Gaussian 09 GINC-KIMIK2026 CBGUSER 000240107 EM64L-G09RevD.01 2-Feb-2018 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 192.1298999999999 0 1 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,5,14,13,4,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3s4;s2s4s12;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27793.inp" -scrdir="/scratch/" chk=000240107.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 000240107 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 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 13 14 5 11 13 13 14 30 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 14 15 29 31 32 33 1.2188 1.2113 1.4988 1.4852 1.401 1.4358 1.4187 1.0302 1.5418 1.5422 1.1285 1.5343 1.1064 1.1068 1.5345 1.1068 1.105 1.535 1.1064 1.1079 1.535 1.108 1.1064 1.1063 1.1067 1.5405 1.1142 1.1147 1.5265 1.5246 1.1247 1.0953 1.1025 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 13 13 14 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 12 12 27 11 11 11 14 14 15 1 1 3 2 2 4 12 12 12 31 31 32 3 3 3 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 14 14 14 15 15 15 15 15 15 11 13 13 14 30 30 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 14 15 29 15 29 29 3 4 4 4 12 12 31 32 33 32 33 33 119.4459 118.6655 119.6898 125.5555 116.0208 118.3321 109.5563 111.2282 106.7394 111.4153 108.9472 108.815 109.8788 110.7428 109.9239 109.9396 110.2276 106.0675 109.8351 109.9492 110.9571 110.0745 109.7391 106.2287 111.4751 109.6911 109.8436 109.9869 109.813 105.8781 111.3888 109.8371 109.7216 109.868 110.0038 105.8734 111.3367 109.8554 109.8248 109.8576 109.8173 106.0098 110.4563 108.9985 110.1939 109.7825 110.3397 106.9967 111.0599 110.8353 109.1499 110.2024 106.3073 109.1614 124.1587 119.4228 116.3738 118.7808 125.9286 115.2465 111.7916 110.7039 112.2909 107.5787 107.9932 106.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 14 14 30 30 13 13 30 30 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 11 11 15 15 29 29 11 11 11 14 14 14 29 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 7 16 6 7 16 12 27 28 12 27 28 1 4 1 4 1 3 1 3 2 12 2 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 29 14 15 29 14 15 29 2 4 2 4 2 4 31 32 33 31 32 33 31 32 33 -64.7759 58.843 177.4064 132.1153 -104.2658 14.2976 151.6267 30.9316 -86.2004 -45.4391 -166.1343 76.7338 -4.4317 178.0221 -167.4984 14.9554 -169.2175 8.4514 7.2276 -175.1035 179.6199 1.8898 3.2493 -174.4807 -179.0614 59.2899 -57.5867 57.4297 -64.219 178.9045 -62.6312 175.7201 58.8436 179.8947 58.6222 -58.5966 -57.5524 -178.8249 63.9563 62.5865 -58.686 -175.9049 -55.9455 -178.0124 66.0063 66.1818 -55.8851 -171.8664 -177.2384 60.6947 -55.2866 56.1639 -65.7951 178.2154 177.3611 55.4022 -60.5873 -66.0713 171.9698 55.9803 55.4204 177.344 -66.4313 177.3164 -60.76 55.4647 -66.549 55.3746 171.5993 -55.5209 -177.4432 66.3351 66.4202 -55.5021 -171.7238 -177.4091 60.6685 -55.5531 52.5036 175.357 -64.383 172.7295 -64.4171 55.8428 -69.5836 53.2698 173.5297 149.9963 -32.4608 26.7787 -155.6784 -91.3895 86.1534 66.0539 -174.0244 -55.5095 -170.5975 -50.6758 67.8391 -54.1992 65.7225 -175.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8001 NPrTT= 40272 LenC2= 7418 LenP2D= 24846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00439 0.00464 0.00483 0.00579 0.00594 0.00680 0.00932 0.01318 0.01375 0.01843 0.01904 0.02665 0.03513 0.03700 0.03917 0.03942 0.04190 0.04318 0.04415 0.04752 0.04769 0.04814 0.04899 0.05370 0.05496 0.05513 0.05586 0.05614 0.05695 0.05974 0.06415 0.06556 0.07872 0.07978 0.08047 0.08107 0.08120 0.08267 0.08652 0.09286 0.10236 0.12012 0.12024 0.14184 0.14983 0.15427 0.15910 0.16005 0.16029 0.16148 0.17745 0.18929 0.20293 0.21200 0.22464 0.24827 0.25871 0.26729 0.26962 0.27268 0.27697 0.27761 0.28678 0.28776 0.29154 0.29602 0.30042 0.30923 0.31303 0.32059 0.32135 0.32280 0.32817 0.32825 0.32937 0.32943 0.32956 0.32974 0.32987 0.32991 0.33042 0.33120 0.33404 0.33955 0.34148 0.34606 0.38209 0.40267 0.43132 0.44214 0.76897 0.97713 RFO step: Lambda=-3.02337835D-07. 1 2 3 0.00169264 0.00000123 0.00000000 0.00000154 0.00000133 0.00000133 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 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 2.39293 2.38196 2.81525 2.79533 2.61508 2.70638 2.64911 1.93702 2.92730 2.92948 2.09123 2.92645 2.09814 2.09044 2.92584 2.09119 2.09739 2.92365 2.09153 2.09619 2.92402 2.09606 2.09164 2.09161 2.09766 2.91725 2.08421 2.10004 2.90290 2.91038 2.09935 2.08736 2.08224 2.08848 2.09911 2.07563 2.09339 2.23122 1.99566 2.04703 1.94963 1.95316 1.82998 1.94540 1.89126 1.88874 1.93205 1.92182 1.90812 1.89953 1.92922 1.87219 1.93309 1.91003 1.91804 1.92738 1.90095 1.87341 1.94514 1.91582 1.90498 1.92702 1.90571 1.86321 1.94455 1.90595 1.91549 1.90616 1.92681 1.86295 1.93881 1.92199 1.90800 1.92186 1.90782 1.86376 1.95124 1.89355 1.92970 1.90613 1.90686 1.87460 1.91924 1.95716 1.88779 1.94158 1.84893 1.90513 2.18964 2.08756 2.00598 2.11816 2.17316 1.99150 1.93415 1.92170 1.93620 1.90096 1.89344 1.87599 -1.21641 0.97873 3.02214 2.11080 -1.97725 0.06617 2.56603 0.46298 -1.58849 -0.76307 -2.86612 1.36559 -0.00876 3.13504 -2.96535 0.17844 -2.87705 0.26248 0.11323 -3.03043 3.06117 -0.05263 0.07473 -3.03907 -3.10898 1.07299 -0.97968 0.97481 -1.12640 3.10410 -1.10169 3.08029 1.02761 3.11106 0.98213 -1.07094 -0.97468 -3.10361 1.12651 1.10332 -1.02562 -3.07868 -0.97077 -3.11123 1.13548 1.14368 -0.99678 -3.03326 -3.08766 1.05507 -0.98141 0.96916 -1.13792 3.10872 3.08790 0.98082 -1.05572 -1.14217 3.03393 0.99739 0.96958 3.10347 -1.13726 3.10360 -1.04570 0.99676 -1.13624 0.99765 3.04011 -0.96852 -3.10249 1.13842 1.13843 -0.99553 -3.03780 -3.10157 1.04766 -0.99462 0.90914 3.07912 -1.10239 3.00484 -1.10836 0.99331 -1.23258 0.93740 3.03907 2.64156 -0.52884 0.46259 -2.70781 -1.60560 1.50718 1.14063 -3.03828 -0.96382 -2.98504 -0.88076 1.19370 -0.95095 1.15333 -3.05540 0.00004 0.00003 -0.00002 -0.00008 0.00005 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00005 -0.00003 0.00004 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00014 -0.00003 -0.00011 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00003 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00011 0.00002 0.00008 -0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00007 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00005 0.00001 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00012 -0.00005 0.00011 0.00000 -0.00010 0.00007 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00005 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00006 -0.00004 0.00001 0.00007 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0.00012 0.00007 0.00022 0.00004 0.00012 0.00001 -0.00008 0.00002 0.00008 -0.00001 0.00009 0.00003 0.00008 0.00006 0.00001 0.00003 0.00005 0.00004 -0.00001 0.00001 0.00004 -0.00010 -0.00004 0.00002 0.00013 0.00015 -0.00008 0.00010 0.00001 0.00009 0.00021 -0.00019 0.00011 0.00062 -0.00004 -0.00060 -0.00024 0.00024 0.00015 -0.00006 -0.00007 -0.00001 0.00020 -0.00038 -0.00024 0.00018 0.00015 0.00008 0.00005 0.00006 0.00008 -0.00003 -0.00017 0.00001 0.00008 0.00006 0.00000 -0.00006 -0.00010 0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00001 0.00008 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00008 0.00027 -0.00010 0.00029 -0.00035 -0.00008 -0.00005 -0.00012 0.00018 0.00006 -0.00003 -0.00020 0.00010 0.00021 0.00027 -0.00048 0.00017 0.00035 -0.00052 -0.00018 0.00012 -0.00008 0.00000 0.00001 0.00014 0.00231 0.00223 0.00243 0.00149 0.00140 0.00160 -0.00044 -0.00011 -0.00016 0.00036 0.00069 0.00064 0.00002 0.00015 -0.00082 -0.00068 0.00040 0.00027 0.00019 0.00006 0.00031 0.00040 0.00048 0.00057 -0.00021 -0.00032 -0.00006 -0.00029 -0.00040 -0.00014 -0.00020 -0.00031 -0.00004 0.00025 0.00021 0.00012 0.00007 0.00003 -0.00006 -0.00006 -0.00010 -0.00019 0.00031 0.00030 0.00024 0.00009 0.00007 0.00001 0.00038 0.00036 0.00030 0.00019 0.00029 0.00019 0.00028 0.00038 0.00027 0.00017 0.00027 0.00017 -0.00020 -0.00019 -0.00010 -0.00011 -0.00010 -0.00001 -0.00018 -0.00017 -0.00008 -0.00005 -0.00006 -0.00014 -0.00013 -0.00014 -0.00022 -0.00007 -0.00008 -0.00015 0.00037 0.00037 0.00064 0.00019 0.00019 0.00046 -0.00012 -0.00011 0.00016 -0.00048 -0.00058 -0.00061 -0.00071 -0.00059 -0.00069 -0.00044 -0.00048 -0.00028 -0.00049 -0.00053 -0.00033 -0.00069 -0.00073 -0.00053 -0.00007 -0.00009 0.00005 -0.00026 0.00017 0.00004 0.00021 0.00006 0.00011 -0.00001 -0.00015 0.00000 0.00011 0.00000 0.00008 0.00003 0.00011 0.00007 0.00002 0.00004 0.00006 0.00006 -0.00001 0.00001 0.00006 -0.00012 -0.00007 0.00002 0.00018 0.00016 -0.00011 0.00014 0.00002 0.00013 0.00023 -0.00030 0.00007 0.00073 -0.00004 -0.00069 -0.00017 0.00025 0.00012 -0.00006 -0.00011 -0.00003 0.00017 -0.00036 -0.00026 0.00015 0.00016 0.00013 0.00007 0.00006 0.00003 -0.00003 -0.00017 0.00005 0.00008 0.00003 -0.00001 -0.00006 -0.00009 0.00005 -0.00003 -0.00005 0.00003 -0.00005 0.00000 0.00011 -0.00001 0.00000 -0.00004 0.00001 -0.00006 0.00010 0.00027 -0.00011 0.00029 -0.00033 -0.00010 -0.00004 -0.00017 0.00019 0.00007 0.00003 -0.00024 0.00010 0.00028 0.00028 -0.00056 0.00012 0.00051 -0.00062 -0.00021 0.00012 -0.00012 0.00001 0.00003 0.00018 0.00203 0.00201 0.00217 0.00206 0.00204 0.00220 0.00028 0.00060 0.00055 0.00021 0.00053 0.00047 0.00018 -0.00072 0.00020 -0.00070 -0.00038 0.00046 -0.00048 0.00036 0.00048 0.00025 0.00053 0.00030 -0.00010 -0.00017 0.00004 -0.00025 -0.00032 -0.00011 -0.00011 -0.00018 0.00003 0.00012 0.00008 -0.00003 0.00005 0.00000 -0.00011 -0.00014 -0.00019 -0.00030 0.00028 0.00029 0.00021 0.00005 0.00005 -0.00002 0.00039 0.00039 0.00032 0.00016 0.00028 0.00016 0.00025 0.00037 0.00025 0.00019 0.00031 0.00019 -0.00020 -0.00020 -0.00011 -0.00015 -0.00015 -0.00006 -0.00019 -0.00019 -0.00009 0.00000 0.00000 -0.00009 -0.00012 -0.00011 -0.00020 -0.00002 -0.00001 -0.00010 0.00057 0.00062 0.00091 0.00038 0.00043 0.00072 0.00009 0.00014 0.00043 -0.00084 -0.00061 -0.00099 -0.00075 -0.00098 -0.00075 -0.00053 -0.00057 -0.00035 -0.00059 -0.00063 -0.00041 -0.00081 -0.00085 -0.00062 2.39286 2.38186 2.81530 2.79507 2.61526 2.70642 2.64932 1.93709 2.92741 2.92947 2.09108 2.92644 2.09824 2.09044 2.92593 2.09123 2.09749 2.92372 2.09155 2.09623 2.92409 2.09612 2.09163 2.09162 2.09772 2.91713 2.08413 2.10006 2.90308 2.91055 2.09924 2.08750 2.08226 2.08861 2.09933 2.07534 2.09346 2.23195 1.99563 2.04633 1.94946 1.95341 1.83010 1.94534 1.89115 1.88871 1.93223 1.92146 1.90786 1.89968 1.92938 1.87232 1.93315 1.91008 1.91807 1.92735 1.90078 1.87345 1.94523 1.91585 1.90497 1.92695 1.90561 1.86326 1.94452 1.90590 1.91552 1.90611 1.92681 1.86306 1.93881 1.92198 1.90796 1.92187 1.90776 1.86386 1.95151 1.89344 1.92999 1.90580 1.90677 1.87456 1.91907 1.95735 1.88786 1.94161 1.84869 1.90523 2.18992 2.08784 2.00542 2.11828 2.17367 1.99088 1.93395 1.92181 1.93608 1.90097 1.89347 1.87617 -1.21438 0.98073 3.02431 2.11286 -1.97521 0.06837 2.56631 0.46358 -1.58795 -0.76286 -2.86560 1.36606 -0.00858 3.13432 -2.96516 0.17774 -2.87743 0.26294 0.11275 -3.03007 3.06165 -0.05238 0.07526 -3.03877 -3.10908 1.07283 -0.97964 0.97455 -1.12673 3.10400 -1.10180 3.08011 1.02764 3.11118 0.98220 -1.07097 -0.97463 -3.10361 1.12640 1.10317 -1.02580 -3.07898 -0.97049 -3.11094 1.13569 1.14373 -0.99673 -3.03328 -3.08727 1.05546 -0.98109 0.96932 -1.13764 3.10888 3.08816 0.98119 -1.05547 -1.14198 3.03424 0.99758 0.96938 3.10327 -1.13737 3.10344 -1.04585 0.99670 -1.13642 0.99747 3.04002 -0.96853 -3.10248 1.13834 1.13832 -0.99564 -3.03801 -3.10158 1.04765 -0.99472 0.90971 3.07974 -1.10149 3.00522 -1.10793 0.99403 -1.23249 0.93754 3.03950 2.64072 -0.52945 0.46160 -2.70856 -1.60658 1.50644 1.14009 -3.03885 -0.96416 -2.98564 -0.88139 1.19329 -0.95176 1.15248 -3.05602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.006241 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.579583e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 15 13 14 5 11 13 13 14 30 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 14 15 29 31 32 33 1.2663 1.2605 1.4898 1.4792 1.3838 1.4322 1.4018 1.025 1.5491 1.5502 1.1066 1.5486 1.1103 1.1062 1.5483 1.1066 1.1099 1.5471 1.1068 1.1093 1.5473 1.1092 1.1068 1.1068 1.11 1.5437 1.1029 1.1113 1.5361 1.5401 1.1109 1.1046 1.1019 1.1052 -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 = 0.0001|-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 5 5 11 13 13 14 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 12 12 27 11 11 11 14 14 15 1 1 3 2 2 4 12 12 12 31 31 32 3 3 3 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 14 14 14 15 15 15 15 15 15 11 13 13 14 30 30 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 14 15 29 15 29 29 3 4 4 4 12 12 31 32 33 32 33 33 120.2701 118.9251 119.9425 127.8395 114.3432 117.286 111.7053 111.9079 104.8504 111.4632 108.3611 108.2167 110.6986 110.1121 109.3275 108.8349 110.5359 107.2688 110.7576 109.4365 109.8956 110.4305 108.9166 107.3382 111.4486 109.7684 109.1472 110.4101 109.1889 106.7539 111.4143 109.2031 109.7495 109.2151 110.3983 106.739 111.0858 110.1218 109.3202 110.1146 109.3099 106.7854 111.7979 108.4925 110.5635 109.2134 109.2553 107.4067 109.9643 112.137 108.1625 111.2442 105.936 109.1558 125.457 119.6087 114.9342 121.3615 124.5129 114.1047 110.8189 110.1052 110.9361 108.917 108.4861 107.4862 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 11 11 11 13 13 13 5 5 5 13 13 13 5 5 11 11 14 14 30 30 13 13 30 30 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 11 11 15 15 29 29 11 11 11 14 14 14 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 7 16 6 7 16 12 27 28 12 27 28 1 4 1 4 1 3 1 3 2 12 2 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 29 14 15 29 14 15 29 2 4 2 4 2 4 31 32 33 31 32 33 31 32 -69.695 56.0769 173.1561 120.9401 -113.288 3.7912 147.0229 26.5266 -91.0138 -43.7206 -164.2169 78.2427 -0.5018 179.6246 -169.9023 10.2241 -164.8428 15.0388 6.4876 -173.6309 175.3921 -3.0153 4.2816 -174.1258 -178.1315 61.4781 -56.1317 55.8522 -64.5382 177.8521 -63.1221 176.4875 58.8777 178.2506 56.2717 -61.3601 -55.8449 -177.8238 64.5444 63.2155 -58.7635 -176.3952 -55.6209 -178.2601 65.0581 65.528 -57.1112 -173.793 -176.9097 60.4511 -56.2307 55.5289 -65.198 178.1167 176.9238 56.1969 -60.4884 -65.4417 173.8314 57.1461 55.5529 177.8158 -65.1602 177.8231 -59.914 57.11 -65.1016 57.1613 174.1853 -55.4923 -177.7595 65.2268 65.2275 -57.0397 -174.0534 -177.7066 60.0263 -56.9875 52.09 176.4208 -63.1625 172.1647 -63.5045 56.9122 -70.6217 53.7091 174.1258 151.3502 -30.3002 26.5044 -155.146 -91.9944 86.3552 65.3531 -174.0804 -55.2226 -171.0303 -50.4638 68.394 -54.4856 66.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 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4.397130 1.102914 2.172598 3.360819 3.472667 2.824806 3.688952 2.200502 3.280265 3.566919 2.456587 4.668192 4.913375 5.034949 4.872337 5.496994 4.086749 0.000000 4.054786 3.854754 2.139592 3.041766 3.106854 4.007735 3.134860 5.280837 4.655836 5.304154 1.111292 2.179361 2.926956 2.847448 2.750823 3.925633 3.733015 4.487454 3.094520 2.716910 6.030837 5.848370 5.268584 5.073517 6.385932 5.142651 1.784575 0.000000 4.321843 2.971011 2.764392 2.903555 3.914526 3.951819 4.944972 5.489121 6.239656 6.269762 2.164827 1.110929 3.189261 2.128623 2.174616 4.572280 3.637756 3.664188 5.330988 4.740005 5.856036 6.003901 6.725208 7.022872 7.336216 6.155866 2.464661 3.083829 0.000000 2.488579 2.534233 3.274198 1.025029 4.542829 5.563524 5.453474 6.887427 6.799616 7.523571 3.747841 3.403376 2.076531 2.081666 4.587476 4.461075 5.917541 5.327110 5.132108 5.806326 7.674329 6.882844 6.793381 7.538666 8.499353 7.852718 4.799474 3.951910 3.787430 0.000000 6.261735 3.944989 4.238078 4.620110 5.220219 5.242436 5.635722 6.626304 6.940170 6.964487 2.863848 2.191184 5.008287 3.497557 1.104584 6.161918 4.480115 5.364895 6.003902 4.952925 6.917502 7.419631 7.713732 7.423148 8.037148 6.475669 2.685906 3.157817 2.487112 5.518606 0.000000 6.177840 2.598771 4.672131 4.092137 5.967344 6.216516 6.583111 7.722053 8.018827 8.213521 3.508816 2.180076 4.959349 2.713394 1.101874 6.715853 5.684913 6.129963 6.748871 6.099521 8.098869 8.348171 8.635915 8.576036 9.312001 7.892101 3.843616 3.741759 2.550565 4.763435 1.795384 0.000000 5.876094 3.129645 4.150064 3.978970 5.349025 5.864848 5.572769 7.274488 7.041817 7.447955 2.785741 2.193113 4.631082 2.869712 1.105174 6.181548 5.312372 6.085822 5.602328 4.969232 7.798860 7.948213 7.728540 7.423153 8.544242 7.078437 3.152707 2.515180 3.100496 4.744749 1.793226 1.779706 0.000000 1.1793780 0.3289956 0.2905097 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= 183 183 183 183 183 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 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= 8001 NPrTT= 40272 LenC2= 7404 LenP2D= 24786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.75D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.660080098027 -688.506070240642 0.154009857385 -688.940621278610 -0.434551037969 -689.043219328436 -0.102598049826 -689.063732170537 -0.020512842101 -689.071248059394 -0.007515888856 -689.071807513100 -0.000559453706 -689.071840477471 -0.000032964371 -689.071844990263 -0.000004512792 -689.071818820633 0.000026169630 -689.071818769196 0.000000051437 -689.071819039127 -0.000000269930 -689.071819073806 -0.000000034679 -689.071819102508 -0.000000028702 -689.071819103473 -0.000000000966 -689.071819103508 -0.000000000035 -689.071819103511 -0.000000000003 -689.071819104 17 6.860572726292e+02 -3.713443022248e+03 1.284644125487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27720500e+00 -1.40133849e+00 4.56603902e-02 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 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 0.026190875 0.062297108 -0.002595920 -0.073198227 -0.009003220 -0.003286497 -0.005269038 0.002163383 -0.003557806 0.010887387 -0.015527178 0.000179480 -0.010344770 0.005237513 0.003338814 -0.001056169 0.004455626 0.004867552 -0.001634272 0.005839259 -0.004094244 0.005074574 -0.003173543 0.007244103 0.005249256 -0.000465764 -0.007498630 0.007900118 -0.000539036 0.000091636 0.006074499 0.004349120 0.002323706 0.005296082 -0.003016853 0.005420932 -0.019293470 -0.052062749 0.005398870 0.059417860 0.022400249 0.001359785 -0.010770916 -0.006134088 0.002814603 -0.005023375 -0.012635513 -0.002330513 0.001686291 -0.001904211 -0.001669918 -0.000738160 0.001428739 -0.000892725 -0.000753524 0.001106219 0.000806060 -0.000116213 -0.003170287 0.001866589 0.000431321 -0.000568203 0.000708831 -0.000760642 0.001201610 -0.001205394 -0.000724245 0.000756463 0.001422932 0.000395143 -0.000333541 -0.000815663 0.000855485 0.000176299 0.000061859 -0.001687705 -0.001676262 -0.000308962 -0.005072324 0.005339749 -0.001947997 -0.002004414 -0.000659732 0.002061875 0.000518764 0.000620695 -0.008790702 0.003041758 -0.004581201 0.001268941 0.004465534 -0.003909507 0.002443506 -0.000291667 0.000960873 0.000756290 0.001254186 0.001027981 -0.005441395 0.073198227 0.013790609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.081934906332 -689.081963273143 -0.000028366811 -689.081957034042 0.000006239101 -689.081964031134 -0.000006997092 -689.081964276331 -0.000000245197 -689.081964280286 -0.000000003955 -689.081964281197 -0.000000000911 -689.081964281235 -0.000000000038 -689.081964281264 -0.000000000029 -689.081964281 9 6.856833757699e+02 -3.700590909986e+03 1.278366572877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753436 -18.739610 -14.045849 -14.040131 -10.034628 -10.019132 -9.955378 -9.942598 -9.935436 -9.902643 -9.902466 -9.899822 -9.899707 -9.898957 -9.897919 -0.977673 -0.957668 -0.878494 -0.844000 -0.760331 -0.740964 -0.678992 -0.678411 -0.645924 -0.611963 -0.590931 -0.557660 -0.545589 -0.512487 -0.501498 -0.485742 -0.459973 -0.446922 -0.420744 -0.408560 -0.405951 -0.396070 -0.394867 -0.380868 -0.369642 -0.363452 -0.360544 -0.352510 -0.345527 -0.341674 -0.335506 -0.324515 -0.312806 -0.307567 -0.306754 -0.286134 -0.279044 -0.274813 -0.243529 -0.230924 -0.213042 -0.210405 -0.058847 0.005646 0.061682 0.069495 0.072538 0.082411 0.089459 0.093785 0.099456 0.103744 0.109046 0.120115 0.122729 0.129310 0.139418 0.146140 0.159810 0.162074 0.165119 0.171465 0.174346 0.180123 0.180732 0.189720 0.192613 0.197374 0.202061 0.206629 0.210469 0.218695 0.219872 0.231301 0.236655 0.250230 0.254238 0.262136 0.272765 0.287025 0.293292 0.295560 0.307640 0.311067 0.317068 0.334770 0.340481 0.350740 0.354751 0.359357 0.374092 0.382484 0.395402 0.406548 0.412074 0.421135 0.432072 0.438461 0.445653 0.463470 0.470461 0.481691 0.487257 0.490799 0.500730 0.519570 0.537040 0.560951 0.588041 0.622601 0.651553 0.665132 0.685583 0.709364 0.731456 0.735510 0.745635 0.778143 0.798631 0.817632 0.830163 0.845006 0.863256 0.872110 0.897039 0.910948 0.923380 0.948052 0.953935 0.963127 0.994712 1.001644 1.013650 1.054899 1.075401 1.083263 1.093447 1.098464 1.106663 1.107989 1.134157 1.163041 1.172426 1.188509 1.200413 1.205764 1.224017 1.252892 1.320850 1.381067 1.406579 1.426035 1.434835 1.567728 1.662129 1.689429 22.358686 22.434405 22.471415 22.542959 22.582871 22.591572 22.611516 22.652441 22.659509 22.665287 22.674432 31.470871 31.514770 41.541284 41.550474 29.117307 29.117769 22.043634 22.045924 15.958812 15.957482 15.957732 15.959100 15.956598 15.957398 15.957419 15.958313 15.958266 15.956858 15.958477 2.285108 2.562947 2.164662 2.103317 1.365436 1.526945 1.502901 1.424149 1.556947 1.607666 1.617132 1.361040 1.584901 1.298735 1.231603 1.453076 1.183467 1.276494 1.221881 1.126057 1.438105 1.060705 1.088620 1.686396 1.580165 2.155583 1.249050 1.368612 1.353581 1.159352 1.377508 1.482551 1.311341 1.249317 1.285006 1.196890 1.281898 1.348331 2.150783 2.316899 2.268932 2.116508 2.188640 2.194008 1.445573 1.439016 1.237336 1.340330 1.071248 0.996920 1.129975 1.380680 1.142659 1.275113 1.093026 1.558731 1.574437 1.681799 1.388368 1.192398 1.332482 1.408354 1.447513 1.509608 1.501046 1.386977 1.424123 1.285847 1.254995 1.460096 1.426143 1.480925 1.124941 1.661088 1.566013 1.537318 1.377684 1.347108 1.821125 1.351979 1.675591 1.612990 1.601742 1.883491 1.716906 1.459633 1.772627 1.502525 1.409122 1.726461 2.055598 1.631934 1.701858 2.063701 2.156276 2.190202 2.345437 2.608383 2.751234 2.859416 2.514833 2.219698 2.187640 2.449442 2.432244 2.960070 2.323671 2.057864 2.102507 2.104345 1.914471 2.132352 1.618814 2.116951 2.399777 2.571627 2.382459 2.542231 2.831592 2.576458 2.587438 2.951293 2.815139 2.791572 2.883684 2.967608 2.777457 3.001237 3.068639 3.046047 3.006786 2.950367 2.882704 2.699887 2.880900 2.738776 2.812109 2.670598 2.607107 2.642183 2.791531 2.758020 2.695514 2.758231 2.718205 2.674052 2.693957 2.697340 3.180299 2.841903 3.752884 2.958836 2.938906 3.704149 5.164045 5.123954 57.400569 57.402517 57.419197 57.406536 57.409612 57.412204 57.402414 57.378474 57.368267 57.381600 57.387668 80.075312 80.072999 105.844818 105.844443 6.856833757699D+02 PT1700.800S Fri Feb 2 05:28:24 2018 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 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 -0.245105 -0.192147 -0.197481 -0.429766 0.003721 -0.423178 -0.427871 -0.401223 -0.402010 -0.397065 -0.380195 -0.183127 0.197346 0.148837 -0.722038 0.253997 0.183267 0.221487 0.224457 0.200465 0.202462 0.205712 0.206161 0.202582 0.205889 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13251 0.85921 0.97169 0.85684 1.26192 1.05114 1.06930 0.42329 0.25194 0.40189 1.13253 0.85916 0.97624 0.85349 1.03959 1.31210 1.02131 0.21077 0.44961 0.37322 1.15916 0.83110 0.81437 0.72076 0.95622 0.94391 1.18641 0.11953 0.02415 0.42405 1.15920 0.83104 0.83047 0.73040 0.96726 0.99714 1.15111 0.10780 0.16015 0.46826 1.17436 0.81410 0.73081 0.57288 0.73711 0.96415 0.88685 -0.06174 0.15239 0.02961 1.17430 0.81421 0.72362 0.62816 0.87238 0.90026 0.88546 0.08671 0.17080 0.15934 1.17429 0.81421 0.72322 0.63299 0.87072 0.91037 0.87950 0.07275 0.18795 0.14909 1.17430 0.81425 0.72251 0.62935 0.85228 0.91396 0.88793 0.07604 0.19642 0.12523 1.17430 0.81424 0.72202 0.63239 0.85463 0.90739 0.89246 0.08389 0.18423 0.13111 1.17430 0.81429 0.72307 0.62682 0.90597 0.89482 0.85238 0.16199 0.17849 0.05888 1.17430 0.81421 0.72998 0.65056 0.89039 0.81538 0.93505 0.10093 0.09114 0.18390 1.17428 0.81406 0.72509 0.57855 0.86154 0.86788 0.91201 0.00912 0.07620 0.16484 1.17446 0.81438 0.79151 0.14021 0.83928 0.87714 0.78790 0.12453 0.08819 0.16391 1.17459 0.81407 0.79330 0.25859 0.87091 0.87409 0.71944 0.05030 0.13220 0.16701 1.17422 0.81436 0.72392 0.70800 0.92443 0.86480 0.92495 0.19575 0.15122 0.22025 0.50915 0.23471 0.51478 0.30535 0.51373 0.26729 0.51378 0.26673 0.51524 0.29419 0.51460 0.28286 0.51279 0.28437 0.51287 0.28385 0.51445 0.28331 0.51474 0.27925 0.51328 0.29831 0.51502 0.25833 0.51168 0.25549 0.50888 0.23060 0.48277 0.16460 0.51048 0.28071 0.50615 0.23362 0.50890 0.27478 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 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 -0.279713 -0.228028 -0.179664 -0.402841 -0.000538 -0.415225 -0.415082 -0.392274 -0.396655 -0.391006 -0.385846 -0.183572 0.198490 0.145508 -0.701902 0.256145 0.179864 0.218976 0.219493 0.190565 0.202539 0.202842 0.203282 0.202238 0.206005 0.188406 0.226652 0.232832 0.260522 0.352627 0.208807 0.260235 0.216316 0.00000 1.41959651e+00 -1.47833232e+00 -7.59287790e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6083 -3.7575 -0.1930 5.2131 -103.6709 -95.6157 -88.6867 -0.2826 0.4075 -0.7402 -7.6798 0.3754 7.3044 -0.2826 0.4075 -0.7402 88.1981 -10.2323 1.8017 -21.4107 16.9174 -0.9602 -10.1159 6.0880 0.0109 2.0187 -4314.5730 -994.3215 -424.0294 -47.4289 25.3852 -49.1430 9.6130 16.2761 18.2553 -734.3785 -699.7396 -224.4063 -0.6735 9.4527 -10.9764 0 -689.0819643 7.41E-9 5.451E-5 -5.7097409,0.2790783,5.4306627,-0.2101432,0.3029412,-0.5502979 C01 [X(C11H18N2O2)] 1.4195965 -1.4783323 -0.0759288 @ 0.000002714 0.000044041 -0.000030290 -0.000026112 0.000019526 -0.000015246 -0.000034319 -0.000205867 -0.000030877 0.000211526 -0.000149083 -0.000022173 -0.000054193 0.000077836 -0.000058747 0.000041852 0.000008702 0.000068289 -0.000018030 0.000040194 0.000024391 -0.000017351 -0.000006791 0.000027511 0.000025224 -0.000014017 -0.000045506 0.000046056 0.000002493 0.000006125 0.000016130 0.000152206 0.000031011 0.000152893 -0.000055471 0.000009883 0.000025590 0.000159194 0.000087984 -0.000196217 0.000018664 0.000001549 -0.000094855 -0.000019621 0.000010694 0.000004933 -0.000034610 0.000008418 -0.000030284 -0.000028319 -0.000034331 -0.000015075 0.000017410 -0.000021057 0.000003219 0.000006267 -0.000008146 0.000013043 -0.000036669 -0.000002745 0.000001365 -0.000005467 -0.000002457 0.000002417 0.000013268 -0.000008487 -0.000003627 0.000016046 0.000016690 -0.000003643 -0.000004614 0.000006893 0.000000506 0.000009449 0.000002779 -0.000016096 -0.000011401 -0.000000862 -0.000016596 0.000007680 0.000014268 -0.000011701 -0.000024038 -0.000001637 -0.000016013 0.000025227 -0.000028336 -0.000048354 -0.000005224 0.000007567 0.000037300 -0.000021154 0.000013798 0.000005480 -0.000003042 0.000010855 0.000012220 0.000007183 -0.000037808 192.1298999999999 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,5,14,13,4,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3s4;s2s4s12;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240107 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,5,14,13,4,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3s4;s2s4s12;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28360.inp" -scrdir="/scratch/" chk=000240107-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 000240107 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 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000060 0.040484 0.013947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.734936e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1047.4590228262 186 432 186 57 57 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 0 192.1298999999999 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,5,14,13,4,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3s4;s2s4s12;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.639784 0.000000 2.356169 4.152957 0.000000 2.333791 2.322325 2.374262 0.000000 2.852014 5.639550 1.489765 3.755995 0.000000 3.979964 6.322090 2.515140 4.720581 1.549058 0.000000 3.886039 6.450167 2.519117 4.680027 1.550215 2.561266 0.000000 4.966560 7.841234 3.877009 6.112465 2.548246 1.548611 2.988088 0.000000 4.892719 7.944563 3.880059 6.081695 2.549843 2.989487 1.548290 2.551533 0.000000 5.626077 8.448836 4.380506 6.724408 2.983680 2.558122 2.557501 1.547127 1.547328 0.000000 3.670289 3.680099 1.479223 2.735663 2.574715 3.211531 3.093121 4.632953 4.552089 4.945387 0.000000 4.168502 2.478451 2.503428 2.466553 3.829280 4.227748 4.601925 5.756297 6.035438 6.302140 1.543743 0.000000 1.266287 3.672459 1.383841 1.432156 2.475614 3.576954 3.522349 4.841481 4.802012 5.454664 2.479226 2.921146 0.000000 3.647447 1.260478 2.895791 1.401846 4.381232 5.090529 5.230123 6.598774 6.706798 7.195831 2.522353 1.536149 2.545477 0.000000 5.642883 2.890989 3.870336 3.760675 5.082477 5.373596 5.572135 6.842956 6.999169 7.220554 2.558689 1.540109 4.382258 2.538933 0.000000 2.291003 6.005247 2.071014 3.872430 1.106630 2.168916 2.168036 2.793575 2.794093 3.357560 3.440268 4.537149 2.447964 4.784945 5.912979 0.000000 4.713945 6.235933 2.789988 4.975548 2.194337 1.110286 2.848760 2.177411 3.405761 2.835281 2.935973 3.907242 4.049313 5.048759 4.800662 3.093836 0.000000 3.836777 6.094420 2.734403 4.553341 2.181185 1.106213 3.513304 2.196311 3.988175 3.519618 3.527816 4.184528 3.506298 4.923829 5.437765 2.486782 1.784837 0.000000 3.671434 6.319274 2.742231 4.483395 2.183907 3.514323 1.106612 3.987122 2.194985 3.518713 3.345014 4.808765 3.412950 5.167380 5.767730 2.486716 3.854757 4.342672 0.000000 4.628546 6.369024 2.790331 4.932221 2.192273 2.845663 1.109889 3.403170 2.177902 2.834821 2.796004 4.324704 3.995840 5.193121 5.029588 3.091011 2.683956 3.850460 1.785634 0.000000 5.861963 8.440858 4.692043 6.874267 3.507858 2.186912 3.993548 1.106790 3.514592 2.193833 5.295403 6.272758 5.683788 7.232448 7.266998 3.803019 2.491025 2.536626 5.036458 4.231499 0.000000 4.715767 8.151794 4.180968 6.232564 2.822872 2.180714 3.397848 1.109258 2.828657 2.179956 5.206036 6.286721 4.876098 6.917057 7.515984 2.613187 3.090093 2.501338 4.215456 4.081724 1.778552 0.000000 4.636883 8.257054 4.185872 6.203139 2.826432 3.401357 2.181106 2.830128 1.109185 2.180416 5.132933 6.555125 4.837391 7.026170 7.665678 2.616084 4.085863 4.219010 2.500243 3.090737 3.839964 2.655303 0.000000 5.754715 8.603238 4.695426 6.826650 3.509205 3.994159 2.186431 3.514475 1.106849 2.193903 5.172723 6.704822 5.625671 7.399189 7.515317 3.803634 4.232884 5.036871 2.534934 2.491776 4.360867 3.839186 1.778368 0.000000 6.464834 9.527943 5.427957 7.741600 3.986011 3.517422 3.516822 2.190175 2.190259 1.106830 6.049320 7.401190 6.426340 8.271353 8.320854 4.177322 3.841573 4.360888 4.359699 3.841676 2.535598 2.500459 2.500127 2.536244 0.000000 6.216585 8.458015 4.598596 6.970206 3.401164 2.839003 2.838743 2.182236 2.182278 1.110036 4.828032 6.162695 5.832209 7.237031 6.872185 4.048856 2.664836 3.851785 3.851274 2.664846 2.506959 3.093880 3.094025 2.506052 1.779570 0.000000 4.455967 4.574227 2.107001 3.778173 2.645313 2.815017 3.012907 4.148488 4.284701 4.397130 1.102914 2.172597 3.360819 3.472667 2.824806 3.688953 2.200502 3.280266 3.566919 2.456587 4.668192 4.913375 5.034949 4.872337 5.496994 4.086749 0.000000 4.054785 3.854753 2.139592 3.041766 3.106854 4.007735 3.134860 5.280837 4.655836 5.304154 1.111291 2.179360 2.926955 2.847448 2.750823 3.925633 3.733015 4.487454 3.094519 2.716910 6.030837 5.848370 5.268584 5.073518 6.385932 5.142651 1.784575 0.000000 4.321843 2.971010 2.764392 2.903555 3.914525 3.951819 4.944972 5.489121 6.239656 6.269761 2.164827 1.110929 3.189261 2.128623 2.174616 4.572281 3.637756 3.664189 5.330988 4.740005 5.856036 6.003901 6.725209 7.022873 7.336215 6.155866 2.464661 3.083829 0.000000 2.488579 2.534233 3.274197 1.025030 4.542829 5.563525 5.453475 6.887428 6.799617 7.523571 3.747841 3.403376 2.076531 2.081666 4.587476 4.461075 5.917540 5.327111 5.132108 5.806326 7.674329 6.882844 6.793382 7.538667 8.499353 7.852718 4.799474 3.951910 3.787430 0.000000 6.261735 3.944989 4.238078 4.620110 5.220218 5.242436 5.635721 6.626304 6.940170 6.964487 2.863848 2.191185 5.008287 3.497557 1.104585 6.161918 4.480115 5.364895 6.003902 4.952925 6.917502 7.419631 7.713732 7.423149 8.037147 6.475669 2.685905 3.157817 2.487112 5.518606 0.000000 6.177839 2.598771 4.672131 4.092137 5.967343 6.216515 6.583111 7.722053 8.018827 8.213520 3.508816 2.180076 4.959348 2.713394 1.101874 6.715853 5.684912 6.129963 6.748871 6.099521 8.098869 8.348170 8.635915 8.576036 9.312000 7.892101 3.843615 3.741758 2.550564 4.763435 1.795384 0.000000 5.876095 3.129645 4.150064 3.978971 5.349025 5.864849 5.572770 7.274489 7.041818 7.447955 2.785742 2.193114 4.631082 2.869712 1.105174 6.181549 5.312372 6.085823 5.602329 4.969233 7.798861 7.948214 7.728541 7.423153 8.544242 7.078438 3.152707 2.515181 3.100497 4.744749 1.793227 1.779706 0.000000 C11H18N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,10,8,9,6,7,11,12,5,14,13,4,3,2,1/E:(3,4)(5,6)/CRV:10.3,11.3,14.1,15.1/rA:33O1O1NNCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;s3;s11;s1s3s4;s2s4s12;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1793781 0.3289956 0.2905097 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= 8001 NPrTT= 40272 LenC2= 7404 LenP2D= 24786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.75D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -688.667423453581 -688.416639358493 0.250784095088 -688.926936679398 -0.510297320905 -689.066830503221 -0.139893823823 -689.075268824838 -0.008438321617 -689.081150018526 -0.005881193688 -689.081816674483 -0.000666655956 -689.081861406897 -0.000044732414 -689.081866975353 -0.000005568456 -689.081953063726 -0.000086088373 -689.081952622712 0.000000441013 -689.081953342131 -0.000000719419 -689.081953371151 -0.000000029019 -689.081953407991 -0.000000036840 -689.081953409482 -0.000000001492 -689.081953409508 -0.000000000025 -689.081953409553 -0.000000000045 -689.081953410 17 6.856833870356e+02 -3.700590943775e+03 1.278366580504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 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= 7.35D-15 1.00D-09 XBig12= 1.92D+02 7.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 9.44D+01 2.63D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.94D-01 4.30D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 1.05D-04 9.82D-04. 54 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 1.87D-08 1.68D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 1.45D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 4.82D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.153 3.720 130.695 0.374 0.487 102.624 260.549 16.878 246.482 2.644 4.344 165.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958.300S Fri Feb 2 05:36:48 2018 -18.75344 -18.73961 -14.04585 -14.04013 -10.03463 -10.01913 -9.95538 -9.94260 -9.93544 -9.90264 -9.90246 -9.89982 -9.89970 -9.89896 -9.89792 -0.97768 -0.95767 -0.87850 -0.84400 -0.76033 -0.74096 -0.67899 -0.67841 -0.64593 -0.61197 -0.59093 -0.55766 -0.54559 -0.51249 -0.50150 -0.48574 -0.45997 -0.44692 -0.42074 -0.40856 -0.40595 -0.39607 -0.39487 -0.38087 -0.36964 -0.36345 -0.36054 -0.35251 -0.34553 -0.34167 -0.33551 -0.32452 -0.31281 -0.30757 -0.30675 -0.28613 -0.27904 -0.27481 -0.24353 -0.23093 -0.21304 -0.21041 -0.05885 0.00564 0.06168 0.06949 0.07254 0.08241 0.08946 0.09379 0.09946 0.10375 0.10904 0.12011 0.12272 0.12931 0.13942 0.14613 0.15981 0.16207 0.16512 0.17146 0.17435 0.18012 0.18073 0.18972 0.19261 0.19737 0.20206 0.20663 0.21048 0.21869 0.21987 0.23130 0.23666 0.25024 0.25423 0.26214 0.27276 0.28702 0.29329 0.29554 0.30764 0.31107 0.31707 0.33476 0.34048 0.35074 0.35474 0.35936 0.37408 0.38248 0.39540 0.40655 0.41207 0.42113 0.43207 0.43846 0.44565 0.46347 0.47046 0.48169 0.48725 0.49080 0.50074 0.51956 0.53704 0.56095 0.58803 0.62262 0.65155 0.66514 0.68558 0.70936 0.73147 0.73549 0.74563 0.77813 0.79863 0.81763 0.83016 0.84500 0.86326 0.87210 0.89703 0.91095 0.92338 0.94804 0.95394 0.96313 0.99471 1.00165 1.01365 1.05490 1.07541 1.08326 1.09345 1.09846 1.10666 1.10799 1.13416 1.16304 1.17243 1.18851 1.20041 1.20576 1.22402 1.25289 1.32086 1.38107 1.40656 1.42604 1.43484 1.56773 1.66212 1.68942 22.35868 22.43440 22.47142 22.54296 22.58287 22.59158 22.61151 22.65244 22.65951 22.66529 22.67444 31.47087 31.51477 41.54128 41.55047 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 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 -0.279669 -0.228020 -0.179683 -0.402833 -0.000551 -0.415210 -0.415054 -0.392250 -0.396588 -0.391045 -0.385810 -0.183466 0.198383 0.145457 -0.702004 0.256163 0.179862 0.218970 0.219478 0.190547 0.202540 0.202830 0.203264 0.202223 0.206003 0.188410 0.226660 0.232820 0.260509 0.352638 0.208831 0.260254 0.216339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.279669 -0.228020 -0.179683 -0.050196 0.255613 -0.016379 -0.005029 0.013120 0.008900 0.003368 0.073670 0.077043 0.198383 0.145457 -0.016579 0.00000 1.38569119e+00 -1.50335710e+00 -1.61272971e-01 1.69152978e+02 3.71952005e+00 1.30695418e+02 3.74135602e-01 4.87194908e-01 1.02624167e+02 -18.6005 -8.3425 -0.0007 0.0004 0.0005 9.6660 35.4065 47.3419 70.9257 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 32.9997 47.0076 70.9141 86.7907 158.9846 181.5281 186.0918 214.2130 219.7928 230.3753 273.0174 327.7584 351.5300 368.4158 385.0123 425.8092 438.1225 452.5322 474.7926 545.0293 591.4231 658.5232 686.4177 717.0233 733.3162 761.8632 784.5689 785.9245 827.9590 854.6437 889.8390 894.5438 909.8209 917.8707 949.6751 994.7085 1046.2160 1056.7653 1058.1407 1073.0187 1087.3630 1111.1219 1115.8163 1148.8086 1152.4472 1176.0665 1193.1203 1225.0615 1247.3364 1253.9649 1258.3893 1260.6806 1274.1825 1307.5114 1317.5233 1326.2659 1333.8791 1340.0060 1343.0963 1345.0488 1354.0427 1357.7317 1372.3148 1393.2658 1419.2887 1460.3174 1462.8948 1464.9131 1468.7604 1471.3199 1478.3234 1479.9513 1485.8242 1631.9311 1648.3455 2949.2593 2961.5594 2964.6611 2966.3622 2973.3872 2973.9758 2974.5024 2993.2411 3016.2710 3032.0322 3033.2703 3038.7882 3040.2972 3050.5354 3064.9117 3085.8641 3110.1075 3524.0150 3.6150 4.6939 3.6284 3.8311 6.5621 1.1375 2.4486 1.8523 2.7075 4.5503 3.1502 1.8765 2.3631 5.3556 5.3880 4.7735 3.4743 3.5402 1.8393 3.5187 3.8231 2.8163 3.6850 5.4406 3.3842 1.7979 1.4626 2.3194 3.1860 1.7324 2.0378 1.5745 1.4649 1.8403 1.6798 2.3222 1.8132 1.9456 1.2578 1.3624 2.1960 2.5756 2.8018 1.7840 2.6289 2.8004 1.5444 2.3283 1.7229 1.4840 1.2903 1.3646 1.4166 1.3271 1.4406 1.4468 1.3577 1.4618 1.4984 1.3627 2.2010 1.5625 1.6971 1.2279 2.1473 1.0908 1.0912 1.0882 1.0507 1.0817 1.0928 1.0648 1.1108 11.3357 5.2852 1.0703 1.0639 1.0642 1.0653 1.0774 1.0638 1.0622 1.0366 1.0844 1.0965 1.0947 1.1012 1.1005 1.1017 1.0935 1.1002 1.0991 1.0766 0.0023 0.0061 0.0108 0.0170 0.0977 0.0221 0.0500 0.0501 0.0771 0.1423 0.1383 0.1188 0.1721 0.4283 0.4706 0.5099 0.3929 0.4272 0.2443 0.6158 0.7879 0.7196 1.0230 1.6480 1.0722 0.6149 0.5304 0.8441 1.2868 0.7455 0.9507 0.7423 0.7144 0.9135 0.8926 1.3537 1.1693 1.2801 0.8298 0.9242 1.5298 1.8735 2.0553 1.3872 2.0571 2.2821 1.2953 2.0588 1.5793 1.3749 1.2039 1.2778 1.3551 1.3368 1.4734 1.4994 1.4233 1.5466 1.5925 1.4525 2.3776 1.6970 1.8830 1.4044 2.5485 1.3706 1.3758 1.3759 1.3355 1.3796 1.4071 1.3741 1.4448 17.7869 8.4607 5.4849 5.4977 5.5110 5.5230 5.6123 5.5433 5.5372 5.4718 5.8128 5.9390 5.9344 5.9911 5.9933 6.0406 6.0522 6.1725 6.2636 7.8776 1.4784 0.1396 0.4899 0.1042 6.9830 0.2946 0.5508 0.4200 3.6970 3.9411 2.7894 0.7062 2.3100 10.7169 12.9489 15.3830 2.9794 2.2450 2.0003 9.5469 3.0003 15.0355 5.9579 4.3041 4.1089 103.9918 0.1429 10.7922 2.3439 4.3496 1.5065 17.7803 6.3525 0.6193 0.8417 15.2944 1.1072 12.9148 2.6756 1.8057 1.1853 0.2679 0.3094 7.5930 8.9980 42.4701 1.2497 278.1831 78.5647 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