Gaussian 09 GINC-KIMIK2020 CBGUSER 000216687 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31720.inp" -scrdir="/scratch/" chk=000216687.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216687 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 34 35 3 4 8 9 5 7 13 6 10 14 6 15 16 17 18 11 19 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 1.4929 1.0168 1.015 1.5688 1.5676 1.5341 1.5356 1.5465 1.5317 1.1177 1.5463 1.5251 1.1179 1.5393 1.1017 1.1031 1.1031 1.1012 1.5494 1.106 1.107 1.095 1.0942 1.0954 1.0944 1.0947 1.0955 1.0956 1.0957 1.0959 1.5342 1.1227 1.099 1.0944 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 34 3 3 3 4 4 8 2 2 2 5 5 7 2 2 2 6 6 10 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 11 11 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 27 27 28 1 1 1 7 7 12 11 11 11 31 31 32 1 1 1 2 2 2 2 2 2 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 12 12 12 34 35 35 4 8 9 8 9 9 5 7 13 7 13 13 6 10 14 10 14 14 6 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 12 30 12 30 30 31 32 33 32 33 33 110.6564 111.2594 106.8785 101.8211 112.0706 110.7365 111.9613 110.6953 109.3959 105.214 114.5991 107.227 113.1247 107.9879 108.3575 105.2234 115.3075 107.5568 112.5783 108.1565 107.7283 106.8568 110.8533 111.0565 111.474 110.5371 106.1278 106.7866 111.0179 110.8608 110.5437 111.6124 106.0868 112.7852 109.693 109.9504 109.8777 109.0253 105.2324 111.441 111.8174 111.0505 106.8706 107.6129 107.8274 112.1201 111.366 111.0744 107.4905 107.2373 107.3094 111.2338 112.2304 110.928 107.4799 107.56 107.179 113.4398 108.8124 106.3367 110.2071 109.0324 108.8613 110.4326 112.3797 111.3355 107.1403 107.5323 107.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 7 7 7 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 12 30 7 12 30 5 7 13 5 7 13 5 7 13 6 10 14 6 10 14 6 10 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 11 19 20 11 19 20 11 19 20 5 17 18 5 17 18 5 17 18 27 28 29 27 28 29 27 28 29 4 17 18 4 17 18 4 17 18 1 12 30 1 12 30 1 12 30 31 32 33 31 32 33 31 32 33 51.9832 175.0373 -67.8497 -66.6779 56.3762 173.4892 35.7575 160.6563 -79.0385 -84.0546 40.8443 161.1494 153.4875 -81.6137 38.6914 -35.9459 -160.6147 79.1936 83.9432 -40.7256 -160.9173 -153.7054 81.6258 -38.5659 176.2949 -64.1632 56.3295 62.601 -177.857 -57.3644 -60.4884 59.0535 179.5462 -56.2879 64.2019 -176.2505 55.8713 176.3611 -64.0913 179.7086 -59.8016 59.7459 -22.4548 -144.1062 98.1721 -148.2728 90.0759 -27.6458 91.812 -29.8393 -147.561 168.2817 45.4585 -69.8056 -71.0982 166.0786 50.8145 48.6052 -74.218 170.5179 22.9326 -97.6361 144.7129 149.2994 28.7308 -88.9202 -91.7913 147.64 29.989 -55.3445 65.1152 -175.023 -176.0877 -55.6281 64.2338 64.7533 -174.7871 -54.9252 -0.281 120.5905 -121.5855 120.9775 -118.151 -0.327 -121.2389 -0.3674 117.4565 -68.7244 168.9922 49.5615 53.9956 -68.2878 172.2815 168.8425 46.5591 -72.8716 50.1819 -69.3899 169.5643 175.1546 55.5828 -65.463 -65.3109 175.1173 54.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6725 LenP2D= 22874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00253 0.00295 0.00311 0.00318 0.00351 0.00417 0.00429 0.00569 0.01741 0.01996 0.02211 0.03474 0.03576 0.03760 0.03794 0.03894 0.04088 0.04343 0.04695 0.04816 0.04896 0.05080 0.05331 0.05360 0.05419 0.05428 0.05447 0.05470 0.05543 0.05583 0.05596 0.05674 0.05734 0.05870 0.06428 0.07211 0.07270 0.07389 0.08539 0.10000 0.10273 0.12369 0.13934 0.14838 0.15403 0.15841 0.15963 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16080 0.16107 0.16126 0.16434 0.17271 0.18369 0.19700 0.22496 0.24580 0.24845 0.26431 0.27545 0.28061 0.28134 0.28898 0.29107 0.29409 0.29698 0.29874 0.30835 0.31571 0.31778 0.32156 0.32942 0.33081 0.33342 0.33428 0.33519 0.33604 0.33721 0.33830 0.34155 0.34182 0.34201 0.34208 0.34240 0.34262 0.34310 0.34324 0.34329 0.34430 0.44260 0.44999 RFO step: Lambda=-7.23669859D-08. 1 2 0.00077323 0.00000048 0.00000063 0.00000053 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 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.80522 1.93887 1.94215 2.97250 2.97001 2.93067 2.92031 2.95064 2.91324 2.10646 2.94505 2.90918 2.10260 2.95347 2.08856 2.09257 2.09221 2.08889 2.95346 2.10072 2.09687 2.08890 2.08864 2.08946 2.09215 2.09123 2.09124 2.09092 2.08976 2.09067 2.91421 2.09493 2.08497 2.09464 2.08840 1.99205 1.96914 1.94189 1.75271 1.94874 1.95194 1.94864 1.94901 1.90944 1.82551 2.03232 1.84059 1.99267 1.88338 1.87928 1.82211 2.03691 1.84758 1.98510 1.88108 1.88147 1.84781 1.94981 1.91897 1.95503 1.93365 1.85977 1.84781 1.91707 1.94315 1.93222 1.96240 1.86212 1.99055 1.92170 1.90982 1.88169 1.89056 1.86511 1.93382 1.93371 1.95661 1.87288 1.88222 1.88143 1.93876 1.94462 1.94077 1.88291 1.88214 1.87167 1.95132 1.94590 1.93067 1.88521 1.87491 1.87245 2.00218 1.89201 1.85972 1.93122 1.88606 1.88843 1.92369 1.93082 1.94022 1.88625 1.90175 1.87964 1.08928 -3.02592 -0.99696 -1.14987 1.01812 3.04707 0.71262 2.92948 -1.27156 -1.35498 0.86189 2.94403 2.78201 -1.28431 0.79784 -0.72659 -2.93391 1.25642 1.34108 -0.86624 -2.95909 -2.79813 1.27774 -0.81511 3.07612 -1.13028 0.97238 1.12954 -3.07686 -0.97420 -1.03685 1.03994 -3.14059 -0.97633 1.12355 -3.07264 0.97234 3.07222 -1.12396 3.13851 -1.04479 1.04221 -0.43573 -2.56833 1.65378 -2.67684 1.47374 -0.58733 1.51795 -0.61465 -2.67572 2.98568 0.86793 -1.17708 -1.16614 2.99929 0.95429 0.92456 -1.19319 3.04499 0.47218 -1.61463 2.60990 2.71144 0.62464 -1.43402 -1.48690 2.70948 0.65083 -0.98715 1.12521 -3.07589 -3.11106 -0.99870 1.08339 1.08750 -3.08332 -1.00124 -0.02214 2.05468 -2.14756 2.10711 -2.09925 -0.01830 -2.10200 -0.02518 2.05577 -1.07502 3.06110 0.99648 1.06476 -1.08231 3.13626 3.07712 0.93005 -1.13456 0.96064 -1.12445 3.07121 -3.11283 1.08527 -1.00225 -1.04966 -3.13474 1.06092 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00015 0.00010 0.00010 0.00007 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00026 -0.00022 -0.00023 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00003 -0.00005 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00005 -0.00004 -0.00002 -0.00006 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0.00015 0.00020 0.00018 0.00017 0.00022 0.00021 0.00082 0.00092 0.00073 0.00066 0.00076 0.00057 0.00069 0.00079 0.00059 -0.00041 -0.00042 -0.00046 -0.00060 -0.00061 -0.00065 -0.00041 -0.00042 -0.00046 -0.00020 -0.00010 -0.00010 -0.00008 -0.00011 0.00001 -0.00005 0.00008 0.00013 0.00009 0.00006 0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00002 0.00021 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00025 0.00007 0.00023 0.00004 -0.00009 -0.00002 -0.00007 -0.00005 0.00016 -0.00001 0.00006 -0.00001 -0.00005 -0.00004 0.00005 -0.00007 -0.00007 0.00002 0.00005 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00009 -0.00005 -0.00005 0.00009 -0.00010 0.00007 0.00004 -0.00007 -0.00004 -0.00010 -0.00011 0.00025 0.00008 0.00009 0.00001 0.00003 0.00001 -0.00005 -0.00011 -0.00008 -0.00004 0.00000 0.00004 0.00008 0.00000 -0.00013 -0.00004 0.00000 0.00003 0.00005 0.00011 -0.00011 0.00016 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0.00000 -0.00001 -0.00007 0.00002 -0.00002 0.00007 0.00016 0.00009 0.00008 0.00006 -0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00006 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00015 0.00001 0.00007 -0.00003 -0.00003 -0.00007 -0.00005 0.00011 0.00004 0.00006 -0.00003 -0.00002 -0.00009 0.00003 -0.00001 -0.00007 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00009 0.00000 -0.00005 0.00005 -0.00005 0.00003 0.00002 -0.00013 -0.00008 -0.00002 -0.00019 0.00033 0.00010 0.00007 0.00003 0.00002 -0.00001 -0.00005 -0.00008 -0.00009 -0.00002 0.00001 0.00004 0.00006 0.00000 -0.00010 -0.00005 0.00000 0.00003 0.00003 0.00010 -0.00029 0.00014 -0.00006 0.00020 0.00000 0.00001 -0.00002 0.00004 -0.00005 0.00010 -0.00003 -0.00004 -0.00117 -0.00101 -0.00096 -0.00105 -0.00089 -0.00084 -0.00016 -0.00011 -0.00006 -0.00010 -0.00005 0.00000 -0.00020 -0.00015 -0.00010 0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00005 0.00004 0.00007 -0.00014 -0.00008 -0.00015 -0.00017 -0.00011 -0.00017 -0.00013 -0.00007 -0.00013 -0.00014 -0.00017 -0.00017 -0.00011 -0.00013 -0.00013 -0.00016 -0.00018 -0.00019 0.00026 0.00033 0.00024 0.00017 0.00024 0.00015 0.00021 0.00027 0.00019 -0.00077 -0.00037 -0.00044 -0.00069 -0.00029 -0.00035 -0.00079 -0.00039 -0.00046 0.00012 0.00021 0.00018 0.00005 0.00014 0.00012 0.00009 0.00018 0.00016 0.00025 0.00018 0.00027 0.00028 0.00021 0.00030 0.00023 0.00016 0.00025 -0.00023 -0.00031 -0.00031 -0.00027 -0.00035 -0.00035 -0.00020 -0.00028 -0.00027 0.00139 0.00126 0.00114 0.00106 0.00093 0.00081 0.00125 0.00112 0.00099 -0.00099 -0.00112 -0.00107 -0.00112 -0.00125 -0.00120 -0.00099 -0.00113 -0.00108 2.80517 1.93888 1.94215 2.97249 2.96994 2.93069 2.92029 2.95072 2.91339 2.10655 2.94513 2.90924 2.10259 2.95350 2.08851 2.09259 2.09221 2.08888 2.95352 2.10068 2.09687 2.08891 2.08864 2.08947 2.09217 2.09123 2.09123 2.09093 2.08978 2.09068 2.91424 2.09488 2.08500 2.09465 2.08841 1.99204 1.96899 1.94190 1.75278 1.94870 1.95191 1.94856 1.94896 1.90955 1.82555 2.03237 1.84056 1.99265 1.88330 1.87931 1.82209 2.03684 1.84760 1.98515 1.88110 1.88146 1.84781 1.94980 1.91895 1.95498 1.93364 1.85986 1.84781 1.91702 1.94320 1.93217 1.96243 1.86214 1.99042 1.92162 1.90980 1.88150 1.89089 1.86521 1.93390 1.93375 1.95663 1.87287 1.88217 1.88136 1.93866 1.94461 1.94078 1.88295 1.88220 1.87167 1.95122 1.94584 1.93067 1.88524 1.87494 1.87255 2.00190 1.89215 1.85966 1.93142 1.88607 1.88844 1.92367 1.93086 1.94017 1.88635 1.90172 1.87961 1.08811 -3.02692 -0.99792 -1.15092 1.01723 3.04623 0.71246 2.92937 -1.27162 -1.35508 0.86183 2.94403 2.78181 -1.28446 0.79774 -0.72657 -2.93389 1.25647 1.34107 -0.86625 -2.95907 -2.79808 1.27778 -0.81504 3.07598 -1.13036 0.97224 1.12937 -3.07697 -0.97437 -1.03698 1.03987 -3.14072 -0.97647 1.12338 -3.07280 0.97223 3.07209 -1.12410 3.13835 -1.04497 1.04202 -0.43546 -2.56800 1.65402 -2.67667 1.47398 -0.58718 1.51816 -0.61438 -2.67554 2.98491 0.86755 -1.17752 -1.16682 2.99901 0.95394 0.92377 -1.19358 3.04453 0.47230 -1.61442 2.61009 2.71149 0.62478 -1.43390 -1.48681 2.70966 0.65098 -0.98690 1.12539 -3.07562 -3.11078 -0.99848 1.08369 1.08773 -3.08316 -1.00099 -0.02237 2.05436 -2.14786 2.10685 -2.09960 -0.01864 -2.10220 -0.02546 2.05550 -1.07363 3.06236 0.99761 1.06582 -1.08138 3.13706 3.07837 0.93117 -1.13357 0.95965 -1.12557 3.07014 -3.11394 1.08402 -1.00345 -1.05065 -3.13588 1.05984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.004396 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 34 35 3 4 8 9 5 7 13 6 10 14 6 15 16 17 18 11 19 20 21 22 23 24 25 26 27 28 29 12 30 31 32 33 1.4845 1.026 1.0277 1.573 1.5717 1.5508 1.5454 1.5614 1.5416 1.1147 1.5585 1.5395 1.1126 1.5629 1.1052 1.1073 1.1071 1.1054 1.5629 1.1117 1.1096 1.1054 1.1053 1.1057 1.1071 1.1066 1.1066 1.1065 1.1059 1.1063 1.5421 1.1086 1.1033 1.1084 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 34 3 3 3 4 4 8 2 2 2 5 5 7 2 2 2 6 6 10 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 11 11 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 27 27 28 1 1 1 7 7 12 11 11 11 31 31 32 1 1 1 2 2 2 2 2 2 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 12 12 12 34 35 35 4 8 9 8 9 9 5 7 13 7 13 13 6 10 14 10 14 14 6 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 12 30 12 30 30 31 32 33 32 33 33 114.1359 112.8232 111.2621 100.4228 111.6543 111.8379 111.6486 111.67 109.4028 104.5938 116.4431 105.4582 114.1716 107.9099 107.6749 104.399 116.7065 105.8586 113.7381 107.7782 107.8002 105.8716 111.7157 109.949 112.0151 110.7899 106.5568 105.8718 109.8401 111.3345 110.7083 112.4373 106.6917 114.0501 110.1052 109.4244 107.8131 108.3209 106.8631 110.7999 110.7935 112.1055 107.3083 107.8432 107.7983 111.0826 111.4188 111.1978 107.8828 107.8384 107.2389 111.8021 111.4918 110.6191 108.0145 107.4244 107.2834 114.7167 108.4039 106.5542 110.6509 108.0635 108.1993 110.2191 110.628 111.1666 108.0744 108.9623 107.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 34 34 34 35 35 35 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 7 7 7 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 7 7 7 30 30 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 12 30 7 12 30 5 7 13 5 7 13 5 7 13 6 10 14 6 10 14 6 10 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 15 16 6 15 16 6 15 16 11 19 20 11 19 20 11 19 20 5 17 18 5 17 18 5 17 18 27 28 29 27 28 29 27 28 29 4 17 18 4 17 18 4 17 18 1 12 30 1 12 30 1 12 30 31 32 33 31 32 33 31 32 62.411 -173.3722 -57.1219 -65.8828 58.3339 174.5843 40.8299 167.847 -72.8547 -77.6348 49.3824 168.6806 159.3975 -73.5854 45.7128 -41.6305 -168.1008 71.9877 76.8383 -49.632 -169.5435 -160.3209 73.2088 -46.7026 176.2487 -64.7602 55.7134 64.7178 -176.2911 -55.8175 -59.4072 59.584 -179.9425 -55.9397 64.3747 -176.0491 55.7111 176.0255 -64.3983 179.8236 -59.862 59.7142 -24.9653 -147.1543 94.7549 -153.3717 84.4393 -33.6515 86.9721 -35.2169 -153.3077 171.0671 49.7286 -67.4416 -66.8146 171.8469 54.6767 52.9737 -68.3648 174.4649 27.0538 -92.5113 149.5364 155.3542 35.789 -82.1632 -85.193 155.2419 37.2896 -56.5594 64.4699 -176.2355 -178.2504 -57.2211 62.0735 62.3093 -176.6614 -57.3668 -1.2687 117.7244 -123.0459 120.7287 -120.2781 -1.0485 -120.4357 -1.4426 117.7871 -61.5941 175.3879 57.094 61.0061 -62.0119 179.6943 176.3061 53.2881 -65.0058 55.0405 -64.4263 175.9675 -178.3519 62.1813 -57.4248 -60.1409 -179.6076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15943 0.83097 0.84764 0.77801 1.10802 1.03284 0.91342 0.40829 0.26156 0.18678 1.17439 0.81392 0.72311 0.51037 0.85056 0.86047 0.85411 0.04575 -0.04377 -0.07883 1.17435 0.81397 0.72141 0.57874 0.86951 0.85196 0.88923 0.00049 -0.00391 0.07151 1.17436 0.81404 0.72335 0.56075 0.86367 0.84954 0.89505 0.00869 0.02487 0.11450 1.17428 0.81418 0.72318 0.61548 0.87129 0.88842 0.90858 0.12194 0.16244 0.23910 1.17429 0.81417 0.72306 0.61985 0.86293 0.89427 0.90814 0.10067 0.17873 0.21898 1.17430 0.81408 0.72356 0.65069 0.87228 0.88865 0.90407 0.06915 0.17874 0.23409 1.17420 0.81422 0.72275 0.72838 0.92775 0.91297 0.88842 0.23219 0.25058 0.16968 1.17423 0.81421 0.72669 0.69563 0.92102 0.90577 0.89433 0.25016 0.20359 0.19520 1.17421 0.81427 0.72535 0.70716 0.88952 0.91975 0.91803 0.17725 0.23963 0.23563 1.17440 0.81411 0.72809 0.56709 0.87323 0.91740 0.77795 0.04477 0.20215 0.01669 1.17422 0.81429 0.72693 0.68380 0.89937 0.91336 0.91005 0.19313 0.21318 0.21604 0.51709 0.31685 0.51578 0.27751 0.51877 0.26622 0.51764 0.26131 0.51729 0.26699 0.51830 0.26899 0.51583 0.28047 0.51532 0.28190 0.51634 0.25416 0.51719 0.25379 0.51703 0.25756 0.51670 0.26873 0.51632 0.26942 0.51552 0.26929 0.51620 0.26832 0.51648 0.25611 0.51522 0.26543 0.51424 0.26227 0.51096 0.24522 0.51576 0.27869 0.51512 0.26934 0.51299 0.23715 0.51146 0.24102 -1.3990 -0.8441 0.2776 1.6574 -87.0743 -77.6449 -77.2095 -4.3299 3.3893 1.5315 -6.4314 2.9980 3.4334 -4.3299 3.3893 1.5315 -35.6057 6.1314 -4.0779 2.6291 -14.5956 15.8653 -2.6357 2.2961 -2.9577 8.9955 -2818.2739 -638.8619 -441.9393 -33.2537 87.3822 17.2092 -29.6427 6.7103 -16.7842 -532.5688 -541.2150 -187.7284 24.0711 2.0118 -7.1712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551705 0.000000 3.146530 1.572979 0.000000 5.368891 1.571662 2.416377 0.000000 3.908350 2.479912 1.561414 2.490731 0.000000 5.251953 2.473272 2.493089 1.558453 1.562910 0.000000 2.566409 2.647742 1.541618 3.864858 2.604971 3.857871 0.000000 5.467709 1.550843 2.584514 2.583334 3.142116 3.126200 3.067771 0.000000 4.813865 1.545360 2.582797 2.579140 3.854434 3.850155 3.298078 2.526973 0.000000 6.876068 2.648558 3.865360 1.539470 3.858260 2.594295 5.200272 3.072805 3.293205 0.000000 1.484457 4.034948 2.604435 5.005685 3.225822 4.715524 1.562903 4.587368 4.621886 6.462451 0.000000 2.455050 5.200433 3.948990 6.351276 4.580057 6.079415 2.553600 5.440419 5.661528 7.731850 1.542134 0.000000 2.737895 2.156727 1.114689 2.684384 2.179684 2.941613 2.159305 3.497698 2.652812 4.180222 2.770313 4.223326 0.000000 5.174303 2.159589 2.679855 1.112647 2.919605 2.173857 4.179551 3.499936 2.661658 2.157592 5.126347 6.561323 2.463882 0.000000 3.610004 3.405718 2.221836 3.262375 1.105220 2.226928 3.085583 4.225318 4.615266 4.666836 3.176787 4.593568 2.398002 3.387838 0.000000 4.306708 3.019626 2.200916 3.250509 1.107338 2.213021 2.689161 3.148384 4.472241 4.422521 3.281633 4.374983 3.064121 3.891660 1.773478 0.000000 6.082192 2.991108 3.232116 2.196765 2.211838 1.107150 4.392531 3.099698 4.446396 2.685539 5.337286 6.562442 3.897414 3.062997 2.967015 2.347596 0.000000 5.659021 3.407181 3.284820 2.214532 2.232345 1.105394 4.690098 4.209224 4.621944 3.050983 5.319915 6.758032 3.439694 2.395504 2.399177 2.959050 1.775022 0.000000 2.814934 2.838847 2.188732 4.266073 3.554229 4.611915 1.111655 3.240346 2.951927 5.487081 2.177483 2.784977 2.552971 4.497482 4.072338 3.723866 5.166102 5.469693 0.000000 3.489400 2.960694 2.178438 4.182250 2.811217 4.009701 1.109614 2.805849 3.828168 5.356517 2.182699 2.721106 3.081208 4.741408 3.455258 2.459274 4.268518 4.949361 1.784003 0.000000 6.468888 2.201028 3.548210 2.877299 4.057289 3.681944 4.123814 1.105397 2.773971 2.789637 5.661887 6.491926 4.335322 3.800150 5.143517 4.112660 3.516207 4.692228 4.155363 3.877816 0.000000 5.282112 2.200844 2.878460 3.546786 3.699755 4.043331 2.783425 1.105259 2.775260 4.128278 4.311674 4.889760 3.794620 4.338128 4.717423 3.563639 4.062917 5.133959 2.716830 2.375448 1.780582 0.000000 5.710624 2.217711 2.826393 2.826255 2.827334 2.808650 3.300049 1.105693 3.508889 3.307128 4.664365 5.503232 3.864665 3.862899 3.919943 2.529881 2.475495 3.896630 3.773348 2.795214 1.787029 1.786408 0.000000 4.568739 2.201073 2.811401 2.805490 4.065492 4.066023 3.658755 3.503516 1.107121 3.647150 4.715631 5.873286 2.417761 2.423910 4.605346 4.877686 4.861978 4.621655 3.335316 4.419871 3.796437 3.798847 4.380496 0.000000 4.592637 2.204949 2.883806 3.549205 4.337370 4.641201 3.046252 2.786114 1.106632 4.302248 4.353930 5.143134 3.023866 3.687191 5.081013 4.798643 5.187395 5.488234 2.365323 3.548569 3.130095 2.575863 3.811787 1.789632 0.000000 5.919819 2.202164 3.550533 2.876706 4.642523 4.325689 4.304199 2.781555 1.106636 3.037010 5.693236 6.684142 3.679248 3.034440 5.475943 5.215081 4.766030 5.073568 3.934640 4.686479 2.569363 3.128061 3.806779 1.789130 1.781892 0.000000 7.207133 2.914660 4.320568 2.204430 4.650285 3.558837 5.561202 3.358206 3.014324 1.106467 6.894817 8.112247 4.522778 2.532353 5.466365 5.254074 3.741983 4.025788 5.632883 5.789951 2.851278 4.277786 3.880898 3.349354 4.012318 2.432244 0.000000 7.339966 2.968550 4.209919 2.200070 4.064547 2.849490 5.377449 2.811978 3.806024 1.105853 6.714122 7.866436 4.766563 3.094767 4.989994 4.359632 2.506272 3.466487 5.708780 5.303517 2.356985 3.878898 2.826280 4.397300 4.667596 3.501282 1.789969 0.000000 7.487409 3.590277 4.597001 2.189407 4.338738 2.873862 6.032264 4.115869 4.228858 1.106336 7.166374 8.516752 4.779541 2.482073 4.975453 4.963250 2.950776 2.930007 6.402939 6.231788 3.861993 5.191692 4.204088 4.383432 5.287175 3.985728 1.783639 1.781532 0.000000 2.090538 4.333315 2.811818 5.033898 2.847540 4.405048 2.178556 4.850099 5.201441 6.500382 1.108590 2.162184 3.056035 5.200870 2.562847 2.774444 4.966374 4.891752 3.083757 2.523732 5.947253 4.746027 4.689179 5.292693 5.115702 6.244412 7.091282 6.706756 7.092434 0.000000 2.665876 6.138798 4.774044 7.178056 5.246504 6.790761 3.515919 6.470846 6.606161 8.613609 2.184395 1.103320 4.907815 7.304005 5.048622 5.059153 7.312299 7.352593 3.796155 3.738261 7.538935 5.971795 6.477098 6.704986 6.124468 7.659874 9.033969 8.790486 9.332116 2.499361 0.000000 2.750425 5.341746 4.284651 6.644835 5.212447 6.619844 2.822830 5.572550 5.512460 7.968441 2.193446 1.108433 4.482938 6.813345 5.338723 5.102314 7.135362 7.357226 2.596470 3.083223 6.545240 4.881357 5.827317 5.725851 4.815066 6.496184 8.204295 8.133357 8.824506 3.092476 1.790192 0.000000 3.427740 5.341489 4.217638 6.512054 4.667187 6.135325 2.791036 5.275693 5.969203 7.797391 2.197784 1.105135 4.741356 6.896228 4.816795 4.207052 6.436990 6.895294 3.134590 2.495194 6.314724 4.661889 5.189840 6.357445 5.451702 6.916770 8.233990 7.775949 8.614099 2.518731 1.797516 1.787353 0.000000 1.026008 4.287397 2.903956 4.843223 3.543787 4.729736 2.863875 5.419238 4.577510 6.363092 2.121761 3.384654 2.217501 4.495207 3.114687 4.169155 5.665934 4.987241 3.217133 3.864435 6.371622 5.433860 5.662547 4.168205 4.582108 5.663259 6.718160 6.935941 6.863794 2.419381 3.605858 3.727575 4.264634 0.000000 1.027741 4.764895 3.573447 5.737369 4.620819 5.869206 2.871979 5.677649 4.707377 7.181695 2.107941 2.683270 3.103765 5.494798 4.467914 5.045013 6.710865 6.339759 2.705838 3.833138 6.609832 5.370321 6.088739 4.420922 4.313967 5.786058 7.363721 7.678007 7.860708 2.977622 2.957842 2.545393 3.723347 1.695205 0.000000 1.6559145 0.4903992 0.4589487 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= 164 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7021 NPrTT= 34251 LenC2= 6718 LenP2D= 22772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.15D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -486.636723423349 -486.748039952021 -0.111316528672 -487.020324936476 -0.272284984454 -487.022119447086 -0.001794510610 -487.024635466625 -0.002516019539 -487.024655123426 -0.000019656801 -487.024660045507 -0.000004922081 -487.024888375809 -0.000228330302 -487.024888893939 -0.000000518130 -487.024888879626 0.000000014313 -487.024888945114 -0.000000065488 -487.024888945833 -0.000000000719 -487.024888945960 -0.000000000127 -487.024888945963 -0.000000000003 -487.024888946 14 4.847041776275e+02 -2.706821811219e+03 9.464920585858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50420690e-01 -3.32101414e-01 1.09201694e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000226855 0.007122740 0.007031902 0.000391257 0.003870594 -0.010506259 -0.002432375 -0.002807151 0.002031189 0.000609956 0.000574423 -0.002095423 0.007096968 0.006339765 0.000513671 -0.004661414 0.006369798 0.000139409 -0.000101659 0.000996230 0.001268847 -0.000555650 0.002187134 0.002509229 -0.001058136 -0.001519719 0.001672649 -0.003436678 -0.001287880 -0.002276444 0.003679659 0.002484886 -0.000355558 0.005545154 0.007767802 -0.001903343 -0.002551071 -0.001758496 0.001674112 0.002254743 -0.001933760 0.003520397 0.001702734 0.002125120 -0.000288315 0.001605130 -0.001462382 0.002127235 -0.001888360 -0.001237987 0.002102712 -0.001708438 0.002507022 -0.001114288 0.004166149 -0.002634750 -0.003235904 -0.001168273 0.002324901 0.001285353 -0.005733482 -0.002843055 -0.000285265 0.005392495 -0.004112337 0.000280219 0.000243961 0.003843521 0.006415631 0.000971836 0.004864807 -0.006469692 0.005642259 -0.005860832 0.000927643 -0.006377165 -0.004261898 0.000399906 -0.003732619 -0.005938575 -0.003361155 0.001033561 -0.000049327 0.006004041 -0.004354647 0.004712276 -0.001750377 0.000746970 -0.008847795 -0.000639660 0.002819912 0.002290770 -0.001800293 -0.001752249 -0.008714828 -0.001825652 -0.002359897 0.000870717 0.006767919 -0.007383071 0.008159736 -0.008060750 0.007125586 -0.014141469 -0.000703683 0.014141469 0.004156234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -487.030503220688 -487.030518218803 -0.000014998115 -487.030517614492 0.000000604311 -487.030518638508 -0.000001024016 -487.030518641145 -0.000000002637 -487.030518641798 -0.000000000654 -487.030518641817 -0.000000000019 -487.030518641819 -0.000000000002 -487.030518642 8 4.842676636683e+02 -2.694972536251e+03 9.408874559100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502519. IVT= 103280 IEndB= 103280 NGot= 939524096 MDV= 843350226 LenX= 843350226 LenY= 843322229 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.962512 -9.919157 -9.900977 -9.890674 -9.889272 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 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-2.34918160e-01 -2.87471919e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1936 -0.5971 -0.0731 1.3366 -86.7405 -78.1777 -76.4316 -3.8383 2.0558 1.0402 -6.2906 2.2722 4.0183 -3.8383 2.0558 1.0402 -33.5621 7.6310 -8.7507 1.2569 -13.9580 10.6626 1.5813 3.1753 -3.9741 8.0487 -2890.7717 -658.2434 -427.9107 -36.9657 70.3958 13.1027 -17.6729 1.0428 -6.6211 -555.3352 -536.1683 -188.1899 28.7183 4.1633 -7.5174 0 -487.0305186 3.94E-9 1.709E-5 -4.6768799,1.6893589,2.987521,-2.8537086,1.52843,0.7733696 C01 [X(C11H23N1)] -0.4696017 -0.2349182 -0.0287472 @ -0.000055160 0.000018980 0.000009888 -0.000006590 0.000003226 -0.000044984 -0.000016912 -0.000031606 0.000015663 0.000005234 -0.000032108 0.000001645 0.000034173 0.000046838 -0.000000343 -0.000000472 0.000041179 -0.000012070 0.000030357 -0.000032254 0.000039477 -0.000012813 0.000011899 -0.000014455 -0.000009501 -0.000000633 -0.000010177 -0.000038939 0.000002027 -0.000003712 0.000046958 0.000000091 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AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216687 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23322.inp" -scrdir="/scratch/" chk=000216687-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 000216687 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 14 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 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000287 0.000074 0.101062 0.027625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.483467e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.7868823319 166 380 166 48 48 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 35 35 35 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 0 146.12439999999998 AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551704 0.000000 3.146530 1.572978 0.000000 5.368891 1.571662 2.416377 0.000000 3.908351 2.479912 1.561414 2.490731 0.000000 5.251953 2.473272 2.493089 1.558453 1.562910 0.000000 2.566409 2.647742 1.541618 3.864859 2.604972 3.857871 0.000000 5.467709 1.550843 2.584514 2.583335 3.142116 3.126200 3.067771 0.000000 4.813865 1.545360 2.582797 2.579140 3.854434 3.850155 3.298078 2.526973 0.000000 6.876068 2.648559 3.865361 1.539471 3.858261 2.594295 5.200273 3.072805 3.293205 0.000000 1.484457 4.034948 2.604435 5.005685 3.225822 4.715523 1.562903 4.587368 4.621885 6.462452 0.000000 2.455051 5.200433 3.948991 6.351276 4.580057 6.079415 2.553600 5.440419 5.661528 7.731851 1.542134 0.000000 2.737894 2.156727 1.114689 2.684385 2.179684 2.941613 2.159306 3.497698 2.652812 4.180223 2.770312 4.223326 0.000000 5.174303 2.159589 2.679855 1.112647 2.919604 2.173857 4.179552 3.499936 2.661659 2.157593 5.126347 6.561324 2.463882 0.000000 3.610005 3.405717 2.221836 3.262374 1.105220 2.226927 3.085583 4.225318 4.615265 4.666836 3.176787 4.593568 2.398003 3.387838 0.000000 4.306708 3.019626 2.200916 3.250509 1.107338 2.213021 2.689161 3.148384 4.472240 4.422521 3.281633 4.374982 3.064121 3.891660 1.773477 0.000000 6.082192 2.991108 3.232117 2.196764 2.211838 1.107149 4.392532 3.099698 4.446396 2.685539 5.337286 6.562443 3.897414 3.062997 2.967014 2.347597 0.000000 5.659021 3.407181 3.284821 2.214531 2.232345 1.105394 4.690099 4.209224 4.621944 3.050983 5.319915 6.758032 3.439695 2.395504 2.399178 2.959050 1.775021 0.000000 2.814933 2.838847 2.188731 4.266073 3.554229 4.611914 1.111654 3.240347 2.951927 5.487081 2.177483 2.784977 2.552971 4.497482 4.072337 3.723865 5.166101 5.469693 0.000000 3.489400 2.960694 2.178438 4.182251 2.811217 4.009700 1.109614 2.805849 3.828168 5.356517 2.182699 2.721107 3.081208 4.741408 3.455257 2.459273 4.268518 4.949361 1.784003 0.000000 6.468889 2.201029 3.548210 2.877299 4.057290 3.681944 4.123814 1.105397 2.773971 2.789637 5.661887 6.491927 4.335323 3.800151 5.143517 4.112660 3.516207 4.692228 4.155363 3.877816 0.000000 5.282112 2.200844 2.878459 3.546787 3.699755 4.043331 2.783425 1.105259 2.775259 4.128278 4.311674 4.889760 3.794620 4.338128 4.717423 3.563639 4.062918 5.133959 2.716830 2.375449 1.780582 0.000000 5.710624 2.217711 2.826392 2.826256 2.827334 2.808649 3.300049 1.105693 3.508890 3.307129 4.664365 5.503232 3.864665 3.862899 3.919942 2.529881 2.475495 3.896630 3.773348 2.795214 1.787030 1.786408 0.000000 4.568739 2.201072 2.811400 2.805489 4.065492 4.066022 3.658755 3.503516 1.107121 3.647149 4.715631 5.873287 2.417760 2.423910 4.605346 4.877685 4.861978 4.621655 3.335316 4.419871 3.796437 3.798846 4.380496 0.000000 4.592637 2.204948 2.883805 3.549205 4.337370 4.641200 3.046252 2.786114 1.106631 4.302248 4.353930 5.143135 3.023866 3.687191 5.081013 4.798642 5.187394 5.488234 2.365323 3.548569 3.130095 2.575863 3.811787 1.789632 0.000000 5.919819 2.202164 3.550532 2.876707 4.642523 4.325689 4.304199 2.781556 1.106636 3.037011 5.693236 6.684142 3.679248 3.034440 5.475943 5.215081 4.766030 5.073568 3.934640 4.686479 2.569363 3.128060 3.806780 1.789130 1.781891 0.000000 7.207133 2.914661 4.320568 2.204430 4.650286 3.558838 5.561203 3.358207 3.014324 1.106466 6.894817 8.112248 4.522778 2.532353 5.466366 5.254074 3.741983 4.025788 5.632883 5.789951 2.851278 4.277786 3.880899 3.349354 4.012318 2.432244 0.000000 7.339967 2.968550 4.209919 2.200070 4.064548 2.849491 5.377450 2.811978 3.806024 1.105853 6.714122 7.866436 4.766564 3.094768 4.989995 4.359633 2.506273 3.466487 5.708780 5.303517 2.356986 3.878899 2.826281 4.397300 4.667596 3.501283 1.789969 0.000000 7.487409 3.590277 4.597001 2.189407 4.338738 2.873863 6.032264 4.115870 4.228858 1.106336 7.166374 8.516752 4.779542 2.482073 4.975454 4.963250 2.950776 2.930007 6.402938 6.231788 3.861993 5.191692 4.204088 4.383431 5.287175 3.985728 1.783638 1.781532 0.000000 2.090539 4.333315 2.811818 5.033898 2.847540 4.405047 2.178556 4.850099 5.201441 6.500382 1.108591 2.162185 3.056035 5.200869 2.562847 2.774443 4.966373 4.891752 3.083757 2.523732 5.947253 4.746027 4.689178 5.292693 5.115702 6.244412 7.091282 6.706756 7.092434 0.000000 2.665877 6.138798 4.774044 7.178056 5.246505 6.790761 3.515919 6.470846 6.606161 8.613609 2.184395 1.103319 4.907815 7.304006 5.048622 5.059153 7.312299 7.352594 3.796156 3.738261 7.538935 5.971795 6.477098 6.704987 6.124469 7.659874 9.033970 8.790487 9.332116 2.499362 0.000000 2.750425 5.341746 4.284651 6.644835 5.212447 6.619843 2.822830 5.572551 5.512460 7.968442 2.193446 1.108433 4.482937 6.813345 5.338722 5.102313 7.135362 7.357226 2.596470 3.083223 6.545240 4.881357 5.827316 5.725851 4.815067 6.496184 8.204296 8.133358 8.824506 3.092476 1.790192 0.000000 3.427740 5.341488 4.217638 6.512054 4.667187 6.135324 2.791035 5.275693 5.969202 7.797391 2.197784 1.105135 4.741355 6.896227 4.816794 4.207051 6.436989 6.895293 3.134590 2.495194 6.314723 4.661889 5.189839 6.357444 5.451701 6.916769 8.233990 7.775949 8.614099 2.518731 1.797516 1.787353 0.000000 1.026008 4.287397 2.903956 4.843223 3.543786 4.729735 2.863875 5.419238 4.577509 6.363092 2.121761 3.384654 2.217501 4.495207 3.114687 4.169154 5.665933 4.987241 3.217132 3.864435 6.371621 5.433859 5.662546 4.168204 4.582108 5.663258 6.718160 6.935942 6.863794 2.419381 3.605859 3.727575 4.264634 0.000000 1.027740 4.764895 3.573447 5.737369 4.620818 5.869205 2.871978 5.677649 4.707377 7.181695 2.107941 2.683270 3.103765 5.494798 4.467914 5.045012 6.710865 6.339759 2.705837 3.833137 6.609831 5.370321 6.088738 4.420922 4.313967 5.786058 7.363721 7.678007 7.860707 2.977622 2.957842 2.545393 3.723347 1.695205 0.000000 C11H23N 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 0 146.12439999999998 AuxInfo=1/0/N:10,12,8,9,6,5,7,4,11,3,2,1/E:(3,4)/rA:35NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s2;s2;s4;s1s7;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6559145 0.4903991 0.4589487 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= 7021 NPrTT= 34251 LenC2= 6718 LenP2D= 22772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.15D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 165 165 165 165 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -486.658742259519 -486.764529218442 -0.105786958923 -487.026280499825 -0.261751281384 -487.027654078590 -0.001373578764 -487.030294382402 -0.002640303812 -487.030311586208 -0.000017203807 -487.030316318875 -0.000004732667 -487.030479540864 -0.000163221989 -487.030479919381 -0.000000378517 -487.030479912449 0.000000006932 -487.030479961353 -0.000000048904 -487.030479961912 -0.000000000559 -487.030479962002 -0.000000000090 -487.030479962005 -0.000000000003 -487.030479962 14 4.842678894112e+02 -2.694972712599e+03 9.408874608942e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502803. IVT= 103564 IEndB= 103564 NGot= 939524096 MDV= 843349942 LenX= 843349942 LenY= 843321945 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= 13861 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98409310. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 5.66D-15 1.00D-09 XBig12= 1.07D+02 1.79D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 5.66D-15 1.00D-09 XBig12= 5.70D+00 2.77D-01. 105 vectors produced by pass 2 Test12= 5.66D-15 1.00D-09 XBig12= 1.01D-02 9.52D-03. 105 vectors produced by pass 3 Test12= 5.66D-15 1.00D-09 XBig12= 1.08D-06 8.22D-05. 38 vectors produced by pass 4 Test12= 5.66D-15 1.00D-09 XBig12= 5.23D-11 5.16D-07. 3 vectors produced by pass 5 Test12= 5.66D-15 1.00D-09 XBig12= 2.92D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.289 -2.059 116.250 1.550 0.564 110.509 193.522 -3.046 189.556 -0.904 0.224 191.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870.900S 2017-11-22T02:55:15.000+01:00 -13.96251 -9.91916 -9.90096 -9.89067 -9.88927 -9.88229 -9.88175 -9.87965 -9.87634 -9.87627 -9.87427 -9.87389 -0.79480 -0.76394 -0.68536 -0.67581 -0.65610 -0.61959 -0.60929 -0.56484 -0.56224 -0.51820 -0.48053 -0.46095 -0.43702 -0.41742 -0.40465 -0.39572 -0.38749 -0.37498 -0.36746 -0.35767 -0.34477 -0.33873 -0.33115 -0.32524 -0.32002 -0.31451 -0.30656 -0.30053 -0.28989 -0.27819 -0.26705 -0.26560 -0.25982 -0.25723 -0.24472 -0.16761 0.06074 0.07409 0.08862 0.09647 0.10232 0.10886 0.11460 0.12083 0.12680 0.12980 0.13264 0.13725 0.14525 0.14873 0.15062 0.15706 0.16241 0.16875 0.17267 0.17441 0.18248 0.19340 0.19433 0.19898 0.20745 0.21801 0.22021 0.22851 0.23427 0.24116 0.25048 0.25791 0.26757 0.27768 0.28279 0.28551 0.30000 0.30267 0.30982 0.31269 0.31863 0.32514 0.35325 0.35778 0.36725 0.37968 0.39342 0.39615 0.40772 0.42220 0.43045 0.43551 0.43574 0.46177 0.46531 0.48264 0.49471 0.50553 0.51744 0.53758 0.54171 0.55105 0.58223 0.59680 0.61708 0.63042 0.65220 0.69463 0.73161 0.74962 0.77755 0.84596 0.88073 0.90235 0.91640 0.94316 0.95262 0.96586 0.98815 0.99830 1.02219 1.02884 1.04218 1.06325 1.07291 1.08541 1.09475 1.10812 1.12201 1.12765 1.14850 1.15114 1.18902 1.19719 1.21547 1.22011 1.23626 1.23981 1.25588 1.29179 1.32319 1.35049 1.37004 1.44598 1.53113 1.55889 22.46089 22.56574 22.60983 22.62085 22.64359 22.66368 22.67392 22.68982 22.70257 22.72189 22.73929 31.48365 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.558335 0.299683 0.018405 -0.023327 -0.516079 -0.485287 -0.493937 -0.806067 -0.770763 -0.793638 -0.099650 -0.716672 0.173767 0.201377 0.211061 0.218680 0.213454 0.206272 0.191426 0.197501 0.219617 0.223617 0.225690 0.207270 0.212075 0.212202 0.214717 0.220788 0.215705 0.224024 0.240657 0.195380 0.207073 0.262039 0.251275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.045021 0.299683 0.192172 0.178050 -0.086338 -0.065560 -0.105011 -0.137143 -0.139217 -0.142427 0.124374 -0.073562 0.00000 -4.64779290e-01 -2.45277799e-01 -1.29863388e-02 1.42289246e+02 -2.05864619e+00 1.16250155e+02 1.55014433e+00 5.64216546e-01 1.10509179e+02 -27.3207 -5.8060 -0.0003 0.0005 0.0006 8.1477 35.8671 64.4240 93.8781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7145 64.3168 93.8513 98.5575 139.0498 198.0671 208.0975 228.2048 234.1633 235.0086 250.0760 252.4596 279.4659 296.4237 316.3049 354.9205 407.1084 423.7619 437.9473 502.8826 522.7697 540.1861 607.1611 629.1698 698.1346 787.9564 806.6011 835.5104 854.9049 884.1569 927.8808 930.9026 934.2739 957.9274 976.5589 986.6297 996.3414 1016.1839 1046.0134 1057.7239 1076.7843 1109.7854 1125.8360 1134.8138 1149.2458 1172.2634 1198.4666 1219.4695 1226.0918 1229.9970 1258.2923 1263.6885 1282.4659 1283.1118 1295.6905 1320.4908 1325.1228 1333.6981 1352.0540 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