Gaussian 09 GINC-KIMIK2071 CBGUSER 000299076 EM64L-G09RevD.01 20-Apr-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 202.14789999999994 0 1 AuxInfo=1/0/N:15,8,9,13,14,12,6,7,10,11,16,5,4,2,3,1/E:(2,3)(7,8)/CRV:5.3,9.3,10.3,11.3,14.2,16.1/rA:35O1N2NNCCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s2s5;s11;s12;s10s13;s10;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27321.inp" -scrdir="/scratch/" chk=000299076.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 000299076 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 3 11 16 33 16 34 35 6 7 10 11 8 17 18 9 19 20 9 21 22 23 24 14 15 12 13 25 26 14 27 28 29 30 31 32 1.2102 1.3805 1.3004 1.4352 1.03 1.4263 1.016 1.0087 1.5567 1.5629 1.5248 1.5394 1.5359 1.1021 1.1043 1.5386 1.1034 1.1018 1.5372 1.0999 1.1091 1.1025 1.1033 1.3416 1.5001 1.5101 1.5347 1.1051 1.1113 1.4968 1.1078 1.1111 1.0882 1.098 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 16 16 16 34 6 6 6 7 7 10 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 5 5 14 2 2 5 11 11 11 13 13 25 12 12 12 14 14 27 10 10 13 10 10 10 30 30 31 1 1 3 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 16 33 33 34 35 35 7 10 11 10 11 11 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 14 15 15 5 12 12 13 25 26 25 26 26 14 27 28 27 28 28 13 29 29 30 31 32 31 32 32 3 4 4 121.4396 115.233 120.1651 118.6524 114.5142 120.1332 112.6628 106.0786 110.5152 111.4831 110.4 107.2969 110.9092 105.9865 111.4222 111.9402 110.6811 111.3293 105.5832 107.2941 110.8418 111.2884 110.2618 111.3408 105.8612 105.8702 112.0218 109.6899 112.1768 110.3429 106.7712 106.3672 111.3469 110.7054 111.2631 110.7328 106.4929 123.6786 116.7262 119.5926 117.3563 127.2189 115.4101 109.0243 112.8739 109.0078 110.3373 109.7938 105.733 110.5976 109.9422 110.1796 110.5054 109.4138 106.106 123.5633 121.4766 114.96 111.5581 110.979 112.7527 107.223 106.939 107.0905 126.6589 121.1269 112.2081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 3 3 2 2 33 33 34 34 35 35 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 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 5 5 15 15 5 5 5 14 14 14 2 2 2 5 5 5 11 11 11 25 25 25 26 26 26 12 12 27 27 28 28 2 2 2 2 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 3 3 11 11 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 33 5 12 1 4 1 4 1 3 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 14 15 14 15 14 15 2 12 2 12 2 12 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 13 29 13 29 30 31 32 30 31 32 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 10 29 10 29 10 29 -163.7438 -11.2452 -177.8423 3.6254 -0.7526 178.3504 -153.6909 25.4121 -11.9196 168.921 -150.8885 29.952 19.0294 -101.4375 140.5836 138.711 18.2441 -99.7348 -97.456 142.0771 24.0982 -2.0968 -122.5367 119.9341 -121.8537 117.7064 0.1772 117.1745 -3.2654 -120.7946 126.6009 -53.994 -116.3562 63.0489 2.4379 -178.157 24.3751 -156.9188 -91.3652 87.3409 147.9849 -33.309 -28.9062 -151.4739 90.1452 92.041 -30.5268 -148.9077 -150.8519 86.5803 -31.8006 -15.6293 -137.0013 104.7318 105.178 -16.194 -134.4609 -137.6275 101.0005 -17.2664 27.6392 149.0647 -92.7042 150.1082 -88.4662 29.7648 -90.9801 30.4455 148.6765 1.3227 -178.8212 -178.0662 1.7899 -131.5223 108.9756 -11.1646 47.9084 -71.5937 168.266 -122.5085 0.4799 117.6478 58.9347 -178.077 -60.9091 -51.8137 -174.1203 69.2798 -176.3062 61.3872 -55.2128 67.5428 -54.7638 -171.3638 24.1776 -155.687 146.1539 -33.7106 -97.3689 82.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8387 LenP2D= 27877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00231 0.00435 0.00467 0.00565 0.00767 0.01054 0.01151 0.01285 0.01369 0.01429 0.01622 0.01716 0.01849 0.01957 0.02333 0.03560 0.03858 0.04033 0.04281 0.04505 0.04821 0.05010 0.05231 0.05278 0.05480 0.05579 0.05731 0.06003 0.06191 0.06303 0.06760 0.07052 0.07069 0.07151 0.07204 0.07364 0.08528 0.08883 0.08976 0.09115 0.09221 0.10556 0.11180 0.11323 0.13330 0.15600 0.15904 0.15975 0.16006 0.16021 0.16119 0.16384 0.18066 0.18760 0.20514 0.21894 0.22078 0.24266 0.24913 0.25124 0.25614 0.26028 0.26535 0.27316 0.27560 0.27902 0.28520 0.29215 0.29878 0.31494 0.31951 0.32427 0.32506 0.32765 0.32840 0.33066 0.33193 0.33275 0.33328 0.33381 0.33450 0.33543 0.33687 0.33782 0.33860 0.34000 0.34506 0.35050 0.39663 0.40334 0.41525 0.43233 0.45344 0.46762 0.51407 0.55219 0.73321 0.88942 RFO step: Lambda=-5.28236367D-08. 1 2 3 0.00102210 0.00000204 0.00000000 0.00000219 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.37594 2.62042 2.48153 2.67219 1.94273 2.64615 1.92112 1.92363 2.96165 3.02599 2.91963 2.90929 2.91968 2.08833 2.08111 2.94321 2.09004 2.08862 2.92737 2.08812 2.08602 2.08849 2.09342 2.57734 2.87470 2.87403 2.93082 2.09188 2.09266 2.86515 2.09383 2.09809 2.07709 2.08607 2.09125 2.09177 2.09886 2.07720 2.11990 2.08532 2.03003 2.16926 2.07665 1.80458 1.97895 1.94451 1.93100 1.89163 1.90948 1.83566 1.91578 1.94443 1.90541 1.96566 1.89600 1.86594 1.91006 1.93739 1.93050 1.95756 1.86285 1.79789 1.96381 1.90809 1.96684 1.94024 1.88632 1.82825 1.95816 1.91954 1.97045 1.91391 1.87365 2.14416 2.04682 2.09213 2.05562 2.22091 2.00659 1.89826 1.98909 1.89578 1.92828 1.89102 1.85870 1.92562 1.91757 1.91779 1.91893 1.92685 1.85594 2.17732 2.07224 2.03350 1.93522 1.95137 1.94945 1.87658 1.88563 1.86188 2.18021 2.14129 1.96161 -3.07427 0.02527 3.12881 -0.02600 0.09926 -3.05550 -3.00113 0.12729 0.02239 -3.10637 -2.98844 0.16599 0.49685 -1.55085 2.63152 2.58863 0.54092 -1.55989 -1.53132 2.70416 0.60335 -0.09301 -2.18445 2.04706 -2.21733 1.97442 -0.07726 1.97229 -0.11915 -2.17082 2.34755 -0.80781 -1.91749 1.21033 0.16534 -2.99002 0.19097 -2.93902 -1.78321 1.36999 2.39301 -0.73698 -0.71958 -2.84240 1.34479 1.33516 -0.78766 -2.88365 -2.84046 1.31990 -0.77609 -0.34126 -2.48485 1.71419 1.73699 -0.40660 -2.49075 -2.46870 1.67090 -0.41324 0.64932 2.78493 -1.40998 2.77009 -1.37748 0.71080 -1.39240 0.74321 2.83149 0.01890 -3.13969 -3.10858 0.01602 -2.88237 1.30683 -0.77817 0.24589 -1.84810 2.35008 -2.01961 0.14007 2.20886 1.10909 -3.01443 -0.94563 -0.84264 -2.96114 1.28590 -3.03812 1.12657 -0.90958 1.21510 -0.90340 -2.93955 0.33113 -2.79381 2.44882 -0.67612 -1.79205 1.36620 -0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00012 0.00008 -0.00004 0.00005 0.00002 0.00000 0.00005 0.00004 -0.00006 -0.00014 0.00007 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00004 0.00000 0.00005 0.00000 0.00006 0.00003 -0.00002 0.00003 -0.00004 0.00002 0.00004 0.00006 0.00001 0.00004 0.00000 0.00002 0.00008 0.00005 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00024 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00004 0.00015 -0.00004 -0.00001 -0.00005 -0.00008 0.00008 -0.00005 0.00007 -0.00017 0.00005 0.00002 0.00004 -0.00003 0.00011 -0.00001 0.00006 -0.00015 -0.00001 -0.00005 0.00009 0.00008 -0.00002 -0.00010 0.00000 -0.00002 0.00002 0.00007 0.00004 -0.00011 0.00006 0.00006 -0.00007 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-0.00254 -0.00301 -0.00030 -0.00036 -0.00036 -0.00023 -0.00029 -0.00029 -0.00031 -0.00036 -0.00037 0.00063 0.00072 0.00067 0.00064 0.00073 0.00068 0.00058 0.00066 0.00062 -0.00060 -0.00033 -0.00054 -0.00026 -0.00048 -0.00020 -0.00003 0.00042 -0.00006 0.00039 -0.00015 0.00030 -0.00012 -0.00010 -0.00018 -0.00012 -0.00010 -0.00018 -0.00004 -0.00002 -0.00011 -0.00073 -0.00070 -0.00077 -0.00079 -0.00076 -0.00083 -0.00073 -0.00070 -0.00077 0.00054 0.00050 0.00055 0.00052 0.00048 0.00053 0.00059 0.00055 0.00059 0.00033 0.00015 0.00005 -0.00013 0.00019 0.00018 0.00019 0.00046 0.00045 0.00046 0.00055 0.00065 0.00061 0.00005 0.00015 0.00011 -0.00021 -0.00014 -0.00024 -0.00024 -0.00017 -0.00027 -0.00029 -0.00023 -0.00032 0.00003 0.00021 0.00005 0.00023 0.00004 0.00022 -0.00009 0.00008 -0.00005 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00004 -0.00019 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00003 0.00002 0.00003 0.00001 0.00005 0.00002 0.00003 0.00003 -0.00004 0.00002 0.00004 0.00010 0.00002 0.00001 0.00001 0.00000 0.00006 0.00000 -0.00008 -0.00002 -0.00006 0.00014 0.00007 0.00042 0.00007 0.00004 -0.00004 -0.00013 0.00009 0.00004 0.00001 0.00000 0.00014 -0.00008 0.00005 -0.00006 -0.00005 0.00002 -0.00005 0.00007 -0.00021 0.00012 0.00005 -0.00005 -0.00001 0.00012 0.00001 0.00004 -0.00010 -0.00008 -0.00005 0.00013 0.00010 -0.00003 -0.00006 0.00004 -0.00006 0.00003 -0.00001 0.00010 -0.00010 0.00005 0.00004 -0.00013 0.00028 -0.00008 -0.00018 -0.00010 0.00005 0.00013 -0.00002 0.00001 -0.00007 -0.00004 0.00007 -0.00003 0.00003 -0.00006 0.00002 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00091 0.00088 0.00063 -0.00035 -0.00069 -0.00048 -0.00244 -0.00222 0.00048 0.00027 -0.00460 -0.00481 -0.00027 -0.00041 -0.00038 -0.00016 -0.00029 -0.00027 -0.00028 -0.00042 -0.00039 0.00045 0.00071 0.00064 0.00042 0.00069 0.00062 0.00034 0.00060 0.00053 -0.00040 -0.00033 -0.00031 -0.00024 -0.00020 -0.00014 -0.00061 0.00024 -0.00061 0.00024 -0.00075 0.00010 0.00002 0.00005 0.00010 0.00021 0.00024 0.00029 0.00015 0.00018 0.00023 -0.00045 -0.00049 -0.00047 -0.00061 -0.00065 -0.00063 -0.00062 -0.00066 -0.00063 0.00027 0.00021 0.00018 0.00023 0.00018 0.00014 0.00013 0.00008 0.00004 0.00016 0.00006 0.00010 0.00000 -0.00011 -0.00012 -0.00002 -0.00005 -0.00006 0.00004 0.00112 0.00155 0.00126 0.00016 0.00059 0.00030 -0.00023 -0.00018 -0.00020 -0.00051 -0.00046 -0.00048 -0.00040 -0.00035 -0.00037 0.00004 0.00014 0.00003 0.00013 -0.00006 0.00004 2.37585 2.62050 2.48148 2.67228 1.94273 2.64607 1.92112 1.92363 2.96168 3.02580 2.91969 2.90930 2.91965 2.08834 2.08111 2.94320 2.09008 2.08862 2.92739 2.08814 2.08606 2.08849 2.09347 2.57736 2.87474 2.87406 2.93077 2.09191 2.09270 2.86524 2.09385 2.09810 2.07709 2.08607 2.09131 2.09178 2.09877 2.07718 2.11984 2.08547 2.03010 2.16968 2.07671 1.80462 1.97891 1.94438 1.93109 1.89167 1.90948 1.83566 1.91592 1.94435 1.90546 1.96561 1.89595 1.86595 1.91002 1.93746 1.93030 1.95767 1.86290 1.79784 1.96380 1.90821 1.96684 1.94028 1.88622 1.82817 1.95812 1.91967 1.97055 1.91387 1.87359 2.14420 2.04676 2.09215 2.05562 2.22100 2.00649 1.89831 1.98913 1.89565 1.92856 1.89094 1.85852 1.92551 1.91763 1.91791 1.91891 1.92686 1.85587 2.17729 2.07231 2.03347 1.93525 1.95131 1.94948 1.87660 1.88567 1.86182 2.18018 2.14132 1.96162 -3.07517 0.02615 3.12944 -0.02635 0.09857 -3.05599 -3.00356 0.12507 0.02286 -3.10610 -2.99304 0.16118 0.49658 -1.55126 2.63113 2.58847 0.54063 -1.56016 -1.53160 2.70375 0.60295 -0.09256 -2.18374 2.04771 -2.21690 1.97510 -0.07664 1.97263 -0.11855 -2.17029 2.34716 -0.80814 -1.91780 1.21009 0.16514 -2.99016 0.19035 -2.93878 -1.78382 1.37023 2.39226 -0.73687 -0.71956 -2.84236 1.34489 1.33538 -0.78742 -2.88336 -2.84031 1.32008 -0.77586 -0.34171 -2.48535 1.71372 1.73637 -0.40726 -2.49138 -2.46931 1.67024 -0.41388 0.64959 2.78514 -1.40980 2.77032 -1.37731 0.71093 -1.39227 0.74328 2.83153 0.01906 -3.13963 -3.10848 0.01601 -2.88248 1.30672 -0.77819 0.24584 -1.84815 2.35012 -2.01849 0.14161 2.21012 1.10925 -3.01383 -0.94533 -0.84287 -2.96131 1.28570 -3.03862 1.12612 -0.91005 1.21469 -0.90375 -2.93992 0.33117 -2.79367 2.44885 -0.67599 -1.79211 1.36624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007326 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358776e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 3 11 16 33 16 34 35 6 7 10 11 8 17 18 9 19 20 9 21 22 23 24 14 15 12 13 25 26 14 27 28 29 30 31 32 1.2573 1.3867 1.3132 1.4141 1.028 1.4003 1.0166 1.0179 1.5672 1.6013 1.545 1.5395 1.545 1.1051 1.1013 1.5575 1.106 1.1052 1.5491 1.105 1.1039 1.1052 1.1078 1.3639 1.5212 1.5209 1.5509 1.107 1.1074 1.5162 1.108 1.1103 1.0991 1.1039 1.1066 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 2 2 16 16 16 34 6 6 6 7 7 10 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 5 5 14 2 2 5 11 11 11 13 13 25 12 12 12 14 14 27 10 10 13 10 10 10 30 30 31 1 1 3 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 11 16 33 33 34 35 35 7 10 11 10 11 11 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 14 15 15 5 12 12 13 25 26 25 26 26 14 27 28 27 28 28 13 29 29 30 31 32 31 32 32 3 4 4 120.2556 119.0148 121.4615 119.4803 116.3122 124.2897 118.9831 103.3947 113.3856 111.412 110.6382 108.3825 109.405 105.1755 109.766 111.4079 109.1717 112.6241 108.6327 106.9103 109.4386 111.0043 110.6097 112.1597 106.7334 103.0116 112.518 109.3257 112.6914 111.1674 108.0783 104.7512 112.1944 109.9818 112.8986 109.6587 107.3524 122.8513 117.274 119.87 117.7786 127.2486 114.969 108.7621 113.9666 108.6202 110.4823 108.3472 106.4954 110.3298 109.8689 109.881 109.9466 110.4003 106.3374 124.7515 118.7308 116.511 110.8799 111.8052 111.6955 107.5202 108.0389 106.6779 124.9168 122.687 112.3917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 3 3 2 2 33 33 34 34 35 35 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 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 5 5 15 15 5 5 5 14 14 14 2 2 2 5 5 5 11 11 11 25 25 25 26 26 26 12 12 27 27 28 2 2 2 2 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 11 11 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 16 33 5 12 1 4 1 4 1 3 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 14 15 14 15 14 15 2 12 2 12 2 12 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 13 29 13 29 30 31 32 30 31 32 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 10 29 10 29 10 -176.1425 1.4481 179.2674 -1.4899 5.6872 -175.0675 -171.952 7.2933 1.2826 -177.9821 -171.2249 9.5104 28.4677 -88.8573 150.7749 148.3175 30.9925 -89.3753 -87.738 154.9371 34.5692 -5.329 -125.1597 117.2881 -127.0436 113.1257 -4.4264 113.0041 -6.8266 -124.3787 134.5049 -46.2841 -109.8642 69.3468 9.4732 -171.3157 10.9415 -168.3934 -102.1703 78.4947 137.1094 -42.2256 -41.2289 -162.8577 77.051 76.4992 -45.1296 -165.2209 -162.7465 75.6248 -44.4665 -19.5529 -142.3717 98.2159 99.522 -23.2967 -142.7092 -141.4458 95.7354 -23.677 37.2033 159.5647 -80.7857 158.7146 -78.924 40.7256 -79.7789 42.5825 162.2322 1.083 -179.891 -178.1084 0.9177 -165.1474 74.876 -44.586 14.0882 -105.8883 134.6497 -115.7148 8.0253 126.5585 63.546 -172.7139 -54.1807 -48.2797 -169.6607 73.6767 -174.0712 64.5478 -52.1149 69.6199 -51.761 -168.4237 18.9721 -160.0734 140.307 -38.7386 -102.6771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 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4.039645 0.000000 6.846454 4.346952 5.503962 7.784109 2.248204 3.225441 1.105249 3.361763 2.223941 2.577231 3.326637 3.692232 4.209977 3.509282 2.901616 6.641060 3.391604 4.221078 1.774466 0.000000 4.999973 4.081081 5.286959 6.999851 3.455094 2.217149 3.434422 1.104985 2.222916 4.642584 4.287494 5.714989 6.449163 5.887113 4.777961 5.606188 2.462153 2.698328 4.082298 4.207082 0.000000 3.619841 2.630235 3.695821 5.413165 2.837614 2.175886 2.876369 1.103874 2.202996 4.336796 3.060962 4.467711 5.496307 5.341075 5.022272 4.050965 3.073268 2.460592 3.090388 3.929678 1.787892 0.000000 5.898522 4.411103 5.478625 7.360220 3.440164 3.404366 2.224321 2.225630 1.105179 4.664645 4.156757 5.108361 6.154329 5.769610 5.010819 6.118238 3.849275 4.288274 2.400557 2.832881 2.731834 2.491271 0.000000 6.661243 4.844983 6.140119 8.226378 3.107347 2.828907 2.198211 2.186672 1.107791 3.915110 4.370674 5.370129 6.008359 5.206239 3.752996 6.899955 2.742272 3.883654 3.045933 2.390809 2.455393 3.094746 1.782952 0.000000 4.953297 2.769305 2.600458 4.396284 3.555030 4.776998 4.160264 5.348803 5.398664 3.962784 2.214992 1.106976 2.198240 3.479352 5.475653 3.949669 5.634069 4.773080 3.627792 4.675708 6.417048 4.974928 5.782932 6.273583 0.000000 5.857508 3.259726 3.734254 5.835854 2.776160 4.276826 2.888162 4.757026 4.345320 3.058639 2.148223 1.107390 2.170924 2.823474 4.420172 5.107914 4.968279 4.675411 2.362127 3.128338 5.855876 4.662374 4.739293 5.084541 1.774217 0.000000 7.068373 4.509070 4.791927 6.667514 4.004990 5.406261 4.747415 6.411835 6.232286 3.357697 3.457225 2.191146 1.108005 2.161629 4.596721 6.168965 5.852208 5.544586 4.612965 4.730737 7.436057 6.456247 6.873822 6.768343 2.567287 2.452622 0.000000 5.894322 3.564386 3.800451 5.592670 3.615504 4.662582 4.843512 5.840722 6.097844 3.167992 2.857236 2.192987 1.110263 2.169104 4.495940 5.052856 5.173755 4.468890 4.865101 5.129968 6.779316 5.808951 6.846729 6.692075 2.489747 3.087103 1.775511 0.000000 7.727951 5.040897 5.847287 7.975745 3.545449 4.623917 4.476884 5.915488 5.757021 2.123553 3.916956 3.500314 2.234870 1.099146 2.673623 7.150607 4.593425 4.884435 4.912873 4.202471 6.741106 6.355512 6.664828 5.921161 4.379724 3.721195 2.478164 2.713803 0.000000 8.368543 5.756904 6.915826 9.189365 3.544857 4.148846 4.099667 5.302680 4.960068 2.174802 4.691566 4.858489 4.121174 2.612413 1.103902 8.105162 3.616671 4.732172 4.938158 3.560015 5.874021 6.093011 5.953981 4.690113 5.928896 4.837257 4.564537 4.694206 2.326445 0.000000 7.353027 5.064663 6.335969 8.521612 3.029239 2.939113 3.879588 4.197676 4.294484 2.188477 4.317106 5.012659 4.537184 3.152767 1.106640 7.318580 2.152094 3.406236 4.877386 3.743271 4.565939 5.059910 5.389084 4.011252 6.056195 5.224442 5.314162 4.876154 3.297554 1.782911 0.000000 7.704100 5.232016 6.538175 8.845082 2.809459 3.159828 2.876008 3.935296 3.382700 2.187321 4.276536 4.816753 4.646501 3.313114 1.106919 7.624481 2.573512 4.047558 3.890057 2.348762 4.429963 4.851831 4.359824 2.945889 5.918790 4.644983 5.264600 5.335141 3.576910 1.789034 1.775676 0.000000 3.264760 2.113715 1.028049 2.489534 4.127497 4.810595 4.896393 5.200944 5.710790 4.943802 2.597785 2.603387 3.634034 4.746074 6.418287 2.118322 5.824960 4.466798 4.409062 5.716846 6.134689 4.524545 6.017237 6.702229 1.924795 3.406230 4.263283 3.450974 5.718661 7.071524 6.734373 6.862161 0.000000 2.534265 4.454327 3.260579 1.016615 6.899281 6.906636 7.626702 6.919218 7.874139 7.959170 5.590731 6.061735 6.999739 7.974177 9.279816 2.063082 7.937272 6.233604 7.187363 8.636776 7.477446 5.952104 7.977943 8.896184 5.407879 6.816537 7.678444 6.559017 8.933358 10.079714 9.312057 9.677527 3.500695 0.000000 3.259340 3.938139 2.561271 1.017941 6.261421 6.635002 7.048002 6.889295 7.634287 7.112393 4.786504 4.865088 5.705167 6.877515 8.546514 2.145478 7.662780 6.053310 6.536266 7.942594 7.650247 6.030835 7.827131 8.660839 4.042575 5.650596 6.236015 5.248006 7.779480 9.216327 8.720085 9.030276 2.294163 1.752881 0.000000 0.7912886 0.3530490 0.2759123 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8381 LenP2D= 27822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.766968257115 -706.701525914655 0.065442342460 -707.048260623968 -0.346734709313 -707.024139295994 0.024121327974 -707.130953567286 -0.106814271292 -707.174694374485 -0.043740807198 -707.175118726888 -0.000424352404 -707.175715126312 -0.000596399424 -707.175722673223 -0.000007546911 -707.175869015831 -0.000146342608 -707.175867789871 0.000001225960 -707.175869626881 -0.000001837010 -707.175869621637 0.000000005244 -707.175869658458 -0.000000036821 -707.175869663379 -0.000000004920 -707.175869663466 -0.000000000088 -707.175869663460 0.000000000007 -707.175869663471 -0.000000000011 -707.175869663 18 7.042361019532e+02 -3.940475593398e+03 1.382606478584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00586549e-01 -1.83843191e+00 3.20887133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015726433 0.061882683 -0.011108935 -0.000774077 0.006801452 -0.011341141 0.009356477 0.009374611 0.010027956 -0.008549254 0.000862101 -0.005519385 0.009069583 -0.009067247 -0.003692783 0.002837117 0.003264877 -0.008040563 -0.005060534 0.002299406 0.009394023 0.010429017 0.008532517 -0.001442547 -0.003321587 0.009198480 0.003744780 -0.000807873 0.007532369 0.003288122 -0.007893986 -0.003321999 0.000098271 0.005535207 -0.000157964 0.005805660 0.006636679 -0.009900170 -0.000539452 0.005775776 -0.014669831 0.000809532 -0.011480316 0.005607001 -0.002512107 0.022439616 -0.063407348 0.011255692 -0.004109563 -0.000701133 0.001873269 0.000343078 -0.001390266 0.003362729 0.002168572 -0.001256242 -0.000297497 -0.002245131 -0.001133571 0.000665361 -0.001678865 0.003025182 -0.001954795 -0.001903923 -0.002868994 0.000175316 -0.000270536 0.001841697 0.001296651 -0.002733755 -0.000422244 -0.001181724 0.001583650 -0.001270025 0.000154623 -0.001277076 -0.000559913 -0.002534716 -0.000275560 0.000035743 0.000018431 0.002077361 -0.000516074 0.001369861 -0.008039753 -0.001751504 -0.002541695 -0.002996151 -0.003439843 0.001459348 -0.001861518 0.000509907 -0.004811000 -0.000287603 0.002674842 0.000463476 0.003832174 -0.000460418 -0.001267345 0.000498837 0.007368377 0.003388419 -0.001289651 -0.014516458 0.000134162 0.063407348 0.010411681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.190190896170 -707.190205464069 -0.000014567899 -707.190205473537 -0.000000009469 -707.190205507902 -0.000000034365 -707.190205515628 -0.000000007725 -707.190205517874 -0.000000002246 -707.190205517917 -0.000000000044 -707.190205517902 0.000000000015 -707.190205517937 -0.000000000034 -707.190205518 9 7.036562412432e+02 -3.924257278008e+03 1.374834087743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.720758 -14.050267 -14.026484 -14.016839 -10.024105 -9.936769 -9.914730 -9.914092 -9.908724 -9.905841 -9.891724 -9.888834 -9.886363 -9.880216 -9.872184 -9.867885 -0.960163 -0.908981 -0.829286 -0.786564 -0.741934 -0.731123 -0.690627 -0.645108 -0.627215 -0.618154 -0.575516 -0.565391 -0.536640 -0.513302 -0.504879 -0.495892 -0.472336 -0.444501 -0.440868 -0.418768 -0.415045 -0.396066 -0.389099 -0.378764 -0.374969 -0.365515 -0.349963 -0.344899 -0.339503 -0.330061 -0.327005 -0.314166 -0.303715 -0.295222 -0.283933 -0.278047 -0.275312 -0.269847 -0.261723 -0.222521 -0.215891 -0.203088 -0.199972 -0.192444 -0.035139 -0.011432 0.021957 0.024817 0.069577 0.078474 0.092491 0.098681 0.103932 0.104135 0.117303 0.123102 0.125607 0.131471 0.135701 0.143852 0.148328 0.152157 0.154904 0.164498 0.171957 0.175052 0.182596 0.187396 0.195919 0.196957 0.202336 0.209263 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85920 0.97645 0.84012 1.29930 1.02401 1.05809 0.45332 0.25023 0.36379 1.15987 0.83007 0.89865 0.77251 0.83609 1.08309 0.95772 -0.09770 0.22862 0.26026 1.15915 0.83119 0.82853 0.70513 0.91370 1.03398 1.15425 0.13989 0.23877 0.40569 1.15909 0.83139 0.82013 0.72229 0.95861 0.99948 1.19155 0.21569 0.22287 0.53100 1.17437 0.81377 0.72120 0.62405 0.84757 0.87707 0.85218 -0.08373 -0.06307 -0.02718 1.17430 0.81410 0.72465 0.67715 0.93691 0.83472 0.88605 0.21915 0.08401 0.16831 1.17436 0.81409 0.72474 0.66702 0.91106 0.85699 0.86600 0.23992 0.11762 0.16457 1.17430 0.81423 0.72572 0.62274 0.91692 0.88328 0.85699 0.18090 0.16422 0.12543 1.17433 0.81424 0.72577 0.61486 0.89951 0.85523 0.89192 0.17138 0.10469 0.17040 1.17448 0.81394 0.75503 0.38755 0.85559 0.91492 0.77381 -0.08331 -0.14554 0.15568 1.17440 0.81396 0.75782 0.41578 0.89062 0.85109 0.80589 -0.06208 0.14634 0.20261 1.17423 0.81416 0.71981 0.66745 0.91610 0.86778 0.89874 0.23828 0.09391 0.17543 1.17428 0.81423 0.72520 0.64182 0.88646 0.88586 0.89455 0.10197 0.13366 0.15049 1.17440 0.81408 0.74290 0.56386 0.86743 0.92547 0.80462 0.15534 0.13379 0.24192 1.17420 0.81427 0.72199 0.74470 0.88012 0.93135 0.91599 0.17367 0.27206 0.22412 1.17452 0.81456 0.79859 0.10366 0.84343 0.85029 0.79159 0.12781 0.07049 0.13559 0.51834 0.27352 0.51173 0.22621 0.51639 0.26383 0.51595 0.25962 0.51575 0.27076 0.51169 0.22645 0.51494 0.27109 0.51535 0.28298 0.51816 0.28584 0.50948 0.24415 0.51286 0.27298 0.51018 0.26810 0.51639 0.26729 0.51141 0.26112 0.50851 0.25723 0.50975 0.26214 0.49711 0.24432 0.48784 0.17056 0.49472 0.20783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257025 0.070819 -0.410276 -0.652103 0.263764 -0.519354 -0.536369 -0.464752 -0.422337 0.397853 0.003552 -0.565880 -0.408532 -0.423808 -0.852462 0.289481 0.208138 0.262061 0.219773 0.224429 0.213485 0.261860 0.213969 0.201671 0.196007 0.246368 0.214158 0.221721 0.216317 0.227474 0.234266 0.228109 0.258568 0.341603 0.297451 0.00000 9.60591379e-02 -2.00067361e+00 9.90609482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2442 -5.0852 2.5179 5.6797 -79.6508 -98.2578 -97.8396 -15.0199 7.4693 0.0472 12.2653 -6.3417 -5.9236 -15.0199 7.4693 0.0472 129.3879 -31.2826 -10.6493 -7.6760 -47.2734 8.4691 2.2236 -3.0522 3.4965 1.6064 -2650.9032 -1566.8406 -458.2384 -239.5958 37.1719 -153.8188 20.8278 -35.2710 12.8425 -863.2296 -683.4530 -342.3164 13.9085 19.3286 -51.7205 0 -707.1902055 3.471E-9 1.98E-5 9.1189488,-4.7149176,-4.4040313,-11.1669346,5.5532272,0.0350726 C01 [X(C12H19N3O1)] 0.0960591 -2.0006736 0.9906095 @ -0.000009735 -0.000049025 0.000006276 -0.000051991 0.000030484 -0.000015278 0.000029874 -0.000046861 0.000012820 -0.000027194 -0.000017647 -0.000044821 -0.000006637 -0.000021692 0.000001022 -0.000026179 0.000014736 -0.000014447 -0.000021765 -0.000005766 -0.000019936 0.000018670 -0.000017842 -0.000005123 0.000004422 -0.000005182 0.000005518 -0.000000557 0.000003394 0.000001242 0.000036653 0.000023368 0.000045125 -0.000014600 -0.000037831 -0.000033101 0.000041019 0.000002958 0.000039785 -0.000015995 -0.000001522 -0.000013081 -0.000013916 -0.000003253 0.000009788 0.000046906 0.000089275 0.000007330 0.000013155 -0.000003298 -0.000010917 0.000010046 -0.000004864 0.000004879 0.000021372 0.000019460 -0.000000057 0.000008523 -0.000005920 0.000004664 -0.000002274 0.000011275 -0.000010467 -0.000000104 0.000002242 -0.000004031 -0.000009102 0.000003792 0.000001931 -0.000001095 0.000010888 -0.000012362 0.000001343 0.000006475 0.000013076 -0.000004190 0.000011912 0.000007362 -0.000002968 -0.000006231 -0.000001922 -0.000005067 -0.000000890 0.000005857 -0.000007061 -0.000004063 0.000006396 -0.000001339 -0.000003063 0.000000049 -0.000006464 -0.000001780 -0.000004168 0.000003765 0.000002992 -0.000002953 -0.000005017 0.000000812 -0.000013472 -0.000005950 -0.000004668 -0.000000362 0.000003453 0.000007334 0.000033378 202.14789999999994 AuxInfo=1/0/N:15,8,9,13,14,12,6,7,10,11,16,5,4,2,3,1/E:(2,3)(7,8)/CRV:5.3,9.3,10.3,11.3,14.2,16.1/rA:35O1N2NNCCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s2s5;s11;s12;s10s13;s10;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000299076 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:15,8,9,13,14,12,6,7,10,11,16,5,4,2,3,1/E:(2,3)(7,8)/CRV:5.3,9.3,10.3,11.3,14.2,16.1/rA:35O1N2NNCCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s2s5;s11;s12;s10s13;s10;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28096.inp" -scrdir="/scratch/" chk=000299076-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299076 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000090 0.100641 0.029331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.565641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.5767089858 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,8,9,13,14,12,6,7,10,11,16,5,4,2,3,1/E:(2,3)(7,8)/CRV:5.3,9.3,10.3,11.3,14.2,16.1/rA:35O1N2NNCCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s2s5;s11;s12;s10s13;s10;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814362 0.000000 2.369733 1.386665 0.000000 2.333056 3.624890 2.338577 0.000000 5.061482 2.445197 3.741949 6.053949 0.000000 4.696078 2.751090 4.124745 6.213766 1.567235 0.000000 5.770684 3.385331 4.568989 6.810704 1.601284 2.486579 0.000000 4.563070 3.171389 4.431334 6.332107 2.472058 1.545026 2.460509 0.000000 5.713199 3.915977 5.148412 7.199841 2.537856 2.421682 1.557481 1.549098 0.000000 6.311299 3.613269 4.760201 7.059810 1.545000 2.601043 2.587493 3.809883 3.696077 0.000000 4.122681 1.313169 2.341416 4.679484 1.539532 2.566726 2.547378 3.244819 3.536552 2.517481 0.000000 5.155320 2.540692 2.932590 5.063980 2.580691 3.943800 3.254469 4.638453 4.590581 2.882895 1.520870 0.000000 6.152343 3.535942 3.979143 6.002967 3.066757 4.378475 4.052680 5.449181 5.441911 2.552715 2.497147 1.550923 0.000000 6.706744 3.974716 4.822635 7.016696 2.556031 3.760690 3.583761 4.992064 4.892407 1.363871 2.821126 2.517547 1.516171 0.000000 7.432028 4.897526 6.142894 8.425287 2.618241 3.067989 3.243589 4.210310 3.970938 1.521228 3.924373 4.385512 3.935917 2.498174 0.000000 1.257290 2.413412 1.414063 1.400283 4.853171 4.869760 5.623794 4.952168 5.898498 5.976541 3.618084 4.345420 5.349657 6.139268 7.264341 0.000000 5.699118 3.808860 5.175247 7.256071 2.202019 1.105099 2.964522 2.174804 2.779345 2.662323 3.478694 4.704733 4.869956 3.933014 2.540083 5.919137 0.000000 4.040378 2.447481 3.690317 5.593353 2.220136 1.101277 3.426620 2.215624 3.407700 3.114403 2.663188 4.093635 4.450637 4.027656 3.723014 4.267961 1.792131 0.000000 5.573932 3.278097 4.215710 6.357659 2.228483 3.268594 1.106003 3.051269 2.204922 3.268414 2.494534 2.916447 4.037866 3.959618 4.178494 5.290630 3.943800 4.039645 0.000000 6.846455 4.346951 5.503963 7.784110 2.248204 3.225442 1.105249 3.361764 2.223941 2.577231 3.326638 3.692232 4.209977 3.509282 2.901616 6.641060 3.391604 4.221078 1.774466 0.000000 4.999974 4.081081 5.286959 6.999851 3.455094 2.217149 3.434422 1.104985 2.222916 4.642584 4.287494 5.714990 6.449163 5.887113 4.777961 5.606188 2.462154 2.698328 4.082298 4.207082 0.000000 3.619842 2.630234 3.695821 5.413166 2.837614 2.175886 2.876369 1.103874 2.202996 4.336795 3.060961 4.467711 5.496307 5.341075 5.022271 4.050964 3.073268 2.460591 3.090389 3.929679 1.787892 0.000000 5.898523 4.411103 5.478625 7.360220 3.440163 3.404366 2.224321 2.225630 1.105178 4.664644 4.156756 5.108360 6.154329 5.769610 5.010818 6.118238 3.849275 4.288273 2.400557 2.832881 2.731834 2.491271 0.000000 6.661244 4.844982 6.140119 8.226378 3.107347 2.828907 2.198211 2.186672 1.107791 3.915110 4.370673 5.370128 6.008359 5.206239 3.752996 6.899954 2.742272 3.883653 3.045932 2.390809 2.455392 3.094746 1.782952 0.000000 4.953297 2.769305 2.600459 4.396285 3.555030 4.776998 4.160264 5.348804 5.398664 3.962784 2.214992 1.106976 2.198240 3.479352 5.475653 3.949670 5.634069 4.773080 3.627792 4.675708 6.417049 4.974928 5.782932 6.273583 0.000000 5.857508 3.259726 3.734254 5.835854 2.776161 4.276826 2.888162 4.757027 4.345320 3.058639 2.148224 1.107390 2.170924 2.823475 4.420172 5.107914 4.968279 4.675411 2.362127 3.128339 5.855876 4.662374 4.739292 5.084541 1.774217 0.000000 7.068373 4.509070 4.791927 6.667514 4.004990 5.406261 4.747415 6.411834 6.232286 3.357696 3.457225 2.191146 1.108005 2.161629 4.596721 6.168965 5.852208 5.544585 4.612964 4.730737 7.436057 6.456246 6.873821 6.768342 2.567287 2.452622 0.000000 5.894322 3.564387 3.800451 5.592670 3.615505 4.662583 4.843513 5.840723 6.097845 3.167992 2.857236 2.192987 1.110263 2.169104 4.495941 5.052857 5.173756 4.468890 4.865102 5.129969 6.779316 5.808951 6.846730 6.692076 2.489747 3.087103 1.775512 0.000000 7.727951 5.040897 5.847287 7.975744 3.545449 4.623917 4.476884 5.915488 5.757022 2.123553 3.916956 3.500314 2.234870 1.099146 2.673623 7.150607 4.593425 4.884434 4.912873 4.202471 6.741106 6.355512 6.664828 5.921161 4.379724 3.721195 2.478163 2.713803 0.000000 8.368543 5.756904 6.915827 9.189365 3.544857 4.148845 4.099667 5.302680 4.960068 2.174802 4.691566 4.858489 4.121174 2.612414 1.103902 8.105162 3.616671 4.732172 4.938158 3.560015 5.874021 6.093010 5.953981 4.690113 5.928896 4.837258 4.564537 4.694207 2.326445 0.000000 7.353027 5.064662 6.335968 8.521613 3.029239 2.939112 3.879588 4.197676 4.294484 2.188477 4.317106 5.012659 4.537184 3.152767 1.106640 7.318580 2.152093 3.406236 4.877385 3.743271 4.565939 5.059909 5.389084 4.011251 6.056195 5.224442 5.314161 4.876154 3.297554 1.782911 0.000000 7.704100 5.232016 6.538175 8.845083 2.809459 3.159828 2.876008 3.935296 3.382701 2.187322 4.276536 4.816754 4.646501 3.313114 1.106919 7.624481 2.573512 4.047558 3.890057 2.348762 4.429963 4.851831 4.359824 2.945889 5.918790 4.644983 5.264600 5.335142 3.576911 1.789034 1.775677 0.000000 3.264760 2.113716 1.028049 2.489534 4.127498 4.810596 4.896394 5.200944 5.710791 4.943802 2.597785 2.603387 3.634034 4.746074 6.418287 2.118322 5.824960 4.466798 4.409062 5.716846 6.134689 4.524545 6.017237 6.702229 1.924795 3.406230 4.263283 3.450974 5.718661 7.071524 6.734373 6.862161 0.000000 2.534264 4.454327 3.260578 1.016616 6.899282 6.906636 7.626703 6.919217 7.874140 7.959170 5.590731 6.061735 6.999739 7.974177 9.279816 2.063082 7.937272 6.233604 7.187364 8.636776 7.477446 5.952103 7.977943 8.896183 5.407879 6.816537 7.678444 6.559017 8.933358 10.079714 9.312056 9.677527 3.500695 0.000000 3.259339 3.938140 2.561271 1.017940 6.261421 6.635002 7.048003 6.889295 7.634287 7.112393 4.786504 4.865089 5.705167 6.877515 8.546514 2.145478 7.662780 6.053310 6.536266 7.942595 7.650247 6.030835 7.827130 8.660839 4.042576 5.650596 6.236016 5.248006 7.779480 9.216328 8.720085 9.030277 2.294163 1.752881 0.000000 C12H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,8,9,13,14,12,6,7,10,11,16,5,4,2,3,1/E:(2,3)(7,8)/CRV:5.3,9.3,10.3,11.3,14.2,16.1/rA:35O1N2NNCCCCCC3C3CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s6;s7s8;s5;s2s5;s11;s12;s10s13;s10;s1s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7912885 0.3530490 0.2759123 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= 9045 NPrTT= 45543 LenC2= 8381 LenP2D= 27822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.791827335096 -706.653707268521 0.138120066575 -707.043111790997 -0.389404522476 -707.064284541358 -0.021172750361 -707.153572749487 -0.089288208129 -707.187819676782 -0.034246927295 -707.189897021912 -0.002077345129 -707.190046880583 -0.000149858671 -707.190079089544 -0.000032208960 -707.190197084492 -0.000117994948 -707.190196969690 0.000000114801 -707.190197350440 -0.000000380750 -707.190197624689 -0.000000274248 -707.190197656593 -0.000000031904 -707.190197659110 -0.000000002517 -707.190197659368 -0.000000000258 -707.190197659413 -0.000000000046 -707.190197659400 0.000000000013 -707.190197659 18 7.036562805693e+02 -3.924257232666e+03 1.374834045452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024984. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.66D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 9.81D+01 2.38D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.48D-01 4.74D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.23D-04 1.24D-03. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.05D-08 1.17D-05. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 9.53D-13 6.94D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 4.43D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.190 -0.052 165.200 0.326 7.417 108.664 306.053 4.307 300.933 10.346 28.221 186.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2298.800S 2018-04-20T12:26:22.000+02:00 -18.72075 -14.05026 -14.02650 -14.01684 -10.02410 -9.93678 -9.91474 -9.91409 -9.90873 -9.90584 -9.89172 -9.88883 -9.88637 -9.88021 -9.87218 -9.86788 -0.96016 -0.90898 -0.82928 -0.78657 -0.74193 -0.73112 -0.69063 -0.64511 -0.62721 -0.61815 -0.57552 -0.56539 -0.53664 -0.51330 -0.50488 -0.49589 -0.47234 -0.44450 -0.44087 -0.41877 -0.41505 -0.39607 -0.38910 -0.37876 -0.37497 -0.36551 -0.34996 -0.34490 -0.33950 -0.33006 -0.32700 -0.31417 -0.30371 -0.29522 -0.28393 -0.27805 -0.27532 -0.26985 -0.26172 -0.22252 -0.21590 -0.20308 -0.19997 -0.19245 -0.03514 -0.01143 0.02196 0.02482 0.06958 0.07847 0.09249 0.09868 0.10393 0.10414 0.11731 0.12310 0.12561 0.13148 0.13570 0.14386 0.14833 0.15216 0.15490 0.16450 0.17195 0.17505 0.18261 0.18740 0.19592 0.19696 0.20234 0.20926 0.21916 0.22904 0.23421 0.23877 0.24769 0.25513 0.26771 0.27206 0.28037 0.28805 0.29067 0.29355 0.31003 0.31249 0.32305 0.32937 0.34419 0.34914 0.35473 0.35988 0.36818 0.38391 0.38845 0.39008 0.39901 0.41604 0.42056 0.42715 0.43951 0.45098 0.45247 0.46352 0.46999 0.48034 0.48628 0.48821 0.49898 0.50770 0.53248 0.53561 0.54456 0.54739 0.56667 0.57976 0.59105 0.59843 0.61407 0.62331 0.63971 0.67448 0.70420 0.71520 0.74439 0.77746 0.79994 0.80117 0.82902 0.84493 0.86849 0.88671 0.89772 0.91661 0.93802 0.94218 0.96249 0.97827 0.98851 0.99427 1.01693 1.03147 1.04475 1.06818 1.08008 1.09204 1.10972 1.11856 1.13187 1.14231 1.16739 1.18884 1.21206 1.22592 1.23028 1.25238 1.29152 1.31919 1.34988 1.35635 1.38050 1.42719 1.47088 1.51696 1.55402 1.66703 22.35735 22.40151 22.54729 22.57394 22.60835 22.63373 22.65175 22.66108 22.68179 22.70860 22.74443 22.75739 31.43825 31.44837 31.55290 41.55247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257076 0.070843 -0.410259 -0.652090 0.263659 -0.519386 -0.536178 -0.464853 -0.422089 0.397920 0.003377 -0.566127 -0.408399 -0.423726 -0.852470 0.289600 0.208158 0.262082 0.219712 0.224355 0.213474 0.261864 0.213915 0.201588 0.196034 0.246430 0.214160 0.221713 0.216301 0.227476 0.234271 0.228105 0.258578 0.341597 0.297441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N C C C C C C C C C C C C -0.257076 0.070843 -0.151682 -0.013053 0.263659 -0.049146 -0.092111 0.010485 -0.006585 0.397920 0.003377 -0.123664 0.027475 -0.207425 -0.162618 0.289600 0.00000 1.26010759e-01 2.04274908e+00 8.97236161e-01 1.93189976e+02 -5.16514672e-02 1.65200024e+02 3.26107747e-01 7.41735994e+00 1.08663584e+02 -5.2362 -0.0001 0.0005 0.0007 3.1768 8.8429 29.4726 37.8691 53.9984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2444 37.8419 53.6609 85.9453 93.9946 136.3192 190.0648 199.6244 213.4593 231.2425 261.6031 263.0142 277.1104 290.8459 319.4147 369.4073 380.9198 432.7781 466.3312 479.8706 507.5367 531.3444 541.8554 555.1754 596.9817 603.2556 628.0165 676.6087 709.2038 710.9406 789.9084 798.7800 826.2295 840.7098 853.5976 904.4305 909.4926 921.1108 941.8623 958.8300 996.1088 1010.7421 1014.8450 1039.5091 1043.1204 1054.1761 1057.8834 1079.3952 1087.3442 1097.0784 1135.4195 1150.9127 1165.1940 1194.4239 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