Gaussian 09 GINC-KIMIK2077 CBGUSER 000149512 EM64L-G09RevD.01 28-Jul-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 231.1577031999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25966.inp" -scrdir="/scratch/" chk=000149512.chk nprocshared=4 mem=3GB #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 000149512 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 5 7 5 6 19 7 20 9 10 8 13 14 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 1.3393 1.4335 1.414 1.241 1.476 1.4792 1.0858 1.519 1.0832 1.4003 1.4004 1.4544 1.3946 1.395 1.3949 1.087 1.3949 1.0872 1.3947 1.0861 1.395 1.086 1.3949 1.0866 1.395 1.087 1.086 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 2 2 4 4 7 4 4 9 3 3 5 7 7 13 6 6 11 6 6 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 1 1 16 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 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 6 19 6 19 19 7 20 7 20 20 9 10 10 5 8 8 13 14 14 11 21 21 12 22 22 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 16 17 17 116.9435 115.6324 118.3711 118.0569 116.7048 112.2629 117.1556 119.4327 120.4841 115.3824 120.3916 120.3815 119.2268 117.7889 122.0604 120.1507 120.011 119.9849 120.0041 120.3896 120.9884 118.6207 120.384 120.3337 119.2822 119.9981 120.0131 119.9887 119.9953 120.0048 119.9998 120.0001 121.5096 118.4856 119.9982 121.022 118.9793 120.0062 120.004 119.9898 120.0099 120.0228 119.9671 119.9987 120.0284 119.9728 120.0045 120.0065 119.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 2 2 5 5 19 19 2 2 4 4 20 20 4 4 10 10 4 4 9 9 3 3 5 5 7 7 14 14 7 7 13 13 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 8 8 25 25 8 8 26 26 13 13 28 28 14 14 29 29 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 20 7 20 9 10 9 10 9 10 3 8 3 8 3 8 11 21 11 21 12 22 12 22 13 14 13 14 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 -154.3979 0.1935 -4.333 150.2584 -23.5978 156.5066 -90.107 89.9974 119.4281 -60.4675 -49.2972 130.6644 -115.7164 64.2453 88.4424 -91.5959 -179.8829 -0.3109 0.0139 179.5859 179.8876 -0.0107 -0.0092 -179.9075 -150.0481 29.9522 29.9919 -150.0078 179.9922 0.7865 -0.0081 -179.2138 -179.99 0.2497 0.0103 -179.75 -0.0083 179.8906 -179.5904 0.3086 -0.001 -179.9722 179.8983 -0.0729 -0.0021 179.9738 -179.9011 0.0748 0.0067 -179.9692 179.9779 0.002 0.0018 -179.8525 179.2314 -0.6229 -0.0062 -179.9319 179.759 -0.1667 179.9709 0.0022 -0.1747 179.8566 -179.9688 -0.0001 -0.0431 179.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7494 LenP2D= 24902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.14D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00229 0.00308 0.01700 0.01962 0.02083 0.02117 0.02121 0.02142 0.02146 0.02154 0.02156 0.02156 0.02157 0.02157 0.02159 0.02165 0.02167 0.02176 0.02188 0.02292 0.02533 0.02889 0.03616 0.03860 0.11528 0.13015 0.14284 0.15238 0.15984 0.15987 0.15999 0.16000 0.16005 0.16013 0.16073 0.16122 0.16848 0.20302 0.21947 0.22007 0.22020 0.22678 0.22804 0.23486 0.23765 0.24956 0.25089 0.25304 0.26300 0.30542 0.32030 0.33486 0.34666 0.35020 0.35163 0.35184 0.35191 0.35272 0.35280 0.35281 0.35288 0.35304 0.35461 0.35721 0.37549 0.40461 0.42047 0.42111 0.42337 0.44602 0.45733 0.46179 0.46364 0.46476 0.46528 0.46650 0.48717 0.50873 0.52512 0.87346 RFO step: Lambda=-7.24724298D-09. 1 2 0.00077694 0.00000030 0.00000016 0.00000002 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 2.65370 2.84689 2.86323 2.39658 2.86242 2.82266 2.07584 2.86101 2.07089 2.68036 2.67990 2.82839 2.68904 2.69133 2.66638 2.07111 2.66903 2.07287 2.67484 2.07059 2.67246 2.07041 2.66376 2.06692 2.65598 2.06833 2.07043 2.65689 2.06624 2.66185 2.06642 2.05399 1.96151 2.12137 1.99788 2.05175 2.01696 1.97443 2.07039 2.03968 2.07422 2.11567 2.08324 2.08426 2.08440 2.11406 2.08463 2.14977 2.05505 2.07815 2.09785 2.07670 2.10800 2.09965 2.08968 2.09386 2.09846 2.09178 2.09291 2.09611 2.09169 2.09537 2.10693 2.10868 2.06729 2.11225 2.06099 2.10994 2.08993 2.09706 2.09615 2.06243 2.12637 2.09438 2.05898 2.12888 2.09533 2.06745 2.06816 2.14757 -2.60863 0.06517 0.02924 2.70304 0.31353 -2.83293 -0.91409 2.22264 2.74597 -0.40049 0.93145 -2.22470 -0.25238 2.87466 -2.91686 0.21018 3.12550 -0.05410 -0.01123 3.09236 -3.12073 0.02017 0.01609 -3.12620 -2.96378 0.15513 0.19262 -2.97165 3.12197 0.00594 0.00334 -3.11269 -3.12913 0.00863 -0.00926 3.12850 -0.00129 3.13145 -3.10419 0.02856 -0.00843 3.14016 3.13386 -0.00073 0.00905 3.13991 -3.12369 0.00717 -0.00419 -3.13506 3.13040 -0.00047 0.00549 -3.13297 3.12211 -0.01634 0.00599 -3.13718 -3.13165 0.00835 3.13638 -0.00902 -0.00829 3.12949 3.14110 0.00332 0.00106 -3.13672 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00003 0.00009 -0.00003 -0.00008 -0.00002 -0.00001 -0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00007 0.00009 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00015 -0.00005 -0.00011 0.00000 0.00002 0.00003 0.00004 0.00005 -0.00004 -0.00002 -0.00027 -0.00013 -0.00025 -0.00011 -0.00034 -0.00020 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00074 -0.00066 -0.00088 -0.00080 0.00006 0.00000 -0.00002 -0.00008 -0.00003 -0.00003 0.00005 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 -0.00002 0.00007 0.00005 -0.00004 0.00005 -0.00005 -0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00004 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 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00009 0.00005 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00015 -0.00010 -0.00007 -0.00002 0.00001 0.00009 0.00004 0.00011 -0.00005 0.00002 0.00022 0.00030 0.00023 0.00031 0.00016 0.00025 0.00010 0.00011 0.00002 0.00004 -0.00010 -0.00010 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00011 -0.00005 -0.00007 0.00003 0.00002 0.00005 0.00007 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00005 0.00002 0.00003 0.00004 0.00005 -0.00003 -0.00001 -0.00005 -0.00002 0.00017 -0.00009 0.00016 -0.00010 -0.00016 0.00009 -0.00019 0.00007 -0.00008 0.00009 0.00003 0.00002 -0.00006 0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00010 0.00004 -0.00002 0.00012 -0.00004 -0.00017 0.00002 -0.00002 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00009 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00030 -0.00015 -0.00018 -0.00002 0.00003 0.00012 0.00008 0.00017 -0.00009 0.00000 -0.00004 0.00018 -0.00002 0.00020 -0.00017 0.00005 0.00011 0.00012 0.00002 0.00003 -0.00011 -0.00010 -0.00003 -0.00001 -0.00068 -0.00069 -0.00091 -0.00091 0.00001 -0.00006 0.00001 -0.00006 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00007 -0.00006 -0.00002 -0.00007 -0.00004 0.00014 -0.00002 0.00013 -0.00003 -0.00011 0.00005 -0.00014 0.00002 2.65362 2.84698 2.86326 2.39660 2.86236 2.82271 2.07583 2.86103 2.07089 2.68035 2.67990 2.82839 2.68903 2.69137 2.66638 2.07110 2.66904 2.07287 2.67484 2.07059 2.67246 2.07042 2.66376 2.06692 2.65596 2.06834 2.07043 2.65690 2.06624 2.66186 2.06643 2.05389 1.96155 2.12136 1.99799 2.05171 2.01679 1.97446 2.07037 2.03971 2.07427 2.11567 2.08325 2.08426 2.08435 2.11406 2.08468 2.14986 2.05501 2.07810 2.09784 2.07669 2.10801 2.09965 2.08970 2.09383 2.09846 2.09177 2.09292 2.09611 2.09168 2.09538 2.10695 2.10874 2.06722 2.11229 2.06093 2.10996 2.08992 2.09706 2.09615 2.06247 2.12635 2.09436 2.05899 2.12885 2.09534 2.06745 2.06821 2.14751 -2.60893 0.06502 0.02906 2.70302 0.31356 -2.83281 -0.91401 2.22280 2.74588 -0.40049 0.93140 -2.22452 -0.25240 2.87486 -2.91703 0.21023 3.12561 -0.05399 -0.01120 3.09238 -3.12084 0.02007 0.01606 -3.12621 -2.96446 0.15445 0.19172 -2.97256 3.12197 0.00587 0.00335 -3.11275 -3.12910 0.00867 -0.00923 3.12853 -0.00130 3.13143 -3.10419 0.02853 -0.00843 3.14015 3.13385 -0.00075 0.00902 3.13989 -3.12369 0.00717 -0.00416 -3.13503 3.13043 -0.00044 0.00547 -3.13297 3.12217 -0.01628 0.00594 -3.13721 -3.13172 0.00832 3.13653 -0.00904 -0.00815 3.12947 3.14099 0.00337 0.00092 -3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003626 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373476e-08 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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 5 7 5 6 19 7 20 9 10 8 13 14 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 1.4043 1.5065 1.5152 1.2682 1.5147 1.4937 1.0985 1.514 1.0959 1.4184 1.4181 1.4967 1.423 1.4242 1.411 1.096 1.4124 1.0969 1.4155 1.0957 1.4142 1.0956 1.4096 1.0938 1.4055 1.0945 1.0956 1.406 1.0934 1.4086 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 2 2 4 4 7 4 4 9 3 3 5 7 7 13 6 6 11 6 6 12 9 9 15 10 10 15 8 8 16 8 8 17 11 11 12 13 13 18 14 14 18 1 1 16 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 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 6 19 6 19 19 7 20 7 20 20 9 10 10 5 8 8 13 14 14 11 21 21 12 22 22 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 16 17 17 117.685 112.3865 121.5457 114.4698 117.5565 115.5634 113.1267 118.6246 116.8651 118.8443 121.2191 119.361 119.4194 119.4275 121.1265 119.4406 123.1725 117.7456 119.0694 120.1979 118.9861 120.7796 120.301 119.7299 119.9691 120.2326 119.8502 119.9152 120.0982 119.845 120.0557 120.7185 120.8187 118.4471 121.023 118.0858 120.8908 119.7443 120.1526 120.1003 118.1686 121.8321 119.9991 117.971 121.9757 120.0533 118.456 118.4971 123.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 19 19 2 2 5 5 19 19 2 2 4 4 20 20 4 4 10 10 4 4 9 9 3 3 5 5 7 7 14 14 7 7 13 13 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 8 8 25 25 8 8 26 26 13 13 28 28 14 14 29 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 20 7 20 9 10 9 10 9 10 3 8 3 8 3 8 11 21 11 21 12 22 12 22 13 14 13 14 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 -149.4636 3.7341 1.6753 154.873 17.9638 -162.3149 -52.3736 127.3477 157.3325 -22.9463 53.3679 -127.4659 -14.4605 164.7057 -167.1236 12.0426 179.0779 -3.0999 -0.6432 177.179 -178.8044 1.1555 0.9219 -179.1181 -169.812 8.8884 11.0364 -170.2632 178.8755 0.3401 0.1915 -178.344 -179.2859 0.4942 -0.5305 179.2496 -0.0742 179.4187 -177.8568 1.6361 -0.4829 179.9178 179.5572 -0.042 0.5183 179.9035 -178.9743 0.4109 -0.2399 -179.6255 179.3585 -0.0271 0.3143 -179.5059 178.8839 -0.9364 0.3434 -179.7474 -179.4305 0.4787 179.7015 -0.517 -0.4749 179.3067 179.9718 0.1903 0.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1577031999999 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.541130 0.000000 6.330117 2.824489 0.000000 6.712741 1.433491 3.471435 0.000000 6.481088 1.413958 2.367467 1.475986 0.000000 7.490791 2.482847 4.816381 1.479205 2.538010 0.000000 5.583524 2.435977 1.240958 2.586363 1.518981 3.886789 0.000000 4.129139 3.632606 2.360353 3.267797 2.577166 4.447666 1.454386 0.000000 8.882324 2.883162 5.573175 2.498968 3.390854 1.400335 4.851275 5.652324 0.000000 7.066086 3.738003 5.659991 2.498892 3.389875 1.400392 4.556867 4.728124 2.415997 0.000000 9.762350 4.263328 6.896754 3.780675 4.637842 2.425477 6.120866 6.820836 1.394893 2.789809 0.000000 8.144765 4.882197 6.967074 3.780610 4.637090 2.425475 5.890234 6.076999 2.789730 1.394912 2.416006 0.000000 3.638146 4.244518 3.558813 3.507513 2.988734 4.296015 2.467637 1.394629 5.609446 4.166713 6.577251 5.399579 0.000000 3.638198 4.610831 2.874288 4.335995 3.798474 5.613656 2.467600 1.394964 6.813471 5.898932 8.024906 7.264502 2.415908 0.000000 9.435274 5.092775 7.503585 4.279809 5.148888 2.800605 6.560792 7.000977 2.415844 2.416049 1.394709 1.394967 6.488817 8.220284 0.000000 2.368074 5.558903 4.738217 4.695733 4.360085 5.372268 3.746699 2.415800 6.742260 4.980884 7.607351 6.101030 1.394894 2.789647 7.331716 0.000000 2.368172 5.843503 4.248275 5.343162 4.950489 6.474578 3.746786 2.416124 7.772859 6.499738 8.888906 7.800116 2.789808 1.394961 8.900806 2.415967 0.000000 1.339271 6.242474 5.014350 5.493146 5.176787 6.371396 4.244253 2.789868 7.741790 6.103485 8.703412 7.284667 2.416149 2.416143 8.503810 1.394895 1.394979 0.000000 6.185079 2.140189 3.648774 1.085769 2.205667 2.193277 2.758651 3.096299 3.272600 2.898768 4.485043 4.220026 3.430398 3.901601 4.864580 4.425465 4.800078 5.022213 0.000000 6.888918 2.137885 2.944069 2.230216 1.083166 2.753088 2.211583 3.157924 3.440741 3.441398 4.504673 4.505115 3.260240 4.484467 4.951769 4.628558 5.559319 5.618118 3.126450 0.000000 9.403654 2.572030 5.361889 2.730114 3.463233 2.170244 4.864221 5.875814 1.087010 3.410138 2.140075 3.876498 6.071714 6.966038 3.391414 7.294376 8.054171 8.198279 3.508763 3.595110 0.000000 6.043363 4.080530 5.508805 2.718629 3.448366 2.163523 4.311277 4.153590 3.406026 1.087170 3.876917 2.147370 3.398398 5.253459 3.396411 4.023841 5.678231 5.151546 2.850257 3.583936 4.318426 0.000000 10.824934 4.901534 7.604490 4.651615 5.442872 3.408770 6.941334 7.755475 2.154260 3.875882 1.086073 3.400139 7.586681 8.951892 2.153836 8.657779 9.876130 9.744170 5.374305 5.272503 2.458875 4.962982 0.000000 8.103051 5.838559 7.717264 4.651411 5.441323 3.408667 6.576500 6.563542 3.875732 2.154130 3.400107 1.086002 5.698003 7.710754 2.154127 6.182864 8.075766 7.389416 4.978065 5.272541 4.962478 2.469751 4.296910 0.000000 4.503381 4.024490 3.868799 3.221415 2.691390 3.702314 2.710533 2.170172 4.964249 3.461819 5.811858 4.595390 1.086580 3.410497 5.658132 2.138257 3.876060 3.390315 3.431702 2.661198 5.520143 2.784669 6.817490 4.894512 0.000000 4.508909 4.676752 2.655354 4.676992 4.122397 6.075790 2.702026 2.165711 7.156527 6.560380 8.449053 7.950418 3.407686 1.086967 8.796702 3.876485 2.143984 3.394199 4.221672 4.896878 7.150780 6.029609 9.307809 8.490512 4.321740 0.000000 10.295934 6.150186 8.565265 5.365789 6.206076 3.886585 7.622266 8.035556 3.400017 3.400115 2.153922 2.154002 7.449590 9.261565 1.085980 8.223587 9.894934 9.425225 5.932516 5.942386 4.284463 4.291133 2.480617 2.480788 6.582955 9.863785 0.000000 2.616274 6.234983 5.673046 5.247574 5.000950 5.661663 4.619897 3.400099 7.022166 5.014629 7.717664 5.949587 2.154325 3.875670 7.253005 1.086025 3.399954 2.153733 5.050449 5.113474 7.698002 3.996716 8.784920 5.847450 2.456579 4.962497 8.049602 0.000000 2.616480 6.680889 4.935236 6.251384 5.897448 7.433607 4.619959 3.400455 8.711572 7.492429 9.855589 8.796456 3.875800 2.154418 9.893181 3.399950 1.085993 2.153843 5.624369 6.558229 8.942937 6.670870 10.830677 9.064602 4.962025 2.465077 10.891274 4.296525 0.000000 0.7673363 0.2175320 0.1753647 -9.96907 -9.96780 -9.94026 -9.93581 -9.93564 -9.93503 -9.93380 -9.92225 -9.91306 -9.91159 -9.90913 -9.90876 -9.90730 -1.15930 -1.03959 -0.97533 -0.82313 -0.79547 -0.73099 -0.71781 -0.70865 -0.68832 -0.65438 -0.61279 -0.59738 -0.58849 -0.55723 -0.54039 -0.52909 -0.51567 -0.49304 -0.48056 -0.46579 -0.44331 -0.43304 -0.42780 -0.42244 -0.41416 -0.40927 -0.40008 -0.38683 -0.38290 -0.37976 -0.37176 -0.36491 -0.35385 -0.34036 -0.33141 -0.32403 -0.31581 -0.31255 -0.28894 -0.26302 -0.25489 -0.23975 -0.23550 -0.23141 -0.20895 -0.10682 -0.06826 -0.04725 -0.04209 -0.02670 0.04186 0.04731 0.06565 0.07864 0.08744 0.09120 0.09942 0.10850 0.12225 0.12951 0.13057 0.13788 0.14156 0.14403 0.15891 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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 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 1.13093 0.86135 1.02566 0.90591 1.28379 1.26096 1.39773 0.40996 0.39344 0.48882 1.13258 0.85899 0.97074 0.95409 1.24206 1.00593 1.12659 0.39381 0.25347 0.28933 1.13253 0.85913 0.97851 0.86523 1.33429 1.09724 0.93965 0.41697 0.21123 0.33222 1.17425 0.81394 0.76080 0.56685 0.93775 0.75820 0.93564 0.11558 0.05761 0.14164 1.17424 0.81396 0.76234 0.54328 0.87690 0.84290 0.91536 0.07114 0.06833 0.09953 1.17432 0.81392 0.75805 0.36727 0.91435 0.92156 0.78691 -0.16851 -0.16634 0.18994 1.17453 0.81372 0.79301 0.34888 0.93460 0.88409 0.68623 0.07617 0.07102 0.19281 1.17426 0.81386 0.75737 0.39399 0.90262 0.91671 0.83718 -0.06242 -0.20031 0.09109 1.17435 0.81402 0.75276 0.54325 0.91299 0.95430 0.76386 0.02872 0.22451 0.23395 1.17434 0.81402 0.75065 0.53158 0.94017 0.91789 0.77865 0.18842 0.06879 0.24034 1.17438 0.81411 0.75663 0.50499 0.94261 0.92159 0.76002 0.13536 -0.01818 0.22898 1.17438 0.81411 0.75575 0.50895 0.92013 0.94063 0.76515 -0.04090 0.15937 0.23588 1.17435 0.81396 0.75449 0.54438 0.91075 0.90677 0.81393 0.15989 0.03500 0.22103 1.17437 0.81398 0.75654 0.54121 0.87452 0.94443 0.80416 0.07130 0.17943 0.19259 1.17438 0.81413 0.75602 0.52096 0.93525 0.92428 0.76535 0.08629 0.03103 0.23308 1.17431 0.81410 0.75015 0.52928 0.88354 0.94336 0.82438 0.07406 0.19196 0.20408 1.17431 0.81410 0.75010 0.54377 0.92171 0.89844 0.82930 0.18581 0.03682 0.22110 1.17444 0.81397 0.78526 0.26664 0.82952 0.82618 0.86819 0.02420 -0.01674 0.10632 0.51954 0.22240 0.51814 0.21618 0.51617 0.21087 0.52100 0.24083 0.52003 0.24396 0.52045 0.24631 0.51931 0.22544 0.51342 0.20379 0.52028 0.24359 0.51392 0.22306 0.51351 0.22155 -0.5374 3.9198 0.2983 3.9677 -95.5960 -114.8281 -101.8399 -4.3567 -4.8617 4.2815 8.4920 -10.7401 2.2481 -4.3567 -4.8617 4.2815 -43.7406 61.8129 -0.2101 -23.4312 -23.2915 -11.9265 19.6035 -7.1688 3.9740 7.9418 -5320.2692 -1641.4569 -244.8109 -160.9459 -104.2925 -1.4593 26.8174 6.7092 -16.6448 -1234.3792 -1039.4779 -292.6809 59.9701 -12.5306 24.7480 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 0 231.1577031999999 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.747617 0.000000 6.411648 3.012589 0.000000 8.068700 1.506509 2.887727 0.000000 6.619080 1.515159 2.405667 1.514729 0.000000 9.033113 2.567419 4.320195 1.493685 2.625436 0.000000 5.699860 2.562720 1.268216 2.604574 1.513980 3.928105 0.000000 4.204529 3.763604 2.410599 3.957601 2.599979 5.122011 1.496722 0.000000 9.348072 2.958079 5.330509 2.537543 3.217798 1.418385 4.706626 5.707234 0.000000 9.889010 3.846452 4.992304 2.513848 3.744215 1.418143 4.810667 6.015598 2.449287 0.000000 10.437741 4.361528 6.649380 3.828491 4.561534 2.452748 6.032024 6.971636 1.410985 2.824760 0.000000 10.922465 5.008563 6.382749 3.814906 4.947261 2.455023 6.113829 7.225442 2.827576 1.412388 2.447401 0.000000 3.694214 4.165792 3.705773 4.532676 3.031756 5.448264 2.568216 1.422977 5.702459 6.466108 6.872120 7.516199 0.000000 3.690978 4.968751 2.826568 5.074119 3.877571 6.308704 2.500644 1.424188 7.031767 7.052733 8.289265 8.306350 2.454075 0.000000 11.176517 5.219113 7.101634 4.330567 5.282244 2.837121 6.636329 7.645553 2.450642 2.449110 1.415463 1.414204 7.696329 8.861513 0.000000 2.414591 5.550472 4.867493 5.934514 4.439197 6.806909 3.853188 2.461926 6.997187 7.782729 8.094149 8.779893 1.409602 2.835193 8.921353 0.000000 2.417361 6.179680 4.229705 6.358106 5.057486 7.515153 3.806829 2.463116 8.122539 8.275793 9.333171 9.465510 2.840221 1.405481 9.947384 2.474025 0.000000 1.404278 6.385513 5.038361 6.682985 5.244737 7.693043 4.295724 2.800253 8.071935 8.561375 9.212723 9.642439 2.415545 2.411763 9.939980 1.405966 1.408589 0.000000 8.370827 2.176412 2.492300 1.098487 2.208960 2.226186 2.715269 4.184471 3.477244 2.744829 4.659705 4.144968 5.046226 5.059072 4.930216 6.418702 6.425770 6.970350 0.000000 6.376170 2.191106 3.363794 2.235076 1.095869 2.807931 2.256964 2.809308 3.000175 3.967144 4.224156 4.956952 2.718713 4.199206 5.064446 4.056826 5.173217 5.077978 3.130682 0.000000 8.924952 2.572806 5.277754 2.742924 3.030761 2.172471 4.533159 5.417810 1.095983 3.436915 2.185126 3.922979 5.262971 6.801486 3.448251 6.528070 7.829105 7.676470 3.780561 2.710899 0.000000 9.893201 4.176901 4.663394 2.717122 3.962700 2.181103 4.725250 5.976346 3.443321 1.096914 3.921645 2.178504 6.638591 6.836243 3.442619 7.939482 8.101831 8.555379 2.514447 4.387895 4.341081 0.000000 10.851118 4.994317 7.484136 4.710095 5.269186 3.444367 6.771845 7.602123 2.174966 3.920393 1.095708 3.440352 7.329359 8.969793 2.179694 8.477022 9.937349 9.685290 5.612024 4.796333 2.517373 5.017242 0.000000 11.662552 5.974611 7.056746 4.688645 5.851872 3.446022 6.897440 8.007817 3.923176 2.176095 3.441452 1.095616 8.372983 8.993353 2.179995 9.608405 10.152388 10.396752 4.840397 5.908873 5.018472 2.505570 4.347202 0.000000 4.567776 3.704233 4.069132 4.167100 2.700333 4.887259 2.819776 2.194531 4.910618 6.011663 6.032533 6.956436 1.093769 3.453494 6.967462 2.156885 3.933706 3.402227 4.886307 2.080226 4.379209 6.356012 6.393054 7.881830 0.000000 4.591570 5.128403 2.463619 5.107392 4.158876 6.420350 2.660623 2.166568 7.316379 7.035799 8.590408 8.352673 3.435472 1.094515 9.053413 3.929340 2.180115 3.416642 4.855772 4.707223 7.180695 6.664767 9.358864 8.964271 4.347080 0.000000 12.082102 6.286403 8.186242 5.426173 6.350449 3.932742 7.707457 8.672783 3.443226 3.442019 2.182175 2.180479 8.658371 9.889628 1.095622 9.836697 10.939847 10.882710 6.007317 6.068291 4.355063 4.347602 2.512258 2.512404 7.898677 10.100480 0.000000 2.637523 6.146209 5.848354 6.596662 5.105366 7.320590 4.756355 3.463170 7.317749 8.338712 8.315353 9.223892 2.192792 3.928186 9.214791 1.093405 3.453893 2.170144 7.200613 4.535408 6.778569 8.606943 8.569537 10.081908 2.507573 5.022460 10.066618 0.000000 2.641929 7.122688 4.902291 7.255486 6.029971 8.447643 4.690597 3.464781 9.131015 9.131675 10.343496 10.342836 3.933359 2.190636 10.900645 3.453978 1.093504 2.173167 7.211276 6.215626 8.871614 8.866311 10.980630 10.974565 5.026667 2.546523 11.894639 4.338697 0.000000 1.0485096 0.1565338 0.1474130 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7265 LenP2D= 23926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -827.117167403541 -827.095582596670 0.021584806871 -827.281865017200 -0.186282420530 -827.334296207857 -0.052431190657 -827.369578270827 -0.035282062971 -827.372473915487 -0.002895644660 -827.372802058273 -0.000328142786 -827.372836985597 -0.000034927324 -827.372841576578 -0.000004590981 -827.372923063062 -0.000081486483 -827.372923122457 -0.000000059395 -827.372923266530 -0.000000144072 -827.372923383379 -0.000000116849 -827.372923401863 -0.000000018485 -827.372923402791 -0.000000000928 -827.372923402825 -0.000000000033 -827.372923402830 -0.000000000005 -827.372923403 17 8.246529426276e+02 -4.295410097810e+03 1.462111087066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11413610e-01 1.54216049e+00 1.17342984e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030835647 0.034292806 -0.005679713 -0.031926342 -0.060288700 -0.020819144 0.011330214 -0.032296729 -0.002107864 -0.005208335 0.037157659 -0.005646552 0.041024441 0.015201924 0.022992637 -0.002502871 -0.001632199 -0.004666221 -0.013670022 0.001291325 0.008774491 -0.006616128 0.000867665 -0.000501770 -0.003998215 -0.011147455 -0.002283440 0.008367868 0.005308871 -0.000897510 -0.008303736 -0.002761915 0.000758254 0.002248653 0.009766213 0.001590987 -0.002341471 0.013165020 0.002487560 0.013345072 -0.003151682 -0.005474287 -0.011528208 0.007252827 0.002653497 -0.003469067 0.014355884 0.008027625 0.011929588 -0.004684173 -0.008419943 -0.027559153 -0.030155957 0.005309489 0.005352951 0.000988626 -0.008024486 -0.006213416 0.001920448 0.009959841 0.003911539 -0.005779641 -0.000712806 0.006783064 0.002240306 -0.000838547 -0.005704386 -0.002976680 -0.000037652 0.000774283 0.006498383 0.001181134 -0.005561457 -0.000242691 0.002103209 -0.001968213 -0.005634811 0.000003235 -0.005470969 0.003916786 0.001256087 0.000668384 0.006075045 0.002189026 0.005470286 0.000452843 -0.003177137 0.060288700 0.013772863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.401999738595 -827.402024912049 -0.000025173453 -827.402024716447 0.000000195601 -827.402025036321 -0.000000319874 -827.402025057263 -0.000000020941 -827.402025060913 -0.000000003650 -827.402025061167 -0.000000000254 -827.402025061184 -0.000000000017 -827.402025061194 -0.000000000010 -827.402025061 9 8.233836386907e+02 -4.204911324812e+03 1.417816268917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 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 1.13099 0.86131 1.02707 0.91621 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0.19373 0.07356 1.17441 0.81401 0.75701 0.55893 0.90091 0.76367 0.93519 0.02779 0.19653 0.18580 1.17443 0.81417 0.75645 0.53147 0.87874 0.81532 0.90569 0.17841 0.19818 -0.01660 1.17434 0.81411 0.74945 0.55081 0.89680 0.81121 0.92611 0.04700 0.23509 0.17864 1.17434 0.81412 0.75038 0.55843 0.94742 0.79904 0.88630 0.14675 0.20848 0.08456 1.17458 0.81394 0.78684 0.32435 0.74912 0.80981 0.91248 -0.00091 0.14998 -0.05525 0.50901 0.21769 0.51673 0.25024 0.51248 0.22592 0.51506 0.24668 0.51574 0.25539 0.51570 0.25454 0.51617 0.24670 0.50823 0.20678 0.51556 0.25283 0.50857 0.22821 0.50841 0.22668 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 F O O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.192082 -0.268896 -0.211417 -0.264219 -0.240775 0.461845 0.160726 0.312023 -0.370353 -0.406390 -0.231010 -0.226551 -0.300791 -0.314247 -0.236256 -0.383550 -0.369817 0.335051 0.273306 0.233028 0.261599 0.238265 0.228876 0.229759 0.237133 0.284994 0.231613 0.263222 0.264912 0.00000 -3.11305273e-01 1.23894400e+00 3.46638949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7913 3.1491 0.8811 3.3644 -98.2366 -112.9324 -95.7724 -8.3672 -2.5987 -1.7057 4.0772 -10.6186 6.5414 -8.3672 -2.5987 -1.7057 -73.7980 -1.9433 8.9117 -5.9526 13.9280 -41.9209 -14.8521 8.9505 0.7267 0.8828 -7644.6400 -683.3460 -801.0410 -212.0196 -713.7580 174.1633 -103.4370 -346.3949 -96.4514 -1381.7201 -1322.9678 -257.3376 -68.5117 -111.1324 50.1022 0 -827.4020251 5.397E-9 1.013E-5 3.0313053,-7.8946675,4.8633622,-6.2208203,-1.9320676,-1.2681832 C01 [X(C15H11F1O2)] -0.3113053 1.238944 0.3466389 @ -0.000019385 -0.000009596 -0.000005859 0.000012163 -0.000014160 0.000017901 -0.000000952 -0.000012853 -0.000008198 0.000025782 0.000006533 -0.000033065 -0.000025507 -0.000001595 0.000014772 -0.000012979 0.000010062 0.000012912 0.000008393 0.000008611 -0.000000205 -0.000031376 -0.000001175 0.000012204 -0.000001302 -0.000003609 0.000004676 0.000007069 -0.000006734 0.000000994 -0.000001358 0.000004147 -0.000005298 -0.000003558 -0.000000530 -0.000000929 0.000002510 -0.000002900 -0.000007890 0.000031632 0.000001607 0.000001001 -0.000001225 0.000001394 0.000001076 -0.000004973 -0.000003691 -0.000005529 -0.000009517 -0.000010267 -0.000006205 0.000028316 0.000020419 0.000009672 -0.000007352 0.000000324 0.000001714 0.000002484 0.000005074 -0.000000466 0.000003208 0.000003286 -0.000001088 -0.000001866 0.000000475 -0.000001326 0.000000980 0.000000974 0.000001621 0.000000949 -0.000000243 -0.000002154 0.000003720 0.000004871 0.000003385 -0.000006185 -0.000002489 -0.000001511 -0.000000373 -0.000000361 -0.000000156 0.000001470 0.000002818 0.000000574 -0.000000767 -0.000000393 -0.000002626 231.1577031999999 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149512 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1577031999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8004.inp" -scrdir="/scratch/" chk=000149512-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 000149512 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000153 0.000047 0.084560 0.031812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.544184e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.3094139660 202 476 202 63 63 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 29 29 29 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 0 231.1577031999999 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.747616 0.000000 6.411649 3.012589 0.000000 8.068699 1.506508 2.887726 0.000000 6.619081 1.515159 2.405667 1.514728 0.000000 9.033113 2.567419 4.320195 1.493686 2.625436 0.000000 5.699860 2.562720 1.268216 2.604574 1.513980 3.928105 0.000000 4.204529 3.763604 2.410599 3.957600 2.599979 5.122011 1.496721 0.000000 9.348071 2.958079 5.330508 2.537543 3.217797 1.418384 4.706626 5.707234 0.000000 9.889009 3.846452 4.992303 2.513849 3.744214 1.418143 4.810667 6.015597 2.449288 0.000000 10.437740 4.361528 6.649380 3.828492 4.561534 2.452748 6.032024 6.971635 1.410986 2.824760 0.000000 10.922465 5.008563 6.382748 3.814906 4.947260 2.455022 6.113829 7.225442 2.827576 1.412388 2.447401 0.000000 3.694215 4.165791 3.705772 4.532675 3.031756 5.448264 2.568215 1.422977 5.702459 6.466107 6.872120 7.516198 0.000000 3.690978 4.968750 2.826569 5.074118 3.877571 6.308705 2.500644 1.424188 7.031766 7.052732 8.289265 8.306350 2.454075 0.000000 11.176517 5.219114 7.101634 4.330568 5.282244 2.837121 6.636329 7.645553 2.450642 2.449111 1.415463 1.414205 7.696329 8.861513 0.000000 2.414590 5.550472 4.867494 5.934514 4.439198 6.806909 3.853188 2.461927 6.997187 7.782729 8.094149 8.779894 1.409603 2.835192 8.921354 0.000000 2.417361 6.179680 4.229705 6.358106 5.057486 7.515154 3.806829 2.463116 8.122539 8.275793 9.333171 9.465510 2.840221 1.405482 9.947385 2.474024 0.000000 1.404279 6.385513 5.038361 6.682984 5.244737 7.693043 4.295723 2.800253 8.071935 8.561375 9.212723 9.642438 2.415545 2.411762 9.939980 1.405966 1.408589 0.000000 8.370827 2.176412 2.492300 1.098487 2.208960 2.226187 2.715269 4.184471 3.477244 2.744828 4.659705 4.144968 5.046226 5.059073 4.930216 6.418702 6.425771 6.970350 0.000000 6.376169 2.191107 3.363794 2.235076 1.095870 2.807932 2.256964 2.809307 3.000175 3.967144 4.224156 4.956952 2.718713 4.199206 5.064447 4.056826 5.173217 5.077977 3.130683 0.000000 8.924952 2.572807 5.277754 2.742923 3.030760 2.172470 4.533159 5.417809 1.095982 3.436915 2.185126 3.922979 5.262970 6.801485 3.448251 6.528070 7.829105 7.676470 3.780560 2.710899 0.000000 9.893201 4.176901 4.663394 2.717123 3.962699 2.181103 4.725251 5.976345 3.443321 1.096914 3.921645 2.178503 6.638591 6.836243 3.442619 7.939483 8.101831 8.555379 2.514447 4.387896 4.341080 0.000000 10.851117 4.994317 7.484136 4.710095 5.269185 3.444367 6.771845 7.602122 2.174966 3.920394 1.095708 3.440352 7.329358 8.969792 2.179695 8.477022 9.937349 9.685290 5.612023 4.796333 2.517372 5.017242 0.000000 11.662551 5.974611 7.056746 4.688646 5.851871 3.446021 6.897440 8.007816 3.923177 2.176095 3.441452 1.095616 8.372983 8.993353 2.179995 9.608406 10.152389 10.396751 4.840397 5.908874 5.018472 2.505570 4.347202 0.000000 4.567776 3.704233 4.069132 4.167100 2.700334 4.887259 2.819776 2.194531 4.910618 6.011663 6.032533 6.956436 1.093769 3.453494 6.967463 2.156885 3.933705 3.402226 4.886307 2.080225 4.379209 6.356012 6.393053 7.881830 0.000000 4.591570 5.128402 2.463619 5.107392 4.158876 6.420351 2.660623 2.166568 7.316379 7.035799 8.590408 8.352674 3.435471 1.094515 9.053414 3.929340 2.180114 3.416641 4.855773 4.707223 7.180695 6.664768 9.358864 8.964271 4.347079 0.000000 12.082102 6.286403 8.186242 5.426173 6.350448 3.932741 7.707457 8.672783 3.443226 3.442020 2.182175 2.180480 8.658371 9.889628 1.095622 9.836698 10.939847 10.882710 6.007317 6.068292 4.355063 4.347602 2.512259 2.512404 7.898677 10.100480 0.000000 2.637523 6.146208 5.848354 6.596662 5.105366 7.320590 4.756355 3.463170 7.317749 8.338711 8.315353 9.223892 2.192792 3.928186 9.214791 1.093405 3.453893 2.170144 7.200613 4.535408 6.778569 8.606942 8.569536 10.081908 2.507573 5.022460 10.066618 0.000000 2.641930 7.122688 4.902291 7.255486 6.029971 8.447643 4.690597 3.464781 9.131015 9.131675 10.343496 10.342837 3.933359 2.190636 10.900645 3.453978 1.093504 2.173167 7.211276 6.215626 8.871614 8.866311 10.980630 10.974565 5.026667 2.546523 11.894639 4.338697 0.000000 C15H11FO2 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 0 231.1577031999999 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,18,7,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:29FOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s5;s7;s6;s6;s9;s10;s8;s8;s11s12;s13;s14;s1s16s17;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0485096 0.1565338 0.1474130 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= 8515 NPrTT= 44367 LenC2= 7265 LenP2D= 23926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.85D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -827.167767585961 -827.239163717078 -0.071396131118 -827.302167599185 -0.063003882107 -826.852970113163 0.449197486022 -827.365619618273 -0.512649505110 -827.400687959089 -0.035068340816 -827.401820730601 -0.001132771511 -827.401875163575 -0.000054432974 -827.401903069982 -0.000027906407 -827.401906902638 -0.000003832656 -827.402048301645 -0.000141399008 -827.402048478413 -0.000000176767 -827.402048460376 0.000000018037 -827.402048725292 -0.000000264916 -827.402048739768 -0.000000014476 -827.402048740128 -0.000000000360 -827.402048740211 -0.000000000082 -827.402048740236 -0.000000000025 -827.402048740 18 8.233835779610e+02 -4.204911565763e+03 1.417816525096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388150. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 5.08D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.38D+02 3.63D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 6.93D-01 9.77D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 3.52D-04 1.50D-03. 76 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 5.92D-08 2.84D-05. 12 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 5.23D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.37D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.125 -3.963 155.234 -4.089 -20.168 105.582 411.800 7.096 349.796 -6.282 -57.763 208.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1638.500S 2017-07-30T13:19:11.000+02:00 -24.29443 -18.79313 -18.77012 -10.01714 -10.00713 -9.97301 -9.97154 -9.94731 -9.94477 -9.94199 -9.94052 -9.93931 -9.92853 -9.91751 -9.91644 -9.91599 -9.91564 -9.91390 -1.12400 -0.98610 -0.95881 -0.81526 -0.78732 -0.72379 -0.71511 -0.70348 -0.68422 -0.65695 -0.61088 -0.59237 -0.57847 -0.55746 -0.53478 -0.51760 -0.50416 -0.48560 -0.46839 -0.45293 -0.43478 -0.42257 -0.41974 -0.41344 -0.41178 -0.40559 -0.39557 -0.38470 -0.38198 -0.36879 -0.36791 -0.35316 -0.34919 -0.34059 -0.32820 -0.32307 -0.31616 -0.30853 -0.29380 -0.26300 -0.24792 -0.24318 -0.23620 -0.23026 -0.21285 -0.11985 -0.07195 -0.05583 -0.04759 -0.03438 0.03068 0.03899 0.04822 0.07786 0.09028 0.09297 0.09639 0.10280 0.11074 0.12477 0.12842 0.13425 0.13775 0.14373 0.15078 0.16029 0.16821 0.18144 0.18991 0.19451 0.20922 0.22018 0.22436 0.23681 0.24317 0.25139 0.26090 0.26198 0.27347 0.28163 0.28273 0.29511 0.29795 0.30609 0.32181 0.32311 0.32584 0.32899 0.33461 0.33796 0.34996 0.35358 0.35947 0.36490 0.36659 0.37269 0.37957 0.38436 0.38574 0.38974 0.39567 0.39789 0.40188 0.40956 0.41530 0.42263 0.43485 0.44813 0.45260 0.47303 0.47677 0.47945 0.49355 0.50781 0.51452 0.53757 0.56068 0.57109 0.59331 0.60194 0.61522 0.61938 0.62671 0.64067 0.65279 0.67296 0.70442 0.71691 0.73473 0.74761 0.76770 0.79953 0.82230 0.83637 0.87034 0.87841 0.87895 0.90246 0.90640 0.91592 0.93158 0.93865 0.94821 0.96144 0.97924 0.99941 1.00733 1.02515 1.03660 1.08157 1.09164 1.11180 1.12401 1.15577 1.18370 1.21434 1.24174 1.27310 1.30427 1.34207 1.39422 1.43280 1.47899 1.61385 1.70150 1.90918 22.23331 22.33968 22.44231 22.49911 22.53484 22.53733 22.54454 22.58648 22.62284 22.65421 22.66293 22.67008 22.67554 22.74254 22.76586 41.48530 41.53524 52.96896 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 F O O C C C C C C C C C C C C C C C H H H H H H H H H H H -0.192094 -0.268916 -0.211428 -0.264080 -0.240805 0.461952 0.160809 0.311933 -0.370433 -0.406598 -0.231047 -0.226499 -0.300822 -0.314194 -0.236253 -0.383551 -0.369803 0.335040 0.273286 0.233031 0.261606 0.238328 0.228916 0.229739 0.237132 0.284989 0.231612 0.263237 0.264913 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 F O O C C C C C C C C C C C C C C C -0.192094 -0.268916 -0.211428 0.009206 -0.007774 0.461952 0.160809 0.311933 -0.108827 -0.168269 -0.002131 0.003240 -0.063690 -0.029205 -0.004641 -0.120313 -0.104890 0.335040 0.00000 3.09425762e-01 -1.03648620e+00 -7.63187327e-01 2.52125232e+02 -3.96319319e+00 1.55234494e+02 -4.08938963e+00 -2.01680615e+01 1.05581919e+02 -5.2133 -0.0008 -0.0007 -0.0003 3.3758 8.3297 10.4922 27.5797 37.9786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8416 27.5346 37.4150 69.0622 96.9814 103.7161 153.1902 194.5847 250.8995 263.7074 296.4713 344.2776 375.4965 389.4333 402.5082 409.7946 453.2796 495.4372 530.6056 573.8871 596.2462 614.9249 624.1846 668.6109 702.4670 726.1763 750.4482 755.7888 786.1631 799.6267 817.6650 821.8475 850.8863 855.1798 858.8214 925.4433 951.8081 978.4412 986.3407 988.5329 992.0505 998.0590 1006.1038 1026.6628 1057.4754 1083.6083 1094.8390 1110.5620 1158.5504 1173.1947 1176.6022 1185.2716 1208.2834 1233.5985 1236.3599 1294.0859 1307.2070 1330.9550 1374.4308 1384.1748 1391.7989 1414.5245 1443.4163 1487.2975 1492.8872 1558.8547 1592.7315 1596.7839 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