Gaussian 09 GINC-KIMIK2073 CBGUSER 000019695 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31718.inp" -scrdir="/scratch/" chk=000019695.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 000019695 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 4 6 7 12 5 13 14 15 16 17 18 19 20 21 10 22 23 11 24 25 26 27 28 29 30 31 1.4333 1.4214 1.433 1.4213 1.5414 1.529 1.531 1.097 1.5367 1.0982 1.0934 1.0962 1.0942 1.0954 1.0952 1.0952 1.0952 1.0954 1.5138 1.0955 1.0952 1.5138 1.0951 1.0914 1.0935 1.0951 1.095 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 4 4 4 6 6 7 3 3 3 5 5 13 1 1 1 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 1 1 1 10 10 22 2 2 2 11 11 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 7 12 7 12 12 5 13 14 13 14 14 2 4 15 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 112.3183 112.964 112.3092 109.7385 109.0084 109.7458 108.2499 107.6647 114.8544 108.9774 105.9046 108.8016 111.4302 106.5228 110.675 107.8063 109.3109 108.6273 109.0328 111.3872 111.3619 110.7386 111.308 107.0728 108.2552 107.9333 110.8106 110.7866 111.384 107.6608 108.0695 107.9868 109.0064 109.6488 110.3462 109.7523 109.1153 108.959 109.0145 110.054 112.1847 110.2534 105.5323 109.7091 110.9642 110.612 110.6044 108.8406 108.8227 106.8825 111.0351 110.7016 110.5473 108.8313 108.7444 106.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 15 10 22 23 1 4 15 11 24 25 5 13 14 5 13 14 5 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 15 1 2 15 1 2 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -61.3231 -179.9943 58.7809 179.9977 -59.8351 60.1872 -178.1751 -60.0033 61.5546 179.9999 -58.9639 63.4865 -58.9867 178.6761 64.4271 178.6555 56.3183 -57.9307 60.9719 -61.3653 -175.6143 65.6631 -175.3125 -55.2406 -171.9833 -52.9589 67.113 -54.7352 64.2892 -175.6389 -57.8936 -177.3281 62.4496 178.2376 58.8031 -61.4193 60.6241 -58.8104 -179.0328 -58.8811 -178.8542 61.0402 63.5509 -56.4222 -176.5278 -179.2958 60.7311 -59.3745 179.8336 -59.2633 58.9582 59.7302 -179.3667 -61.1452 -59.5971 61.3061 179.5275 -179.9897 -58.9906 59.2247 59.0959 -179.9049 -61.6896 -59.3057 61.6934 179.9087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5382 LenP2D= 17937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.17D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00203 0.00354 0.00359 0.00379 0.00545 0.00584 0.00870 0.01276 0.01394 0.03407 0.03545 0.04712 0.04804 0.04887 0.05261 0.05430 0.05481 0.05501 0.05524 0.05533 0.05586 0.05720 0.05744 0.05763 0.05791 0.05813 0.05964 0.06614 0.08661 0.09825 0.10646 0.11242 0.12513 0.13584 0.13897 0.15608 0.15930 0.15994 0.16000 0.16000 0.16003 0.16008 0.16010 0.16013 0.16026 0.16050 0.16175 0.16853 0.17094 0.19755 0.20324 0.21585 0.21955 0.22943 0.23836 0.26420 0.28916 0.29341 0.29615 0.30351 0.31011 0.31286 0.33826 0.33925 0.33985 0.34062 0.34192 0.34194 0.34207 0.34217 0.34219 0.34229 0.34236 0.34237 0.34241 0.34249 0.34326 0.34383 0.34399 0.34514 0.34662 0.34982 0.38368 0.41510 0.41840 0.43796 RFO step: Lambda=-6.54622829D-08. 1 2 3 0.00235866 0.00000398 0.00000000 0.00000248 0.00000031 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.71980 2.79367 2.79813 2.78075 2.93121 2.92599 2.92282 2.09300 2.89576 2.09079 2.09645 2.11562 2.08934 2.08994 2.09374 2.09004 2.09024 2.09349 2.88680 2.10458 2.09129 2.88915 2.10438 2.10177 2.08913 2.08549 2.08594 2.08913 2.08534 2.08593 1.98719 1.98560 1.95967 1.91884 1.86974 1.92804 1.89077 1.89457 2.00557 1.91779 1.91447 1.86201 1.88776 1.87105 1.89328 1.87788 1.92223 1.92740 1.87837 1.96386 1.95570 1.93188 1.93400 1.87444 1.88560 1.87930 1.94154 1.93874 1.93568 1.88389 1.88173 1.87977 1.87214 1.90409 1.90262 1.94143 1.94976 1.89307 1.87385 1.91752 1.92592 1.93658 1.92853 1.88190 1.92635 1.92480 1.93360 1.89336 1.89543 1.88927 1.92919 1.92619 1.92841 1.89559 1.89625 1.88722 -1.12394 3.07396 0.92767 -3.06830 -0.96350 1.10090 2.53751 -1.69171 0.45810 -3.08705 -0.97939 1.09335 -1.11462 3.06888 1.01619 3.01459 0.91491 -1.13778 0.95908 -1.14060 3.08989 1.08014 -3.11115 -1.02742 -3.05423 -0.96234 1.12139 -0.98115 1.11074 -3.08871 -1.00357 -3.10260 1.09067 3.10726 1.00822 -1.08169 1.03649 -1.06255 3.13072 -1.07702 -3.14043 1.04349 1.05313 -1.01029 -3.10955 3.06098 0.99756 -1.10170 -3.13540 -1.04361 1.04773 1.06682 -3.12458 -1.03324 -1.05141 1.04038 3.13172 3.14095 -1.04495 1.04140 1.04537 -3.14053 -1.05418 -1.04111 1.05618 -3.14066 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00035 0.00023 0.00027 0.00015 0.00004 -0.00002 -0.00002 0.00008 -0.00005 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00005 0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00012 -0.00004 -0.00001 0.00004 -0.00009 -0.00001 0.00022 -0.00004 -0.00009 -0.00009 0.00002 -0.00003 -0.00022 0.00016 0.00012 0.00011 -0.00016 -0.00002 -0.00005 -0.00002 0.00006 -0.00002 0.00007 -0.00004 0.00002 0.00004 0.00001 -0.00003 -0.00003 -0.00001 -0.00006 -0.00012 -0.00012 0.00005 0.00017 0.00006 -0.00004 -0.00024 -0.00013 0.00012 0.00015 0.00012 0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00004 -0.00004 -0.00005 -0.00002 -0.00006 -0.00016 -0.00031 0.00015 0.00011 0.00005 0.00216 0.00229 0.00222 0.00010 0.00008 0.00001 0.00014 0.00014 0.00025 0.00004 0.00004 0.00015 0.00008 0.00008 0.00020 0.00080 0.00073 0.00070 0.00085 0.00078 0.00075 0.00080 0.00073 0.00070 0.00032 0.00032 0.00030 0.00017 0.00017 0.00016 0.00027 0.00027 0.00026 -0.00041 -0.00030 -0.00016 -0.00039 -0.00028 -0.00014 -0.00046 -0.00035 -0.00021 -0.00023 -0.00023 -0.00024 -0.00009 -0.00008 -0.00009 -0.00032 -0.00032 -0.00033 -0.00027 -0.00027 -0.00026 -0.00002 -0.00003 -0.00001 -0.00036 -0.00036 -0.00035 -0.00010 -0.00006 -0.00003 -0.00009 -0.00014 -0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00013 -0.00004 0.00006 0.00011 -0.00002 0.00002 -0.00011 0.00000 -0.00011 0.00007 0.00010 0.00006 -0.00005 -0.00013 0.00004 0.00014 0.00006 -0.00005 -0.00006 -0.00002 0.00006 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00006 -0.00001 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0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00015 -0.00001 -0.00008 0.00005 0.00014 -0.00011 0.00000 0.00011 -0.00004 -0.00020 -0.00002 0.00012 0.00003 -0.00027 0.00003 0.00016 0.00025 -0.00010 -0.00007 -0.00011 -0.00004 0.00012 -0.00002 0.00005 0.00000 0.00003 -0.00001 0.00007 -0.00005 -0.00004 -0.00001 -0.00003 -0.00008 -0.00012 0.00002 0.00016 0.00004 -0.00003 -0.00026 0.00004 0.00009 -0.00004 0.00019 0.00003 0.00006 0.00000 -0.00002 -0.00001 -0.00007 0.00005 0.00008 0.00000 0.00001 -0.00010 -0.00005 -0.00021 -0.00037 -0.00040 0.00015 0.00011 0.00004 0.00395 0.00397 0.00397 -0.00093 -0.00099 -0.00089 0.00152 0.00151 0.00161 0.00140 0.00138 0.00149 0.00141 0.00139 0.00150 0.00163 0.00150 0.00155 0.00162 0.00149 0.00154 0.00164 0.00151 0.00156 0.00062 0.00067 0.00064 0.00059 0.00063 0.00061 0.00064 0.00069 0.00066 -0.00079 -0.00062 -0.00061 -0.00078 -0.00061 -0.00061 -0.00070 -0.00053 -0.00053 -0.00031 -0.00027 -0.00032 -0.00021 -0.00017 -0.00022 -0.00038 -0.00034 -0.00039 -0.00084 -0.00074 -0.00075 -0.00055 -0.00045 -0.00046 -0.00082 -0.00073 -0.00074 2.71958 2.79396 2.79834 2.78092 2.93122 2.92599 2.92281 2.09301 2.89579 2.09076 2.09647 2.11566 2.08933 2.08994 2.09373 2.09006 2.09024 2.09350 2.88677 2.10454 2.09120 2.88916 2.10431 2.10172 2.08913 2.08550 2.08595 2.08911 2.08533 2.08594 1.98718 1.98546 1.95966 1.91876 1.86979 1.92819 1.89066 1.89457 2.00568 1.91775 1.91428 1.86199 1.88789 1.87108 1.89301 1.87791 1.92239 1.92765 1.87827 1.96379 1.95559 1.93184 1.93412 1.87442 1.88565 1.87930 1.94157 1.93873 1.93575 1.88384 1.88169 1.87976 1.87211 1.90401 1.90250 1.94144 1.94992 1.89311 1.87382 1.91726 1.92596 1.93666 1.92850 1.88209 1.92639 1.92486 1.93360 1.89334 1.89542 1.88920 1.92924 1.92627 1.92841 1.89560 1.89615 1.88717 -1.12415 3.07358 0.92726 -3.06815 -0.96339 1.10094 2.54146 -1.68774 0.46207 -3.08798 -0.98038 1.09247 -1.11310 3.07039 1.01780 3.01599 0.91629 -1.13629 0.96049 -1.13921 3.09139 1.08177 -3.10966 -1.02587 -3.05261 -0.96085 1.12293 -0.97951 1.11225 -3.08715 -1.00294 -3.10193 1.09132 3.10785 1.00886 -1.08108 1.03713 -1.06186 3.13138 -1.07781 -3.14105 1.04288 1.05234 -1.01090 -3.11016 3.06027 0.99703 -1.10223 -3.13571 -1.04388 1.04741 1.06661 -3.12475 -1.03346 -1.05179 1.04004 3.13133 3.14012 -1.04568 1.04065 1.04482 -3.14098 -1.05464 -1.04193 1.05545 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.008468 0.002358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.936109e-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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 4 6 7 12 5 13 14 15 16 17 18 19 20 21 10 22 23 11 24 25 26 27 28 29 30 31 1.4393 1.4783 1.4807 1.4715 1.5511 1.5484 1.5467 1.1076 1.5324 1.1064 1.1094 1.1195 1.1056 1.106 1.108 1.106 1.1061 1.1078 1.5276 1.1137 1.1067 1.5289 1.1136 1.1122 1.1055 1.1036 1.1038 1.1055 1.1035 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 4 4 4 6 6 7 3 3 3 5 5 13 1 1 1 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 1 1 1 10 10 22 2 2 2 11 11 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 6 7 12 7 12 12 5 13 14 13 14 14 2 4 15 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 113.8574 113.7667 112.2806 109.9416 107.1283 110.4688 108.3333 108.5508 114.9105 109.8812 109.6912 106.6853 108.1609 107.2032 108.477 107.5947 110.1355 110.4319 107.6227 112.521 112.0534 110.6888 110.8102 107.3975 108.037 107.6757 111.2422 111.0819 110.906 107.9388 107.815 107.7028 107.2659 109.0961 109.0122 111.2356 111.713 108.4652 107.3635 109.8658 110.347 110.9577 110.4968 107.8249 110.3718 110.2831 110.7871 108.4814 108.6002 108.2473 110.5346 110.3626 110.4895 108.6092 108.647 108.1295 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 5 5 5 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 15 10 22 23 1 4 15 11 24 25 5 13 14 5 13 14 5 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 15 1 2 15 1 2 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -64.3969 176.1247 53.1515 -175.8007 -55.2042 63.0772 145.3886 -96.9278 26.2472 -176.8751 -56.1148 62.6446 -63.8633 175.8339 58.2235 172.7233 52.4205 -65.1899 54.9511 -65.3517 177.0378 61.8877 -178.2559 -58.8666 -174.9946 -55.1382 64.2511 -56.2158 63.6406 -176.9701 -57.5001 -177.7659 62.4908 178.0327 57.767 -61.9763 59.3863 -60.8795 179.3772 -61.7085 -179.9335 59.7875 60.3398 -57.8852 -178.1642 175.381 57.156 -63.123 -179.6452 -59.7947 60.0304 61.1241 -179.0254 -59.2003 -60.2412 59.6093 179.4344 179.9633 -59.871 59.6679 59.8953 -179.9391 -60.4002 -59.6512 60.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357572 0.000000 2.953758 3.818238 0.000000 2.400567 2.412773 1.541351 0.000000 1.433302 1.432989 2.593864 1.536659 0.000000 3.586235 4.401037 1.529042 2.550104 3.093972 0.000000 4.335654 4.921983 1.531019 2.512716 3.918108 2.502756 0.000000 1.421356 2.824884 4.280371 3.699324 2.371053 4.627239 5.720532 0.000000 3.638214 1.421275 4.286101 2.840715 2.379645 4.698908 5.151358 4.149102 0.000000 2.390293 4.200863 5.087622 4.782789 3.694252 5.517062 6.447000 1.513848 5.583136 0.000000 4.744192 2.390310 5.715450 4.210194 3.699254 6.210642 6.485402 5.011888 1.513800 6.365092 0.000000 2.635198 4.131198 1.097014 2.163485 2.844484 2.142894 2.136999 3.929001 4.895886 4.436169 6.264001 0.000000 2.665154 2.622550 2.163963 1.098202 2.157579 3.487397 2.707419 3.990559 3.151373 4.901574 4.263883 2.492081 0.000000 3.363600 2.694253 2.120123 1.093387 2.187366 2.772336 2.670890 4.538258 2.531780 5.750813 3.904296 3.031310 1.756282 0.000000 2.072508 2.068758 2.879923 2.188985 1.096236 2.795673 4.281530 2.616110 2.644533 4.007405 4.024680 3.240712 3.080083 2.544763 0.000000 3.152025 4.174245 2.180360 2.861436 2.823690 1.094158 3.464118 3.927503 4.636015 4.819095 6.123902 2.460889 3.849480 3.241964 2.275307 0.000000 4.408319 5.464197 2.173526 3.500739 4.120267 1.095448 2.696806 5.422187 5.787522 6.118396 7.297913 2.513700 4.316283 3.736249 3.830535 1.760958 0.000000 4.225955 4.479800 2.180450 2.779591 3.384204 1.095165 2.819268 5.220626 4.438335 6.292100 5.929238 3.066208 3.780390 2.559712 2.951841 1.774061 1.771493 0.000000 4.475076 5.013098 2.176013 2.744272 4.189710 3.464412 1.095233 5.895588 5.316587 6.518630 6.505201 2.483334 2.478520 3.009004 4.787793 4.317804 3.712613 3.821093 0.000000 4.994384 5.878985 2.175688 3.475015 4.751892 2.743796 1.095201 6.332481 6.168355 6.905717 7.539881 2.471152 3.710455 3.689645 5.005489 3.717852 2.479294 3.183414 1.768280 0.000000 4.955503 5.083574 2.183327 2.789905 4.239513 2.773959 1.095405 6.306827 5.004831 7.205274 6.303128 3.063926 3.086351 2.491760 4.491002 3.810320 3.041323 2.647290 1.773044 1.772089 0.000000 2.065836 3.211933 4.466265 4.026518 2.625926 4.440037 5.982785 1.095548 4.326883 2.147778 5.276835 4.225934 4.566577 4.736489 2.390867 3.558356 5.208894 4.962224 6.341613 6.529678 6.489278 0.000000 2.074159 2.488435 4.931916 4.039480 2.639029 5.372969 6.302970 1.095180 3.792418 2.139393 4.355942 4.708826 4.199872 4.755094 2.989962 4.738689 6.264101 5.824451 6.386960 7.034801 6.792957 1.783050 0.000000 3.966663 2.070432 4.461785 3.231027 2.636224 4.505824 5.416296 4.340401 1.095099 5.844719 2.153735 5.145983 3.833323 2.811769 2.425731 4.335285 5.584132 4.100854 5.783579 6.353463 5.189467 4.237292 4.090963 0.000000 4.002922 2.093432 3.940889 2.522494 2.701015 4.499423 4.512021 4.806000 1.091354 6.172018 2.089843 4.685064 2.719043 1.920037 3.089321 4.693323 5.538846 4.152774 4.618175 5.570371 4.231600 5.054145 4.580553 1.787849 0.000000 3.346744 4.858240 6.100995 5.743730 4.519235 6.403999 7.498409 2.161515 6.198535 1.093537 6.838958 5.485642 5.899252 6.656282 4.699676 5.606995 7.003828 7.133915 7.598903 7.952877 8.224744 2.494315 2.483652 6.385739 6.908267 0.000000 2.651192 4.355082 5.272705 4.893294 3.997401 5.972566 6.483381 2.158273 5.776169 1.095079 6.445118 4.557277 4.764123 5.904364 4.559802 5.433241 6.572796 6.766934 6.370085 6.975207 7.290568 3.062414 2.490268 6.224605 6.272545 1.780017 0.000000 2.648681 4.805893 4.853208 4.890443 3.995609 5.168662 6.184275 2.158142 6.143225 1.095034 7.098617 4.069011 5.093108 5.898152 4.203494 4.462730 5.597424 6.059317 6.332153 6.479298 7.020717 2.498817 3.056220 6.328321 6.630009 1.779781 1.759201 0.000000 5.696327 3.347444 6.307874 4.852944 4.527719 6.703228 6.934749 6.017139 2.162493 7.409352 1.093717 6.982147 4.957773 4.323618 4.729242 6.699415 7.772602 6.256919 6.995300 7.991335 6.586210 6.191512 5.401676 2.498736 2.426075 7.881177 7.520324 8.106372 0.000000 4.859807 2.650471 5.896902 4.355933 3.999814 6.632994 6.551340 5.204636 2.159336 6.413038 1.095056 6.354214 4.127295 4.166684 4.572555 6.621063 7.696636 6.455861 6.386832 7.629532 6.442194 5.674989 4.494002 3.067251 2.437898 6.928666 6.305575 7.190400 1.780041 0.000000 4.874851 2.649976 6.304255 4.836696 3.998579 6.694558 7.243853 4.823581 2.157421 6.143167 1.095085 6.750994 4.956225 4.674595 4.205691 6.434648 7.789507 6.476043 7.305664 8.264260 7.143521 5.015887 4.025691 2.508708 3.018513 6.450513 6.293057 6.965523 1.779098 1.758980 0.000000 0.9130626 0.7481836 0.4590463 -9.88885 -9.88099 -9.87909 -9.87367 -9.87137 -9.87057 -0.97736 -0.92602 -0.73342 -0.69910 -0.67612 -0.63651 -0.61036 -0.57275 -0.54624 -0.53108 -0.49639 -0.46091 -0.45650 -0.42482 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85938 0.94151 0.90619 1.17044 1.00722 1.26720 0.34912 0.19679 0.42386 1.13227 0.85944 0.93686 0.90105 1.13992 1.01214 1.30462 0.34295 0.18096 0.43488 1.17430 0.81418 0.72456 0.53322 0.85130 0.91229 0.86278 0.02447 0.14069 0.01343 1.17425 0.81410 0.72637 0.62673 0.86803 0.90183 0.91641 0.06120 0.15832 0.18734 1.17449 0.81398 0.75840 0.51366 0.81189 0.75102 0.94041 0.04402 -0.01136 0.17147 1.17423 0.81430 0.72657 0.68511 0.92199 0.91980 0.88046 0.23885 0.23306 0.14217 1.17424 0.81427 0.72689 0.68397 0.89841 0.90650 0.91336 0.18644 0.19969 0.21412 1.17431 0.81423 0.74733 0.56701 0.83896 0.86924 0.91801 0.11176 0.04009 0.13252 1.17431 0.81426 0.74734 0.56407 0.94529 0.74523 0.93824 0.10932 0.02941 0.15213 1.17419 0.81432 0.72774 0.66940 0.92979 0.87911 0.92542 0.21816 0.14053 0.21804 1.17419 0.81432 0.72732 0.67128 0.88697 0.91671 0.93039 0.15133 0.19533 0.22808 0.51941 0.23630 0.51358 0.25521 0.52025 0.28380 0.52637 0.29245 0.51780 0.25576 0.51529 0.26893 0.51533 0.28257 0.51595 0.26586 0.51562 0.26691 0.51530 0.28357 0.52381 0.30123 0.51907 0.25653 0.52265 0.29195 0.52554 0.27901 0.51321 0.28092 0.51246 0.25646 0.51338 0.26505 0.51320 0.28221 0.51225 0.25672 0.51332 0.26175 -0.0005 1.1012 -1.4806 1.8452 -70.7442 -65.5008 -70.7289 -0.5730 -1.6913 0.7050 -1.7529 3.4905 -1.7376 -0.5730 -1.6913 0.7050 9.2720 -0.7138 6.8578 15.0001 -7.2733 -0.6415 4.8248 -1.2966 -2.0022 0.3050 -1819.9563 -1428.2018 -276.8908 17.2218 1.2514 3.6046 -4.6153 -5.7120 -2.3754 -529.7620 -358.5457 -291.8326 -3.4124 -0.7522 2.3406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369547 0.000000 2.983329 3.887500 0.000000 2.398535 2.474840 1.551130 0.000000 1.439256 1.480705 2.599324 1.532372 0.000000 3.729471 4.496445 1.548365 2.573835 3.158885 0.000000 4.321250 5.005452 1.546689 2.536680 3.933837 2.542562 0.000000 1.478349 2.905440 4.333044 3.762225 2.445023 4.778601 5.748100 0.000000 3.619854 1.471508 4.691810 3.338771 2.472661 4.924059 5.780783 3.911514 0.000000 2.420697 4.286743 5.081658 4.802239 3.743037 5.630961 6.379494 1.527631 5.406312 0.000000 4.707102 2.417765 6.056786 4.594839 3.779921 6.421609 7.032083 4.800428 1.528874 6.197129 0.000000 2.588245 4.145314 1.107568 2.155144 2.779684 2.168635 2.170013 3.874775 5.162848 4.329231 6.486761 0.000000 2.605383 2.662210 2.190286 1.106397 2.132096 3.525806 2.716228 4.014886 3.765095 4.879708 4.755386 2.522479 0.000000 3.350716 2.680715 2.190070 1.109391 2.153751 2.806731 2.818692 4.582496 3.085237 5.767779 4.312873 3.080112 1.783512 0.000000 2.105748 2.109404 2.901747 2.217141 1.119537 2.869403 4.349086 2.664060 2.489093 4.041745 3.955693 3.163813 3.094628 2.552859 0.000000 3.358610 4.230357 2.214813 2.869627 2.874913 1.105629 3.518533 4.121833 4.586179 5.023259 6.108438 2.510383 3.890691 3.201977 2.280232 0.000000 4.520778 5.556507 2.197846 3.533548 4.169220 1.105951 2.757984 5.525145 6.023849 6.171738 7.524667 2.538184 4.365327 3.813519 3.881790 1.782346 0.000000 4.420100 4.638463 2.200902 2.827893 3.524417 1.107959 2.834262 5.462442 4.779674 6.485831 6.248441 3.098137 3.819213 2.606305 3.151823 1.791250 1.787402 0.000000 4.400080 5.083582 2.203419 2.776021 4.183815 3.514305 1.106002 5.868285 6.028339 6.380398 7.128727 2.520262 2.491768 3.175264 4.835853 4.382704 3.778619 3.852446 0.000000 5.005077 5.972426 2.201472 3.509621 4.778247 2.784364 1.106107 6.364525 6.744540 6.837481 8.053409 2.527611 3.741337 3.835454 5.071900 3.788589 2.539566 3.185085 1.788939 0.000000 4.969435 5.181202 2.200542 2.812322 4.282612 2.816415 1.107829 6.382593 5.720425 7.189293 6.930133 3.100143 3.074224 2.641044 4.609075 3.853681 3.120587 2.657092 1.788924 1.787731 0.000000 2.122052 3.273370 4.476947 4.056031 2.671874 4.547815 5.992843 1.113695 3.928757 2.192354 4.957580 4.116303 4.569175 4.751073 2.401677 3.692438 5.264307 5.187218 6.305358 6.537858 6.559529 0.000000 2.115693 2.576672 5.010779 4.129761 2.727881 5.525779 6.367090 1.106663 3.497450 2.192998 4.075530 4.692098 4.259192 4.808941 3.041540 4.903822 6.377386 6.068382 6.406023 7.102771 6.898708 1.801596 0.000000 3.733160 2.125818 4.955211 3.826473 2.708671 4.898684 6.211090 3.719975 1.113588 5.240732 2.189853 5.352455 4.445228 3.670221 2.285994 4.338077 5.954087 4.796389 6.594473 7.074091 6.206482 3.440201 3.386811 0.000000 4.129030 2.130837 4.440568 3.151486 2.766229 4.572293 5.348434 4.692730 1.112209 6.179374 2.182954 5.126035 3.678027 2.546431 2.714591 4.416813 5.667995 4.202632 5.680814 6.319507 5.094564 4.656015 4.445847 1.798706 0.000000 3.394344 4.975086 6.106282 5.788228 4.595196 6.524303 7.448675 2.175230 5.942056 1.105518 6.600373 5.378105 5.905464 6.697269 4.752801 5.805739 7.054128 7.353380 7.479685 7.892292 8.236211 2.544759 2.542552 5.644302 6.811675 0.000000 2.666804 4.429865 5.289720 4.920609 4.043891 6.102904 6.418884 2.172654 5.707139 1.103593 6.354252 4.504340 4.746193 5.923871 4.598656 5.657629 6.653814 6.952128 6.228587 6.919372 7.260987 3.106552 2.536223 5.740643 6.476631 1.792648 0.000000 2.676444 4.868808 4.795786 4.864092 4.010947 5.245198 6.055364 2.179216 5.982552 1.103830 6.951655 3.910536 5.028896 5.881932 4.209949 4.659360 5.608607 6.208119 6.130433 6.347089 6.946673 2.537860 3.109226 5.775022 6.625323 1.794178 1.788638 0.000000 5.653436 3.391472 6.803972 5.398182 4.628942 6.987551 7.758644 5.685713 2.178389 7.119734 1.105518 7.322102 5.665775 4.960802 4.608256 6.649338 8.085145 6.679097 7.941935 8.764527 7.544010 5.687063 4.981890 2.536195 2.526926 7.456096 7.358716 7.852507 0.000000 4.989330 2.667591 6.138485 4.604176 4.080058 6.707649 6.915982 5.298385 2.174698 6.611970 1.103516 6.603822 4.542221 4.270975 4.492086 6.559593 7.805920 6.511531 6.872752 7.988370 6.766231 5.632385 4.579241 3.105624 2.528879 7.110775 6.600354 7.367889 1.794024 0.000000 4.676701 2.667972 6.526327 5.094125 4.048573 6.941238 7.606496 4.472359 2.176544 5.757226 1.103829 6.788644 5.185564 5.024234 4.255626 6.515618 8.023608 6.914827 7.648035 8.602407 7.640491 4.691294 3.572449 2.537893 3.101701 6.015541 5.891018 6.626667 1.794703 1.787245 0.000000 0.9775613 0.6560907 0.4436194 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5364 LenP2D= 17777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.36D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.381361873224 -504.480293036163 -0.098931162939 -504.694083910573 -0.213790874410 -504.698011767579 -0.003927857006 -504.701350959226 -0.003339191647 -504.701426219861 -0.000075260635 -504.701428772766 -0.000002552905 -504.701494591093 -0.000065818327 -504.701494771518 -0.000000180425 -504.701494778378 -0.000000006860 -504.701494826086 -0.000000047708 -504.701494827317 -0.000000001231 -504.701494827373 -0.000000000055 -504.701494827394 -0.000000000021 -504.701494827 14 5.028188466548e+02 -2.545338899249e+03 8.535217698109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10085258e-04 4.33254904e-01 -5.82517456e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015953854 0.016870435 0.013340977 0.021204792 -0.016309744 0.013986466 -0.001215732 -0.000254285 0.001834464 -0.013325505 -0.012490471 -0.001868641 -0.028958421 0.004455193 0.013760445 0.001199082 -0.003854077 -0.002221694 -0.000458353 -0.001328184 0.003218868 0.020524239 -0.017022777 -0.003832284 0.012491550 0.020945956 -0.000324769 -0.006184427 -0.002873909 0.003801373 0.010183493 -0.005239440 -0.000238412 0.002671006 -0.006238177 0.001988785 0.004438268 -0.001736414 0.005103855 0.002212752 0.006363148 -0.005010595 0.000408867 0.000655012 -0.015306685 0.004478180 -0.004014081 -0.004580177 -0.006368709 -0.001976719 -0.001147618 0.000085273 0.007429025 -0.003630975 0.000556761 0.001282714 0.007411208 -0.006518904 -0.002358188 -0.000915755 -0.000606814 0.007387151 -0.002720196 0.001177583 0.000802444 -0.012577028 0.006770807 0.005359861 -0.000681872 -0.004001649 0.002311577 -0.011923509 -0.011815818 0.003269560 0.001058861 0.005371453 -0.003580864 -0.002677977 0.002063238 0.000572661 0.005945839 -0.005135500 -0.003876326 -0.002456663 -0.000261134 0.006675146 -0.002197414 -0.000813229 0.000545436 0.006063314 0.005780703 -0.001771663 -0.003202191 0.028958421 0.008117721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.715415296903 -504.715439984886 -0.000024687983 -504.715439404453 0.000000580433 -504.715523004164 -0.000083599712 -504.715523123105 -0.000000118941 -504.715523129442 -0.000000006336 -504.715523157295 -0.000000027853 -504.715523158024 -0.000000000729 -504.715523158049 -0.000000000025 -504.715523158052 -0.000000000003 -504.715523158 10 5.020805141468e+02 -2.520845935362e+03 8.418459395955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757439 -18.752869 -9.984286 -9.942202 -9.935133 -9.893446 -9.885071 -9.883866 -9.881340 -9.876710 -9.874136 -0.953235 -0.899595 -0.726498 -0.691506 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-0.88593 0.51994 0.25911 -0.71210 0.27165 -0.22741 0.15841 -0.09449 0.35203 -0.03549 0.15628 0.00185 0.14725 -0.00108 -0.05887 0.07838 0.12457 -0.03713 -0.04787 -0.07117 -0.03143 0.04791 -0.10157 -0.07747 0.02577 0.00817 0.00460 0.00884 -0.00595 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85933 0.94492 0.91593 1.14573 1.01591 1.25397 0.34944 0.22044 0.42747 1.13242 0.85933 0.94392 0.92508 1.12652 1.11560 1.16252 0.33288 0.29752 0.37752 1.17434 0.81421 0.72491 0.54222 0.84706 0.91113 0.84793 0.01634 0.14922 -0.00623 1.17430 0.81410 0.72800 0.62532 0.85652 0.89446 0.91576 0.03533 0.18428 0.18717 1.17458 0.81396 0.75838 0.53576 0.82057 0.72615 0.92181 0.04076 -0.00354 0.18084 1.17427 0.81434 0.72522 0.69515 0.91443 0.91159 0.87335 0.23849 0.23087 0.14533 1.17428 0.81431 0.72534 0.69659 0.88707 0.90666 0.90410 0.17911 0.21315 0.21173 1.17443 0.81422 0.74723 0.59283 0.81171 0.86381 0.90166 0.11401 0.04310 0.13770 1.17443 0.81424 0.74692 0.59293 0.90532 0.82478 0.84566 0.11554 0.08963 0.12330 1.17423 0.81435 0.72690 0.67999 0.92424 0.86702 0.92458 0.21514 0.13402 0.22323 1.17423 0.81436 0.72748 0.67661 0.88125 0.91533 0.91760 0.15726 0.20587 0.20442 0.51433 0.24947 0.50956 0.26239 0.51180 0.29732 0.51751 0.31704 0.51344 0.27145 0.51106 0.27502 0.51022 0.28832 0.51138 0.27056 0.51125 0.27690 0.51039 0.28815 0.51568 0.31034 0.51322 0.26379 0.51538 0.30035 0.51622 0.29218 0.50849 0.28951 0.50857 0.25878 0.50935 0.26785 0.50845 0.28966 0.50862 0.25964 0.50886 0.26610 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265522 -0.273312 -0.021133 -0.415253 0.030718 -0.723031 -0.712328 -0.200705 -0.232758 -0.683708 -0.674404 0.236200 0.228057 0.190884 0.165450 0.215112 0.213916 0.201458 0.218061 0.211851 0.201457 0.173983 0.222992 0.184280 0.191602 0.201999 0.232655 0.222801 0.201890 0.231743 0.225044 0.00000 2.01491312e-01 2.42592465e-01 -8.50507013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5121 0.6166 -2.1618 2.3056 -68.3311 -66.3206 -71.5895 -0.6567 -2.8293 -0.3294 0.4160 2.4265 -2.8424 -0.6567 -2.8293 -0.3294 21.4128 -7.6582 -0.0396 15.4419 -6.7562 -4.7906 5.4119 -4.0096 -4.7449 -2.0927 -2054.6433 -1308.7083 -308.0821 -14.7793 23.3501 -33.9784 12.6801 10.1649 16.5242 -541.7525 -405.2512 -275.1668 0.6695 4.0555 -9.0789 0 -504.7155232 7.2E-9 1.661E-5 0.3092689,1.804008,-2.113277,-0.4882585,-2.1035272,-0.2448766 C01 [X(C9H20O2)] 0.2014913 0.2425925 -0.850507 @ 0.000008159 0.000077165 0.000009164 0.000067479 -0.000030054 -0.000019300 -0.000008810 0.000021248 -0.000000590 -0.000015381 -0.000006442 -0.000006661 -0.000027680 -0.000051825 0.000009150 0.000001634 0.000009584 0.000003455 0.000005702 0.000004597 -0.000005103 0.000023346 -0.000014080 0.000010310 -0.000042839 -0.000005183 -0.000013347 0.000008961 0.000009635 -0.000017469 -0.000017862 0.000027946 0.000008217 -0.000003817 0.000001196 -0.000002569 0.000003390 -0.000005344 -0.000012881 -0.000003363 0.000014140 0.000005834 0.000003335 -0.000002722 -0.000015511 0.000000183 -0.000009948 -0.000000728 0.000002138 0.000003431 -0.000002451 0.000008056 -0.000000495 -0.000008534 -0.000002555 0.000007580 0.000001288 -0.000000520 0.000002667 0.000000766 -0.000005817 0.000004963 0.000000294 0.000002954 -0.000004806 0.000007471 -0.000020128 -0.000004434 -0.000008826 0.000000967 -0.000025216 0.000031275 0.000002147 0.000007818 -0.000000083 -0.000005096 -0.000004938 0.000006855 -0.000008499 -0.000006996 0.000008730 -0.000007513 -0.000004587 0.000011458 0.000012883 -0.000017406 0.000000587 0.000009535 -0.000001279 -0.000005394 0.000009012 0.000003787 0.000004594 140.0951 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000019695 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19769.inp" -scrdir="/scratch/" chk=000019695-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019695 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000057 0.099012 0.027834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.290330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.2039767783 150 344 150 45 45 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369547 0.000000 2.983328 3.887500 0.000000 2.398535 2.474840 1.551130 0.000000 1.439256 1.480705 2.599325 1.532372 0.000000 3.729471 4.496445 1.548366 2.573834 3.158886 0.000000 4.321249 5.005452 1.546689 2.536679 3.933836 2.542562 0.000000 1.478348 2.905439 4.333044 3.762225 2.445023 4.778601 5.748099 0.000000 3.619854 1.471508 4.691810 3.338771 2.472661 4.924059 5.780782 3.911513 0.000000 2.420697 4.286743 5.081658 4.802239 3.743037 5.630961 6.379494 1.527631 5.406312 0.000000 4.707102 2.417764 6.056786 4.594839 3.779920 6.421609 7.032082 4.800428 1.528874 6.197129 0.000000 2.588245 4.145314 1.107567 2.155144 2.779684 2.168635 2.170012 3.874775 5.162848 4.329231 6.486761 0.000000 2.605382 2.662210 2.190286 1.106397 2.132096 3.525806 2.716228 4.014885 3.765095 4.879708 4.755385 2.522479 0.000000 3.350716 2.680715 2.190071 1.109391 2.153751 2.806731 2.818691 4.582496 3.085237 5.767779 4.312872 3.080112 1.783512 0.000000 2.105748 2.109404 2.901747 2.217141 1.119538 2.869403 4.349086 2.664060 2.489093 4.041745 3.955693 3.163814 3.094628 2.552859 0.000000 3.358610 4.230357 2.214813 2.869627 2.874914 1.105629 3.518533 4.121833 4.586179 5.023258 6.108438 2.510383 3.890692 3.201978 2.280232 0.000000 4.520778 5.556507 2.197846 3.533548 4.169221 1.105951 2.757984 5.525145 6.023849 6.171738 7.524667 2.538184 4.365327 3.813520 3.881791 1.782347 0.000000 4.420099 4.638463 2.200903 2.827892 3.524417 1.107959 2.834262 5.462442 4.779674 6.485831 6.248440 3.098137 3.819213 2.606305 3.151823 1.791250 1.787402 0.000000 4.400081 5.083582 2.203419 2.776021 4.183816 3.514306 1.106002 5.868285 6.028339 6.380398 7.128728 2.520262 2.491769 3.175265 4.835853 4.382705 3.778619 3.852447 0.000000 5.005077 5.972426 2.201472 3.509622 4.778248 2.784364 1.106108 6.364525 6.744540 6.837481 8.053409 2.527611 3.741337 3.835455 5.071900 3.788590 2.539566 3.185086 1.788939 0.000000 4.969434 5.181202 2.200542 2.812322 4.282612 2.816415 1.107829 6.382593 5.720425 7.189293 6.930133 3.100142 3.074224 2.641044 4.609075 3.853681 3.120587 2.657092 1.788924 1.787731 0.000000 2.122051 3.273371 4.476947 4.056031 2.671874 4.547815 5.992843 1.113695 3.928757 2.192354 4.957581 4.116303 4.569175 4.751073 2.401677 3.692438 5.264307 5.187218 6.305359 6.537858 6.559529 0.000000 2.115693 2.576672 5.010779 4.129761 2.727880 5.525779 6.367089 1.106663 3.497449 2.192998 4.075530 4.692098 4.259192 4.808941 3.041540 4.903822 6.377387 6.068382 6.406023 7.102771 6.898707 1.801596 0.000000 3.733159 2.125818 4.955211 3.826473 2.708671 4.898684 6.211089 3.719974 1.113587 5.240731 2.189853 5.352455 4.445228 3.670220 2.285993 4.338077 5.954087 4.796389 6.594473 7.074092 6.206481 3.440201 3.386811 0.000000 4.129029 2.130837 4.440567 3.151486 2.766229 4.572293 5.348433 4.692729 1.112209 6.179373 2.182954 5.126034 3.678027 2.546431 2.714590 4.416812 5.667995 4.202631 5.680814 6.319507 5.094563 4.656016 4.445846 1.798706 0.000000 3.394344 4.975087 6.106282 5.788228 4.595196 6.524303 7.448675 2.175231 5.942056 1.105519 6.600373 5.378106 5.905464 6.697269 4.752802 5.805739 7.054129 7.353380 7.479685 7.892292 8.236211 2.544759 2.542553 5.644302 6.811675 0.000000 2.666804 4.429865 5.289719 4.920609 4.043890 6.102904 6.418884 2.172653 5.707139 1.103593 6.354251 4.504340 4.746193 5.923871 4.598656 5.657629 6.653814 6.952128 6.228587 6.919372 7.260987 3.106551 2.536223 5.740642 6.476630 1.792648 0.000000 2.676444 4.868808 4.795785 4.864092 4.010948 5.245198 6.055364 2.179217 5.982552 1.103831 6.951656 3.910537 5.028896 5.881932 4.209950 4.659359 5.608607 6.208118 6.130434 6.347090 6.946673 2.537860 3.109226 5.775022 6.625323 1.794179 1.788638 0.000000 5.653437 3.391473 6.803972 5.398183 4.628943 6.987551 7.758643 5.685714 2.178389 7.119734 1.105519 7.322102 5.665775 4.960802 4.608255 6.649338 8.085146 6.679097 7.941936 8.764528 7.544010 5.687064 4.981890 2.536196 2.526927 7.456096 7.358716 7.852508 0.000000 4.989330 2.667591 6.138485 4.604175 4.080057 6.707649 6.915981 5.298385 2.174698 6.611970 1.103516 6.603822 4.542221 4.270974 4.492086 6.559593 7.805920 6.511530 6.872752 7.988370 6.766230 5.632385 4.579241 3.105624 2.528879 7.110776 6.600354 7.367889 1.794025 0.000000 4.676700 2.667971 6.526327 5.094125 4.048573 6.941237 7.606496 4.472358 2.176544 5.757225 1.103829 6.788644 5.185564 5.024233 4.255625 6.515618 8.023608 6.914827 7.648036 8.602407 7.640490 4.691294 3.572449 2.537893 3.101701 6.015541 5.891018 6.626667 1.794704 1.787246 0.000000 C9H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,6,7,8,9,4,3,5,1,2/E:(1,2)(3,4)(5,6)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s4;s3;s3;s1;s2;s8;s9;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9775614 0.6560907 0.4436194 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= 5671 NPrTT= 27786 LenC2= 5364 LenP2D= 17777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.36D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.410572364746 -504.498313062358 -0.087740697612 -504.704875263716 -0.206562201358 -504.711253219426 -0.006377955709 -504.715428080690 -0.004174861264 -504.715523738370 -0.000095657681 -504.715526770301 -0.000003031931 -504.715553686355 -0.000026916053 -504.715553697584 -0.000000011230 -504.715553855258 -0.000000157673 -504.715553876133 -0.000000020876 -504.715553878810 -0.000000002677 -504.715553878873 -0.000000000063 -504.715553878878 -0.000000000005 -504.715553878884 -0.000000000006 -504.715553879 15 5.020803074917e+02 -2.520845557503e+03 8.418457193541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863834. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 8.92D+01 1.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 8.28D+00 3.79D-01. 93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 2.21D-02 1.32D-02. 93 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 3.45D-06 1.68D-04. 33 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 9.48D-11 8.46D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 2.47D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 408 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.473 -1.614 112.684 1.463 -0.019 92.297 161.057 -3.327 165.225 2.027 -2.705 150.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.600S 2017-04-27T08:30:21.000+02:00 -18.75744 -18.75290 -9.98428 -9.94220 -9.93513 -9.89345 -9.88508 -9.88387 -9.88134 -9.87672 -9.87414 -0.95324 -0.89960 -0.72650 -0.69151 -0.67185 -0.63267 -0.60639 -0.55988 -0.54555 -0.52993 -0.49244 -0.44795 -0.44537 -0.41793 -0.40292 -0.40117 -0.38144 -0.36992 -0.35155 -0.34837 -0.33715 -0.33265 -0.32904 -0.31901 -0.31619 -0.31107 -0.30477 -0.28817 -0.27940 -0.27215 -0.26353 -0.25680 -0.21237 -0.19845 0.06451 0.07131 0.08611 0.09093 0.09922 0.10561 0.11327 0.12185 0.12706 0.13426 0.14230 0.14719 0.16066 0.16545 0.16751 0.16936 0.17582 0.18023 0.18117 0.18635 0.18989 0.19586 0.19901 0.20372 0.20681 0.21243 0.21583 0.23431 0.24177 0.25405 0.26738 0.27545 0.28186 0.28277 0.28743 0.29386 0.30225 0.30879 0.32065 0.33488 0.34311 0.35171 0.36000 0.36655 0.37401 0.38190 0.40322 0.43745 0.44422 0.45773 0.47121 0.49001 0.49669 0.52415 0.53703 0.55255 0.59663 0.73611 0.78298 0.81230 0.84366 0.86389 0.86551 0.89869 0.91465 0.92929 0.93588 0.94942 0.96633 0.98670 1.02679 1.03183 1.05021 1.06112 1.07143 1.07917 1.08700 1.08941 1.09156 1.10081 1.11734 1.13107 1.14339 1.18641 1.19780 1.21052 1.25758 1.25889 1.27273 1.29768 1.34367 1.47490 1.73187 1.79743 22.44936 22.51124 22.52736 22.57531 22.62488 22.63198 22.64355 22.66252 22.69457 41.55166 41.57224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265508 -0.273301 -0.020901 -0.415475 0.030873 -0.723316 -0.712340 -0.200624 -0.232881 -0.683760 -0.674337 0.236160 0.228071 0.190917 0.165429 0.215173 0.213957 0.201540 0.218052 0.211851 0.201451 0.173954 0.223011 0.184302 0.191583 0.202020 0.232665 0.222796 0.201890 0.231736 0.225009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.265508 -0.273301 0.215259 0.003513 0.196302 -0.092646 -0.080987 0.196342 0.143004 -0.026278 -0.015701 0.00000 2.43925997e-01 -2.44345785e-01 8.38833380e-01 1.18472845e+02 -1.61421754e+00 1.12684305e+02 1.46311562e+00 -1.88114012e-02 9.22965232e+01 -8.5152 -0.0008 -0.0007 -0.0003 5.8551 9.7571 34.1486 38.0536 41.8547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9750 37.5301 41.5427 58.6947 70.2408 86.7447 160.9979 193.0371 200.9781 215.4987 236.6241 242.5358 247.0177 278.5202 314.0650 335.2139 391.7205 403.0779 496.7100 531.3564 544.7076 786.2965 812.8965 813.2755 815.1125 860.1381 891.4906 915.4543 935.9916 951.4318 958.7910 987.3522 1042.2355 1049.2895 1093.3980 1105.0469 1118.6745 1135.2650 1136.7615 1142.2280 1162.0231 1179.2947 1242.3855 1243.6690 1250.9190 1277.7009 1321.6172 1324.4046 1340.5414 1349.3328 1372.6323 1377.3912 1384.5200 1391.4629 1395.0028 1399.0132 1445.4418 1458.4891 1460.3188 1466.8059 1470.3575 1478.1078 1480.9939 1481.7697 1487.6640 1492.4173 1494.2342 2871.1019 2918.9861 2930.2445 2962.8828 2966.4904 2967.0053 2978.3844 2992.5965 2992.8754 3001.3402 3026.2053 3050.5381 3053.9265 3065.0203 3066.5786 3069.7054 3089.7584 3090.2064 3100.6823 3100.7451 1.8796 2.3587 3.0391 2.2401 2.9730 2.3271 2.4958 2.2958 1.1941 2.0377 1.2805 1.2824 1.3113 2.7947 3.1003 2.7668 2.4101 2.1464 2.9876 2.9437 3.9930 2.1417 1.1585 1.1081 2.3464 2.6672 1.9539 1.1866 3.7498 1.4529 2.0508 2.1779 3.4054 2.7840 3.2379 1.9980 2.2523 1.5063 1.4960 2.1262 2.2999 1.8066 1.3464 1.2081 1.1539 1.2611 1.2479 1.2039 1.3699 1.4276 1.3106 1.3043 1.2285 1.2172 1.2881 1.3237 1.0886 1.0410 1.0410 1.0480 1.0523 1.0488 1.0484 1.0569 1.0469 1.0783 1.0822 1.0819 1.0560 1.0654 1.0357 1.0400 1.1017 1.0635 1.0359 1.0358 1.0821 1.0959 1.0991 1.0991 1.0994 1.0984 1.0987 1.0988 1.0991 1.1011 1.1009 0.0013 0.0020 0.0031 0.0045 0.0086 0.0103 0.0381 0.0504 0.0284 0.0558 0.0422 0.0444 0.0471 0.1277 0.1802 0.1832 0.2179 0.2055 0.4343 0.4897 0.6980 0.7802 0.4510 0.4318 0.9185 1.1626 0.9149 0.5859 1.9355 0.7749 1.1108 1.2509 2.1794 1.8060 2.2807 1.4375 1.6607 1.1438 1.1390 1.6344 1.8297 1.4803 1.2245 1.1009 1.0638 1.2130 1.2842 1.2441 1.4505 1.5315 1.4549 1.4579 1.3875 1.3885 1.4769 1.5264 1.3400 1.3047 1.3079 1.3284 1.3404 1.3500 1.3548 1.3672 1.3651 1.4150 1.4236 5.2547 5.3012 5.3896 5.3567 5.3920 5.7141 5.5586 5.4658 5.4665 5.7431 5.9129 6.0263 6.0398 6.0854 6.0859 6.1001 6.1806 6.1840 6.2371 6.2362 1.8386 0.1455 0.6098 0.2917 0.6232 3.4169 4.1540 1.3082 0.5570 0.9042 0.3709 0.5954 1.6372 2.2940 6.9012 1.7047 1.4531 0.7539 3.9930 5.5994 0.7968 2.6613 3.7561 4.1338 16.3289 9.5288 12.5462 4.1582 168.2217 17.7629 30.0802 24.1954 126.4679 47.0714 64.9566 2.5442 30.2764 0.8020 7.9913 24.8017 22.8055 11.5568 1.6293 3.6025 0.4605 2.4106 34.9906 14.4471 5.0710 30.7847 21.0053 7.3911 18.1846 11.5329 13.6149 13.8302 5.5428 11.2160 10.6077 1.4722 7.7500 7.3151 8.0180 3.0513 23.7179 6.1325 3.8895 49.4294 59.7007 79.7667 42.7723 35.7063 47.8474 27.0314 37.0531 16.4102 7.0440 28.1296 10.1263 11.3798 38.3320 95.7547 71.5614 36.4675 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