Gaussian 09 GINC-KIMIK2028 CBGUSER 000268551 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18423.inp" -scrdir="/scratch/" chk=000268551.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268551 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 16 17 17 17 15 17 8 26 7 12 6 12 21 7 8 18 9 19 20 10 11 13 22 14 23 16 15 24 15 25 27 28 29 30 31 32 1.7536 1.8015 1.4272 0.9806 1.2127 1.2195 1.4773 1.4034 1.0221 1.5405 1.5472 1.1317 1.4862 1.1064 1.1083 1.4054 1.4034 1.3929 1.0918 1.3982 1.094 1.4999 1.4042 1.0914 1.3952 1.0884 1.1033 1.0981 1.0988 1.0964 1.0963 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 6 6 12 5 5 5 7 7 8 3 3 6 2 2 2 6 6 19 7 7 10 9 9 13 9 9 14 4 4 5 10 10 15 11 11 15 1 1 13 12 12 12 27 27 28 1 1 1 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 17 26 12 21 21 7 8 18 8 18 18 6 9 9 6 19 20 19 20 20 10 11 11 13 22 22 14 23 23 5 16 16 15 24 24 15 25 25 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 106.3583 110.4505 119.8112 115.8781 122.4413 109.3409 110.8297 108.7282 110.4329 109.8169 107.657 120.3098 122.8797 116.8085 112.24 109.8051 102.9013 110.4789 111.1952 109.9828 122.1351 118.1495 119.7105 120.2199 120.2812 119.4955 120.3772 119.3994 120.2234 120.2682 124.7046 115.002 119.4158 119.8172 120.767 119.2657 119.1916 121.5425 114.8074 124.1872 121.0052 109.8665 112.6696 112.2673 107.0109 106.9373 107.792 112.4214 112.4273 107.1014 109.1237 107.7635 107.7755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 26 26 26 12 12 12 21 21 21 6 6 21 21 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 3 3 6 6 7 7 11 11 7 7 10 10 9 9 22 22 9 9 23 23 4 4 4 5 5 5 10 10 24 24 11 11 25 25 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 17 17 17 8 8 8 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 13 14 30 31 32 6 19 20 7 8 18 7 8 18 4 16 4 16 3 9 3 9 3 9 2 19 20 2 19 20 2 19 20 10 11 10 11 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 27 28 29 27 28 29 1 14 1 14 1 13 1 13 -179.6102 0.5281 61.5034 -62.1174 179.6841 63.7944 -59.5041 -176.5766 142.1957 -95.839 22.303 -22.6227 99.3426 -142.5154 6.4796 -175.2597 170.2678 -11.4715 10.5633 -169.9382 -111.6403 67.8583 129.7847 -50.7168 -70.6211 52.2985 174.7157 50.7031 173.6227 -63.9601 170.5876 -66.4928 55.9244 -148.1006 31.0878 32.4149 -148.3967 179.6059 0.2766 0.4298 -178.8995 179.9333 -0.059 -0.858 179.1497 0.2279 -179.7274 179.5625 -0.3927 0.617 -179.5446 -179.3908 0.4476 2.3384 121.5499 -116.5217 -175.8342 -56.6227 65.3056 179.6607 -0.4727 -0.3845 179.4821 179.9042 0.0506 0.0698 -179.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8006 LenP2D= 25755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00273 0.00477 0.00495 0.00618 0.00727 0.01181 0.01224 0.01447 0.01769 0.01851 0.01907 0.02040 0.02081 0.02084 0.02104 0.02127 0.02161 0.02197 0.03453 0.03575 0.04888 0.05171 0.05466 0.05873 0.06640 0.07145 0.07654 0.09709 0.10517 0.11693 0.12442 0.14030 0.15421 0.15693 0.15987 0.16004 0.16006 0.16026 0.16063 0.16101 0.16209 0.16411 0.16908 0.18062 0.19350 0.20424 0.21953 0.22394 0.22715 0.23008 0.23695 0.25011 0.25061 0.25341 0.25563 0.26079 0.26361 0.27996 0.28855 0.29419 0.30722 0.31992 0.32096 0.32956 0.33087 0.33471 0.33678 0.33879 0.33961 0.34079 0.34122 0.34365 0.34626 0.34640 0.34992 0.35149 0.37858 0.41506 0.41917 0.42705 0.43951 0.44472 0.45375 0.45801 0.46006 0.48226 0.51275 0.86403 0.96251 RFO step: Lambda=-4.34818974D-08. 1 2 0.00063476 0.00000042 0.00000041 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.44289 3.54767 2.75959 1.87434 2.40438 2.40250 2.77231 2.61782 1.94316 2.91079 2.95602 2.09359 2.80579 2.09308 2.08062 2.69251 2.68629 2.65367 2.06947 2.65462 2.06920 2.88125 2.68756 2.07009 2.68189 2.06698 2.08555 2.08504 2.08577 2.08012 2.08022 2.07982 1.79622 1.88345 2.12207 2.00162 2.13841 1.87984 1.92801 1.90346 1.94307 1.94187 1.86779 2.07391 2.12299 2.08610 1.94908 1.95384 1.83773 1.87467 1.93483 1.91443 2.15086 2.06640 2.06579 2.10797 2.10785 2.06717 2.11603 2.06117 2.10597 2.12264 2.13986 2.02068 2.09890 2.09187 2.09242 2.09306 2.08004 2.11009 2.03055 2.16805 2.08458 1.90608 1.97843 1.90270 1.90245 1.86944 1.90166 1.93143 1.93292 1.83473 1.93882 1.91148 1.91156 -3.13676 0.00730 1.07341 -1.08460 3.13558 0.99140 -1.11142 3.09260 2.77044 -1.38722 0.66093 -0.15715 1.96837 -2.26666 0.08818 -3.05853 2.99887 -0.14784 0.21903 -2.94340 -1.89711 1.22364 2.30428 -0.85815 -1.05631 1.09220 -3.09967 1.03145 -3.10322 -1.01190 -3.12633 -0.97782 1.11350 -2.93611 0.18743 0.22693 -2.93272 3.12497 0.00491 0.00143 -3.11863 -3.13220 0.01305 -0.00777 3.13748 0.00554 -3.13246 3.12609 -0.01191 0.00706 -3.13297 -3.13828 0.00487 0.99637 3.12111 -1.04080 -2.14004 -0.01531 2.10597 3.13764 -0.00630 -0.00754 3.13171 3.13910 0.00005 -0.00408 3.14006 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 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0.00005 -0.00030 -0.00040 -0.00017 -0.00026 0.00007 0.00007 0.00011 0.00011 -0.00001 0.00000 0.00008 0.00011 0.00017 -0.00006 -0.00004 0.00002 0.00005 0.00007 0.00013 -0.00010 -0.00014 -0.00010 -0.00014 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00005 -0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00000 0.00146 0.00155 0.00157 0.00155 0.00164 0.00167 -0.00001 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00013 -0.00019 0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00005 0.00000 0.00004 -0.00003 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00016 0.00007 0.00011 -0.00008 -0.00008 0.00004 0.00018 -0.00003 -0.00011 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00001 0.00016 -0.00005 -0.00005 -0.00008 0.00005 0.00000 -0.00005 0.00001 0.00003 -0.00005 0.00003 -0.00001 -0.00002 0.00006 0.00007 -0.00012 0.00005 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0.00007 0.00002 0.00012 0.00011 -0.00010 -0.00023 0.00008 0.00017 -0.00001 -0.00006 0.00006 -0.00011 0.00008 0.00003 0.00000 -0.00001 0.00008 0.00002 -0.00003 -0.00007 0.00013 -0.00005 -0.00008 0.00002 0.00006 -0.00008 0.00005 -0.00003 -0.00002 0.00003 0.00001 -0.00005 0.00008 -0.00003 -0.00006 0.00005 -0.00002 -0.00004 0.00006 0.00007 -0.00013 0.00014 -0.00004 -0.00021 0.00017 -0.00004 -0.00002 0.00004 0.00014 0.00010 -0.00012 0.00000 -0.00014 0.00005 0.00010 -0.00179 -0.00176 -0.00172 -0.00038 -0.00040 -0.00037 0.00041 0.00030 0.00052 -0.00023 -0.00034 -0.00012 -0.00035 -0.00021 0.00037 0.00051 0.00025 0.00019 0.00031 0.00025 0.00028 0.00022 0.00070 0.00071 0.00062 0.00046 0.00047 0.00038 0.00042 0.00043 0.00034 -0.00015 -0.00014 -0.00009 -0.00008 0.00014 0.00012 0.00013 0.00010 -0.00008 -0.00005 -0.00007 -0.00003 -0.00011 -0.00014 -0.00008 -0.00011 -0.00002 0.00004 -0.00005 0.00001 -0.00020 0.00009 -0.00011 -0.00034 -0.00006 -0.00026 0.00008 0.00003 0.00010 0.00005 -0.00002 0.00004 -0.00008 -0.00002 3.44276 3.54746 2.75957 1.87435 2.40438 2.40252 2.77228 2.61780 1.94315 2.91082 2.95604 2.09360 2.80579 2.09309 2.08062 2.69252 2.68632 2.65366 2.06946 2.65458 2.06920 2.88133 2.68758 2.07011 2.68196 2.06698 2.08552 2.08502 2.08582 2.08014 2.08023 2.07983 1.79629 1.88347 2.12219 2.00173 2.13831 1.87961 1.92808 1.90363 1.94306 1.94181 1.86785 2.07380 2.12306 2.08613 1.94908 1.95383 1.83781 1.87470 1.93480 1.91436 2.15098 2.06635 2.06571 2.10799 2.10791 2.06709 2.11608 2.06114 2.10595 2.12267 2.13987 2.02063 2.09898 2.09184 2.09236 2.09311 2.08002 2.11005 2.03062 2.16812 2.08445 1.90622 1.97838 1.90249 1.90261 1.86940 1.90164 1.93147 1.93306 1.83482 1.93870 1.91148 1.91142 -3.13672 0.00740 1.07163 -1.08635 3.13386 0.99103 -1.11182 3.09223 2.77085 -1.38692 0.66145 -0.15738 1.96803 -2.26678 0.08783 -3.05874 2.99924 -0.14733 0.21928 -2.94321 -1.89680 1.22389 2.30457 -0.85793 -1.05561 1.09291 -3.09905 1.03191 -3.10275 -1.01153 -3.12591 -0.97739 1.11383 -2.93627 0.18728 0.22684 -2.93280 3.12511 0.00503 0.00156 -3.11853 -3.13228 0.01300 -0.00784 3.13745 0.00543 -3.13260 3.12601 -0.01202 0.00705 -3.13293 -3.13833 0.00487 0.99618 3.12119 -1.04091 -2.14039 -0.01537 2.10571 3.13772 -0.00627 -0.00744 3.13176 3.13908 0.00009 -0.00415 3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.003172 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.617490e-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 R32 1 1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 16 16 17 17 17 15 17 8 26 7 12 6 12 21 7 8 18 9 19 20 10 11 13 22 14 23 16 15 24 15 25 27 28 29 30 31 32 1.8219 1.8773 1.4603 0.9919 1.2723 1.2713 1.467 1.3853 1.0283 1.5403 1.5643 1.1079 1.4848 1.1076 1.101 1.4248 1.4215 1.4043 1.0951 1.4048 1.095 1.5247 1.4222 1.0954 1.4192 1.0938 1.1036 1.1034 1.1037 1.1008 1.1008 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 6 6 12 5 5 5 7 7 8 3 3 6 2 2 2 6 6 19 7 7 10 9 9 13 9 9 14 4 4 5 10 10 15 11 11 15 1 1 13 12 12 12 27 27 28 1 1 1 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 17 26 12 21 21 7 8 18 8 18 18 6 9 9 6 19 20 19 20 20 10 11 11 13 22 22 14 23 23 5 16 16 15 24 24 15 25 25 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 102.9159 107.914 121.5859 114.6842 122.5219 107.7068 110.4666 109.06 111.3299 111.2609 107.0165 118.8261 121.6381 119.5247 111.674 111.9466 105.294 107.4108 110.8576 109.6888 123.235 118.3961 118.3611 120.7778 120.771 118.4401 121.2398 118.0964 120.6635 121.6183 122.6048 115.7762 120.258 119.8551 119.8866 119.9234 119.1773 120.8992 116.3422 124.22 119.4376 109.2102 113.3555 109.0166 109.0022 107.1112 108.9568 110.663 110.7483 105.122 111.0864 109.52 109.5245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 26 26 26 12 12 12 21 21 21 6 6 21 21 5 5 8 8 18 18 5 5 5 7 7 7 18 18 18 3 3 6 6 7 7 11 11 7 7 10 10 9 9 22 22 9 9 23 23 4 4 4 5 5 5 10 10 24 24 11 11 25 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 15 15 17 17 17 8 8 8 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 13 14 30 31 32 6 19 20 7 8 18 7 8 18 4 16 4 16 3 9 3 9 3 9 2 19 20 2 19 20 2 19 20 10 11 10 11 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 27 28 29 27 28 29 1 14 1 14 1 13 1 -179.7231 0.4183 61.5021 -62.1428 179.6553 56.8033 -63.6795 177.1929 158.7346 -79.4819 37.8684 -9.004 112.7794 -129.8702 5.0523 -175.2411 171.8227 -8.4707 12.5495 -168.6446 -108.6964 70.1095 132.0256 -49.1684 -60.5223 62.5784 -177.598 59.0979 -177.8014 -57.9778 -179.1255 -56.0248 63.7987 -168.2268 10.7387 13.0019 -168.0326 179.0475 0.2814 0.0817 -178.6844 -179.4619 0.7477 -0.4452 179.7644 0.3177 -179.4768 179.112 -0.6825 0.4047 -179.5062 -179.8102 0.2788 57.0881 178.8262 -59.6333 -122.6154 -0.8773 120.6633 179.7735 -0.3608 -0.4321 179.4336 179.8571 0.0027 -0.2335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.336439 0.000000 6.757939 3.367450 0.000000 9.000884 4.574969 4.681828 0.000000 8.259936 3.044175 2.673739 2.276321 0.000000 6.864651 2.470262 2.393628 2.765017 1.477255 0.000000 6.025983 2.881839 1.212681 4.129394 2.462297 1.540527 0.000000 6.947974 1.427224 3.401171 3.477868 2.490270 1.547163 2.535963 0.000000 4.539827 3.573375 2.374048 5.103377 3.825385 2.578196 1.486171 3.159024 0.000000 3.980471 4.321562 3.588264 5.053725 4.395893 3.020000 2.530999 3.512453 1.405424 0.000000 4.064404 4.148520 2.878687 6.438631 4.922879 3.795069 2.479131 4.147970 1.403378 2.428938 0.000000 9.175709 4.159658 3.958490 1.219453 1.403350 2.492577 3.688140 3.370165 4.923517 5.205836 6.143443 0.000000 2.667064 5.372199 4.761082 6.345740 5.783158 4.384493 3.801926 4.666536 2.426122 1.392915 2.802103 6.577858 0.000000 2.787728 5.233814 4.257378 7.503042 6.199261 4.955951 3.773365 5.164218 2.430826 2.807077 1.398188 7.349383 2.436544 0.000000 1.753624 5.752115 5.018886 7.453067 6.548421 5.181349 4.275483 5.369545 2.789968 2.415203 2.410163 7.524003 1.404183 1.395220 0.000000 10.532485 5.177917 4.748557 2.412404 2.449191 3.827030 4.803428 4.660289 6.162358 6.582921 7.279427 1.499944 7.967112 8.558828 8.848825 0.000000 1.801499 8.015710 7.342080 10.281134 9.220079 7.891881 6.834572 7.922531 5.409346 5.260129 4.492030 10.291030 4.140338 3.098717 2.846069 11.568417 0.000000 6.667101 3.409846 3.176261 2.379333 2.129959 1.131742 2.199136 2.176410 2.799290 2.705172 4.177955 2.580601 4.039066 5.150175 5.083140 4.040974 7.903961 0.000000 7.826010 2.081178 4.301840 3.081232 2.698107 2.194486 3.499097 1.106450 4.188912 4.355317 5.240697 3.156011 5.489262 6.217767 6.313511 4.393343 8.889749 2.555949 0.000000 6.075340 1.992889 3.876538 4.195944 3.454257 2.204973 2.832067 1.108289 2.893350 2.975774 3.802373 4.289607 3.913282 4.574655 4.610210 5.663925 7.107283 2.496265 1.814017 0.000000 8.548904 3.208405 2.262436 3.198472 1.022125 2.131917 2.532409 3.080075 4.013216 4.847939 4.895877 2.133789 6.211755 6.254852 6.802111 2.641777 9.340821 2.964462 3.438477 4.046945 0.000000 4.817836 4.431535 3.887850 4.227997 4.024839 2.723052 2.764568 3.330997 2.171351 1.091816 3.420990 4.575672 2.151704 3.898843 3.404258 6.000541 6.239121 2.032614 3.956760 2.913285 4.662088 0.000000 4.951469 4.112239 2.619532 6.785454 4.979265 4.087758 2.665606 4.432691 2.161866 3.417414 1.094007 6.301202 3.896026 2.166039 3.405567 7.278850 5.071784 4.698833 5.535408 4.286844 4.734439 4.321460 0.000000 2.776393 6.138526 5.700936 6.636316 6.424257 5.034852 4.683085 5.275463 3.414179 2.154795 3.893467 7.046444 1.091387 3.426530 2.175031 8.472282 4.497083 4.484587 5.953982 4.464042 6.965150 2.473163 4.987361 0.000000 2.995972 5.907418 4.927590 8.506376 7.067233 5.890558 4.629099 6.031664 3.410614 3.895408 2.150368 8.279675 3.430279 1.088426 2.172593 9.429390 2.631042 6.176575 7.102434 5.458676 7.018625 4.987180 2.479757 4.336535 0.000000 8.198690 0.980568 3.394890 4.459463 2.758398 2.698310 3.193803 1.994101 4.183673 5.029684 4.767297 3.839672 6.174271 5.963011 6.565401 4.622018 8.838199 3.732187 2.357311 2.839402 2.738615 5.066313 4.576728 6.956767 6.605211 0.000000 11.247752 6.040526 5.769845 2.569758 3.379052 4.630624 5.725593 5.392730 7.008736 7.269649 8.199312 2.142888 8.627083 9.431438 9.609817 1.103333 12.383486 4.642832 4.962119 6.346856 3.713714 6.565997 8.275275 9.024801 10.344623 5.521762 0.000000 11.008503 5.000467 4.974008 3.153719 2.749203 4.181809 5.131627 4.751243 6.554506 7.116795 7.566640 2.173787 8.506488 8.892288 9.296156 1.098118 11.944367 4.622710 4.432824 5.829441 2.724728 6.627649 7.446619 9.081616 9.701833 4.285461 1.769779 0.000000 10.608203 5.691667 4.581428 3.124821 2.805022 4.175612 4.847104 5.244842 6.220738 6.728476 7.259969 2.169361 8.101646 8.556093 8.914909 1.098763 11.577642 4.403469 5.170409 6.218660 2.713087 6.220671 7.192158 8.653206 9.385510 5.134347 1.769455 1.774968 0.000000 2.440112 7.576313 7.234947 10.295179 9.108333 7.787379 6.749784 7.645011 5.390827 5.408784 4.367450 10.249342 4.425336 3.054871 3.097526 11.516358 1.096382 7.925723 8.614161 6.824380 9.193253 6.423389 4.822296 4.905110 2.431909 8.404476 12.369288 11.796893 11.578810 0.000000 2.440134 8.213053 7.111408 10.387160 9.203580 7.965361 6.760709 8.166428 5.402180 5.419979 4.371681 10.304913 4.432982 3.057352 3.102778 11.502903 1.096308 8.023428 9.186671 7.460869 9.228832 6.432933 4.821039 4.910303 2.426847 8.961614 12.351650 11.889894 11.409998 1.786477 0.000000 2.371271 9.030109 8.429571 11.229207 10.259709 8.907771 7.895831 8.904384 6.451688 6.188568 5.583724 11.295977 4.971196 4.187137 3.786483 12.597336 1.100633 8.861481 9.837948 8.040992 10.411718 7.113069 6.171175 5.144109 3.720150 9.875309 13.386784 12.994183 12.616394 1.774755 1.774831 0.000000 1.1160590 0.1614677 0.1562697 -10.00286 -9.99420 -9.95182 -9.94939 -9.94843 -9.93286 -9.92419 -9.92077 -9.92070 -9.92028 -9.92012 -9.90025 -7.70674 -5.73007 -5.72364 -5.71602 -0.99251 -0.97389 -0.94478 -0.84075 -0.81504 -0.76364 -0.71579 -0.70092 -0.69357 -0.66304 -0.62515 -0.59522 -0.56962 -0.55524 -0.53177 -0.51766 -0.47837 -0.45933 -0.44928 -0.43745 -0.42854 -0.42035 -0.41416 -0.40776 -0.40449 -0.39985 -0.39517 -0.38071 -0.37665 -0.37159 -0.35807 -0.34890 -0.34418 -0.34123 -0.33957 -0.32496 -0.31973 -0.29309 -0.27905 -0.27263 -0.24733 -0.23693 -0.22354 -0.20990 -0.20765 -0.19752 -0.08706 -0.05321 -0.01924 -0.01491 0.01214 0.03792 0.04024 0.07539 0.08567 0.08742 0.09398 0.10555 0.11411 0.11674 0.12926 0.13753 0.14127 0.14530 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4.337468 9.228786 2.432245 0.000000 6.379362 2.047667 3.863822 4.110795 3.445362 2.210328 2.807972 1.101015 2.957191 2.827979 4.106060 4.215919 3.900929 4.910020 4.832187 5.635474 7.519889 2.533570 1.805759 0.000000 8.573221 3.272999 2.106129 3.250560 1.028274 2.114128 2.431239 3.170382 3.910159 4.810522 4.780824 2.123208 6.173186 6.152681 6.755273 2.654783 9.258154 2.885054 3.604025 4.073588 0.000000 4.915754 4.237024 4.066921 4.594667 4.103823 2.706805 2.814984 3.034364 2.196802 1.095115 3.446882 4.821464 2.153133 3.922188 3.432839 6.277664 6.321876 2.176533 3.548979 2.489221 4.686911 0.000000 5.046789 4.760583 2.489862 6.940868 4.946477 4.183863 2.665144 4.805958 2.164673 3.429342 1.094975 6.296942 3.913812 2.177445 3.442688 7.200859 5.069734 4.728840 5.881277 4.653628 4.583826 4.345522 0.000000 2.859250 6.176340 5.829094 7.028507 6.497842 5.079754 4.725466 5.206578 3.449987 2.168758 3.914422 7.286387 1.095446 3.447087 2.185230 8.723456 4.609147 4.632750 5.776125 4.347750 6.950813 2.471182 5.009205 0.000000 3.058675 6.563705 4.879826 8.769002 7.083218 6.019997 4.656903 6.422320 3.444927 3.921070 2.160536 8.360825 3.452766 1.093797 2.191992 9.434485 2.601261 6.274096 7.460889 5.878791 6.903710 5.015935 2.496476 4.362339 0.000000 8.609176 0.991857 3.403995 3.913103 2.560825 2.644186 3.248867 2.001830 4.344813 5.023476 5.202905 3.344321 6.273797 6.418261 6.890566 4.173474 9.352212 3.633070 2.415767 2.871788 2.760348 4.863408 5.137633 6.961758 7.174657 0.000000 11.550574 5.124666 5.568292 2.764040 3.200771 4.513644 5.621894 4.941279 7.011097 7.503263 8.105821 2.156385 8.902110 9.419244 9.783322 1.103624 12.483417 4.806031 4.508133 6.013679 3.468191 6.953476 8.023097 9.422821 10.262546 4.335929 0.000000 10.805813 4.923645 4.336594 3.368945 2.575260 4.040285 4.715699 4.866424 6.173209 6.930558 7.072186 2.208145 8.317473 8.438887 9.000458 1.103354 11.535117 4.504934 4.831882 5.916592 2.318200 6.606551 6.822933 8.994121 9.178064 4.117870 1.796760 0.000000 11.147259 5.853794 5.347238 2.776285 3.186952 4.460665 5.408709 5.373246 6.723559 7.179474 7.804749 2.153982 8.538986 9.076220 9.411806 1.103744 12.087412 4.491305 5.083132 6.355202 3.382132 6.642799 7.758219 9.045744 9.919343 5.196861 1.775681 1.796350 0.000000 2.488874 8.192751 7.125377 10.645887 9.155618 7.945301 6.746812 8.053885 5.400676 5.428659 4.334790 10.391877 4.457448 3.025660 3.100628 11.576388 1.100751 8.110992 9.031943 7.284007 9.087903 6.447220 4.779502 4.959475 2.376691 8.948338 12.344424 11.394557 12.087747 0.000000 2.490067 8.774580 7.074847 10.620405 9.152160 8.018465 6.753619 8.454869 5.411550 5.440249 4.340858 10.342639 4.466151 3.030890 3.107738 11.461503 1.100804 8.046928 9.416615 7.788887 9.040883 6.454714 4.782851 4.964854 2.379052 9.437136 12.338855 11.270868 11.825486 1.815299 0.000000 2.411178 9.612805 8.431633 11.633266 10.336082 9.076402 7.953269 9.274668 6.521931 6.275918 5.598276 11.490008 5.067687 4.197987 3.830069 12.717977 1.100593 9.053773 10.179113 8.453481 10.337602 7.206440 6.168399 5.270176 3.690949 10.386196 13.531710 12.610875 13.121540 1.797931 1.798024 0.000000 1.1510597 0.1528169 0.1486462 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 7952 LenP2D= 25507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.32560644222 -1143.28766792203 0.037938520190 -1143.60581901692 -0.318151094891 -1143.59449789725 0.011321119668 -1143.70829506364 -0.113797166390 -1143.72341332378 -0.015118260142 -1143.72437713185 -0.000963808073 -1143.72453177979 -0.000154647939 -1143.72455780084 -0.000026021043 -1143.72457259996 -0.000014799126 -1143.72457154319 0.000001056774 -1143.72457295199 -0.000001408797 -1143.72457301125 -0.000000059261 -1143.72457303894 -0.000000027689 -1143.72457304065 -0.000000001720 -1143.72457304077 -0.000000000115 -1143.72457304078 -0.000000000008 -1143.72457304075 0.000000000031 -1143.72457304 18 1.140004612045e+03 -5.231168701328e+03 1.675522003302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.88988237e-01 -1.27807459e-01 7.28490749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016551307 0.009153353 -0.035161512 0.008016567 -0.014649310 0.018628753 -0.018165346 0.012300695 0.075897600 0.003883243 0.009062343 -0.069680234 0.005352491 -0.000258010 -0.004938734 -0.008015815 0.009810461 -0.010854359 0.012966728 -0.010876390 -0.069997971 0.007252196 0.000983455 -0.016151179 -0.011072085 -0.002169899 0.006487903 -0.004062479 -0.000211095 -0.008520942 0.003973860 -0.000865954 0.009429502 0.008721530 -0.015206031 0.060366942 -0.007935787 0.002941036 -0.007396468 -0.003389017 -0.003198492 0.013279462 -0.000490394 -0.000194020 0.000571191 -0.017999110 0.006227595 0.001837541 0.014925160 -0.006339649 0.019194019 -0.004928007 -0.008332992 0.011992943 -0.000429798 0.005564678 -0.004742917 -0.004619180 0.004098636 -0.002521135 -0.000326899 0.003587352 0.002591207 -0.000335316 0.000897001 -0.002055255 -0.001303949 -0.000189578 0.000172020 0.001739463 0.000838093 -0.002082529 0.003418032 -0.000992189 0.001867576 -0.007419410 0.000550591 0.004232621 0.002552675 -0.000467164 -0.001059743 0.001229323 -0.004254430 0.003038154 0.002556446 0.002558533 0.003587518 -0.001277788 -0.004157853 0.001008047 -0.000775382 0.003137375 0.003098390 -0.000593260 0.000651860 -0.002118410 0.075897600 0.016282610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.74486599890 -1143.74488339844 -0.000017399536 -1143.74488289117 0.000000507263 -1143.74488350084 -0.000000609664 -1143.74488352389 -0.000000023052 -1143.74488352831 -0.000000004419 -1143.74488352845 -0.000000000142 -1143.74488352848 -0.000000000028 -1143.74488352842 0.000000000055 -1143.74488353 9 1.139101469934e+03 -5.194221960709e+03 1.657489664611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112824 -18.768551 -18.760547 -18.732061 -14.029235 -10.004763 -10.001640 -9.965293 -9.957286 -9.951245 -9.942296 -9.934750 -9.932991 -9.930608 -9.930197 -9.928214 -9.903777 -7.713926 -5.737270 -5.731789 -5.723348 -0.965595 -0.945776 -0.930003 -0.846161 -0.809326 -0.754376 -0.717170 -0.702121 -0.692852 -0.660648 -0.626054 -0.598694 -0.570992 -0.563315 -0.534560 -0.521317 -0.476891 -0.456399 -0.447670 -0.435875 -0.431205 -0.420277 -0.413928 -0.406525 -0.406105 -0.397554 -0.393826 -0.381096 -0.377456 -0.364922 -0.359423 -0.352381 -0.344378 -0.337775 -0.333012 -0.322913 -0.315201 -0.301863 -0.280792 -0.271799 -0.251409 -0.236126 -0.227605 -0.212834 -0.205593 -0.202067 -0.106426 -0.060144 -0.027139 -0.018875 -0.015475 0.012126 0.039407 0.076176 0.078461 0.082936 0.089092 0.103119 0.106764 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74106 1.22733 0.97806 1.00755 1.08362 0.85508 1.78894 1.81045 1.79571 0.21213 0.20932 0.21133 0.58145 0.84924 0.66534 0.29654 0.92512 0.53030 1.13236 0.85948 0.94815 0.90291 1.15015 1.16189 1.12512 0.35760 0.43004 0.34888 1.13253 0.85917 0.97316 0.87439 1.31738 0.97972 1.07000 0.44667 0.36819 0.22663 1.13252 0.85921 0.97122 0.86346 1.29494 1.05343 1.03057 0.45258 0.39645 0.22294 1.15918 0.83110 0.82439 0.72107 0.96015 1.15082 0.99711 0.12177 0.48416 0.17657 1.17431 0.81402 0.72858 0.63368 0.79479 0.91584 0.90481 0.03727 0.11017 0.09307 1.17461 0.81372 0.78779 0.37983 0.93580 0.66804 0.85750 0.04086 0.17418 0.04627 1.17442 0.81418 0.74237 0.63122 0.98544 0.76576 0.82844 0.25708 0.06911 0.08875 1.17432 0.81390 0.75150 0.45198 0.90103 0.80571 0.91334 -0.10625 0.22423 -0.26352 1.17440 0.81396 0.75414 0.56409 0.93537 0.74858 0.92313 0.09809 0.23329 0.10018 1.17440 0.81395 0.75498 0.57701 0.91821 0.72743 0.95611 0.04693 0.21098 0.19470 1.17459 0.81421 0.79526 0.23760 0.87231 0.72876 0.86629 0.08584 0.15875 0.03050 1.17436 0.81406 0.75007 0.54025 0.90546 0.78076 0.93462 -0.04801 0.22926 0.16187 1.17434 0.81404 0.74782 0.54884 0.93568 0.78319 0.90754 0.01096 0.24351 -0.00653 1.17448 0.81395 0.74799 0.66799 0.85439 0.77232 0.93105 0.00363 0.25523 -0.00173 1.17419 0.81432 0.72643 0.71217 0.89682 0.93548 0.90554 0.18535 0.23690 0.18546 1.17426 0.81437 0.72465 0.81939 0.89530 0.95603 0.84753 0.22740 0.24268 0.15828 0.50657 0.23240 0.51074 0.24083 0.51699 0.24451 0.47792 0.17677 0.51672 0.24056 0.50973 0.21338 0.51339 0.23861 0.51612 0.23907 0.48558 0.17149 0.50395 0.24372 0.51020 0.26988 0.50366 0.24292 0.50639 0.22249 0.50650 0.22341 0.50486 0.22791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.231442 -0.416582 -0.247843 -0.277318 -0.426316 -0.206532 0.121393 -0.356777 0.333747 -0.345227 -0.374702 0.235902 -0.242693 -0.159387 -0.219285 -0.772666 -0.859897 0.261030 0.248427 0.238496 0.345312 0.242722 0.276887 0.248005 0.244812 0.342937 0.252327 0.219920 0.253421 0.271118 0.270091 0.267233 0.00000 1.36785247e+00 4.29645707e-01 7.29952792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4767 1.0921 1.8554 4.0893 -84.0972 -116.6208 -110.9763 1.2127 -5.5417 1.3130 19.8009 -12.7227 -7.0782 1.2127 -5.5417 1.3130 30.2037 -63.0223 37.0089 -39.3349 -30.8861 133.4340 -5.5284 -32.4296 19.2064 -7.3946 -6949.2137 -653.6858 -809.1001 -94.5808 89.1419 -227.1066 20.0616 166.9153 16.1960 -1475.2677 -1613.2990 -234.8114 74.0616 61.9634 -25.1527 0 -1143.7448835 5.633E-9 1.879E-5 14.7214769,-9.4590224,-5.2624545,0.9016321,-4.1201553,0.9761731 C01 [X(C12H15N1O3S1)] 1.3678525 0.4296457 0.7299528 @ 0.000002663 -0.000002223 0.000040883 -0.000006900 -0.000000241 -0.000000260 -0.000028536 -0.000001389 0.000007847 0.000001218 0.000012845 -0.000037341 0.000055876 0.000033177 0.000004869 -0.000040880 -0.000008640 -0.000007560 0.000024140 0.000003966 -0.000004558 0.000002226 -0.000009682 0.000001464 -0.000029397 -0.000004694 -0.000011835 0.000008464 0.000005810 0.000004237 0.000024605 0.000005603 -0.000000553 0.000011121 -0.000017152 0.000035863 -0.000014432 -0.000005183 0.000014590 -0.000034026 -0.000002989 0.000022565 0.000044750 -0.000003900 -0.000037898 -0.000029155 -0.000060997 0.000044314 -0.000023993 -0.000003934 -0.000050748 0.000010202 0.000002370 -0.000001553 0.000006670 -0.000002010 -0.000003991 -0.000001449 0.000000254 -0.000003116 -0.000018733 -0.000001891 -0.000004711 0.000009597 0.000004188 -0.000002163 -0.000001948 -0.000000149 0.000000754 0.000004005 -0.000005813 -0.000002588 -0.000000748 -0.000008685 0.000000460 0.000000968 0.000002976 -0.000001781 -0.000000788 0.000027698 -0.000011506 0.000009924 0.000019803 -0.000013824 0.000001392 0.000022107 -0.000016692 -0.000011787 -0.000001959 0.000014230 0.000019457 -0.000003071 0.000007793 0.000005493 0.000003802 0.000012810 238.19829999999985 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268551 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15613.inp" -scrdir="/scratch/" chk=000268551-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 000268551 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000035 0.062764 0.013965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.231609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.8859794574 208 480 208 67 67 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.808139 0.000000 6.892552 3.430739 0.000000 9.452162 4.203864 4.840826 0.000000 8.405767 2.956585 2.629520 2.319910 0.000000 7.058503 2.503338 2.425146 2.827012 1.467045 0.000000 6.153713 2.999411 1.272343 4.279227 2.428867 1.540326 0.000000 7.238059 1.460311 3.438086 3.271430 2.490772 1.564255 2.563653 0.000000 4.669190 3.809006 2.409411 5.328569 3.814626 2.613654 1.484761 3.253087 0.000000 4.090351 4.355452 3.704628 5.375056 4.438195 3.041873 2.559987 3.433100 1.424817 0.000000 4.160323 4.676717 2.841496 6.662463 4.922900 3.894212 2.496539 4.450910 1.421522 2.444398 0.000000 9.449221 3.839340 3.982042 1.271348 1.385289 2.490013 3.722167 3.227108 5.004845 5.386070 6.206728 0.000000 2.764318 5.520032 4.862695 6.701954 5.839883 4.442652 3.839128 4.685780 2.459621 1.404263 2.819005 6.777533 0.000000 2.870821 5.776722 4.243198 7.778499 6.220021 5.069000 3.800467 5.478301 2.462796 2.827398 1.404765 7.451158 2.453714 0.000000 1.821899 6.146800 5.089133 7.804603 6.615425 5.299105 4.333735 5.583752 2.850003 2.450975 2.444690 7.706163 1.422194 1.419197 0.000000 10.770402 4.897528 4.738826 2.455607 2.465901 3.847153 4.830722 4.591194 6.222065 6.766188 7.288664 1.524693 8.160669 8.602957 8.997105 0.000000 1.877347 8.606520 7.336308 10.656696 9.283871 8.052027 6.886202 8.293277 5.474375 5.339006 4.505314 10.462517 4.229518 3.109713 2.893575 11.666407 0.000000 6.896730 3.425362 3.221830 2.587054 2.107400 1.107881 2.199456 2.165321 2.853025 2.819568 4.245142 2.657651 4.173510 5.249757 5.229032 4.106435 8.078631 0.000000 8.048997 2.137367 4.344269 2.670632 2.733073 2.170381 3.498276 1.107612 4.222793 4.192525 5.494636 2.966888 5.418950 6.482729 6.458841 4.337469 9.228786 2.432245 0.000000 6.379362 2.047667 3.863822 4.110795 3.445362 2.210328 2.807972 1.101015 2.957192 2.827980 4.106060 4.215918 3.900930 4.910020 4.832188 5.635474 7.519889 2.533570 1.805758 0.000000 8.573220 3.272998 2.106130 3.250560 1.028273 2.114128 2.431238 3.170381 3.910159 4.810521 4.780824 2.123207 6.173185 6.152680 6.755273 2.654783 9.258153 2.885053 3.604025 4.073588 0.000000 4.915753 4.237024 4.066921 4.594667 4.103823 2.706805 2.814984 3.034364 2.196802 1.095115 3.446883 4.821464 2.153133 3.922188 3.432839 6.277664 6.321876 2.176534 3.548980 2.489222 4.686911 0.000000 5.046789 4.760583 2.489862 6.940869 4.946477 4.183863 2.665145 4.805958 2.164673 3.429342 1.094974 6.296942 3.913812 2.177445 3.442688 7.200859 5.069734 4.728841 5.881277 4.653628 4.583826 4.345522 0.000000 2.859249 6.176340 5.829094 7.028507 6.497842 5.079754 4.725467 5.206578 3.449987 2.168758 3.914423 7.286387 1.095447 3.447087 2.185230 8.723456 4.609146 4.632751 5.776125 4.347751 6.950813 2.471182 5.009206 0.000000 3.058675 6.563705 4.879827 8.769002 7.083218 6.019997 4.656903 6.422321 3.444928 3.921070 2.160536 8.360825 3.452766 1.093798 2.191992 9.434485 2.601261 6.274097 7.460890 5.878792 6.903710 5.015935 2.496476 4.362340 0.000000 8.609176 0.991857 3.403995 3.913103 2.560825 2.644186 3.248867 2.001830 4.344813 5.023477 5.202905 3.344321 6.273796 6.418261 6.890566 4.173474 9.352212 3.633070 2.415767 2.871788 2.760347 4.863408 5.137633 6.961758 7.174658 0.000000 11.550573 5.124666 5.568292 2.764039 3.200771 4.513644 5.621894 4.941279 7.011097 7.503262 8.105821 2.156386 8.902110 9.419243 9.783322 1.103624 12.483417 4.806030 4.508133 6.013679 3.468190 6.953476 8.023097 9.422821 10.262546 4.335929 0.000000 10.805813 4.923645 4.336595 3.368944 2.575261 4.040285 4.715699 4.866424 6.173209 6.930558 7.072186 2.208145 8.317473 8.438887 9.000459 1.103354 11.535117 4.504934 4.831882 5.916592 2.318201 6.606552 6.822933 8.994122 9.178065 4.117870 1.796759 0.000000 11.147258 5.853794 5.347238 2.776285 3.186952 4.460665 5.408708 5.373245 6.723559 7.179474 7.804750 2.153982 8.538986 9.076219 9.411806 1.103743 12.087412 4.491304 5.083132 6.355201 3.382132 6.642799 7.758219 9.045744 9.919344 5.196861 1.775680 1.796349 0.000000 2.488875 8.192751 7.125376 10.645887 9.155618 7.945301 6.746812 8.053885 5.400676 5.428659 4.334789 10.391876 4.457448 3.025660 3.100628 11.576387 1.100752 8.110992 9.031943 7.284008 9.087903 6.447220 4.779502 4.959475 2.376691 8.948337 12.344424 11.394557 12.087747 0.000000 2.490067 8.774580 7.074847 10.620405 9.152159 8.018465 6.753619 8.454869 5.411549 5.440249 4.340857 10.342639 4.466150 3.030890 3.107737 11.461502 1.100805 8.046928 9.416614 7.788888 9.040883 6.454713 4.782850 4.964854 2.379051 9.437135 12.338855 11.270868 11.825485 1.815299 0.000000 2.411178 9.612806 8.431633 11.633266 10.336082 9.076402 7.953270 9.274669 6.521931 6.275919 5.598277 11.490008 5.067687 4.197988 3.830069 12.717978 1.100594 9.053774 10.179113 8.453483 10.337602 7.206440 6.168400 5.270176 3.690949 10.386197 13.531710 12.610876 13.121540 1.797931 1.798025 0.000000 C12H15NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:16,17,10,11,13,14,8,12,9,15,6,7,5,2,4,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:32SOO1O1NCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s2s6;s7;s9;s9;s4s5;s10;s11;s1s13s14;s12;s1;s6;s8;s8;s5;s10;s11;s13;s14;s2;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1510597 0.1528170 0.1486462 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= 9316 NPrTT= 46761 LenC2= 7952 LenP2D= 25507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1143.34386265680 -1143.20366480233 0.140197854473 -1143.59510533646 -0.391440534134 -1143.58944087278 0.005664463683 -1143.69946707276 -0.110026199980 -1143.74360189533 -0.044134822574 -1143.74459048413 -0.000988588802 -1143.74481221606 -0.000221731925 -1143.74484870006 -0.000036484002 -1143.74485038522 -0.000001685158 -1143.74492256409 -0.000072178873 -1143.74492222929 0.000000334805 -1143.74492275559 -0.000000526307 -1143.74492292503 -0.000000169440 -1143.74492295017 -0.000000025133 -1143.74492295141 -0.000000001242 -1143.74492295167 -0.000000000256 -1143.74492295166 0.000000000008 -1143.74492295166 -0.000000000003 -1143.74492295 19 1.139101200950e+03 -5.194221551078e+03 1.657489447719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 7.52D+02 2.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 2.00D+02 2.22D+00. 96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 1.01D+00 8.77D-02. 96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 5.31D-04 2.50D-03. 73 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 6.82D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 5.44D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 1.38D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.448 -9.162 153.775 5.593 2.609 92.696 493.896 -49.623 358.810 10.335 11.871 142.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.600S Thu Mar 1 10:47:08 2018 -88.11282 -18.76855 -18.76055 -18.73207 -14.02923 -10.00477 -10.00164 -9.96530 -9.95729 -9.95125 -9.94230 -9.93476 -9.93300 -9.93062 -9.93021 -9.92822 -9.90378 -7.71392 -5.73727 -5.73179 -5.72334 -0.96560 -0.94578 -0.93000 -0.84616 -0.80933 -0.75438 -0.71717 -0.70212 -0.69285 -0.66065 -0.62606 -0.59870 -0.57100 -0.56332 -0.53456 -0.52132 -0.47689 -0.45640 -0.44767 -0.43588 -0.43121 -0.42028 -0.41393 -0.40653 -0.40611 -0.39755 -0.39383 -0.38110 -0.37746 -0.36492 -0.35943 -0.35238 -0.34438 -0.33778 -0.33301 -0.32292 -0.31520 -0.30187 -0.28079 -0.27180 -0.25141 -0.23612 -0.22761 -0.21283 -0.20559 -0.20207 -0.10643 -0.06015 -0.02714 -0.01888 -0.01548 0.01211 0.03940 0.07617 0.07845 0.08294 0.08909 0.10311 0.10675 0.11468 0.12870 0.13084 0.13827 0.14375 0.14392 0.14870 0.15521 0.16008 0.16480 0.17176 0.17929 0.18422 0.19455 0.20596 0.21967 0.22480 0.22733 0.23528 0.24617 0.25113 0.25750 0.26805 0.27268 0.28710 0.28908 0.29413 0.29911 0.30841 0.31284 0.32905 0.33852 0.34475 0.35237 0.35815 0.36388 0.36688 0.37822 0.38292 0.39147 0.39530 0.40625 0.41060 0.41918 0.42854 0.44998 0.45273 0.46250 0.47980 0.48680 0.49432 0.50662 0.51287 0.52457 0.56397 0.57894 0.58859 0.59997 0.60229 0.61721 0.63073 0.63394 0.65301 0.67935 0.68922 0.70539 0.73605 0.75142 0.76245 0.77110 0.79196 0.81762 0.83182 0.85324 0.86312 0.87637 0.88643 0.89189 0.90851 0.92485 0.94842 0.97132 0.98711 1.00607 1.01656 1.02764 1.04454 1.04703 1.05032 1.06602 1.07974 1.08926 1.10661 1.12941 1.14545 1.16872 1.19059 1.20050 1.22000 1.27919 1.32811 1.35512 1.45387 1.48341 1.63826 1.67877 1.70741 5.10208 5.12201 5.21619 7.42472 22.28936 22.39998 22.48575 22.52137 22.54715 22.55570 22.59055 22.60866 22.61789 22.66869 22.70758 22.76637 31.49679 41.48624 41.53442 41.55240 191.67920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.231367 -0.416575 -0.247875 -0.277281 -0.426206 -0.207115 0.121730 -0.356631 0.333514 -0.345157 -0.374774 0.235830 -0.242687 -0.159412 -0.219192 -0.772643 -0.859848 0.261181 0.248440 0.238504 0.345285 0.242771 0.276926 0.248018 0.244823 0.342933 0.252322 0.219919 0.253405 0.271112 0.270085 0.267232 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 S O O O N C C C C C C C C C C C C 0.231367 -0.073642 -0.247875 -0.277281 -0.080921 0.054066 0.121730 0.130313 0.333514 -0.102386 -0.097849 0.235830 0.005331 0.085411 -0.219192 -0.046997 -0.051418 0.00000 1.34762653e+00 7.74091546e-01 -4.15535955e-01 2.93447701e+02 -9.16232862e+00 1.53774830e+02 5.59317111e+00 2.60877642e+00 9.26956976e+01 -2.3725 -0.0018 -0.0012 -0.0004 7.5752 12.3444 26.6899 44.1380 59.2625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6692 44.1367 59.2518 61.0330 62.7741 77.0477 93.2594 99.6845 112.1590 150.5835 178.0586 206.6701 220.1161 234.2968 263.0786 280.3902 317.2467 337.7158 374.5809 401.1826 408.1110 460.9778 481.0862 506.0925 538.4523 594.6476 625.1975 628.8815 662.8383 675.7715 716.4843 731.7008 742.2946 792.8550 831.7233 843.4770 863.4464 945.0138 963.2353 968.6594 969.6180 978.9019 989.0784 990.8010 1002.6111 1007.5214 1030.5075 1042.8136 1077.0086 1127.7394 1130.2508 1176.6092 1196.5476 1208.1526 1242.9808 1266.9332 1302.8756 1333.4316 1341.8818 1351.8069 1362.7234 1373.7730 1387.5505 1419.5704 1450.3123 1454.9152 1455.4990 1461.1291 1471.2513 1473.3466 1485.0955 1541.7237 1573.6456 1604.8999 1609.8552 2995.2298 2998.0290 3006.6624 3011.6965 3098.3636 3100.6071 3102.8372 3131.2093 3134.9096 3139.0262 3149.8843 3156.1268 3170.2164 3456.6813 3545.0343 4.4535 3.9580 1.3116 5.5766 3.4030 4.2225 4.4184 5.2076 4.7702 4.6363 3.5699 1.6999 1.8096 5.4015 4.2537 3.5959 5.2244 3.8437 1.6085 2.7362 2.8967 4.4990 3.4599 5.7813 4.0180 3.5648 5.8078 4.4669 5.7999 6.2998 4.6326 1.1603 4.1840 3.2971 1.5228 1.5138 3.1225 2.5222 1.3891 3.9673 1.2405 1.8718 1.4218 1.3508 3.2925 2.5819 1.7850 1.6580 3.4643 1.6361 1.9287 1.3086 1.3723 1.3156 1.5703 2.3544 1.3075 1.3023 1.8563 1.2098 2.4804 1.4017 1.2355 4.2284 1.0575 1.5190 1.0581 1.0756 1.1119 1.4222 2.2331 7.5446 7.9621 6.2000 6.5166 1.0688 1.0358 1.0783 1.0291 1.0978 1.0996 1.1013 1.1064 1.0874 1.1021 1.0877 1.0965 1.0959 1.0775 1.0654 0.0019 0.0045 0.0027 0.0122 0.0079 0.0148 0.0226 0.0305 0.0354 0.0619 0.0667 0.0428 0.0517 0.1747 0.1735 0.1666 0.3098 0.2583 0.1330 0.2595 0.2843 0.5633 0.4718 0.8724 0.6864 0.7427 1.3375 1.0409 1.5014 1.6950 1.4012 0.3660 1.3583 1.2211 0.6207 0.6345 1.3716 1.3271 0.7594 2.1932 0.6871 1.0568 0.8195 0.7813 1.9501 1.5442 1.1168 1.0623 2.3676 1.2260 1.4516 1.0674 1.1576 1.1314 1.4294 2.2266 1.3077 1.3643 1.9693 1.3025 2.7138 1.5586 1.4015 5.0205 1.3106 1.8945 1.3207 1.3530 1.4180 1.8189 2.9018 10.5657 11.6170 9.4089 9.9505 5.6497 5.4855 5.7434 5.4994 6.2091 6.2285 6.2468 6.3913 6.2964 6.3983 6.3585 6.4353 6.4894 7.5856 7.8885 1.0127 1.4767 0.1841 2.9846 2.6489 4.1241 7.2171 1.0100 0.4645 16.9988 7.7054 2.4564 4.7858 5.4889 3.5715 12.2755 1.8349 18.3026 139.8710 31.4579 2.5770 4.4686 28.0151 49.0103 10.5927 10.1129 3.1374 6.7453 1.5539 2.4180 1.9393 66.6133 9.0747 3.7894 25.0811 21.7932 35.9665 101.1582 13.6777 15.5382 4.6927 10.2115 5.5289 6.6782 85.5208 3.6808 27.8394 15.0376 112.8400 15.6438 3.8407 74.7953 23.6503 8.9744 26.8528 135.0751 3.5744 25.6511 66.2845 44.7346 60.8053 80.3019 80.9556 20.8255 29.8169 370.0870 17.4019 23.1291 21.7797 167.1038 27.9098 115.8681 156.5669 243.3324 62.4207 30.3745 9.4221 22.6705 21.7826 7.7413 27.7829 19.5470 14.5983 5.7609 5.6265 0.3772 11.0264 6.5774 120.3450 5.2709 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.07 -0.15 0.02 0.07 0.01 0.01 0.14 0.07 -0.01 -0.12 0.01 0.00 0.01 0.00 0.01 0.08 0.00 0.00 0.12 -0.08 0.02 0.08 0.00 0.00 0.11 0.00 -0.01 0.15 0.01 0.00 0.04 0.05 -0.01 -0.10 0.00 -0.01 0.11 0.01 0.00 -0.01 0.00 -0.01 0.02 0.08 -0.02 -0.20 0.01 0.01 -0.27 0.03 0.00 0.10 -0.07 0.01 0.05 -0.08 0.03 0.14 0.01 0.00 0.03 -0.01 -0.01 0.22 0.01 0.00 0.01 -0.01 -0.01 0.14 0.01 0.00 -0.08 -0.13 0.01 0.01 0.00 -0.10 -0.34 0.03 -0.02 -0.09 0.23 0.06 -0.26 0.11 0.07 -0.28 -0.07 -0.05 -0.30 0.01 0.01 -0.36 0.03 0.03 0.13 0.00 -0.15 -0.05 0.01 -0.04 -0.04 -0.10 0.07 -0.01 0.01 0.01 -0.03 0.00 -0.03 -0.07 0.01 -0.04 -0.03 -0.02 -0.10 -0.09 0.01 -0.03 0.00 0.03 -0.03 0.08 0.00 -0.01 -0.05 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