Gaussian 09 GINC-KIMIK2027 CBGUSER 000178608 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.14666099999988 0 1 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2080.inp" -scrdir="/scratch/" chk=000178608.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178608 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 2 3 6 7 16 12 13 14 15 8 9 10 11 12 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 1.9624 1.6365 1.6603 1.6602 1.4183 1.4267 1.4266 1.4266 1.4268 1.4691 1.4691 1.4692 1.4692 1.5239 1.0946 1.0938 1.5237 1.0933 1.093 1.5239 1.0946 1.0967 1.5236 1.0965 1.095 1.0948 1.097 1.0969 1.0948 1.0947 1.0969 1.0967 1.0947 1.0908 1.0937 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 1 1 1 3 3 6 2 12 14 2 2 8 2 2 10 6 6 6 12 12 17 6 6 6 13 13 19 7 7 7 14 14 21 7 7 7 15 15 23 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 10 10 29 5 5 5 11 11 31 3 3 3 33 33 34 2 2 2 2 2 2 3 4 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 112.6848 116.5499 114.8375 104.9696 102.5646 103.7394 120.3563 110.5267 110.5331 116.591 116.5873 109.7967 116.5964 116.5884 109.7932 111.094 110.8085 110.6169 108.1178 108.8127 107.2678 111.1231 110.7162 111.2571 108.5204 107.2142 107.8651 111.0955 110.9659 109.5654 108.2499 109.3933 107.4845 111.1311 109.7232 110.3933 109.338 108.5298 107.6468 110.3495 107.7234 109.5701 109.9561 111.5734 107.5525 110.3964 109.5265 107.7037 111.5874 109.9691 107.5389 110.349 107.7032 109.5761 109.9271 111.5812 107.5881 110.3881 109.5343 107.7085 111.5825 109.9345 107.5755 110.7246 107.8854 111.7389 107.8452 110.5863 107.8999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 6 7 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 13 13 13 12 12 12 15 15 15 14 14 14 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 33 34 35 8 25 26 9 27 28 10 29 30 11 31 32 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 15 23 24 15 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 -67.8319 59.9919 168.1401 172.7311 40.35 47.2896 -85.0915 -59.9993 167.6196 68.3365 -64.0464 -169.078 58.539 -59.9953 167.6218 -89.6826 152.5174 34.069 -60.0745 179.8798 63.1598 60.0149 -63.2388 -179.9083 -60.0773 179.9249 63.1706 60.0142 -63.2331 -179.9529 170.3854 50.1761 -68.6566 -54.2068 -174.4161 66.7512 -170.4519 68.873 -51.0643 54.1385 -66.5366 173.526 170.3882 49.9055 -68.6264 -54.2005 -174.6832 66.7848 -170.4476 68.5083 -49.9719 54.1372 -66.9068 174.6129 57.4529 176.1448 -64.6078 179.2449 -62.0632 57.1842 -64.5607 54.1312 173.3786 -57.3162 64.7313 -176.0209 64.6454 -173.3071 -54.0593 -179.0915 -57.044 62.2038 57.4519 176.1007 -64.6215 179.5274 -61.8238 57.4541 -63.6347 55.0142 174.292 -57.3123 64.7359 -175.9963 63.9578 -173.994 -54.7261 -178.883 -56.8347 62.4331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49219 LenC2= 9307 LenP2D= 29246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00779 0.00786 0.01053 0.01088 0.01233 0.01394 0.01623 0.01671 0.02137 0.02557 0.02738 0.03429 0.03451 0.04301 0.04507 0.05074 0.05097 0.05201 0.05232 0.05618 0.05646 0.05862 0.05907 0.06353 0.06371 0.06374 0.06404 0.08578 0.08756 0.08814 0.08847 0.08861 0.08928 0.08955 0.09087 0.09147 0.10210 0.10754 0.10937 0.10970 0.11306 0.11629 0.11690 0.11699 0.11829 0.12347 0.13196 0.13240 0.15470 0.15705 0.15995 0.16043 0.16365 0.16607 0.16798 0.17007 0.19239 0.21126 0.22152 0.22764 0.23071 0.24207 0.28636 0.28658 0.29982 0.30098 0.30746 0.33983 0.34030 0.34033 0.34041 0.34050 0.34073 0.34229 0.34253 0.34264 0.34275 0.34279 0.34291 0.34309 0.34357 0.34389 0.34456 0.34478 0.34562 0.34569 0.34631 0.34691 0.35216 0.35717 0.38185 0.40261 0.40348 0.40420 0.40440 0.41109 0.42240 0.43312 RFO step: Lambda=-2.80520147D-07. 1 2 3 0.00268199 0.00000325 0.00000000 0.00000217 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.94251 3.33311 3.28412 3.31970 2.78781 2.78009 2.78668 2.77810 2.78316 2.80425 2.79515 2.81645 2.81609 2.91101 2.08612 2.09844 2.90865 2.09931 2.08873 2.90812 2.08818 2.10068 2.90775 2.10125 2.08134 2.08392 2.10234 2.10103 2.08312 2.08359 2.10205 2.10033 2.08345 2.08995 2.08068 2.09055 2.00573 1.96733 2.12162 1.89578 1.66414 1.77320 2.05017 1.92554 1.92001 2.10211 2.13595 1.98838 2.02125 2.07880 1.95272 1.89876 1.90393 1.92158 1.92976 1.91092 1.89895 1.89442 1.92820 1.90171 1.90872 1.93608 1.89491 1.89238 1.90575 1.93310 1.92135 1.91651 1.89483 1.88730 1.93309 1.90127 1.91334 1.92442 1.90444 1.94206 1.84058 1.91666 1.93724 1.91271 1.91347 1.94211 1.91588 1.83933 1.91312 1.93743 1.91481 1.94376 1.84223 1.91789 1.93305 1.91158 1.91434 1.94720 1.91585 1.84020 1.91102 1.93322 1.91529 1.93112 1.83807 1.93523 1.91797 1.91432 1.92606 -0.60865 1.61309 -2.85219 3.02369 0.25932 0.78019 -1.98418 -0.96098 2.55783 1.04976 -1.35872 -3.07529 0.79941 -1.15056 2.72414 -1.37814 2.83342 0.75002 -1.02136 -3.12337 1.09950 1.02870 -1.09218 3.13019 -1.01499 -3.11389 1.10640 1.01862 -1.10297 3.11837 2.51599 0.40954 -1.67309 -0.97285 -3.07930 1.12125 -2.51904 1.67145 -0.40885 0.97737 -1.11533 3.08755 2.80379 0.71027 -1.37545 -1.01946 -3.11298 1.08449 -2.83008 1.35627 -0.73845 1.01806 -1.07878 3.10969 0.97261 3.01663 -1.15055 3.06309 -1.17608 0.93993 -1.12809 0.91593 3.03194 -0.98448 1.13801 -3.02709 1.12032 -3.04038 -0.92230 -3.07332 -0.95083 1.16725 1.00599 3.05047 -1.11907 3.08973 -1.14897 0.96468 -1.10823 0.93625 3.04989 -1.00755 1.11684 -3.05177 1.10162 -3.05718 -0.94260 -3.08456 -0.96017 1.15440 0.00017 -0.00011 0.00005 0.00009 0.00002 0.00002 0.00005 0.00001 0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00005 0.00004 0.00002 -0.00004 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00030 -0.00057 0.00041 0.00029 -0.00017 0.00005 0.00015 0.00010 0.00019 -0.00026 -0.00015 -0.00016 -0.00019 -0.00009 0.00004 -0.00013 -0.00005 -0.00019 0.00004 -0.00002 -0.00004 -0.00006 0.00001 -0.00013 0.00000 -0.00004 -0.00004 -0.00009 -0.00003 -0.00004 -0.00006 -0.00009 -0.00004 -0.00002 -0.00003 0.00003 -0.00019 -0.00007 -0.00008 0.00033 0.00001 0.00008 0.00013 0.00016 0.00021 0.00015 0.00014 0.00052 0.00041 -0.00012 0.00011 -0.00005 -0.00001 0.00000 -0.00011 0.00011 0.00005 -0.00005 -0.00009 -0.00001 0.00007 -0.00006 0.00014 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00007 0.00021 -0.00030 0.00008 -0.00008 -0.00019 -0.00009 0.00015 0.00015 0.00005 -0.00017 -0.00010 -0.00018 0.00011 0.00023 0.00010 -0.00013 -0.00019 -0.00004 0.00014 0.00013 0.00008 -0.00004 -0.00011 -0.00022 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0.00033 0.00032 0.00010 0.00034 0.00064 0.00042 0.00066 0.00045 0.00023 0.00046 0.00014 0.00008 0.00035 0.00020 0.00014 0.00041 0.00017 0.00010 0.00037 3.94311 3.33227 3.28442 3.32001 2.78765 2.78020 2.78694 2.77822 2.78343 2.80396 2.79495 2.81621 2.81596 2.91112 2.08610 2.09836 2.90869 2.09917 2.08873 2.90808 2.08813 2.10064 2.90777 2.10116 2.08134 2.08390 2.10229 2.10096 2.08309 2.08359 2.10197 2.10025 2.08340 2.08989 2.08068 2.09052 2.00527 1.96723 2.12178 1.89608 1.66429 1.77325 2.05066 1.92564 1.92008 2.10260 2.13620 1.98878 2.02180 2.07868 1.95258 1.89893 1.90399 1.92159 1.92989 1.91061 1.89889 1.89447 1.92819 1.90168 1.90855 1.93612 1.89501 1.89239 1.90593 1.93315 1.92153 1.91621 1.89474 1.88726 1.93311 1.90139 1.91345 1.92417 1.90448 1.94194 1.84044 1.91660 1.93739 1.91295 1.91338 1.94190 1.91584 1.83911 1.91326 1.93768 1.91489 1.94359 1.84207 1.91787 1.93317 1.91175 1.91438 1.94724 1.91579 1.83993 1.91101 1.93339 1.91543 1.93097 1.83814 1.93531 1.91792 1.91446 1.92598 -0.60912 1.61239 -2.85274 3.02538 0.25725 0.78232 -1.98582 -0.95911 2.55594 1.05177 -1.35704 -3.07366 0.80072 -1.14858 2.72580 -1.37944 2.83223 0.74884 -1.02140 -3.12344 1.09964 1.02895 -1.09193 3.13050 -1.01476 -3.11362 1.10672 1.01825 -1.10331 3.11806 2.51308 0.40633 -1.67628 -0.97233 -3.07907 1.12150 -2.51581 1.67486 -0.40555 0.97704 -1.11548 3.08730 2.80286 0.70902 -1.37672 -1.02010 -3.11394 1.08351 -2.82913 1.35710 -0.73776 1.01842 -1.07853 3.10980 0.97214 3.01601 -1.15102 3.06287 -1.17644 0.93971 -1.12849 0.91539 3.03153 -0.98436 1.13803 -3.02673 1.12036 -3.04044 -0.92201 -3.07323 -0.95084 1.16758 1.00631 3.05057 -1.11874 3.09037 -1.14855 0.96533 -1.10778 0.93648 3.05036 -1.00740 1.11692 -3.05142 1.10183 -3.05704 -0.94219 -3.08439 -0.96007 1.15477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000023 0.008295 0.002682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.396987e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 2 3 6 7 16 12 13 14 15 8 9 10 11 12 17 18 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 2.0863 1.7638 1.7379 1.7567 1.4752 1.4712 1.4746 1.4701 1.4728 1.4839 1.4791 1.4904 1.4902 1.5404 1.1039 1.1104 1.5392 1.1109 1.1053 1.5389 1.105 1.1116 1.5387 1.1119 1.1014 1.1028 1.1125 1.1118 1.1023 1.1026 1.1124 1.1114 1.1025 1.106 1.101 1.1063 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 1 1 1 3 3 6 2 12 14 2 2 8 2 2 10 6 6 6 12 12 17 6 6 6 13 13 19 7 7 7 14 14 21 7 7 7 15 15 23 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 10 10 29 5 5 5 11 11 31 3 3 3 33 33 34 2 2 2 2 2 2 3 4 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 114.9197 112.7198 121.5596 108.6204 95.3484 101.597 117.4658 110.3255 110.0083 120.4421 122.3808 113.9256 115.8091 119.1066 111.8828 108.7912 109.0872 110.0986 110.5671 109.4876 108.8017 108.5421 110.4775 108.9602 109.3616 110.929 108.5704 108.4255 109.1916 110.7586 110.0855 109.8079 108.5657 108.1343 110.7579 108.9349 109.6266 110.2611 109.1162 111.2717 105.4573 109.8167 110.9959 109.59 109.6337 111.2745 109.7721 105.3859 109.6135 111.0064 109.7108 111.369 105.552 109.8868 110.7555 109.5255 109.6838 111.5664 109.7703 105.4357 109.4936 110.7653 109.7382 110.6452 105.3136 110.8808 109.8918 109.6826 110.355 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 1 6 7 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 13 13 13 12 12 12 15 15 15 14 14 14 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 33 34 35 8 25 26 9 27 28 10 29 30 11 31 32 12 17 18 12 17 18 13 19 20 13 19 20 14 21 22 14 21 22 15 23 24 15 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 -34.8732 92.4231 -163.4186 173.2446 14.8581 44.7015 -113.685 -55.0604 146.5531 60.1466 -77.8491 -176.2012 45.8031 -65.9225 156.0818 -78.9617 162.3431 42.9731 -58.5194 -178.9558 62.9967 58.9402 -62.5771 179.3469 -58.1547 -178.4128 63.3922 58.3629 -63.1952 178.6697 144.1558 23.4647 -95.8612 -55.74 -176.4311 64.243 -144.3305 95.7671 -23.4256 55.9989 -63.9035 176.9038 160.6452 40.6954 -78.8073 -58.4107 -178.3604 62.1368 -162.1516 77.7084 -42.3102 58.3306 -61.8094 178.172 55.7264 172.8401 -65.9217 175.502 -67.3843 53.8538 -64.6347 52.479 173.7171 -56.4063 65.2033 -173.4395 64.1895 -174.2008 -52.8436 -176.0882 -54.4785 66.8787 57.6388 174.779 -64.118 177.0286 -65.8311 55.2718 -63.4971 53.6431 174.7461 -57.7282 63.9902 -174.8537 63.1184 -175.1632 -54.0071 -176.7323 -55.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962387 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0.89922 0.96136 0.02649 0.11774 0.17963 1.17433 0.81414 0.74452 0.59561 0.76920 0.90141 0.95142 0.07323 0.11667 0.18705 1.17433 0.81413 0.74479 0.59563 0.95152 0.89740 0.77365 0.17728 0.12031 0.08060 1.17433 0.81415 0.74618 0.58707 0.78148 0.87766 0.96206 0.07256 0.11927 0.18207 1.17433 0.81415 0.74607 0.58925 0.94087 0.82597 0.85503 0.16543 0.08821 0.11978 1.17427 0.81441 0.74772 0.65544 0.78641 0.90199 0.98045 0.09880 0.16264 0.18548 0.51412 0.23631 0.51940 0.25443 0.52218 0.25240 0.51183 0.22691 0.51514 0.24689 0.51442 0.23971 0.51432 0.24719 0.51411 0.23869 0.51867 0.25460 0.51851 0.28736 0.51827 0.28336 0.51859 0.25505 0.51864 0.25531 0.51890 0.29102 0.51881 0.28704 0.51866 0.25508 0.52093 0.26025 0.51615 0.23751 0.51554 0.24667 -1.6461 1.3013 2.4853 3.2526 -121.2536 -110.4886 -113.9565 3.8782 5.8719 -7.7640 -6.0207 4.7443 1.2764 3.8782 5.8719 -7.7640 -9.2900 83.1417 62.4742 -5.6313 -32.1122 10.1468 -6.1290 39.3413 35.8147 1.7972 -3950.1747 -1533.3570 -828.3422 -34.7301 173.4193 46.3001 -150.3093 -5.8539 -106.0176 -871.9077 -679.6584 -394.0272 -59.6446 -23.5379 0.7806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086285 0.000000 3.250316 1.763807 0.000000 5.736345 4.591546 5.502782 0.000000 5.850910 4.622125 5.186371 7.084246 0.000000 3.189593 1.737882 2.844067 2.863123 5.328941 0.000000 3.357830 1.756709 2.602821 5.135618 2.877791 2.708082 0.000000 4.592435 2.799224 3.272778 2.486286 5.401243 1.483948 3.187223 0.000000 3.426991 2.821586 3.949622 2.488131 6.630780 1.479130 4.052345 2.483998 0.000000 3.849486 2.754472 4.023840 5.113635 2.485586 3.228688 1.490403 3.757084 4.328624 0.000000 4.080596 2.802428 2.931318 6.565856 2.490535 4.081694 1.490211 4.433964 5.434551 2.469335 0.000000 5.579646 4.012177 4.776914 1.471161 5.877216 2.459218 4.152795 1.540442 2.896766 4.210941 5.493454 0.000000 4.687490 4.021119 5.247666 1.474646 6.988030 2.450490 4.824049 2.891820 1.539192 4.705977 6.301055 2.417853 0.000000 5.356013 4.062789 4.990796 5.799851 1.470105 4.367912 2.457524 4.442571 5.555890 1.538910 2.888056 4.667998 5.703666 0.000000 5.518475 4.091444 4.178528 7.082328 1.472786 5.013519 2.452704 5.011438 6.432427 2.881173 1.538717 5.822821 7.045451 2.410799 0.000000 3.503373 2.772652 1.475247 6.192005 6.602067 3.688185 3.995322 4.224204 4.379283 5.352546 4.238922 5.728510 5.838536 6.427547 5.554606 0.000000 4.831617 2.809586 3.021777 3.440087 4.576448 2.119465 2.649872 1.103925 3.421822 3.365774 3.694749 2.187788 3.869076 3.791437 4.075496 4.220347 0.000000 5.048589 3.345503 3.360970 2.778825 6.321798 2.137222 4.012631 1.110449 2.787163 4.782088 5.112541 2.178846 3.333156 5.473155 5.754041 3.999969 1.800532 0.000000 3.955438 3.372765 4.067343 2.774646 7.463384 2.138139 4.773986 2.789249 1.110908 5.273029 6.056317 3.332702 2.176463 6.464334 7.100317 4.182066 3.791830 2.633063 0.000000 2.727002 2.845777 4.172556 3.446904 6.792464 2.114693 4.204771 3.423206 1.105310 4.383966 5.517268 3.879526 2.192317 5.774973 6.653962 4.474863 4.224417 3.787862 1.799423 0.000000 3.856810 2.818497 4.308229 4.185860 3.436790 2.710345 2.127236 3.284275 3.588081 1.105015 3.419071 3.450495 3.723773 2.181122 3.867242 5.550287 3.181951 4.361478 4.610438 3.703273 0.000000 3.639164 3.156226 4.511186 5.911721 2.774699 3.917536 2.152082 4.700678 4.832886 1.111633 2.757145 5.170775 5.278659 2.182516 3.310925 5.710975 4.393616 5.691093 5.811513 4.634710 1.799720 0.000000 3.896559 3.202904 3.528249 7.256943 2.774113 4.676882 2.152135 5.281756 5.886564 2.754589 1.111934 6.303276 6.797381 3.312186 2.180235 4.638101 4.662148 5.985435 6.562951 5.763640 3.762368 2.575088 0.000000 4.243624 2.894425 2.346161 6.823246 3.439248 4.243314 2.121086 4.499995 5.599725 3.413670 1.101400 5.761783 6.628286 3.869061 2.180483 3.530780 3.750202 4.958013 6.036384 5.738598 4.233742 3.760274 1.803222 0.000000 6.593852 4.903123 5.404150 2.060384 6.370521 3.424775 4.911134 2.192346 3.876879 5.030422 6.125816 1.102765 3.341712 5.234561 6.268368 6.338846 2.589963 2.482076 4.119139 4.911788 4.362670 6.055768 7.030604 6.319039 0.000000 5.575490 4.080622 5.093146 2.124077 5.192135 2.754953 3.862755 2.181706 3.314078 3.557831 5.211405 1.112510 2.695459 3.865427 5.391301 6.208339 2.486897 3.097069 4.021095 4.100242 2.731392 4.503166 5.950317 5.681451 1.810585 0.000000 4.646459 4.082750 5.543471 2.126019 6.451123 2.740267 4.590162 3.301209 2.180394 4.142248 6.074152 2.691887 1.111816 5.095164 6.723049 6.306856 4.078529 4.014055 3.095318 2.495910 3.073366 4.624707 6.480182 6.576847 3.676925 2.489394 0.000000 5.285496 4.919107 6.106530 2.062116 8.055949 3.416959 5.864574 3.874485 2.191054 5.728587 7.332473 3.339905 1.102342 6.757644 8.129048 6.513123 4.904065 4.124444 2.481288 2.591434 4.728827 6.212321 7.776800 7.631815 4.113315 3.676357 1.810529 0.000000 5.963677 4.910345 6.004880 6.210862 2.060605 5.095578 3.424841 5.227498 6.118203 2.187822 3.868116 5.195948 6.060485 1.102590 3.336712 7.413625 4.693117 6.303710 7.104473 6.266902 2.568265 2.489497 4.096541 4.900719 5.761886 4.242012 5.289691 7.052039 0.000000 5.832691 4.237336 4.987414 5.291597 2.123927 4.212076 2.734427 3.920356 5.444932 2.179414 3.305804 4.016460 5.472840 1.112355 2.691926 6.448502 3.185206 4.912171 6.267725 5.871270 2.486243 3.099806 4.003958 4.091269 4.403242 3.255169 4.979192 6.548952 1.810873 0.000000 5.984453 4.262885 4.142378 6.711221 2.124099 4.896197 2.726748 4.572071 6.361670 3.295587 2.178155 5.350315 6.898693 2.688821 1.111447 5.545525 3.526672 5.231171 6.939950 6.761864 4.086046 3.999084 3.097422 2.484490 5.626258 5.016715 6.681018 7.996423 3.676046 2.489544 0.000000 6.215397 4.954116 4.836098 8.171623 2.061307 6.027044 3.421248 6.042962 7.442896 3.862183 2.187718 6.904507 8.120372 3.335018 1.102513 6.096581 5.083918 6.718459 8.076809 7.612971 4.899371 4.097136 2.488942 2.570892 7.313330 6.487759 7.798944 9.197509 4.111661 3.676515 1.810671 0.000000 3.938078 3.174185 2.133072 5.702885 7.282222 3.565545 4.564229 3.976761 4.002468 5.841138 5.055626 5.415032 5.432769 6.932263 6.297945 1.105954 4.199732 3.509261 3.548739 4.234318 5.846906 6.299540 5.549903 4.413627 5.963664 6.062816 6.073465 5.997136 7.897616 6.829075 6.159511 6.936016 0.000000 4.444063 3.660370 2.060734 7.082303 6.919714 4.635694 4.581485 4.967462 5.426454 6.024375 4.509333 6.503153 6.849006 6.943987 5.710186 1.101046 4.793590 4.669643 5.191495 5.569740 6.351642 6.390937 4.922968 3.599103 7.001098 6.992476 7.318622 7.547114 7.979484 6.936088 5.653193 6.089945 1.806674 0.000000 2.895132 2.889503 2.136254 6.624571 6.873373 4.017139 4.254769 4.864230 4.509709 5.483696 4.477680 6.296378 6.031100 6.707310 5.930878 1.106273 4.945805 4.763206 4.387498 4.330370 5.688811 5.635507 4.620312 3.893952 7.030424 6.687063 6.423936 6.628780 7.619781 6.892671 6.110937 6.432738 1.808628 1.812046 0.000000 0.4917796 0.3437143 0.2606979 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10153 NPrTT= 49219 LenC2= 9277 LenP2D= 28938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.37D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1427.40445513609 -1427.48547832332 -0.081023187230 -1427.69782120864 -0.212342885313 -1427.69813316874 -0.000311960101 -1427.71188282989 -0.013749661154 -1427.71208641675 -0.000203586857 -1427.71214502688 -0.000058610130 -1427.71214869689 -0.000003670006 -1427.71185806661 0.000290630278 -1427.71185935697 -0.000001290361 -1427.71185904995 0.000000307020 -1427.71185979599 -0.000000746038 -1427.71185980061 -0.000000004625 -1427.71185980169 -0.000000001082 -1427.71185980180 -0.000000000105 -1427.71185980177 0.000000000025 -1427.71185980 16 1.424027451035e+03 -6.524229985644e+03 2.093216167096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.47637325e-01 5.11971803e-01 9.77778212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002335987 -0.029466481 -0.046571133 0.006338796 -0.002517144 -0.026129290 0.024126986 -0.015813213 0.049710031 -0.030527329 0.006184582 0.015741885 0.031110224 0.008900053 -0.011413535 -0.036802465 0.029816451 -0.001692568 0.033197870 0.027667764 0.023495273 0.007442865 0.016283632 0.008497426 -0.009011140 0.004033013 -0.018565950 -0.007066031 0.012818331 -0.005554536 0.004296226 -0.010925604 0.012131856 0.009355550 0.002933273 0.005818334 0.000496728 -0.006481269 -0.010171208 -0.008989781 0.004695166 -0.004291792 -0.001835180 -0.010800971 0.006483937 -0.009701241 -0.020050276 0.007558714 0.007725396 -0.000859916 0.000300432 -0.004827106 -0.006166368 0.008424551 -0.006598348 -0.006138537 0.005606464 0.006347739 -0.004869045 -0.005770708 -0.007666092 0.000544910 -0.000152535 0.004143512 -0.002417028 -0.009628033 0.004778063 -0.004184996 -0.008491044 -0.003956277 -0.004265600 0.003328539 -0.002885872 0.000480517 0.005379961 0.007215410 0.005594864 -0.006911512 0.006651181 0.004777226 -0.007788782 -0.005431599 -0.002297086 0.000795252 0.002784522 0.002220563 -0.004906623 -0.006778427 0.003181858 0.009082368 -0.006266584 0.002050345 0.009418133 0.005226101 -0.002390501 -0.001890256 -0.008219561 0.005731608 0.003711855 0.002346746 -0.004323794 0.003086211 -0.004684896 -0.003946326 -0.008641716 0.049710031 0.013196173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.75919564659 -1427.75925677107 -0.000061124483 -1427.75925370167 0.000003069404 -1427.75925762216 -0.000003920493 -1427.75925766094 -0.000000038778 -1427.75925768520 -0.000000024262 -1427.75925768637 -0.000000001171 -1427.75925768651 -0.000000000142 -1427.75925768647 0.000000000040 -1427.75925768651 -0.000000000036 -1427.75925769 10 1.422309409180e+03 -6.432634479345e+03 2.048757805778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74112 1.22725 0.97865 1.00930 1.07131 0.92186 1.80516 1.79847 1.78981 0.21108 0.21201 0.21340 0.76771 0.68403 0.57332 0.93914 0.76473 0.54776 0.74228 1.22725 0.95521 1.02567 1.00382 0.46006 1.82943 1.82927 1.82947 0.16627 0.16562 0.16440 0.54634 0.55093 0.56707 0.34281 0.38542 0.36754 1.13245 0.85937 0.94041 0.94909 1.22683 1.05982 1.10360 0.48113 0.29076 0.43668 1.13243 0.85934 0.95053 0.90105 1.08270 1.26178 1.05540 0.31791 0.43754 0.24913 1.13243 0.85934 0.95047 0.90108 1.07903 1.13402 1.18785 0.32515 0.31862 0.35741 1.15928 0.83113 0.80398 0.80221 0.97328 1.05987 1.01533 0.22265 0.36793 0.23885 1.15940 0.83097 0.81438 0.84134 0.93171 0.97757 1.10435 0.20990 0.26887 0.35406 1.17432 0.81421 0.73660 0.60067 0.96753 0.85356 0.81352 0.18760 0.05544 0.09346 1.17432 0.81424 0.73533 0.60511 0.80396 0.90990 0.92177 0.07598 0.09847 0.18262 1.17433 0.81420 0.73431 0.60643 0.94070 0.83154 0.86044 0.14743 0.07775 0.12288 1.17432 0.81422 0.73488 0.61357 0.79180 0.90109 0.94296 0.04100 0.11660 0.17995 1.17442 0.81416 0.74597 0.60291 0.77367 0.90412 0.90607 0.09845 0.11122 0.16340 1.17442 0.81417 0.74713 0.59731 0.96688 0.84445 0.77196 0.20535 0.07813 0.08693 1.17441 0.81416 0.74582 0.60130 0.76739 0.88215 0.93554 0.07854 0.12339 0.17174 1.17442 0.81416 0.74616 0.60204 0.94630 0.80486 0.83338 0.17889 0.07964 0.11747 1.17437 0.81440 0.74871 0.66940 0.89940 0.74696 0.97868 0.16487 0.08645 0.19585 0.50847 0.24814 0.51170 0.25821 0.51185 0.26866 0.50412 0.24378 0.51034 0.26563 0.50944 0.24871 0.51020 0.26527 0.50797 0.23571 0.51483 0.26217 0.51250 0.30148 0.51201 0.29686 0.51488 0.26185 0.51486 0.26279 0.51187 0.30026 0.51187 0.29416 0.51485 0.26356 0.51340 0.26627 0.51239 0.25113 0.50597 0.24552 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.256082 0.841141 -0.480149 -0.247809 -0.245397 -0.474507 -0.492553 -0.296911 -0.321710 -0.310009 -0.310402 -0.294374 -0.286723 -0.294447 -0.297315 -0.479081 0.243388 0.230085 0.219487 0.252098 0.224034 0.241854 0.224529 0.256314 0.223005 0.186011 0.191137 0.223277 0.222352 0.187871 0.193968 0.221590 0.220327 0.236488 0.248511 0.00000 -2.59640890e-01 8.35889051e-02 9.15859418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6599 0.2125 2.3279 2.4289 -121.4839 -112.6733 -112.6616 2.0205 2.9873 -9.5941 -5.8776 2.9329 2.9447 2.0205 2.9873 -9.5941 16.3242 56.6710 60.0123 20.2701 -35.0917 13.5467 7.7944 43.7211 41.7849 4.1911 -3375.3227 -2005.2964 -917.4889 4.9217 32.5375 95.7511 -151.7740 -94.3035 -84.3066 -969.5643 -617.0033 -482.9945 -57.3834 -57.8673 -1.1517 0 -1427.7592577 4.133E-9 4.322E-5 -4.3698714,2.1805654,2.189306,1.5021653,2.2209556,-7.1329653 C01[X(C9H19N2O3P1S1)] -0.2596409 0.0835889 0.9158594 @ -0.000039305 -0.000120029 -0.000117269 0.000066928 0.000020116 0.000208906 -0.000022968 0.000031428 -0.000141082 -0.000023459 0.000017131 0.000045653 0.000035728 0.000019269 -0.000031196 -0.000101717 -0.000000910 0.000080406 0.000022298 0.000087769 0.000016668 0.000039793 -0.000044307 -0.000069564 0.000048519 -0.000002918 0.000018132 -0.000000227 -0.000020743 0.000061513 0.000004676 -0.000029048 -0.000066493 0.000045846 0.000028283 0.000026577 0.000003479 -0.000025463 -0.000098495 -0.000049136 0.000010947 -0.000004760 -0.000023306 -0.000070191 0.000069685 -0.000064679 -0.000042014 -0.000011605 -0.000015075 -0.000016426 0.000005278 -0.000005525 0.000031131 -0.000010502 0.000006222 0.000043510 -0.000013101 -0.000008445 0.000012873 0.000010575 0.000017098 -0.000010855 -0.000015903 0.000013518 0.000016804 0.000014090 -0.000011395 0.000004806 0.000010360 0.000007397 0.000000051 -0.000007459 0.000006078 0.000008227 -0.000006870 -0.000013108 0.000012274 0.000017736 -0.000010958 0.000008669 0.000020674 0.000005924 0.000031046 0.000015597 0.000012988 -0.000001176 0.000008032 0.000029658 -0.000010740 -0.000011215 0.000012723 -0.000013770 -0.000019117 -0.000004255 0.000001902 -0.000014680 0.000023802 0.000014683 0.000008372 -0.000006426 -0.000005030 -0.000011697 -0.000002689 0.000012698 0.000012752 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178608 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H19N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.14666099999988 0 1 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2723.inp" -scrdir="/scratch/" chk=000178608-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 000178608 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000124 0.079261 0.029156 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.639586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.8079682688 214 484 214 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.086285 0.000000 3.250316 1.763806 0.000000 5.736346 4.591546 5.502783 0.000000 5.850910 4.622125 5.186372 7.084246 0.000000 3.189593 1.737882 2.844066 2.863123 5.328941 0.000000 3.357830 1.756709 2.602820 5.135618 2.877792 2.708081 0.000000 4.592435 2.799224 3.272778 2.486285 5.401244 1.483948 3.187223 0.000000 3.426991 2.821587 3.949622 2.488131 6.630780 1.479130 4.052344 2.483999 0.000000 3.849485 2.754472 4.023840 5.113636 2.485586 3.228688 1.490402 3.757085 4.328624 0.000000 4.080596 2.802428 2.931318 6.565857 2.490536 4.081693 1.490211 4.433965 5.434551 2.469335 0.000000 5.579646 4.012178 4.776914 1.471161 5.877216 2.459218 4.152794 1.540442 2.896766 4.210941 5.493454 0.000000 4.687489 4.021119 5.247665 1.474646 6.988030 2.450491 4.824048 2.891820 1.539191 4.705977 6.301054 2.417854 0.000000 5.356013 4.062789 4.990796 5.799851 1.470105 4.367912 2.457523 4.442571 5.555890 1.538909 2.888057 4.667998 5.703665 0.000000 5.518476 4.091444 4.178528 7.082329 1.472787 5.013519 2.452705 5.011438 6.432427 2.881173 1.538717 5.822821 7.045452 2.410799 0.000000 3.503374 2.772652 1.475247 6.192005 6.602068 3.688184 3.995323 4.224205 4.379284 5.352546 4.238922 5.728511 5.838536 6.427547 5.554607 0.000000 4.831616 2.809586 3.021776 3.440087 4.576448 2.119465 2.649871 1.103925 3.421822 3.365774 3.694748 2.187788 3.869075 3.791436 4.075496 4.220347 0.000000 5.048589 3.345503 3.360970 2.778825 6.321799 2.137222 4.012631 1.110449 2.787163 4.782089 5.112541 2.178846 3.333156 5.473155 5.754041 3.999969 1.800532 0.000000 3.955438 3.372765 4.067343 2.774647 7.463384 2.138139 4.773985 2.789248 1.110908 5.273028 6.056317 3.332702 2.176462 6.464333 7.100317 4.182067 3.791830 2.633063 0.000000 2.727002 2.845778 4.172556 3.446905 6.792464 2.114694 4.204772 3.423207 1.105310 4.383966 5.517269 3.879527 2.192316 5.774973 6.653962 4.474863 4.224418 3.787862 1.799423 0.000000 3.856809 2.818496 4.308229 4.185860 3.436791 2.710345 2.127236 3.284275 3.588080 1.105016 3.419071 3.450494 3.723773 2.181122 3.867243 5.550287 3.181950 4.361477 4.610437 3.703273 0.000000 3.639164 3.156227 4.511186 5.911722 2.774699 3.917536 2.152082 4.700679 4.832886 1.111633 2.757146 5.170775 5.278659 2.182516 3.310926 5.710976 4.393616 5.691094 5.811513 4.634711 1.799721 0.000000 3.896560 3.202904 3.528249 7.256944 2.774113 4.676882 2.152135 5.281756 5.886564 2.754589 1.111934 6.303276 6.797381 3.312185 2.180235 4.638101 4.662147 5.985435 6.562951 5.763640 3.762368 2.575089 0.000000 4.243625 2.894425 2.346162 6.823246 3.439249 4.243313 2.121086 4.499996 5.599726 3.413669 1.101400 5.761783 6.628286 3.869060 2.180483 3.530781 3.750202 4.958013 6.036383 5.738599 4.233742 3.760274 1.803222 0.000000 6.593852 4.903123 5.404150 2.060384 6.370521 3.424775 4.911133 2.192345 3.876879 5.030422 6.125816 1.102765 3.341712 5.234561 6.268368 6.338846 2.589963 2.482076 4.119139 4.911788 4.362669 6.055768 7.030604 6.319039 0.000000 5.575490 4.080622 5.093147 2.124077 5.192135 2.754953 3.862754 2.181706 3.314078 3.557832 5.211405 1.112510 2.695460 3.865426 5.391301 6.208340 2.486898 3.097070 4.021095 4.100243 2.731392 4.503166 5.950317 5.681451 1.810585 0.000000 4.646459 4.082751 5.543471 2.126019 6.451124 2.740268 4.590161 3.301209 2.180394 4.142248 6.074152 2.691887 1.111817 5.095164 6.723049 6.306857 4.078529 4.014055 3.095318 2.495910 3.073366 4.624707 6.480182 6.576847 3.676925 2.489394 0.000000 5.285496 4.919108 6.106530 2.062116 8.055949 3.416960 5.864574 3.874486 2.191055 5.728587 7.332473 3.339905 1.102342 6.757644 8.129049 6.513124 4.904065 4.124445 2.481289 2.591434 4.728827 6.212321 7.776801 7.631815 4.113316 3.676358 1.810529 0.000000 5.963677 4.910345 6.004879 6.210862 2.060605 5.095578 3.424840 5.227497 6.118202 2.187821 3.868116 5.195948 6.060485 1.102589 3.336712 7.413625 4.693116 6.303710 7.104473 6.266902 2.568265 2.489496 4.096540 4.900719 5.761886 4.242012 5.289691 7.052039 0.000000 5.832691 4.237336 4.987414 5.291597 2.123927 4.212075 2.734426 3.920356 5.444932 2.179414 3.305804 4.016459 5.472840 1.112356 2.691926 6.448503 3.185206 4.912171 6.267724 5.871270 2.486243 3.099806 4.003958 4.091268 4.403241 3.255169 4.979191 6.548952 1.810873 0.000000 5.984453 4.262884 4.142378 6.711222 2.124099 4.896197 2.726748 4.572072 6.361670 3.295587 2.178154 5.350316 6.898693 2.688821 1.111446 5.545525 3.526672 5.231171 6.939949 6.761864 4.086046 3.999083 3.097421 2.484489 5.626258 5.016716 6.681018 7.996423 3.676045 2.489545 0.000000 6.215397 4.954116 4.836098 8.171623 2.061307 6.027043 3.421247 6.042962 7.442896 3.862183 2.187717 6.904507 8.120372 3.335018 1.102512 6.096581 5.083918 6.718459 8.076809 7.612971 4.899370 4.097135 2.488941 2.570891 7.313329 6.487759 7.798944 9.197509 4.111660 3.676514 1.810670 0.000000 3.938079 3.174185 2.133071 5.702885 7.282222 3.565544 4.564229 3.976761 4.002468 5.841138 5.055626 5.415033 5.432769 6.932262 6.297945 1.105954 4.199732 3.509260 3.548739 4.234318 5.846905 6.299541 5.549903 4.413627 5.963663 6.062816 6.073466 5.997137 7.897616 6.829075 6.159511 6.936016 0.000000 4.444063 3.660370 2.060734 7.082304 6.919715 4.635694 4.581485 4.967463 5.426455 6.024375 4.509333 6.503153 6.849006 6.943987 5.710187 1.101046 4.793590 4.669643 5.191494 5.569741 6.351642 6.390938 4.922969 3.599104 7.001098 6.992476 7.318622 7.547115 7.979484 6.936089 5.653194 6.089945 1.806674 0.000000 2.895132 2.889503 2.136254 6.624572 6.873374 4.017138 4.254769 4.864231 4.509709 5.483696 4.477680 6.296378 6.031100 6.707309 5.930878 1.106272 4.945804 4.763205 4.387498 4.330370 5.688811 5.635508 4.620313 3.893952 7.030424 6.687063 6.423936 6.628781 7.619780 6.892671 6.110936 6.432737 1.808628 1.812046 0.000000 C9H19N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.14666099999988 AuxInfo=1/0/N:16,8,9,10,11,12,13,14,15,6,7,3,4,5,2,1/E:(2,3,4,5)(6,7,8,9)(10,11)(13,14)/CRV:15.4,16.1/rA:35S1P4OOONNCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s2;s2;s6;s6;s7;s7;s4s8;s4s9;s5s10;s5s11;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4917796 0.3437142 0.2606979 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= 10153 NPrTT= 49219 LenC2= 9277 LenP2D= 28938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.37D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1427.44961550246 -1427.48733693941 -0.037721436951 -1427.73205326148 -0.244716322069 -1427.72452031987 0.007532941608 -1427.75516789138 -0.030647571506 -1427.75901385895 -0.003845967573 -1427.75925269261 -0.000238833660 -1427.75928024285 -0.000027550241 -1427.75928402225 -0.000003779399 -1427.75928081933 0.000003202921 -1427.75928131846 -0.000000499128 -1427.75928121969 0.000000098766 -1427.75928156254 -0.000000342854 -1427.75928159116 -0.000000028615 -1427.75928159227 -0.000000001107 -1427.75928159238 -0.000000000109 -1427.75928159242 -0.000000000040 -1427.75928159244 -0.000000000020 -1427.75928159 18 1.422309345678e+03 -6.432633967995e+03 2.048757372456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605902. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.12D+02 4.34D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 5.32D+01 1.01D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 3.07D-01 6.13D-02. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.57D-04 1.28D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.54D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.09D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.05D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.597 -1.032 165.551 -7.386 8.460 147.052 254.784 -3.974 279.120 -21.357 45.004 294.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2579.300S 2017-09-13T12:23:54.000+02:00 -88.04736 -76.48571 -18.78919 -18.76882 -18.76688 -14.02893 -14.02667 -9.95215 -9.95070 -9.94957 -9.94866 -9.94814 -9.94196 -9.93997 -9.93837 -9.93472 -7.64795 -6.45589 -5.67416 -5.66092 -5.66030 -4.67289 -4.67179 -4.67103 -0.94508 -0.94188 -0.93907 -0.86355 -0.83925 -0.71419 -0.71123 -0.69537 -0.63372 -0.62730 -0.62390 -0.60044 -0.59724 -0.55258 -0.52169 -0.50269 -0.48232 -0.46165 -0.43527 -0.43114 -0.43095 -0.42764 -0.42390 -0.42074 -0.40600 -0.40290 -0.39649 -0.38954 -0.38164 -0.36949 -0.36444 -0.36158 -0.34701 -0.33032 -0.32843 -0.32663 -0.32518 -0.29425 -0.26913 -0.26595 -0.25460 -0.22960 -0.22329 -0.21014 -0.20682 -0.19783 -0.19127 -0.05102 -0.01222 0.01078 0.02610 0.05340 0.06020 0.06456 0.08114 0.08312 0.09091 0.09506 0.10380 0.11160 0.11615 0.12332 0.12682 0.13137 0.13350 0.13757 0.14656 0.14868 0.15582 0.15900 0.16604 0.17021 0.17445 0.17907 0.18271 0.18741 0.19609 0.19684 0.20218 0.20707 0.21076 0.21502 0.22249 0.22941 0.23629 0.25270 0.27373 0.28799 0.29682 0.30054 0.30346 0.30648 0.31793 0.32732 0.33097 0.34005 0.35106 0.35734 0.35895 0.36683 0.37074 0.37743 0.38262 0.39044 0.41220 0.42950 0.45900 0.46677 0.47682 0.49308 0.50467 0.54136 0.55981 0.57073 0.60180 0.60766 0.62777 0.64507 0.65395 0.68244 0.68944 0.71259 0.72640 0.79304 0.81191 0.82031 0.84662 0.85786 0.86076 0.87682 0.88886 0.89627 0.90442 0.91919 0.93661 0.94762 0.95322 0.98525 1.00670 1.00876 1.02801 1.03351 1.06546 1.07278 1.08334 1.08894 1.09274 1.10063 1.11644 1.12573 1.12931 1.13978 1.15763 1.17186 1.18816 1.20484 1.22136 1.23260 1.24996 1.34931 1.38997 1.46668 1.48017 1.64334 1.68752 1.70481 4.68422 4.75677 4.78913 5.16097 5.16791 5.22896 6.33208 7.32381 22.44230 22.45541 22.49842 22.53465 22.53864 22.58510 22.59227 22.63833 22.64316 31.46305 31.49328 41.48341 41.51096 41.51724 166.71239 191.52124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.256020 0.841312 -0.480137 -0.247877 -0.245349 -0.474330 -0.492793 -0.296969 -0.322049 -0.309820 -0.310454 -0.294220 -0.286629 -0.294648 -0.297174 -0.479262 0.243422 0.230064 0.219464 0.252186 0.224013 0.241821 0.224587 0.256318 0.222997 0.185926 0.191076 0.223275 0.222399 0.187917 0.193948 0.221573 0.220352 0.236479 0.248600 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 S P O O O N N C C C C C C C C C -0.256020 0.841312 -0.480137 -0.247877 -0.245349 -0.474330 -0.492793 0.176518 0.149601 0.156015 0.170451 0.114703 0.127722 0.115668 0.118347 0.226169 0.00000 -1.99014475e-01 -1.30626786e-01 -9.25189654e-01 1.65596791e+02 -1.03151475e+00 1.65550748e+02 -7.38555643e+00 8.45980740e+00 1.47051560e+02 -15.1624 -0.0015 0.0017 0.0022 7.6106 11.1696 37.2761 39.4372 48.1552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9222 39.2376 46.9547 60.6160 68.2307 111.0671 121.4800 137.1753 159.8674 178.4736 206.8584 225.7803 235.9893 257.1037 272.9182 304.9113 338.3841 347.0483 379.2678 389.7386 399.4227 435.2368 457.3976 459.9647 493.3995 573.4613 582.7088 635.0497 668.7806 680.1906 792.1943 796.8858 836.2313 840.0768 901.4158 903.9928 927.3753 934.7452 975.7582 1014.5110 1020.1392 1049.6364 1050.5543 1051.3785 1054.5283 1071.3816 1076.4275 1108.7839 1113.1519 1118.5934 1134.4940 1142.0116 1162.6117 1192.1580 1193.2933 1242.2916 1248.8028 1270.9186 1274.3681 1295.2949 1313.5808 1328.6572 1328.8211 1339.9526 1344.3169 1356.3919 1358.6340 1365.9752 1370.5947 1425.4885 1442.4818 1443.2317 1444.7298 1447.4738 1450.0337 1452.8083 1457.5483 1460.2039 1464.0838 1475.4450 2939.5702 2943.5381 2946.7567 2947.6079 2954.7155 2956.7389 2960.7220 2961.2183 2968.9556 3048.4828 3053.1170 3065.5532 3067.6328 3079.7163 3081.6412 3085.1539 3085.9600 3092.1430 3113.0101 5.6449 3.1992 3.0471 5.9848 2.9518 1.7238 1.9755 5.1256 4.9043 3.7541 4.6613 2.9478 2.3256 3.0229 3.3548 3.4797 3.2171 3.8252 5.6715 1.9132 2.1874 7.1840 2.7763 2.7929 6.5299 2.4771 2.6205 7.4213 3.4795 4.0887 4.2010 4.1091 1.6421 1.6278 2.3796 2.3766 3.6911 3.3480 9.4743 2.3966 2.2856 2.1264 2.2366 2.2541 2.0345 3.9659 4.2421 2.1958 2.1753 1.2569 1.4117 4.1384 4.3328 1.0670 1.0742 1.2823 1.3338 1.2081 1.2215 1.3345 1.3825 1.2373 1.2270 1.2332 1.2308 1.3321 1.3284 1.2499 1.2616 1.1135 1.0817 1.0827 1.0814 1.0922 1.0957 1.0807 1.0846 1.0536 1.0873 1.0515 1.0684 1.0691 1.0681 1.0691 1.0637 1.0640 1.0646 1.0655 1.0306 1.0973 1.0961 1.1044 1.0958 1.0960 1.0957 1.0979 1.0976 1.0937 1.1021 0.0045 0.0029 0.0040 0.0130 0.0081 0.0125 0.0172 0.0568 0.0738 0.0705 0.1175 0.0885 0.0763 0.1177 0.1472 0.1906 0.2170 0.2714 0.4807 0.1712 0.2056 0.8018 0.3422 0.3481 0.9366 0.4800 0.5242 1.7634 0.9169 1.1145 1.5533 1.5374 0.6766 0.6769 1.1392 1.1443 1.8703 1.7235 5.3148 1.4533 1.4014 1.3803 1.4544 1.4681 1.3330 2.6822 2.8960 1.5905 1.5881 0.9266 1.0705 3.1800 3.4505 0.8935 0.9012 1.1660 1.2256 1.1497 1.1688 1.3192 1.4055 1.2869 1.2765 1.3045 1.3105 1.4440 1.4448 1.3741 1.3963 1.3332 1.3260 1.3287 1.3299 1.3483 1.3574 1.3439 1.3576 1.3236 1.3732 1.3487 5.4395 5.4578 5.4643 5.4725 5.4713 5.4804 5.4985 5.5050 5.3525 6.0081 6.0200 6.1152 6.0759 6.1248 6.1304 6.1572 6.1583 6.1612 6.2925 0.2732 0.1002 0.1241 1.6159 3.1259 0.5844 0.7874 3.8526 4.5747 3.6211 14.0040 3.0218 7.9325 7.8570 7.5643 14.1676 4.0991 2.8167 2.7755 0.1170 0.3269 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