Gaussian 09 GINC-KIMIK2073 CBGUSER 000233818 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23750.inp" -scrdir="/scratch/" chk=000233818.chk nprocshared=4 mem=3GB #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 000233818 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 33 14 7 31 32 5 7 9 11 6 12 13 8 10 15 8 14 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 1.3833 0.9921 1.2064 1.4767 1.0181 1.0159 1.5862 1.5917 1.5639 1.5088 1.5744 1.5337 1.5272 1.5504 1.5536 1.0949 1.5616 1.5471 1.1032 1.1031 1.5503 1.0979 1.1021 1.0996 1.1015 1.0994 1.0965 1.098 1.0938 1.0957 1.0958 1.098 1.0954 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 31 5 5 5 7 7 9 4 4 4 6 6 12 5 5 5 8 8 10 3 3 3 4 4 8 6 6 6 7 7 16 4 4 4 10 10 18 6 6 6 9 9 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 1 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 13 13 13 13 13 13 14 14 14 33 31 32 32 7 9 11 9 11 11 6 12 13 12 13 13 8 10 15 10 15 15 4 8 14 8 14 14 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 7 7 112.7629 111.509 111.704 108.1781 102.2943 101.1088 117.3174 106.0726 114.6157 113.7665 92.5321 113.7141 115.773 113.6373 114.0997 106.9016 102.7988 102.908 115.1264 106.9677 113.6916 114.1174 113.4307 111.1679 108.9633 103.0361 110.6033 109.5009 103.4774 111.151 112.0329 111.3101 112.3067 106.6684 103.6906 113.5836 110.3895 112.644 111.4707 105.2249 103.4784 111.5078 111.7898 111.8991 111.7109 106.5749 111.3452 111.4518 111.5479 107.5492 107.8887 106.8324 113.6378 110.6782 110.7783 106.9092 107.0102 107.5408 113.31 111.0838 111.1593 105.9794 107.0885 107.9108 118.7367 110.0716 131.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 33 33 31 31 31 32 32 32 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 9 9 9 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 3 3 3 4 4 4 14 14 14 3 3 4 4 8 8 4 4 4 18 18 18 19 19 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 2 7 4 8 14 4 8 14 6 12 13 6 12 13 6 12 13 3 8 14 3 8 14 3 8 14 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 8 10 15 8 10 15 8 10 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 16 17 7 16 17 7 16 17 9 20 21 9 20 21 9 20 21 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 6 20 21 6 20 21 6 20 21 1.469 179.0725 -58.5063 -174.0652 65.1659 -179.6892 64.752 -56.0169 -53.6405 -170.8842 64.7336 55.7226 -61.521 174.0968 -179.9669 62.7894 -61.5927 -87.3731 32.9121 149.8554 167.0813 -72.6336 44.3097 40.6873 160.9725 -82.0843 -37.7468 -160.3433 81.7551 68.6567 -53.9399 -171.8414 -164.4366 72.9668 -44.9347 173.1762 -66.7322 52.5865 53.1581 173.2497 -67.4316 -69.1522 50.9394 170.2581 56.3498 -54.6945 -179.4795 173.6588 62.6145 -62.1705 -63.4237 -174.468 60.747 50.4036 170.7051 -70.1016 -53.7737 66.5278 -174.279 179.4402 -60.2583 58.935 -51.8064 67.3625 -172.4615 53.8415 173.0104 -66.8136 -179.6474 -60.4785 59.6974 -38.2844 81.2815 -159.4861 69.7036 -170.7305 -51.4981 -163.3975 -43.8316 75.4008 33.7308 -86.7129 154.0944 -74.1803 165.376 46.1834 159.1734 38.7297 -80.463 124.7327 5.276 -114.2504 2.9063 -116.5503 123.9232 -114.8154 125.7279 6.2015 -53.3273 123.8823 72.0085 -110.7819 -175.1132 2.0964 2.709 122.8863 -117.7084 125.9253 -113.8974 5.5079 -116.0509 4.1264 123.5317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7278 LenP2D= 25338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00333 0.00345 0.00372 0.00449 0.00654 0.00821 0.01929 0.02208 0.02733 0.02962 0.03041 0.03274 0.03605 0.03827 0.03893 0.04183 0.04710 0.04949 0.04973 0.05127 0.05150 0.05317 0.05366 0.05513 0.05606 0.05662 0.05705 0.05764 0.05830 0.05925 0.06617 0.06741 0.06786 0.06950 0.07255 0.07853 0.08411 0.09093 0.09283 0.10455 0.11292 0.11875 0.14170 0.15379 0.15679 0.15882 0.16000 0.16000 0.16000 0.16003 0.16013 0.16042 0.16118 0.16175 0.16514 0.16943 0.20397 0.21940 0.23222 0.24569 0.24779 0.25345 0.26135 0.26710 0.26828 0.27412 0.29033 0.29646 0.30776 0.31753 0.33327 0.33475 0.33513 0.33556 0.33754 0.33839 0.33915 0.33973 0.34014 0.34093 0.34145 0.34183 0.34265 0.34290 0.34382 0.35402 0.36085 0.44650 0.44900 0.47966 0.49371 0.89112 RFO step: Lambda=-4.87771317D-07. 1 2 3 0.00196042 0.00000397 0.00000000 0.00000378 0.00000022 0.00000022 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.67297 1.88119 2.36537 2.80656 1.93949 1.94120 3.01361 3.02465 2.95837 2.89246 2.96395 2.93063 2.92885 2.93390 2.95011 2.08549 2.96598 2.92382 2.08659 2.08327 2.96899 2.08710 2.08731 2.08669 2.08687 2.08774 2.09000 2.08829 2.08340 2.09157 2.09102 2.07805 2.09207 2.09304 1.89446 1.97516 1.96787 1.95220 1.78785 1.75644 2.03574 1.83937 2.00836 2.00374 1.62553 1.98577 2.01160 1.97962 2.00003 1.86011 1.78937 1.80066 2.01069 1.87291 1.97856 1.99116 1.97743 1.93832 1.87530 1.79535 1.95015 1.92775 1.80934 1.93984 1.95960 1.91161 1.94742 1.89519 1.81384 1.96723 1.91368 1.96590 1.95146 1.85362 1.79537 1.95056 1.94055 1.94834 1.95458 1.87559 1.94486 1.92589 1.93999 1.88052 1.88982 1.88044 1.99381 1.90862 1.92971 1.87555 1.88216 1.86926 1.96474 1.92066 1.91980 1.86821 1.91505 1.87252 2.09934 1.94197 2.24011 0.00793 3.09086 -1.21822 3.05456 0.94452 2.82735 0.81694 -1.29309 -0.91845 -2.96633 1.16065 0.97586 -1.07202 3.05496 -3.12786 1.10745 -1.04876 -1.55908 0.53489 2.60282 2.89366 -1.29555 0.77238 0.66787 2.76184 -1.45341 -0.65960 -2.79336 1.42899 1.19391 -0.93985 -3.00069 -2.86069 1.28873 -0.77210 -3.12477 -1.03638 1.04875 1.06326 -3.13154 -1.04641 -1.07672 1.01166 3.09679 0.98758 -0.95685 -3.13824 3.04063 1.09619 -1.08519 -1.10106 -3.04550 1.05630 1.00768 3.11008 -1.11905 -0.82202 1.28039 -2.94874 -3.03904 -0.93663 1.11743 -0.70463 1.37768 -2.84610 1.15252 -3.04837 -0.98896 -2.92586 -0.84356 1.21586 -0.69422 1.35781 -2.79863 1.19567 -3.03549 -0.90874 -2.87290 -0.82087 1.30588 0.58193 -1.51052 2.67684 -1.30005 2.89068 0.79486 2.77595 0.68350 -1.41232 2.20691 0.13531 -1.96364 0.08613 -1.98547 2.19877 -1.99743 2.21415 0.11521 -0.99274 2.08426 1.18653 -2.01966 -3.10942 -0.03242 0.05685 2.15084 -2.02835 2.19148 -1.99771 0.10629 -2.00587 0.08812 2.19212 -0.00006 0.00004 0.00005 -0.00002 0.00001 -0.00002 0.00005 -0.00006 0.00002 -0.00002 -0.00009 0.00005 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00009 0.00000 -0.00005 0.00004 -0.00005 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 -0.00007 -0.00010 -0.00003 -0.00008 0.00000 -0.00005 -0.00009 -0.00007 0.00004 0.00003 -0.00006 -0.00006 0.00000 0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00008 -0.00001 0.00002 0.00007 0.00002 -0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00004 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 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0.00102 0.00123 0.00105 0.00106 0.00127 0.00109 0.00202 0.00223 0.00205 0.00127 0.00078 0.00111 0.00061 0.00051 0.00001 0.00046 0.00078 0.00070 0.00070 0.00101 0.00094 0.00088 0.00119 0.00112 -0.00003 0.00005 -0.00011 -0.00008 0.00004 0.00002 0.00036 -0.00001 -0.00014 -0.00002 -0.00024 0.00003 0.00019 -0.00016 0.00012 -0.00002 0.00000 0.00030 0.00003 -0.00009 -0.00012 -0.00006 -0.00008 -0.00009 -0.00006 -0.00006 -0.00004 -0.00008 -0.00010 -0.00001 -0.00009 0.00009 -0.00005 -0.00010 -0.00006 -0.00008 0.00003 -0.00052 -0.00036 0.00016 0.00019 0.00009 0.00007 -0.00017 0.00007 0.00052 -0.00040 -0.00032 -0.00057 0.00059 -0.00066 0.00023 -0.00011 0.00035 0.00011 0.00005 -0.00007 0.00036 0.00062 0.00000 -0.00068 -0.00028 0.00003 -0.00009 0.00000 -0.00036 0.00012 0.00028 -0.00009 0.00017 -0.00028 0.00019 -0.00012 0.00011 0.00019 0.00019 -0.00027 0.00005 -0.00013 -0.00002 0.00008 -0.00019 0.00017 -0.00006 0.00017 -0.00018 -0.00001 -0.00002 0.00012 -0.00009 0.00016 -0.00018 -0.00063 0.00001 0.00016 0.00066 0.00012 -0.00029 0.00004 -0.00012 0.00010 0.00001 0.00030 0.00103 0.00084 0.00057 0.00179 0.00160 0.00133 -0.00025 -0.00007 -0.00099 -0.00020 -0.00002 -0.00095 -0.00018 0.00000 -0.00093 -0.00109 -0.00069 -0.00135 -0.00117 -0.00077 -0.00142 -0.00108 -0.00068 -0.00133 -0.00018 -0.00044 -0.00050 -0.00049 -0.00075 -0.00081 -0.00043 -0.00070 -0.00076 -0.00026 -0.00041 -0.00065 0.00002 -0.00013 -0.00037 -0.00003 -0.00018 -0.00042 0.00090 0.00067 0.00051 0.00143 0.00120 0.00103 0.00150 0.00127 0.00111 0.00482 0.00468 0.00453 0.00463 0.00449 0.00434 0.00514 0.00501 0.00485 0.00533 0.00576 0.00550 0.00481 0.00524 0.00498 0.00445 0.00488 0.00462 -0.00126 -0.00171 -0.00142 -0.00115 -0.00160 -0.00131 -0.00073 -0.00119 -0.00090 -0.00064 -0.00091 -0.00082 -0.00013 -0.00039 -0.00030 -0.00058 -0.00085 -0.00076 0.00120 0.00146 0.00128 0.00110 0.00137 0.00119 0.00203 0.00229 0.00211 0.00085 0.00117 0.00075 0.00107 0.00018 0.00050 0.00057 0.00093 0.00084 0.00082 0.00118 0.00109 0.00101 0.00137 0.00128 2.67294 1.88124 2.36526 2.80648 1.93953 1.94123 3.01397 3.02463 2.95822 2.89244 2.96371 2.93066 2.92905 2.93374 2.95023 2.08547 2.96598 2.92412 2.08662 2.08318 2.96887 2.08704 2.08723 2.08660 2.08681 2.08768 2.08996 2.08821 2.08330 2.09156 2.09093 2.07814 2.09202 2.09293 1.89440 1.97508 1.96790 1.95168 1.78749 1.75660 2.03593 1.83946 2.00844 2.00357 1.62560 1.98629 2.01120 1.97929 1.99946 1.86070 1.78871 1.80090 2.01058 1.87326 1.97867 1.99121 1.97736 1.93868 1.87592 1.79535 1.94947 1.92747 1.80936 1.93975 1.95961 1.91124 1.94754 1.89547 1.81375 1.96740 1.91340 1.96609 1.95135 1.85373 1.79556 1.95075 1.94028 1.94839 1.95444 1.87557 1.94495 1.92569 1.94016 1.88046 1.88999 1.88026 1.99380 1.90860 1.92982 1.87546 1.88232 1.86908 1.96411 1.92066 1.91996 1.86887 1.91517 1.87223 2.09938 1.94185 2.24021 0.00793 3.09116 -1.21719 3.05540 0.94509 2.82914 0.81854 -1.29177 -0.91870 -2.96639 1.15965 0.97566 -1.07204 3.05401 -3.12804 1.10745 -1.04968 -1.56018 0.53420 2.60147 2.89249 -1.29632 0.77095 0.66679 2.76117 -1.45474 -0.65978 -2.79380 1.42849 1.19342 -0.94060 -3.00150 -2.86113 1.28804 -0.77286 -3.12503 -1.03679 1.04809 1.06328 -3.13167 -1.04678 -1.07675 1.01148 3.09637 0.98849 -0.95618 -3.13773 3.04205 1.09739 -1.08416 -1.09956 -3.04422 1.05741 1.01250 3.11477 -1.11452 -0.81739 1.28488 -2.94440 -3.03389 -0.93162 1.12228 -0.69930 1.38343 -2.84060 1.15733 -3.04313 -0.98397 -2.92141 -0.83868 1.22048 -0.69547 1.35610 -2.80004 1.19452 -3.03709 -0.91005 -2.87364 -0.82206 1.30498 0.58129 -1.51143 2.67602 -1.30018 2.89029 0.79455 2.77537 0.68265 -1.41308 2.20811 0.13677 -1.96236 0.08724 -1.98410 2.19995 -1.99540 2.21645 0.11732 -0.99188 2.08543 1.18728 -2.01859 -3.10923 -0.03192 0.05742 2.15177 -2.02751 2.19231 -1.99653 0.10738 -2.00486 0.08949 2.19340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000031 0.009135 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059925e-06 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 33 14 7 31 32 5 7 9 11 6 12 13 8 10 15 8 14 16 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4145 0.9955 1.2517 1.4852 1.0263 1.0272 1.5947 1.6006 1.5655 1.5306 1.5685 1.5508 1.5499 1.5526 1.5611 1.1036 1.5695 1.5472 1.1042 1.1024 1.5711 1.1044 1.1046 1.1042 1.1043 1.1048 1.106 1.1051 1.1025 1.1068 1.1065 1.0997 1.1071 1.1076 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 7 7 31 5 5 5 7 7 9 4 4 4 6 6 12 5 5 5 8 8 10 3 3 3 4 4 8 6 6 6 7 7 16 4 4 4 10 10 18 6 6 6 9 9 20 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 1 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 13 13 13 13 13 13 14 14 14 33 31 32 32 7 9 11 9 11 11 6 12 13 12 13 13 8 10 15 10 15 15 4 8 14 8 14 14 7 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 7 7 108.5445 113.1684 112.7504 111.8528 102.4365 100.6367 116.6395 105.388 115.0708 114.8057 93.1363 113.7761 115.2561 113.4237 114.5931 106.5766 102.5234 103.1704 115.2041 107.31 113.3631 114.0851 113.2983 111.0575 107.4468 102.8658 111.7353 110.452 103.6674 111.1448 112.277 109.5269 111.5789 108.5864 103.9255 112.7142 109.6459 112.6378 111.8107 106.2044 102.8673 111.759 111.1851 111.6317 111.989 107.4634 111.4324 110.3451 111.1534 107.7459 108.2785 107.7412 114.2368 109.3558 110.564 107.4612 107.8399 107.1007 112.5714 110.0455 109.9963 107.0407 109.7243 107.2878 120.2831 111.2667 128.349 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 33 33 31 31 31 32 32 32 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 9 9 9 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 3 3 3 4 4 4 14 14 14 3 3 4 4 8 8 4 4 4 18 18 18 19 19 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 14 14 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 2 7 4 8 14 4 8 14 6 12 13 6 12 13 6 12 13 3 8 14 3 8 14 3 8 14 10 18 19 10 18 19 10 18 19 22 23 24 22 23 24 22 23 24 8 10 15 8 10 15 8 10 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 16 17 7 16 17 7 16 17 9 20 21 9 20 21 9 20 21 6 16 17 6 16 17 6 16 17 1 2 1 2 1 2 6 20 21 6 20 21 6 20 0.4542 177.0933 -69.799 175.0133 54.1171 161.9951 46.8074 -74.0888 -52.6235 -169.9581 66.5002 55.9125 -61.4222 175.0361 -179.2129 63.4524 -60.0892 -89.3289 30.6469 149.1306 165.7944 -74.2297 44.254 38.266 158.2418 -83.2745 -37.7922 -160.0475 81.8752 68.4058 -53.8494 -171.9267 -163.9057 73.8391 -44.2382 -179.0359 -59.3803 60.0887 60.9204 -179.424 -59.955 -61.6917 57.9639 177.4329 56.5844 -54.8235 -179.8077 174.215 62.8072 -62.177 -63.0862 -174.494 60.5218 57.7356 178.1947 -64.1166 -47.0982 73.3609 -168.9504 -174.1239 -53.6648 64.0239 -40.3721 78.9351 -163.0693 66.0343 -174.6585 -56.663 -167.6393 -48.3322 69.6634 -39.7757 77.7969 -160.3494 68.5066 -173.9208 -52.0671 -164.6051 -47.0325 74.8212 33.3424 -86.5464 153.3718 -74.4874 165.6238 45.542 159.0504 39.1616 -80.9202 126.4468 7.7527 -112.5082 4.9351 -113.759 125.9801 -114.4442 126.8617 6.6008 -56.8796 119.4193 67.9832 -115.7179 -178.1564 -1.8575 3.2571 123.2338 -116.2159 125.5628 -114.4604 6.0899 -114.9279 5.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230117 0.000000 2.780174 3.485119 0.000000 3.062405 3.524282 2.565783 0.000000 4.535546 4.584596 3.221588 1.586197 0.000000 4.604721 3.882483 3.545125 2.283723 1.574392 0.000000 2.403287 2.510852 1.476662 1.591694 2.474816 2.443544 0.000000 3.759487 2.917259 2.506921 2.468512 2.442092 1.550371 1.561638 0.000000 3.422520 3.311743 3.858070 1.563866 2.432608 2.437240 2.521401 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1.549883 2.624032 3.069906 2.975340 3.886679 3.893841 3.252883 2.485691 0.000000 1.414476 1.251700 2.444897 2.605739 3.829920 3.510411 1.547219 2.560152 2.817614 3.385584 3.389013 5.097457 4.605648 0.000000 5.699534 4.744091 4.416619 3.351277 2.269843 1.103593 3.450520 2.233215 3.437955 2.249715 4.764851 2.957054 2.966309 4.503879 0.000000 4.490602 3.725946 2.501502 3.176993 2.826099 2.205994 2.200263 1.104177 3.983113 3.488325 4.387497 4.289551 2.768420 3.337847 2.523811 0.000000 3.955899 2.398160 3.217584 3.286433 3.415518 2.218873 2.225189 1.102417 3.399230 2.705874 4.692282 4.737754 4.065237 2.555040 2.706437 1.791787 0.000000 2.789540 2.806750 4.047410 2.237375 3.423973 3.263998 2.721184 3.412356 1.104444 2.241429 3.019769 4.025907 4.780768 2.375297 4.267316 4.461303 3.557808 0.000000 4.163903 4.430718 4.711072 2.198535 2.838334 3.179387 3.495635 3.994915 1.104555 2.231143 2.755523 2.744701 4.300154 3.820905 4.036544 4.922435 4.460235 1.766554 0.000000 5.414695 4.604893 5.356187 3.258495 2.935002 2.221377 3.976730 3.480010 2.228638 1.104227 4.515236 2.885729 4.386404 4.459695 2.514955 4.356723 3.675282 2.955501 2.390279 0.000000 4.408132 3.036439 4.660002 3.210629 3.402248 2.214206 3.205888 2.643150 2.233213 1.104324 4.625889 4.065546 4.730202 3.245006 2.749332 3.670204 2.369003 2.412164 3.009773 1.780657 0.000000 2.548861 4.314402 3.219419 2.190697 3.611089 4.477960 2.921563 4.356082 2.899102 4.341233 1.104784 4.245064 4.264197 3.155516 5.541823 4.963651 5.007876 2.896670 3.074648 5.050288 4.908924 0.000000 4.145968 5.422673 4.032392 2.177870 2.918790 4.178621 3.592965 4.624397 2.854162 4.129868 1.105982 2.943468 3.603656 4.328670 5.081921 5.172933 5.463775 3.400633 2.558068 4.520040 5.010742 1.785662 0.000000 3.654779 5.098577 2.691846 2.187412 2.936327 4.184486 2.909908 4.107439 3.563171 4.636242 1.105074 3.649211 2.960749 3.870618 5.090285 4.358238 5.036597 4.010092 3.786894 5.310683 5.391289 1.790965 1.785843 0.000000 5.801563 5.808946 5.313148 2.928684 2.241488 2.830675 4.278164 4.210937 2.611171 2.600425 3.621814 1.102488 3.488430 5.190845 3.193234 4.839342 4.896713 3.661095 2.164825 2.209973 3.674204 4.442267 3.200119 4.273077 0.000000 6.655804 6.610593 5.368458 3.580970 2.183545 2.959488 4.665263 4.303998 3.891260 3.571328 4.263362 1.106812 2.650979 5.932698 2.896769 4.533941 5.158189 4.995551 3.757155 3.325197 4.610382 5.292981 3.971192 4.499645 1.781236 0.000000 5.882338 6.429628 4.935611 2.924384 2.198849 3.555322 4.358859 4.619687 3.431461 3.867509 2.985600 1.106518 2.757563 5.524450 4.000339 4.982434 5.558201 4.447660 3.051050 3.832517 4.964049 3.998111 2.402606 3.260804 1.785309 1.780356 0.000000 4.827997 5.097954 2.320393 2.813346 2.218052 2.962722 2.674649 2.709330 4.203986 4.280482 3.364130 3.466756 1.099658 4.197142 3.401625 2.260515 3.771571 4.917406 4.808892 4.977023 4.940235 4.214966 3.996289 2.891006 4.389334 3.724046 3.709619 0.000000 5.658415 6.253426 3.643899 3.065446 2.191807 3.568811 3.761130 3.977857 4.361535 4.643634 3.145294 2.619341 1.107077 5.245345 3.949604 3.812170 5.077989 5.259792 4.560351 5.043572 5.569224 4.203498 3.284542 2.654220 3.692080 2.813564 2.428838 1.774370 0.000000 6.222267 6.156552 4.012670 3.583692 2.191557 2.854691 3.895971 3.379862 4.601688 4.264273 4.319569 2.799875 1.107587 5.417914 2.763672 2.989108 4.379734 5.552842 4.992161 4.596543 5.066134 5.342244 4.574087 4.057267 3.787524 2.508864 3.236368 1.805023 1.783575 0.000000 2.465299 3.769283 1.026332 2.907578 3.885113 4.388966 2.111515 3.435995 4.171932 4.961380 2.806365 5.205586 3.802355 2.640506 5.308811 3.523686 4.064355 4.207016 4.913729 5.954326 5.281541 2.771236 3.892097 2.437823 5.762341 5.962696 5.241264 3.049780 4.065905 4.777150 0.000000 3.322702 3.539111 1.027240 3.469144 3.974329 3.998115 2.107350 2.669840 4.621185 4.878663 4.000966 5.494926 3.708613 2.795463 4.695868 2.376751 3.150777 4.739754 5.557561 5.914141 5.019412 4.193197 5.053938 3.686432 6.097374 6.033112 5.808022 2.744863 4.328439 4.397587 1.701012 0.000000 0.995485 2.366268 3.712875 3.979789 5.468560 5.382107 3.307923 4.526336 4.033227 4.987886 4.115301 6.558271 6.223385 1.971647 6.417276 5.234643 4.456504 3.209722 4.759457 5.957749 4.796645 3.347336 4.981102 4.611043 6.553694 7.520625 6.767833 5.780677 6.647327 7.156403 3.340319 4.056604 0.000000 1.0881714 0.6280540 0.5855823 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7270 LenP2D= 25260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.527044289702 -634.672641884769 -0.145597595067 -634.847431331434 -0.174789446665 -633.990921391479 0.856509939955 -634.827996231092 -0.837074839613 -634.930678824983 -0.102682593891 -634.930879160362 -0.000200335379 -634.931076364175 -0.000197203814 -634.931092139396 -0.000015775220 -634.931417570173 -0.000325430777 -634.931418511584 -0.000000941411 -634.931418282607 0.000000228976 -634.931418676769 -0.000000394162 -634.931418712879 -0.000000036110 -634.931418713488 -0.000000000609 -634.931418713551 -0.000000000063 -634.931418713555 -0.000000000005 -634.931418714 17 6.323155478299e+02 -3.574746937880e+03 1.260527574161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97216120e-01 -4.43494217e-01 3.27843969e-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 8 8 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 0.004710973 -0.027374655 0.016862492 0.024532158 0.065966581 -0.019380679 -0.004460163 -0.001558675 0.004332940 0.000462345 0.003493501 -0.001048887 0.005249150 0.008811192 -0.002900553 0.000979026 -0.001893755 0.002388660 0.001793846 0.008510066 -0.003807655 -0.002465088 0.004042724 -0.005461758 -0.000566040 -0.002523820 0.002361558 -0.001811223 0.008293388 -0.002813588 0.001481540 -0.008747661 0.003440044 0.000536984 0.002845057 0.004530853 0.007122842 -0.004872481 -0.009296362 -0.024521389 -0.045844936 0.008650757 -0.003379565 0.002488114 -0.003544897 0.000455031 -0.003456495 0.001354751 0.000275831 0.000696639 0.002295113 0.004327001 -0.000396462 0.000177189 -0.001223859 -0.002179530 0.000968735 -0.003067003 0.001067943 0.001536081 0.001367681 0.000832016 -0.002039671 0.002792708 -0.000235218 0.001995906 -0.004158496 0.001550415 0.004083982 -0.000656961 -0.004804983 -0.002571442 0.000122758 0.004368343 0.004038141 -0.004799988 0.000772761 -0.004878342 -0.001937412 -0.006423705 0.002392112 0.002569171 -0.000557975 0.001385629 -0.003203805 -0.005677292 0.004013700 -0.008595096 0.003244370 -0.001867878 0.000866812 -0.006894072 0.007121813 0.005278705 0.002240159 -0.011919251 -0.000078473 0.004218447 -0.002399492 0.065966581 0.010355684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.939786965721 -634.939870347950 -0.000083382229 -634.939867365487 0.000002982463 -634.939871133287 -0.000003767800 -634.939871174435 -0.000000041148 -634.939871208027 -0.000000033592 -634.939871208599 -0.000000000572 -634.939871208629 -0.000000000029 -634.939871208648 -0.000000000019 -634.939871209 9 6.317230100736e+02 -3.557511201938e+03 1.252295776395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809575 -18.767185 -13.984704 -10.031538 -9.952618 -9.909379 -9.901721 -9.892346 -9.887126 -9.885440 -9.882962 -9.874240 -9.873376 -9.862149 -1.014591 -0.933927 -0.827414 -0.776849 -0.681167 -0.678038 -0.659620 -0.618073 -0.595711 -0.576658 -0.560112 -0.525862 -0.475290 -0.466176 -0.452696 -0.435451 -0.423567 -0.413689 -0.412260 -0.390211 -0.376300 -0.373346 -0.352505 -0.350199 -0.343867 -0.338180 -0.332123 -0.321328 -0.318208 -0.307177 -0.294651 -0.289301 -0.278326 -0.275969 -0.271617 -0.266099 -0.254857 -0.242647 -0.240144 -0.183717 -0.053568 0.030523 0.072337 0.080968 0.087430 0.093601 0.103351 0.111451 0.113274 0.122284 0.129809 0.137462 0.139601 0.145780 0.149777 0.157935 0.159466 0.167821 0.170339 0.173286 0.185524 0.189123 0.196252 0.197539 0.208821 0.219432 0.223517 0.231662 0.243994 0.247392 0.256886 0.263048 0.272917 0.277936 0.289434 0.307948 0.311562 0.319369 0.327373 0.339435 0.354267 0.365181 0.371953 0.374706 0.385361 0.404691 0.409972 0.414260 0.425193 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13236 0.85937 0.95102 0.89541 1.07882 1.19927 1.16544 0.30590 0.43512 0.40931 1.13253 0.85914 0.97569 0.85483 1.19270 1.05983 1.12433 0.37326 0.26280 0.39331 1.15934 0.83100 0.83140 0.82373 1.16370 0.94890 0.95390 0.50287 0.23835 0.18835 1.17444 0.81384 0.71994 0.55871 0.82683 0.86942 0.84626 -0.02492 -0.02228 -0.04935 1.17444 0.81393 0.72158 0.50410 0.84409 0.85347 0.84859 -0.09159 -0.02459 -0.02256 1.17438 0.81403 0.72347 0.59646 0.86537 0.86091 0.87151 0.13745 0.05081 0.11977 1.17444 0.81385 0.72755 0.55840 0.84949 0.80804 0.87534 -0.00934 -0.05934 0.03786 1.17428 0.81411 0.71991 0.66884 0.88074 0.90505 0.87872 0.14064 0.23165 0.17789 1.17430 0.81411 0.71765 0.67511 0.91890 0.84405 0.88929 0.24702 0.09832 0.18517 1.17431 0.81419 0.72134 0.63831 0.91248 0.88468 0.85183 0.21716 0.15906 0.10810 1.17419 0.81426 0.71912 0.74126 0.92811 0.89327 0.90782 0.25020 0.19737 0.22968 1.17424 0.81423 0.72206 0.72706 0.88316 0.91993 0.90531 0.18458 0.24910 0.21803 1.17423 0.81423 0.72111 0.72962 0.93335 0.88703 0.89535 0.25722 0.18115 0.20776 1.17476 0.81363 0.81003 0.30593 0.87720 0.79113 0.72676 0.14387 0.12426 0.17461 0.51884 0.23722 0.51473 0.24731 0.51138 0.23964 0.51821 0.24756 0.51656 0.24541 0.51698 0.25491 0.51472 0.25994 0.50872 0.24630 0.51065 0.27418 0.51078 0.25411 0.51566 0.24985 0.51048 0.27424 0.51115 0.27639 0.50743 0.20315 0.51126 0.28415 0.51084 0.28723 0.49759 0.20417 0.49967 0.22524 0.47293 0.15028 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 O O 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 -0.432008 -0.228415 -0.641550 0.287099 0.378554 -0.214159 0.223711 -0.591812 -0.563923 -0.481458 -0.855261 -0.797698 -0.801036 0.057817 0.243944 0.237955 0.248973 0.234228 0.238033 0.228109 0.225344 0.244978 0.215165 0.235111 0.234489 0.215285 0.212458 0.289427 0.204595 0.201934 0.298240 0.275083 0.376786 0.00000 1.33294486e-01 -4.41277306e-01 1.67246200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3388 -1.1216 0.4251 1.2464 -82.2844 -89.7423 -83.0982 -7.4096 1.6914 1.2364 2.7572 -4.7007 1.9435 -7.4096 1.6914 1.2364 48.0335 -1.1321 -12.3387 2.1502 -16.7480 12.1209 17.0435 2.2379 -1.3151 8.8335 -1523.4164 -821.8835 -661.7997 -75.5816 76.2482 -38.5713 -5.7087 -13.4096 5.1571 -429.9929 -348.5518 -255.6421 9.8974 -14.5869 -13.9651 0 -634.9398712 5.327E-9 5.086E-5 2.0499332,-3.4948566,1.4449234,-5.5088908,1.2574832,0.9192635 C01 [X(C11H19N1O2)] 0.1332945 -0.4412773 0.1672462 @ -0.000047952 0.000000258 -0.000022863 0.000048993 0.000041207 0.000038615 -0.000135558 0.000061301 0.000020172 0.000108489 -0.000017556 0.000086267 0.000062416 0.000032014 -0.000028015 -0.000071425 -0.000013692 -0.000001037 0.000039148 -0.000101019 -0.000075789 0.000021511 0.000077660 -0.000004088 0.000052438 -0.000003562 0.000102226 -0.000047569 0.000062068 0.000028306 0.000052881 -0.000071795 0.000003400 -0.000062299 0.000051381 0.000082655 0.000011820 -0.000080030 -0.000145404 -0.000142008 -0.000049135 -0.000012233 0.000018435 0.000002867 0.000023570 -0.000021851 -0.000035126 0.000025410 -0.000034041 -0.000029407 0.000028487 -0.000047110 0.000000111 -0.000012966 0.000032965 0.000000142 -0.000054599 0.000041672 -0.000030618 -0.000023462 -0.000022927 -0.000042812 0.000013874 -0.000049790 0.000006983 -0.000023599 0.000040041 0.000017737 -0.000026474 -0.000023095 0.000062120 0.000038791 -0.000028083 -0.000065252 -0.000079330 0.000010973 -0.000018823 0.000027673 0.000017124 0.000056360 -0.000048254 0.000033372 0.000061165 0.000011351 -0.000033274 0.000072220 -0.000023689 0.000059589 -0.000037738 0.000053604 0.000036337 -0.000019218 -0.000034421 0.000049038 -0.000034224 0.000037636 0.000029739 0.000044410 -0.000005812 178.12319999999994 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000233818 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000233818-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 000233818 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000342 0.000109 0.029341 0.007662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1038.5525886204 178 412 178 54 54 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 33 33 33 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 0 178.12319999999994 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313681 0.000000 2.825211 3.464886 0.000000 3.084965 3.598210 2.578364 0.000000 4.574581 4.624761 3.262554 1.594736 0.000000 4.639836 3.899701 3.575194 2.297156 1.568455 0.000000 2.445856 2.522664 1.485169 1.600575 2.490867 2.454666 0.000000 3.818425 2.913845 2.518775 2.478710 2.434445 1.552552 1.569527 0.000000 3.404527 3.403243 3.861147 1.565501 2.432202 2.449075 2.518419 2.993255 0.000000 4.419184 3.574020 4.351917 2.470438 2.452138 1.561132 2.929799 2.507962 1.571121 0.000000 3.206906 4.558658 2.976454 1.530623 2.659869 3.769792 2.642131 3.867410 2.608487 3.874729 0.000000 5.703185 5.852596 4.719069 2.634843 1.550821 2.607486 3.924687 3.869375 2.930378 2.968751 3.255256 0.000000 5.262041 5.488354 3.139913 2.656021 1.549883 2.624032 3.069905 2.975340 3.886679 3.893841 3.252882 2.485691 0.000000 1.414475 1.251700 2.444896 2.605739 3.829920 3.510411 1.547219 2.560152 2.817615 3.385584 3.389013 5.097457 4.605648 0.000000 5.699533 4.744091 4.416618 3.351277 2.269842 1.103593 3.450520 2.233214 3.437955 2.249715 4.764851 2.957053 2.966308 4.503879 0.000000 4.490602 3.725946 2.501502 3.176993 2.826099 2.205994 2.200263 1.104178 3.983113 3.488325 4.387497 4.289551 2.768420 3.337847 2.523810 0.000000 3.955898 2.398159 3.217583 3.286433 3.415519 2.218873 2.225189 1.102418 3.399231 2.705874 4.692282 4.737754 4.065237 2.555040 2.706437 1.791788 0.000000 2.789540 2.806750 4.047410 2.237375 3.423973 3.263998 2.721185 3.412356 1.104445 2.241429 3.019770 4.025907 4.780768 2.375297 4.267316 4.461304 3.557808 0.000000 4.163903 4.430718 4.711072 2.198535 2.838334 3.179387 3.495634 3.994915 1.104554 2.231143 2.755523 2.744700 4.300154 3.820905 4.036544 4.922434 4.460235 1.766554 0.000000 5.414694 4.604892 5.356187 3.258495 2.935001 2.221376 3.976729 3.480009 2.228637 1.104227 4.515235 2.885728 4.386403 4.459695 2.514955 4.356722 3.675282 2.955501 2.390279 0.000000 4.408132 3.036439 4.660002 3.210629 3.402248 2.214205 3.205888 2.643149 2.233213 1.104323 4.625889 4.065545 4.730201 3.245006 2.749332 3.670203 2.369002 2.412164 3.009773 1.780657 0.000000 2.548861 4.314401 3.219419 2.190697 3.611089 4.477960 2.921563 4.356082 2.899102 4.341233 1.104784 4.245064 4.264197 3.155515 5.541823 4.963651 5.007876 2.896670 3.074648 5.050287 4.908923 0.000000 4.145968 5.422673 4.032393 2.177870 2.918790 4.178622 3.592965 4.624397 2.854162 4.129868 1.105982 2.943468 3.603656 4.328670 5.081920 5.172933 5.463775 3.400633 2.558068 4.520039 5.010742 1.785662 0.000000 3.654779 5.098577 2.691846 2.187412 2.936327 4.184486 2.909908 4.107439 3.563171 4.636242 1.105074 3.649211 2.960749 3.870617 5.090285 4.358238 5.036598 4.010092 3.786894 5.310683 5.391288 1.790965 1.785843 0.000000 5.801562 5.808946 5.313149 2.928684 2.241488 2.830675 4.278164 4.210936 2.611171 2.600426 3.621815 1.102488 3.488431 5.190845 3.193234 4.839342 4.896713 3.661096 2.164825 2.209973 3.674204 4.442267 3.200119 4.273078 0.000000 6.655804 6.610592 5.368458 3.580970 2.183544 2.959488 4.665262 4.303997 3.891260 3.571328 4.263362 1.106811 2.650978 5.932698 2.896768 4.533940 5.158189 4.995550 3.757155 3.325197 4.610382 5.292981 3.971191 4.499645 1.781236 0.000000 5.882337 6.429628 4.935611 2.924383 2.198849 3.555322 4.358858 4.619686 3.431460 3.867509 2.985600 1.106518 2.757563 5.524450 4.000338 4.982434 5.558201 4.447660 3.051049 3.832516 4.964048 3.998110 2.402605 3.260804 1.785309 1.780356 0.000000 4.827996 5.097953 2.320394 2.813346 2.218051 2.962722 2.674648 2.709330 4.203986 4.280481 3.364130 3.466755 1.099657 4.197141 3.401624 2.260515 3.771571 4.917406 4.808892 4.977023 4.940234 4.214965 3.996289 2.891006 4.389335 3.724046 3.709619 0.000000 5.658415 6.253426 3.643900 3.065446 2.191807 3.568811 3.761130 3.977857 4.361535 4.643635 3.145294 2.619341 1.107077 5.245345 3.949604 3.812170 5.077989 5.259793 4.560351 5.043572 5.569224 4.203497 3.284543 2.654220 3.692081 2.813563 2.428839 1.774370 0.000000 6.222266 6.156552 4.012670 3.583692 2.191557 2.854691 3.895971 3.379862 4.601688 4.264273 4.319569 2.799875 1.107587 5.417914 2.763672 2.989108 4.379735 5.552843 4.992161 4.596543 5.066134 5.342244 4.574087 4.057267 3.787525 2.508864 3.236369 1.805023 1.783575 0.000000 2.465299 3.769283 1.026332 2.907577 3.885113 4.388966 2.111514 3.435995 4.171933 4.961380 2.806364 5.205585 3.802354 2.640505 5.308811 3.523687 4.064356 4.207016 4.913728 5.954326 5.281541 2.771236 3.892097 2.437823 5.762341 5.962695 5.241263 3.049780 4.065905 4.777149 0.000000 3.322702 3.539111 1.027240 3.469145 3.974329 3.998115 2.107351 2.669841 4.621186 4.878663 4.000966 5.494926 3.708613 2.795463 4.695867 2.376751 3.150777 4.739754 5.557561 5.914141 5.019412 4.193197 5.053938 3.686432 6.097375 6.033112 5.808022 2.744863 4.328440 4.397587 1.701013 0.000000 0.995486 2.366268 3.712874 3.979790 5.468561 5.382107 3.307924 4.526337 4.033228 4.987886 4.115301 6.558271 6.223385 1.971648 6.417276 5.234644 4.456505 3.209722 4.759458 5.957749 4.796645 3.347336 4.981102 4.611043 6.553695 7.520625 6.767833 5.780677 6.647327 7.156403 3.340320 4.056605 0.000000 C11H19NO2 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 0 178.12319999999994 AuxInfo=1/0/N:12,13,11,10,9,8,6,14,5,4,7,3,1,2/E:(1,2)/CRV:8.3,14.1/rA:33OO1NCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s6s7;s4;s6s9;s4;s5;s5;s1s2s7;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0881715 0.6280541 0.5855823 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= 7503 NPrTT= 37479 LenC2= 7270 LenP2D= 25260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.14D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.544591918419 -634.682745068022 -0.138153149603 -634.814988861457 -0.132243793435 -633.437568418132 1.377420443325 -634.764816968002 -1.327248549871 -634.937862698826 -0.173045730823 -634.938802944481 -0.000940245656 -634.939336393283 -0.000533448802 -634.939349485029 -0.000013091746 -634.939794527011 -0.000445041982 -634.939794260504 0.000000266507 -634.939795056713 -0.000000796209 -634.939795502874 -0.000000446162 -634.939795770063 -0.000000267188 -634.939795771850 -0.000000001787 -634.939795771950 -0.000000000100 -634.939795771985 -0.000000000035 -634.939795771952 0.000000000033 -634.939795772 18 6.317233531606e+02 -3.557511664625e+03 1.252295927072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783523. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 1.45D+02 3.81D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 3.73D+01 1.35D+00. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 5.60D-02 2.42D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 1.27D-05 3.20D-04. 48 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 1.07D-09 2.85D-06. 3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 8.51D-14 2.21D-08. 1 vectors produced by pass 6 Test12= 6.70D-15 1.00D-09 XBig12= 1.25D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 448 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.089 3.014 122.800 2.343 -1.551 116.181 208.002 12.381 223.845 3.865 -9.958 200.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.200S 2017-12-19T04:47:38.000+01:00 -18.80958 -18.76718 -13.98470 -10.03154 -9.95262 -9.90939 -9.90171 -9.89234 -9.88713 -9.88544 -9.88296 -9.87424 -9.87337 -9.86214 -1.01459 -0.93393 -0.82741 -0.77684 -0.68116 -0.67804 -0.65962 -0.61807 -0.59571 -0.57666 -0.56011 -0.52586 -0.47529 -0.46618 -0.45269 -0.43545 -0.42357 -0.41369 -0.41226 -0.39021 -0.37630 -0.37334 -0.35250 -0.35020 -0.34386 -0.33818 -0.33212 -0.32133 -0.31821 -0.30718 -0.29465 -0.28931 -0.27832 -0.27597 -0.27162 -0.26610 -0.25486 -0.24265 -0.24015 -0.18371 -0.05357 0.03052 0.07234 0.08098 0.08744 0.09360 0.10336 0.11145 0.11327 0.12228 0.12982 0.13747 0.13960 0.14579 0.14979 0.15793 0.15947 0.16782 0.17034 0.17329 0.18552 0.18913 0.19626 0.19755 0.20882 0.21943 0.22352 0.23166 0.24400 0.24739 0.25689 0.26305 0.27292 0.27794 0.28943 0.30795 0.31157 0.31937 0.32738 0.33944 0.35427 0.36518 0.37195 0.37471 0.38536 0.40470 0.40997 0.41427 0.42520 0.43687 0.44455 0.45730 0.47546 0.48141 0.48537 0.49995 0.50566 0.52777 0.53086 0.55066 0.57370 0.57744 0.59317 0.59836 0.61134 0.63851 0.65647 0.66472 0.72349 0.73422 0.74862 0.77959 0.78907 0.80321 0.82444 0.84747 0.86674 0.87043 0.92986 0.94409 0.95312 0.97865 0.98101 0.99425 1.02149 1.04636 1.06197 1.08352 1.10099 1.11805 1.12786 1.15456 1.16425 1.18530 1.19276 1.21344 1.21611 1.23341 1.24933 1.25900 1.26861 1.29282 1.31508 1.35630 1.39496 1.47304 1.51283 1.55734 1.66833 1.76869 22.41455 22.51519 22.61810 22.63764 22.63834 22.66932 22.68515 22.69880 22.70353 22.71782 22.73080 31.52379 41.47537 41.55831 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 O O 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 -0.432004 -0.228423 -0.641461 0.286551 0.379270 -0.214581 0.223482 -0.591346 -0.564064 -0.481205 -0.854941 -0.797756 -0.801144 0.057824 0.243956 0.237801 0.248947 0.234254 0.238109 0.228016 0.225340 0.244942 0.215135 0.235070 0.234468 0.215253 0.212447 0.289425 0.204591 0.201931 0.298240 0.275090 0.376786 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 O O N C C C C C C C C C C C -0.055219 -0.228423 -0.068132 0.286551 0.379270 0.029376 0.223482 -0.104598 -0.091701 -0.027849 -0.159795 -0.135588 -0.105197 0.057824 0.00000 1.27731055e-01 -4.37252321e-01 1.80991927e-01 1.34089241e+02 3.01410164e+00 1.22800436e+02 2.34339650e+00 -1.55072609e+00 1.16181495e+02 -23.7756 -4.9207 -0.0003 -0.0002 0.0003 19.1414 57.9322 88.2035 149.2876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9229 88.0548 149.2784 164.0500 189.1707 203.5854 219.9194 237.2409 260.2165 273.6804 279.4899 303.2117 323.3563 348.9428 365.8497 393.9920 409.5012 428.4700 458.9241 493.4651 540.8210 567.2131 583.0926 601.1239 625.7208 670.3625 690.7612 714.1953 746.3267 806.7672 841.6858 858.4571 879.5346 910.3602 937.5662 944.5143 948.3503 959.6796 970.4088 994.9978 1009.6955 1031.8239 1059.9553 1082.3804 1104.3776 1125.4053 1153.2679 1165.1430 1177.3311 1195.1458 1196.1213 1214.8463 1234.0986 1240.9599 1263.0739 1270.3611 1275.7096 1295.3699 1306.0793 1312.7253 1377.3993 1386.4090 1396.9930 1454.7868 1459.6744 1469.3437 1471.3272 1482.9038 1487.9634 1493.1823 1506.6812 1510.8639 1635.3163 1636.8197 2969.1663 2976.6385 2978.8199 3004.3591 3014.1635 3016.2395 3046.7148 3049.1442 3051.4123 3057.0483 3066.5539 3073.8688 3075.7256 3083.8560 3092.8178 3109.8273 3434.4191 3510.6373 3563.7890 10.6532 3.0998 2.7609 1.2704 1.9868 1.1741 1.3003 2.7914 2.4442 2.6106 2.6533 1.2635 2.6219 2.9637 2.6544 2.5805 2.6218 2.7173 2.3165 2.6935 3.6348 2.8288 1.5512 3.5264 3.1205 2.4136 1.6005 4.3999 2.9933 1.4374 2.5395 2.6660 2.1942 2.2499 2.2053 1.7835 1.4971 1.8249 2.1064 1.4469 2.1148 1.7469 1.8798 1.2584 1.5012 2.6241 2.4122 1.8515 2.2206 1.7441 2.1096 2.0227 1.4794 2.0255 1.8940 2.0210 2.0193 1.5473 1.7611 1.9101 1.2001 1.2293 1.1982 1.0614 1.0648 1.0604 1.0603 1.0581 1.0575 1.0623 1.0810 1.0559 1.5314 2.6562 1.0387 1.0368 1.0368 1.0595 1.0625 1.0623 1.0978 1.0966 1.0956 1.0972 1.0982 1.1039 1.0990 1.1028 1.0958 1.0965 1.0447 1.0640 1.0969 0.0211 0.0142 0.0362 0.0201 0.0419 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