Gaussian 09 GINC-KIMIK2033 CBGUSER 000029143 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 299.11196099999984 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1852.inp" -scrdir="/scratch/" chk=000029143.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029143 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 2 3 10 11 30 8 9 8 9 16 17 12 14 13 15 16 22 17 23 18 24 19 25 20 21 20 26 21 27 28 29 1.6318 1.5138 1.7661 1.7758 0.981 1.2543 1.2541 1.2542 1.2543 1.4198 1.4198 1.3948 1.3949 1.39 1.3899 1.395 1.0871 1.3949 1.086 1.3947 1.0855 1.3948 1.0855 1.3949 1.3949 1.3949 1.0861 1.3948 1.0861 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 1 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 18 11 11 19 8 8 12 9 9 13 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 10 11 10 11 11 30 6 16 16 7 17 17 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 12 20 20 13 21 21 20 26 26 21 27 27 18 28 28 19 29 29 109.0174 104.7779 104.4303 114.7502 114.3697 108.5622 118.6075 122.5353 118.7349 118.7298 122.5245 118.7407 118.7348 119.9748 120.0234 120.0017 119.6214 119.6829 120.6957 119.9954 118.3513 121.6531 119.6501 118.962 121.3867 120.0001 121.1744 118.8244 119.6556 120.9535 119.3908 119.9907 120.0065 120.0027 119.9969 120.0038 119.9992 120.0063 119.9798 120.0138 120.0026 119.9712 120.0261 119.9937 122.0591 117.9472 119.9967 122.0593 117.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 11 2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 8 8 12 12 9 9 13 13 14 14 26 26 15 15 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 30 30 30 12 14 12 14 12 14 13 15 13 15 13 15 12 20 12 20 13 21 13 21 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 8 20 8 20 9 21 9 21 20 26 20 26 21 27 21 27 18 28 18 28 19 29 19 29 16 28 16 28 17 29 17 29 -60.906 175.802 61.7334 158.8821 -21.1267 39.3636 -140.6452 -89.9898 90.0014 51.3554 -128.6406 170.4296 -9.5663 -60.0057 119.9983 -179.9228 0.001 0.0325 179.9562 -179.9266 -0.0043 0.0414 179.9636 179.9998 0.1475 0.0086 -179.8437 179.9982 -0.3744 -0.0106 179.6168 -179.9948 -0.3753 0.0012 179.6206 179.9895 -0.1329 -0.0064 179.8712 179.9233 -0.0004 -0.2293 179.8469 179.9279 0.0056 0.3179 -179.6043 0.0043 179.9063 -179.6317 0.2702 0.0048 179.968 -179.8747 0.0885 -179.9295 0.0812 -0.0058 -179.9951 -179.9294 0.0693 -0.0072 179.9916 0.0038 179.9936 -179.8981 0.0916 0.0019 -179.9969 -179.9613 0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9434 LenP2D= 30130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00811 0.01428 0.01430 0.01924 0.01942 0.01950 0.01963 0.02035 0.02150 0.02155 0.02155 0.02157 0.02157 0.02157 0.02158 0.02162 0.02167 0.02178 0.02185 0.02195 0.02221 0.02455 0.07764 0.09843 0.09988 0.10542 0.10890 0.12615 0.15293 0.15941 0.15982 0.15999 0.16000 0.16002 0.16029 0.16060 0.18302 0.19009 0.21903 0.22034 0.22062 0.23317 0.23519 0.23893 0.24904 0.24980 0.24999 0.25002 0.25022 0.25110 0.25195 0.25321 0.26727 0.28934 0.32079 0.35147 0.35161 0.35197 0.35267 0.35271 0.35317 0.35412 0.35618 0.41384 0.42382 0.42462 0.42525 0.42691 0.42932 0.46276 0.46482 0.46493 0.46520 0.46706 0.46740 0.47286 0.49710 0.51392 0.67718 0.76494 0.81687 0.81697 0.81747 RFO step: Lambda=-9.90657130D-08. 1 2 3 0.00261917 0.00000229 0.00000000 0.00000112 0.00000021 0.00000021 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 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 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 3.30306 3.02476 3.51028 3.53245 1.87182 2.43796 2.43664 2.43622 2.43863 2.81408 2.81321 2.66431 2.67395 2.66345 2.67499 2.66334 2.06872 2.66423 2.06697 2.67111 2.06765 2.67165 2.07105 2.66670 2.66806 2.66528 2.06759 2.66486 2.06770 2.06592 2.06600 2.07254 1.70405 1.80607 2.00371 1.93657 1.91978 1.99857 2.17084 2.05498 2.05736 2.16978 2.05701 2.05639 2.04412 2.12568 2.11330 2.12137 2.05056 2.11122 2.05786 2.12684 2.09827 2.05853 2.13858 2.08594 2.08777 2.09239 2.10250 2.09049 2.07682 2.11577 2.07191 2.07452 2.13676 2.06979 2.07627 2.13712 2.10130 2.09100 2.09089 2.09974 2.09258 2.09086 2.06927 2.08354 2.13035 2.06923 2.08437 2.12958 -0.73267 -2.89341 1.42170 2.67319 -0.45461 0.46323 -2.66457 -1.73548 1.41990 0.64776 -2.48536 2.88912 -0.24400 -1.15780 1.99226 -3.12809 0.01293 0.01642 -3.12575 -3.14157 -0.00160 0.00123 3.14119 3.14038 -0.02301 -0.01490 3.10490 3.13885 0.03164 0.01160 -3.09562 -3.14005 -0.01581 -0.00722 3.11702 3.13865 0.01288 0.00548 -3.12029 -3.13590 0.00629 0.02712 -3.11388 -3.14088 0.00240 0.01752 -3.12239 0.00076 -3.13742 3.10778 -0.03040 0.00131 -3.13982 3.12671 -0.01441 -3.13540 -0.00088 0.00560 3.14012 -3.13575 0.00161 0.00415 3.14151 -0.00912 3.13974 3.12907 -0.00526 -0.00597 3.13997 3.13516 -0.00209 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00004 0.00007 0.00007 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00012 0.00012 0.00020 -0.00001 -0.00017 -0.00017 -0.00018 -0.00016 0.00006 0.00006 0.00000 -0.00011 -0.00009 -0.00002 -0.00001 -0.00005 0.00007 -0.00002 0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00006 0.00023 -0.00010 -0.00022 0.00000 0.00019 -0.00015 0.00003 0.00001 -0.00004 0.00008 0.00001 -0.00008 0.00002 -0.00024 0.00022 0.00000 -0.00019 0.00019 -0.00019 0.00004 0.00014 -0.00014 0.00001 0.00014 -0.00007 0.00001 0.00008 -0.00009 0.00000 0.00008 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00008 0.00000 0.00008 -0.00005 0.00000 0.00006 0.00009 0.00000 -0.00009 0.00007 0.00000 -0.00007 -0.00045 -0.00031 -0.00056 0.00154 0.00152 0.00158 0.00156 0.00158 0.00156 -0.00078 -0.00075 -0.00092 -0.00089 -0.00106 -0.00103 -0.00011 -0.00010 -0.00011 -0.00011 0.00008 0.00010 -0.00011 -0.00009 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00030 -0.00002 -0.00032 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00006 0.00000 0.00009 0.00000 0.00000 0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00005 0.00026 0.00025 0.00000 0.00001 -0.00009 -0.00008 -0.00007 -0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00008 0.00002 0.00009 0.00003 0.00001 -0.00005 0.00000 -0.00006 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 0.00017 0.00018 0.00002 0.00005 0.00003 0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00013 -0.00006 0.00011 0.00008 -0.00007 0.00013 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 0.00007 0.00009 0.00002 -0.00011 -0.00015 0.00019 -0.00004 0.00007 0.00000 -0.00008 0.00005 -0.00007 0.00003 0.00003 -0.00007 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00007 0.00002 0.00004 -0.00005 -0.00006 -0.00002 0.00008 0.00000 0.00003 -0.00003 0.00032 0.00026 0.00040 0.00137 0.00155 0.00137 0.00154 0.00124 0.00141 -0.00152 -0.00137 -0.00147 -0.00133 -0.00133 -0.00119 0.00001 -0.00006 -0.00003 -0.00010 -0.00021 -0.00020 0.00000 0.00001 0.00030 0.00003 0.00013 -0.00014 -0.00043 -0.00017 -0.00025 0.00001 0.00012 0.00025 -0.00003 0.00010 -0.00013 0.00005 0.00001 0.00019 -0.00011 -0.00004 0.00015 0.00023 -0.00001 -0.00002 -0.00014 -0.00015 0.00028 0.00025 0.00001 -0.00002 0.00006 0.00006 -0.00013 -0.00013 0.00014 0.00000 0.00007 -0.00007 0.00008 -0.00008 0.00009 -0.00007 -0.00019 -0.00005 -0.00016 -0.00001 -0.00011 0.00006 -0.00011 0.00006 -0.00036 0.00014 0.00011 0.00018 -0.00001 -0.00014 -0.00015 -0.00014 -0.00013 0.00023 0.00024 0.00002 -0.00006 -0.00007 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00004 -0.00009 -0.00003 -0.00001 0.00005 0.00000 0.00001 0.00001 -0.00003 0.00011 -0.00015 -0.00012 0.00008 0.00012 -0.00002 0.00010 -0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00011 -0.00023 0.00011 -0.00015 0.00000 0.00015 -0.00011 0.00004 0.00007 -0.00010 -0.00007 0.00017 -0.00004 -0.00006 0.00011 -0.00009 0.00003 0.00006 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00003 -0.00010 -0.00013 -0.00004 -0.00016 0.00292 0.00307 0.00294 0.00309 0.00282 0.00297 -0.00229 -0.00213 -0.00238 -0.00222 -0.00238 -0.00222 -0.00010 -0.00016 -0.00014 -0.00020 -0.00014 -0.00010 -0.00011 -0.00008 0.00033 0.00004 0.00017 -0.00011 -0.00043 -0.00047 -0.00027 -0.00031 0.00014 0.00027 -0.00004 0.00009 -0.00015 0.00012 0.00001 0.00028 -0.00011 -0.00004 0.00017 0.00023 0.00002 -0.00001 -0.00010 -0.00013 0.00024 0.00020 0.00028 0.00023 0.00005 0.00007 -0.00022 -0.00021 0.00008 0.00000 0.00001 -0.00007 0.00004 -0.00006 0.00007 -0.00003 -0.00011 -0.00003 -0.00007 0.00002 -0.00009 0.00001 -0.00011 -0.00001 3.30271 3.02491 3.51040 3.53262 1.87181 2.43782 2.43649 2.43608 2.43850 2.81431 2.81345 2.66433 2.67389 2.66339 2.67502 2.66331 2.06869 2.66427 2.06696 2.67118 2.06764 2.67163 2.07103 2.66666 2.66797 2.66525 2.06759 2.66491 2.06770 2.06593 2.06601 2.07251 1.70416 1.80592 2.00359 1.93665 1.91990 1.99856 2.17094 2.05494 2.05730 2.16981 2.05700 2.05638 2.04424 2.12545 2.11341 2.12122 2.05056 2.11137 2.05775 2.12689 2.09834 2.05844 2.13851 2.08611 2.08773 2.09233 2.10261 2.09040 2.07684 2.11583 2.07189 2.07447 2.13682 2.06981 2.07625 2.13713 2.10125 2.09103 2.09090 2.09971 2.09261 2.09087 2.06930 2.08352 2.13034 2.06930 2.08440 2.12948 -0.73280 -2.89345 1.42153 2.67611 -0.45154 0.46618 -2.66147 -1.73266 1.42287 0.64547 -2.48748 2.88674 -0.24622 -1.16019 1.99004 -3.12819 0.01277 0.01628 -3.12595 3.14148 -0.00170 0.00112 3.14111 3.14071 -0.02296 -0.01473 3.10479 3.13842 0.03117 0.01132 -3.09593 -3.13992 -0.01554 -0.00726 3.11712 3.13849 0.01300 0.00549 -3.12001 -3.13600 0.00625 0.02729 -3.11365 -3.14085 0.00239 0.01742 -3.12251 0.00100 -3.13722 3.10805 -0.03017 0.00136 -3.13975 3.12649 -0.01462 -3.13533 -0.00088 0.00561 3.14005 -3.13571 0.00155 0.00422 3.14148 -0.00923 3.13972 3.12900 -0.00524 -0.00607 3.13998 3.13505 -0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.008203 0.002619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370969e-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 1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 2 3 10 11 30 8 9 8 9 16 17 12 14 13 15 16 22 17 23 18 24 19 25 20 21 20 26 21 27 28 29 1.7479 1.6006 1.8576 1.8693 0.9905 1.2901 1.2894 1.2892 1.2905 1.4891 1.4887 1.4099 1.415 1.4094 1.4155 1.4094 1.0947 1.4099 1.0938 1.4135 1.0942 1.4138 1.096 1.4112 1.4119 1.4104 1.0941 1.4102 1.0942 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 2 2 2 3 3 10 1 4 4 6 5 5 7 1 1 12 1 1 13 10 10 16 11 11 17 10 10 18 11 11 19 8 8 12 9 9 13 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 10 11 10 11 11 30 6 16 16 7 17 17 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 12 20 20 13 21 21 20 26 26 21 27 27 18 28 28 19 29 29 118.7476 97.6352 103.4804 114.8042 110.9572 109.9955 114.5098 124.3801 117.7416 117.8781 124.3192 117.8583 117.8225 117.1197 121.7925 121.083 121.5456 117.4883 120.9642 117.9069 121.8592 120.2221 117.9453 122.5316 119.5157 119.6206 119.8853 120.4644 119.7761 118.9928 121.2248 118.7117 118.861 122.4273 118.5904 118.9614 122.4482 120.3954 119.8054 119.7989 120.3065 119.896 119.7975 118.5605 119.3781 122.06 118.5579 119.4258 122.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 11 2 2 3 3 11 11 2 2 3 3 10 10 4 4 6 6 5 5 7 7 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 8 8 12 12 9 9 13 13 14 14 26 26 15 15 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 30 30 30 12 14 12 14 12 14 13 15 13 15 13 15 12 20 12 20 13 21 13 21 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 8 20 8 20 9 21 9 21 20 26 20 26 21 27 21 27 18 28 18 28 19 29 19 29 16 28 16 28 17 29 17 -41.979 -165.7802 81.4572 153.1626 -26.0471 26.5413 -152.6684 -99.436 81.3543 37.1142 -142.4004 165.5345 -13.9801 -66.3373 114.1481 -179.2265 0.7408 0.9406 -179.092 180.0016 -0.0915 0.0702 179.9771 179.9305 -1.3183 -0.8538 177.8974 179.8431 1.8127 0.6644 -177.366 -179.9117 -0.9057 -0.4139 178.5921 179.8313 0.7381 0.3137 -178.7795 -179.6736 0.3603 1.5539 -178.4122 -179.9589 0.1376 1.004 -178.8995 0.0437 -179.7609 178.0625 -1.7421 0.075 -179.8984 179.1475 -0.8259 -179.6454 -0.0504 0.3207 179.9157 -179.6654 0.0921 0.2377 179.9953 -0.5223 179.894 179.2823 -0.3014 -0.3422 179.9068 179.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.11196099999984 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631801 0.000000 1.513787 2.562066 0.000000 6.300995 7.369326 6.651372 0.000000 6.300793 6.505990 7.471376 9.889985 0.000000 5.258774 6.626293 5.238619 2.199626 9.361267 0.000000 5.258870 5.154423 6.662201 8.787074 2.199436 8.568875 0.000000 5.177507 6.359901 5.449801 1.254299 9.122783 1.254183 8.093906 0.000000 5.177421 5.325830 6.436966 8.956033 1.254141 8.465097 1.254254 8.164839 0.000000 1.766099 2.692968 2.765727 4.718052 6.733153 4.116195 5.413560 3.713953 5.566142 0.000000 1.775765 2.694501 2.768259 7.031794 4.709638 5.936423 4.111390 5.926849 3.706682 2.875614 0.000000 2.743374 3.974409 3.220430 3.567341 7.468925 2.722113 6.362597 2.437578 6.396143 1.394810 3.669237 0.000000 2.743258 3.131487 4.022396 7.399308 3.567242 6.647696 2.722353 6.432186 2.437613 3.375070 1.390004 4.315146 0.000000 2.744117 2.947731 3.938608 4.936663 6.759520 4.936350 5.078448 4.209496 5.541352 1.394911 3.670070 2.415991 3.683679 0.000000 2.744023 3.818327 3.100899 7.615442 4.936585 6.202820 4.936480 6.452408 4.209462 3.929500 1.389913 4.383022 2.415872 4.926666 0.000000 4.042856 5.077128 4.577864 2.302492 8.160450 2.302334 6.938630 1.419813 7.110998 2.415952 4.884564 1.394954 5.294312 2.789684 5.640347 0.000000 4.042712 4.444892 5.171280 8.291256 2.302445 7.516310 2.302469 7.365551 1.419832 4.666556 2.407525 5.442950 1.394888 4.957128 2.789630 6.346111 0.000000 4.043211 4.320785 5.108486 4.116686 7.516546 4.717878 5.783796 3.714073 6.353075 2.415914 4.885057 2.789728 4.793517 1.394744 6.072310 2.415925 5.934603 0.000000 4.043178 4.952755 4.491922 8.484738 4.116623 7.125898 4.717991 7.383247 3.714029 5.081975 2.407444 5.496921 2.789660 5.939325 1.394807 6.637557 2.415906 7.008194 0.000000 4.555867 5.216730 5.368431 2.722559 8.182356 3.567268 6.680592 2.437721 7.091740 2.789768 5.390729 2.416114 5.496290 2.415948 6.375378 1.394896 6.562850 1.394863 7.314887 0.000000 4.555729 5.207597 5.361061 8.795836 2.722572 7.732336 3.567377 7.798848 2.437715 5.384704 2.779964 5.951824 2.416025 5.952058 2.415891 6.948942 1.394908 6.949037 1.394787 7.397390 0.000000 2.851614 4.318858 2.879403 3.938870 7.708087 2.447525 6.867917 2.692388 6.712666 2.137117 3.662612 1.087065 4.572515 3.389725 4.039978 2.172361 5.603638 3.876466 5.178250 3.412079 5.861266 0.000000 2.855947 2.851686 4.315206 7.218947 3.933821 6.757797 2.442813 6.349950 2.687442 3.138821 2.138581 4.262950 1.086025 3.037543 3.390485 5.086152 2.168664 4.113666 3.875443 5.024378 3.409316 4.759670 0.000000 2.903251 2.521808 4.216781 5.995473 6.464988 6.003303 4.613680 5.294786 5.216804 2.166019 3.708976 3.407385 3.496527 1.085483 5.071020 3.874990 4.769476 2.140897 6.019736 3.391525 5.895290 4.292603 2.645221 0.000000 2.893025 4.105981 2.686795 7.622428 5.997515 5.976912 6.001617 6.403311 5.294898 4.154507 2.159200 4.408401 3.403579 5.334743 1.085486 5.727923 3.875071 6.467810 2.147054 6.633947 3.395401 3.835834 4.288855 5.584027 0.000000 4.897912 4.898614 6.035671 4.775219 7.807910 5.678964 5.908303 4.589436 6.658758 3.400038 5.666982 3.875839 5.373365 2.153805 6.924547 3.400289 6.449152 1.086112 7.788969 2.154273 7.582239 4.962546 4.542642 2.460835 7.399681 0.000000 4.897769 5.871110 5.093024 9.105003 4.775312 7.585601 5.679130 7.989177 4.589478 5.970853 3.392355 6.239646 3.875755 6.923258 2.153756 7.382291 3.400335 7.968337 1.086095 8.171905 2.154321 5.771991 4.961515 7.056364 2.470105 8.789252 0.000000 5.642289 6.251758 6.431073 2.455805 8.911554 3.945751 7.387233 2.699568 7.865023 3.876247 6.431745 3.414583 6.454973 3.386688 7.399526 2.176436 7.449324 2.132681 8.281257 1.086983 8.303621 4.333083 5.941803 4.265912 7.666970 2.447649 9.124569 0.000000 5.642231 6.257652 6.408849 9.619405 2.455863 8.572756 3.945845 8.664287 2.699575 6.431317 3.866522 6.943913 3.414576 6.955767 3.386707 7.880214 2.176516 7.890565 2.132641 8.313880 1.087063 6.831206 4.329777 6.883315 4.271485 8.480412 2.447751 9.172959 0.000000 2.271118 0.980970 2.885157 8.308612 6.539365 7.452777 5.348135 7.266650 5.432556 3.619934 2.961157 4.853561 3.394739 3.909340 3.887616 6.015799 4.549712 5.283382 4.928318 6.194258 5.204032 5.077076 3.256908 3.391070 4.150823 5.815362 5.785047 7.230835 6.204669 0.000000 0.4275889 0.1613214 0.1508814 -18.80529 -18.73272 -14.23629 -14.23028 -9.99998 -9.99521 -9.96829 -9.96391 -9.96312 -9.96045 -9.96004 -9.95936 -9.95881 -9.95837 -9.95607 -9.95218 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0.52120 0.85880 0.90203 0.86649 0.02289 0.14297 0.12110 1.17438 0.81409 0.75809 0.51507 0.86125 0.89769 0.86757 0.04794 0.05418 0.17135 1.17437 0.81399 0.75913 0.56504 0.88670 0.89152 0.84601 0.17113 0.13950 0.12413 1.17437 0.81399 0.75903 0.56314 0.88847 0.88812 0.84825 0.18254 0.10222 0.15186 0.50670 0.16989 0.51124 0.18253 0.51503 0.19512 0.51228 0.18314 0.51646 0.22745 0.51624 0.22654 0.50944 0.19206 0.50931 0.19163 0.46583 0.12553 3.3344 0.0648 1.6055 3.7013 -150.5321 -139.7314 -124.1294 26.8723 -14.5283 -7.8707 -12.4012 -1.6004 14.0016 26.8723 -14.5283 -7.8707 53.4541 -64.1771 -15.6964 -17.3689 61.3045 50.1862 50.8841 -5.1901 -16.3080 12.2667 -7283.4260 -1927.8761 -1280.7677 235.1447 -329.7811 182.1779 -93.7114 -29.3322 -17.8150 -1482.3513 -1334.6000 -453.8285 -88.7435 -28.3087 88.5870 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 0 299.11196099999984 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747906 0.000000 1.600636 2.882427 0.000000 6.439017 7.432491 6.724060 0.000000 6.503473 6.643950 7.643086 10.679380 0.000000 5.333030 6.682342 5.172491 2.281397 10.108448 0.000000 5.431618 5.147204 6.850924 9.605186 2.281264 9.317761 0.000000 5.285020 6.414646 5.473478 1.290115 9.859902 1.289192 8.853488 0.000000 5.360428 5.410452 6.608096 9.709680 1.289415 9.175651 1.290466 8.872000 0.000000 1.857563 2.714497 2.916723 4.796220 7.092724 4.179489 5.774115 3.777148 5.913555 0.000000 1.869291 2.841257 2.862974 7.348546 4.797071 6.236351 4.175798 6.227017 3.775940 3.052783 0.000000 2.797509 3.990259 3.237842 3.648161 7.994126 2.770779 6.896978 2.494073 6.905272 1.409894 3.903769 0.000000 2.870113 3.187595 4.154667 7.919760 3.647551 7.141184 2.767355 6.928667 2.492513 3.649177 1.409439 4.696272 0.000000 2.867456 2.956797 4.169533 5.020257 7.054654 5.024535 5.392653 4.289470 5.825835 1.414994 3.795932 2.459666 3.896176 0.000000 2.817924 4.053867 3.122233 7.829937 5.021001 6.406377 5.021010 6.650908 4.287314 4.048387 1.415545 4.534371 2.458309 5.009822 0.000000 4.111929 5.071572 4.627067 2.381281 8.749240 2.382211 7.555300 1.489145 7.679730 2.415406 5.111633 1.409376 5.694176 2.800328 5.779045 0.000000 4.165104 4.544669 5.265471 8.867635 2.381746 8.063554 2.382177 7.908930 1.488685 4.934037 2.415911 5.838378 1.409851 5.166771 2.798632 6.775801 0.000000 4.176704 4.333920 5.325573 4.182088 7.925587 4.807198 6.247637 3.785543 6.754190 2.444843 5.047506 2.841633 5.080931 1.413489 6.168565 2.425627 6.229828 0.000000 4.148305 5.195892 4.524072 8.800077 4.185881 7.442282 4.807661 7.682581 3.786261 5.248226 2.447494 5.725942 2.842871 6.054102 1.413775 6.859818 2.426026 7.145937 0.000000 4.683449 5.239016 5.525938 2.772457 8.737751 3.651375 7.291999 2.497510 7.634155 2.826503 5.611109 2.471974 5.880666 2.450420 6.507808 1.411154 6.968782 1.410404 7.511210 0.000000 4.696593 5.409411 5.443502 9.288496 2.776506 8.219269 3.653341 8.267457 2.499015 5.627432 2.828388 6.301387 2.473269 6.130831 2.449389 7.312508 1.411875 7.182031 1.410185 7.724820 0.000000 2.925522 4.388559 2.827097 3.980084 8.319216 2.435376 7.457263 2.700089 7.298669 2.194440 3.983153 1.094719 5.023547 3.460342 4.293119 2.176688 6.082389 3.935902 5.518416 3.456699 6.316812 0.000000 3.050365 2.853387 4.540666 7.873104 3.964986 7.362069 2.416262 6.973954 2.684811 3.527696 2.200221 4.756698 1.093793 3.389536 3.463023 5.617634 2.168759 4.553908 3.936074 5.560139 3.452105 5.287371 0.000000 3.005879 2.504313 4.466228 6.091844 6.627947 6.093171 4.760440 5.383100 5.357548 2.177665 3.762272 3.445600 3.582195 1.094152 5.118833 3.894018 4.864589 2.182510 6.084544 3.443115 5.990099 4.360602 2.832132 0.000000 2.895407 4.338046 2.615101 7.664871 6.097804 5.992193 6.088266 6.425379 5.382917 4.172246 2.169970 4.408866 3.440245 5.345213 1.095951 5.716391 3.894280 6.469848 2.192329 6.638177 3.449259 3.919311 4.359197 5.591165 0.000000 5.042650 4.913281 6.286014 4.841381 8.170409 5.777545 6.330761 4.667147 7.011935 3.436293 5.807337 3.935720 5.619437 2.175427 7.007327 3.420759 6.705485 1.094124 7.901815 2.172582 7.778097 5.029917 4.931198 2.512241 7.402801 0.000000 4.994111 6.144202 5.095739 9.349612 4.846356 7.834031 5.778711 8.219674 4.668420 6.108268 3.439075 6.419394 3.937038 7.015334 2.176707 7.549146 3.421300 8.067780 1.094181 8.314478 2.172417 6.061900 5.030209 7.115421 2.527345 8.867299 0.000000 5.775707 6.293198 6.575330 2.422341 9.533901 3.968877 8.086445 2.689328 8.471658 3.919287 6.659195 3.449152 6.869029 3.453387 7.523129 2.167984 7.893725 2.195749 8.473265 1.093236 8.648834 4.339104 6.519293 4.364487 7.649377 2.534544 9.251138 0.000000 5.789758 6.453137 6.504906 10.150990 2.429275 9.113646 3.973347 9.171237 2.692733 6.673828 3.921220 7.311986 3.450722 7.118733 3.452450 8.264515 2.169186 8.109519 2.195129 8.644417 1.093283 7.319368 4.332940 6.954095 4.372662 8.652191 2.533630 9.523952 0.000000 2.339402 0.990524 3.078670 8.327024 6.857035 7.443744 5.476003 7.271913 5.681519 3.633994 3.218968 4.831571 3.586879 3.944242 4.262557 5.978660 4.819130 5.311595 5.348437 6.205840 5.594209 5.092053 3.351645 3.434359 4.494654 5.859135 6.239304 7.259554 6.602593 0.000000 0.4489121 0.1430018 0.1359380 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= 224 224 225 225 225 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 57083 LenC2= 9277 LenP2D= 29394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 220 221 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1362.48455390436 -1362.48166885071 0.002885053654 -1356.55096163733 5.930707213374 -1356.55094681681 0.000014820523 -1353.61979176689 2.931155049924 -1347.50123492814 6.118556838746 -1346.70235672243 0.798878205709 -1362.32348883251 -15.621132110080 -1349.78867635930 12.534812473209 -1359.28795961121 -9.499283251905 -1352.24712095799 7.040838653213 -1362.32523936697 -10.078118408974 -1360.21635802180 2.108881345170 -1362.85379297848 -2.637434956680 -1362.67013158851 0.183661389969 -1362.98950417119 -0.319372582679 -1363.21693272176 -0.227428550573 -1363.22778777575 -0.010855053991 -1363.23640779161 -0.008620015853 -1363.23748117471 -0.001073383100 -1363.23781191842 -0.000330743711 -1363.23786053904 -0.000048620625 -1363.23788437013 -0.000023831089 -1363.23788613106 -0.000001760929 -1363.23788682252 -0.000000691461 -1363.23788698407 -0.000000161545 -1363.23788702681 -0.000000042746 -1363.23788704452 -0.000000017706 -1363.23788705248 -0.000000007962 -1363.23788705318 -0.000000000702 -1363.23788705334 -0.000000000156 -1363.23788705331 0.000000000031 -1363.23788705 32 1.359692578239e+03 -6.732163460472e+03 2.244145710217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31184180e+00 2.54991127e-02 6.31669804e-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 15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003263401 -0.013727554 -0.011109028 0.014874369 -0.026551026 0.054053835 -0.027330629 0.083533060 -0.025974505 -0.032754371 -0.038487008 -0.000294808 0.038899151 -0.006924193 -0.031142042 0.007351514 0.041929358 -0.027230729 -0.021829707 -0.026543636 0.038394311 -0.003302837 0.001310152 -0.004060948 0.002753113 -0.003893854 0.000262706 -0.013687636 -0.022815732 0.006331729 0.013963739 -0.006431512 -0.010128770 0.006423698 0.015877722 -0.007545044 -0.003160534 -0.009044824 0.009317830 0.005504053 -0.009657116 0.009393816 -0.001292750 0.013518564 -0.009894281 0.021520724 -0.002103896 0.022452422 -0.013996204 0.024719929 -0.003733599 -0.000965271 -0.004370795 0.003168211 0.002868285 0.003153446 -0.004188213 -0.008653995 -0.016878767 0.005655071 0.012797122 0.004269360 -0.014778357 -0.005148761 0.003698988 -0.004948590 0.002594510 -0.007564388 0.002799797 0.004485886 0.002586552 0.005323252 -0.005596060 0.005734321 0.001922360 -0.000639972 -0.004260667 0.002948271 0.002227991 0.002753864 -0.003967386 -0.005595160 0.000084412 -0.005347148 0.004003968 -0.006532950 0.000661882 0.000422365 0.002618190 0.001657955 0.083533060 0.017676166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1363.28099579961 -1363.28111342598 -0.000117626367 -1363.28109342887 0.000019997106 -1363.28111554835 -0.000022119478 -1363.28128913138 -0.000173583030 -1363.28127459004 0.000014541340 -1363.28129002194 -0.000015431899 -1363.28129017698 -0.000000155041 -1363.28129042255 -0.000000245573 -1363.28129043031 -0.000000007763 -1363.28129043075 -0.000000000436 -1363.28129043121 -0.000000000462 -1363.28129043130 -0.000000000089 -1363.28129043126 0.000000000042 -1363.28129043 14 1.357737734837e+03 -6.623953532999e+03 2.191530765948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74224 1.22731 0.95441 1.02592 1.01411 0.39391 1.83195 1.83249 1.82688 0.16443 0.16374 0.16637 0.59900 0.60649 0.52377 0.31102 0.19597 0.30901 1.13236 0.85952 0.93552 0.95590 1.22795 1.15827 1.04860 0.48564 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0.57581 0.86655 0.88816 0.83820 0.10242 0.20686 0.05216 1.17441 0.81395 0.76963 0.35505 0.82304 0.92870 0.81828 -0.00849 -0.14821 0.06805 1.17441 0.81394 0.76923 0.35808 0.86247 0.80054 0.90694 -0.02813 0.01801 -0.06960 1.17441 0.81411 0.75706 0.53355 0.86069 0.90548 0.84060 0.01028 0.14470 0.14292 1.17441 0.81412 0.75774 0.52975 0.85716 0.87015 0.87865 0.03439 0.08860 0.16610 1.17441 0.81403 0.75885 0.57468 0.89892 0.88870 0.81916 0.16000 0.12597 0.13885 1.17441 0.81403 0.75879 0.57459 0.89420 0.85856 0.85378 0.17330 0.11399 0.13842 0.50081 0.17210 0.50400 0.18943 0.50990 0.20815 0.50672 0.19598 0.51250 0.23570 0.51224 0.23488 0.50527 0.19995 0.50528 0.19974 0.46870 0.13553 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 P O O O O O O N N C C C C C C C C C C C C H H H H H H H H H 1.110981 -0.675442 -0.601001 -0.197907 -0.194744 -0.191309 -0.198332 0.023224 0.023107 -0.120261 -0.133221 -0.418476 -0.370273 -0.218470 -0.278195 0.405593 0.394126 -0.183791 -0.171081 -0.353562 -0.354079 0.327087 0.306563 0.281956 0.297292 0.251796 0.252886 0.294775 0.294980 0.395776 0.00000 1.05481586e+00 -2.48748084e-02 5.72651474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6811 -0.0632 1.4555 3.0514 -158.3333 -137.3836 -121.9514 26.4910 -16.3284 -3.9972 -19.1105 1.8391 17.2714 26.4910 -16.3284 -3.9972 44.4451 -81.2139 -23.0112 -24.2418 52.1979 36.8739 45.0713 2.6934 -10.1923 9.5538 -8630.8488 -1846.2417 -1202.3730 383.0038 -406.9557 214.0109 0.0327 -32.9992 76.8225 -1641.0150 -1482.5181 -416.5731 -28.4346 -47.0797 110.8075 0 -1363.2812904 3.797E-9 2.831E-5 -14.2081818,1.3673521,12.8408297,19.6954144,-12.1397834,-2.9717983 C01 [X(C12H9N2O6P1)] 1.0548159 -0.0248748 0.5726515 @ -0.000004478 -0.000010028 -0.000049746 0.000002210 -0.000038152 0.000031737 -0.000007939 0.000012928 0.000027359 0.000043154 0.000015896 0.000010389 -0.000040113 0.000014339 0.000036245 0.000010797 -0.000036357 0.000015053 0.000014334 0.000027374 -0.000019153 -0.000103285 0.000015328 -0.000073046 0.000064987 -0.000096615 0.000025718 0.000016464 0.000045174 -0.000010440 -0.000025279 0.000009489 -0.000003687 0.000001647 -0.000042141 -0.000038373 0.000030053 0.000011785 0.000016359 -0.000002526 0.000017847 0.000026832 -0.000006980 -0.000016951 -0.000043159 0.000060289 -0.000012939 0.000053982 -0.000028688 0.000066601 -0.000021656 -0.000012090 0.000000913 0.000011566 -0.000008902 0.000014997 -0.000002875 0.000007680 0.000005793 -0.000005634 -0.000004072 -0.000032811 0.000024761 -0.000002818 0.000002346 -0.000003354 -0.000014121 0.000006231 0.000004888 0.000007098 0.000007545 0.000004113 0.000002815 0.000001333 -0.000005655 -0.000006652 0.000005882 0.000009626 0.000005629 -0.000010225 -0.000006954 -0.000005095 -0.000004639 0.000005631 0.000003602 0.000002132 -0.000004952 0.000002275 0.000016924 -0.000015578 299.11196099999984 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000029143 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H9N2O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.11196099999984 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2605.inp" -scrdir="/scratch/" chk=000029143-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 000029143 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000330 0.000087 0.085917 0.031224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370629e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.4037124945 236 552 236 79 79 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 30 30 30 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 0 299.11196099999984 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747905 0.000000 1.600637 2.882427 0.000000 6.439018 7.432491 6.724061 0.000000 6.503473 6.643951 7.643086 10.679380 0.000000 5.333030 6.682342 5.172491 2.281397 10.108448 0.000000 5.431617 5.147204 6.850924 9.605185 2.281265 9.317761 0.000000 5.285020 6.414646 5.473478 1.290116 9.859901 1.289192 8.853487 0.000000 5.360427 5.410452 6.608096 9.709679 1.289416 9.175651 1.290466 8.871999 0.000000 1.857563 2.714497 2.916724 4.796220 7.092725 4.179489 5.774115 3.777148 5.913555 0.000000 1.869291 2.841258 2.862975 7.348546 4.797071 6.236351 4.175797 6.227016 3.775940 3.052784 0.000000 2.797510 3.990258 3.237843 3.648161 7.994126 2.770779 6.896978 2.494072 6.905271 1.409894 3.903769 0.000000 2.870113 3.187595 4.154667 7.919759 3.647552 7.141184 2.767355 6.928667 2.492513 3.649177 1.409439 4.696271 0.000000 2.867456 2.956796 4.169533 5.020258 7.054654 5.024535 5.392652 4.289470 5.825834 1.414994 3.795932 2.459666 3.896175 0.000000 2.817924 4.053868 3.122234 7.829938 5.021002 6.406377 5.021010 6.650908 4.287314 4.048387 1.415545 4.534371 2.458309 5.009822 0.000000 4.111929 5.071572 4.627068 2.381280 8.749240 2.382211 7.555300 1.489144 7.679729 2.415406 5.111633 1.409377 5.694176 2.800329 5.779045 0.000000 4.165103 4.544669 5.265470 8.867635 2.381747 8.063554 2.382177 7.908929 1.488685 4.934037 2.415910 5.838377 1.409851 5.166771 2.798632 6.775801 0.000000 4.176704 4.333920 5.325574 4.182088 7.925587 4.807198 6.247637 3.785543 6.754190 2.444843 5.047507 2.841633 5.080931 1.413489 6.168566 2.425627 6.229828 0.000000 4.148305 5.195892 4.524072 8.800076 4.185882 7.442281 4.807660 7.682580 3.786260 5.248227 2.447494 5.725941 2.842871 6.054102 1.413775 6.859818 2.426026 7.145937 0.000000 4.683448 5.239015 5.525938 2.772457 8.737751 3.651375 7.291999 2.497510 7.634154 2.826502 5.611109 2.471973 5.880665 2.450420 6.507808 1.411154 6.968782 1.410404 7.511209 0.000000 4.696593 5.409412 5.443502 9.288496 2.776506 8.219269 3.653340 8.267457 2.499015 5.627433 2.828388 6.301388 2.473269 6.130831 2.449390 7.312508 1.411876 7.182031 1.410185 7.724819 0.000000 2.925522 4.388559 2.827097 3.980084 8.319216 2.435377 7.457262 2.700089 7.298668 2.194440 3.983153 1.094720 5.023546 3.460342 4.293119 2.176689 6.082389 3.935903 5.518415 3.456699 6.316812 0.000000 3.050365 2.853388 4.540667 7.873104 3.964986 7.362069 2.416261 6.973954 2.684810 3.527696 2.200222 4.756698 1.093793 3.389536 3.463024 5.617635 2.168758 4.553908 3.936074 5.560139 3.452105 5.287371 0.000000 3.005879 2.504313 4.466229 6.091843 6.627948 6.093171 4.760440 5.383099 5.357548 2.177665 3.762273 3.445599 3.582196 1.094151 5.118833 3.894018 4.864589 2.182510 6.084543 3.443114 5.990099 4.360601 2.832132 0.000000 2.895407 4.338046 2.615101 7.664872 6.097804 5.992193 6.088266 6.425378 5.382917 4.172247 2.169970 4.408866 3.440244 5.345213 1.095951 5.716392 3.894280 6.469849 2.192329 6.638177 3.449260 3.919311 4.359197 5.591165 0.000000 5.042650 4.913280 6.286014 4.841381 8.170408 5.777545 6.330760 4.667147 7.011935 3.436293 5.807337 3.935720 5.619436 2.175427 7.007327 3.420758 6.705484 1.094123 7.901814 2.172582 7.778096 5.029917 4.931197 2.512240 7.402800 0.000000 4.994112 6.144203 5.095740 9.349612 4.846357 7.834030 5.778711 8.219674 4.668420 6.108269 3.439075 6.419394 3.937038 7.015333 2.176707 7.549146 3.421301 8.067780 1.094181 8.314477 2.172417 6.061900 5.030210 7.115421 2.527345 8.867299 0.000000 5.775708 6.293199 6.575331 2.422341 9.533901 3.968877 8.086445 2.689329 8.471658 3.919288 6.659196 3.449153 6.869029 3.453388 7.523130 2.167984 7.893726 2.195749 8.473265 1.093237 8.648835 4.339105 6.519293 4.364487 7.649378 2.534544 9.251138 0.000000 5.789758 6.453138 6.504907 10.150990 2.429276 9.113646 3.973348 9.171237 2.692733 6.673828 3.921221 7.311986 3.450722 7.118733 3.452450 8.264515 2.169187 8.109520 2.195129 8.644417 1.093282 7.319368 4.332940 6.954096 4.372662 8.652190 2.533630 9.523952 0.000000 2.339402 0.990525 3.078670 8.327025 6.857035 7.443744 5.476003 7.271913 5.681519 3.633995 3.218968 4.831571 3.586880 3.944242 4.262557 5.978660 4.819130 5.311596 5.348437 6.205840 5.594210 5.092053 3.351646 3.434361 4.494654 5.859135 6.239305 7.259555 6.602594 0.000000 C12H9N2O6P 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 0 299.11196099999984 AuxInfo=1/0/N:18,19,20,21,14,15,12,13,16,17,10,11,8,9,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1,20.1,21.4/rA:30P4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;;s4s6;s5s7;s1;s1;s10;s11;s10;s11;s8s12;s9s13;s14;s15;s16s18;s17s19;s12;s13;s14;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489120 0.1430018 0.1359380 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= 11026 NPrTT= 57083 LenC2= 9277 LenP2D= 29394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1362.48881845462 -1362.50051063271 -0.011692178091 -1355.76375670424 6.736753928476 -1362.52372142910 -6.759964724858 -1362.82989371048 -0.306172281380 -1363.01494506882 -0.185051358340 -1363.01879120639 -0.003846137578 -1363.24717415354 -0.228382947150 -1363.26789280966 -0.020718656117 -1363.27338558135 -0.005492771693 -1363.28045237099 -0.007066789632 -1363.28092547893 -0.000473107942 -1363.28103709104 -0.000111612108 -1363.28107951244 -0.000042421402 -1363.28111365058 -0.000034138142 -1363.28112626765 -0.000012617072 -1363.28112832334 -0.000002055693 -1363.28111556353 0.000012759811 -1363.28111586340 -0.000000299867 -1363.28111516304 0.000000700362 -1363.28111592630 -0.000000763258 -1363.28111596979 -0.000000043490 -1363.28111597193 -0.000000002146 -1363.28111597234 -0.000000000412 -1363.28111597238 -0.000000000035 -1363.28111597237 0.000000000005 -1363.28111597245 -0.000000000075 -1363.28111597 27 1.357738351697e+03 -6.623954204527e+03 2.191531024363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727631. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 5.99D+02 9.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 5.47D+02 4.95D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.35D+00 1.04D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 1.71D-03 3.53D-03. 84 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 4.15D-07 4.81D-05. 28 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 4.58D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 1.16D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.892 -3.666 194.140 1.963 -28.520 145.863 423.088 -7.105 498.433 -9.342 -114.871 321.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2372.600S Wed May 3 10:53:57 2017 -76.49727 -18.82132 -18.82103 -18.81582 -18.81573 -18.81354 -18.75796 -14.23181 -14.22644 -10.00249 -9.99798 -9.97165 -9.97028 -9.96969 -9.96518 -9.96455 -9.96325 -9.96198 -9.96141 -9.95985 -9.95684 -6.47028 -4.68809 -4.68565 -4.68451 -1.13085 -1.12560 -0.97588 -0.97110 -0.97063 -0.89613 -0.84471 -0.84118 -0.76847 -0.76374 -0.74135 -0.73325 -0.66891 -0.66620 -0.64245 -0.60312 -0.58399 -0.56770 -0.54751 -0.52437 -0.51595 -0.48939 -0.48457 -0.48364 -0.48087 -0.47640 -0.47322 -0.46537 -0.44603 -0.44346 -0.43880 -0.43417 -0.42919 -0.40300 -0.38457 -0.37912 -0.37369 -0.36831 -0.36224 -0.36029 -0.33659 -0.30150 -0.29215 -0.28880 -0.28583 -0.28417 -0.27943 -0.27785 -0.27629 -0.27128 -0.26038 -0.25880 -0.25339 -0.24722 -0.15942 -0.15424 -0.11021 -0.09259 -0.07402 -0.07125 -0.04045 -0.00621 0.02059 0.02967 0.04510 0.04686 0.05449 0.06775 0.08171 0.09169 0.09873 0.10473 0.10592 0.11277 0.11942 0.12922 0.13485 0.14294 0.15246 0.16196 0.17274 0.18232 0.19622 0.20574 0.21206 0.21578 0.22397 0.22808 0.24490 0.25309 0.26254 0.27390 0.28022 0.28778 0.29247 0.29828 0.30089 0.30679 0.30962 0.32209 0.32411 0.33145 0.33633 0.34269 0.34641 0.35462 0.35961 0.36575 0.36817 0.37306 0.37737 0.38061 0.38465 0.40240 0.42255 0.44020 0.45319 0.45615 0.45916 0.46658 0.48332 0.48691 0.50733 0.51585 0.52116 0.53446 0.54045 0.55240 0.55945 0.56476 0.56790 0.57179 0.60052 0.61058 0.61818 0.62074 0.62701 0.64698 0.65512 0.65934 0.66181 0.66614 0.67896 0.69842 0.71224 0.72024 0.73296 0.74172 0.75389 0.76931 0.78451 0.79711 0.80816 0.81202 0.83660 0.85662 0.88294 0.88792 0.89846 0.91526 0.93720 0.93980 0.94723 0.94914 0.96322 1.00099 1.03979 1.04723 1.06056 1.09397 1.13864 1.15865 1.22944 1.24289 1.27691 1.29105 1.34568 1.35554 1.40912 1.42523 1.45413 1.52699 1.53357 1.60581 1.72347 1.73311 4.65885 4.71221 4.80549 6.35725 22.23760 22.25785 22.50292 22.50612 22.51802 22.53585 22.59724 22.60417 22.64610 22.65022 22.72122 22.73517 31.32141 31.32658 41.41529 41.42842 41.43330 41.49983 41.53459 41.54028 166.74532 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 P O O O O O O N N C C C C C C C C C C C C H H H H H H H H H 1.111858 -0.675589 -0.601010 -0.197926 -0.194761 -0.191320 -0.198329 0.023185 0.023115 -0.120608 -0.133317 -0.418300 -0.370215 -0.218588 -0.278534 0.405769 0.393975 -0.183825 -0.171066 -0.353679 -0.353904 0.327074 0.306565 0.281904 0.297352 0.251792 0.252886 0.294792 0.294923 0.395782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O N N C C C C C C C C C C C C 1.111858 -0.279807 -0.601010 -0.197926 -0.194761 -0.191320 -0.198329 0.023185 0.023115 -0.120608 -0.133317 -0.091227 -0.063650 0.063316 0.018818 0.405769 0.393975 0.067967 0.081820 -0.058887 -0.058981 0.00000 1.06429330e+00 -8.95593257e-02 5.48386595e-01 2.33892426e+02 -3.66618716e+00 1.94139591e+02 1.96329737e+00 -2.85203438e+01 1.45862883e+02 -10.6708 -7.2146 -3.8265 -0.0008 0.0008 0.0011 11.0750 20.0137 33.0208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8688 19.6962 33.0172 53.1822 59.5421 88.2504 110.9428 135.8849 159.9843 176.2643 201.8065 209.0190 213.9547 228.2394 244.8019 279.4394 302.7505 349.9570 369.7808 393.5043 410.9544 418.2084 421.1842 451.5072 511.9113 513.9110 525.2279 531.5075 640.5464 645.0478 666.6236 682.1512 690.3173 699.4843 701.6014 710.2854 716.0079 815.3841 824.3605 826.1943 830.4206 930.9391 948.0061 964.5999 971.3550 983.6513 986.5425 989.2401 1008.9142 1014.3165 1023.1944 1070.5187 1080.0042 1087.9994 1091.4709 1118.1243 1125.6520 1176.0468 1181.4313 1215.9056 1217.2830 1280.1230 1285.6658 1374.6487 1376.1570 1388.9463 1393.4286 1421.1997 1424.0202 1456.3811 1460.3513 1583.3876 1586.8999 1600.4934 1603.4075 3145.6118 3155.6172 3165.3346 3165.7352 3172.0155 3173.7746 3186.6823 3187.4619 3600.7480 9.4935 7.5082 7.5197 13.3330 9.8507 9.1571 9.7860 5.0235 5.6012 5.1596 8.4273 2.7314 4.6625 6.7923 7.8578 1.7293 5.8782 8.2080 6.9424 8.8177 7.5341 3.3305 3.5083 7.5354 6.8741 6.8702 6.1987 6.7040 7.5717 7.6562 9.6381 3.4005 4.1314 3.3604 3.4650 9.5237 10.4150 8.6359 2.2553 2.5560 1.5142 1.4619 1.4220 1.3997 1.3735 2.7892 5.8442 2.1643 1.3625 1.3635 3.6312 1.7660 1.7381 1.9853 2.0519 3.1622 3.1465 1.1526 1.1698 8.9743 8.6871 1.2933 1.2900 9.2255 9.2160 7.0126 7.6190 3.1342 3.0521 2.3916 2.3798 6.6017 6.6139 7.0525 7.0638 1.0899 1.0882 1.0931 1.0928 1.0935 1.0929 1.0972 1.0978 1.0663 0.0007 0.0017 0.0048 0.0222 0.0206 0.0420 0.0710 0.0547 0.0845 0.0944 0.2022 0.0703 0.1258 0.2085 0.2774 0.0796 0.3174 0.5923 0.5593 0.8045 0.7497 0.3432 0.3667 0.9051 1.0613 1.0690 1.0075 1.1158 1.8304 1.8769 2.5235 0.9323 1.1600 0.9687 1.0049 2.8309 3.1459 3.3828 0.9030 1.0279 0.6152 0.7465 0.7530 0.7673 0.7635 1.5901 3.3513 1.2479 0.8171 0.8265 2.2399 1.1924 1.1945 1.3846 1.4403 2.3293 2.3490 0.9392 0.9620 7.8172 7.5842 1.2487 1.2564 10.2712 10.2832 7.9708 8.7160 3.7298 3.6465 2.9887 2.9902 9.7517 9.8132 10.6439 10.6998 6.3538 6.3846 6.4526 6.4527 6.4827 6.4861 6.5647 6.5717 8.1454 2.5798 2.9203 0.6107 0.4823 0.8660 2.4743 2.0723 1.7567 1.4611 0.4210 3.6395 30.8150 13.2169 2.4943 19.3447 104.8380 0.2224 12.4069 49.1750 1.4348 6.5818 0.0183 4.3958 70.0681 14.1225 17.6985 39.3700 66.4963 10.4454 34.4798 70.1944 18.5909 39.5953 22.8255 60.0498 43.0883 15.1450 21.3511 52.8497 36.5556 14.7048 7.6536 7.2915 5.7582 2.4702 19.8498 2.8395 16.7998 0.6463 1.1427 91.7706 21.9469 48.9005 31.3830 13.9082 26.6547 33.2500 40.8413 25.7938 294.3332 156.9338 0.1076 1.7589 80.4757 96.7397 0.6396 6.6766 9.4810 68.4748 25.1867 15.0680 3.9476 10.3611 1.5441 1.2849 1.8717 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