Gaussian 09 GINC-KIMIK2023 CBGUSER 000050950 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2077999999998 0 1 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16626.inp" -scrdir="/scratch/" chk=000050950.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 000050950 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 32 16 16 16 16 16 14 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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 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 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 3 4 7 14 10 13 19 20 19 35 36 9 11 12 21 10 22 23 24 25 26 27 28 29 30 31 16 17 15 18 16 19 32 18 33 34 37 38 39 1.4547 1.4546 1.7077 1.7509 1.4222 1.3703 1.3673 1.4315 1.2367 1.0273 1.0273 1.5373 1.5304 1.5292 1.0971 1.524 1.0978 1.0979 1.0957 1.0944 1.0958 1.0945 1.0952 1.0944 1.0956 1.0949 1.3902 1.3902 1.3947 1.3949 1.3949 1.457 1.0866 1.3949 1.0863 1.0865 1.0931 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 10 19 1 1 35 9 9 9 11 11 12 8 8 8 10 10 22 2 2 2 9 9 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 16 1 1 15 14 14 16 13 13 15 13 13 18 14 14 17 5 5 6 5 5 5 37 37 38 1 1 1 1 1 1 2 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 14 7 14 14 13 20 35 36 36 11 12 21 12 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 18 18 16 19 19 15 32 32 18 33 33 17 34 34 6 15 15 37 38 39 38 39 39 119.9897 108.9428 108.2072 108.841 108.3382 100.8214 116.7786 116.7613 117.7029 117.6617 113.888 109.856 112.3873 107.8146 109.7441 108.5993 108.3394 113.7407 109.6361 109.678 109.2395 108.9633 105.2325 108.6927 110.9451 107.9898 108.453 110.9799 109.7842 109.993 112.5072 111.1362 107.0055 107.4489 108.5385 112.3765 110.2335 110.7988 107.2907 108.2981 107.6626 119.6917 119.6454 120.6628 121.3788 118.6251 119.9961 120.0029 121.5537 118.4433 119.6698 121.9701 118.3359 119.6641 120.5438 119.792 120.0042 121.4732 118.5209 124.1897 111.4781 124.3322 108.1445 110.1755 110.1217 108.8253 108.8061 110.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 7 7 13 13 13 10 10 20 20 19 19 19 11 11 11 12 12 12 21 21 21 9 9 9 12 12 12 21 21 21 9 9 9 11 11 11 21 21 21 8 8 8 22 22 22 23 23 23 2 2 17 17 2 2 16 16 1 1 18 18 1 1 15 15 14 14 19 19 14 14 16 16 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 13 13 19 19 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 18 35 36 35 36 35 36 15 18 15 18 15 18 9 24 25 16 17 6 15 37 38 39 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 24 25 2 24 25 2 24 25 15 32 15 32 18 33 18 33 16 19 16 19 17 34 17 34 13 32 13 32 5 6 5 6 14 34 14 34 -4.7509 137.5869 -137.2436 5.0942 108.9479 -108.7143 -155.6938 24.2521 -24.1368 155.8091 90.0516 -90.0025 150.6783 31.515 -88.8394 30.0107 -149.998 -0.0112 -179.9446 179.7851 60.9571 -61.4412 -58.5187 178.8567 63.7784 63.9747 -58.6499 -173.7283 -176.698 60.6774 -54.401 -170.205 70.6097 -51.3395 65.7497 -53.4356 -175.3848 -52.5124 -171.6977 66.3531 -67.7319 172.644 53.5716 54.8246 -64.7994 176.1281 173.2477 53.6236 -65.4489 -179.1552 -58.4425 62.2289 -56.3129 64.3998 -174.9288 58.1543 178.867 -60.4616 179.9994 1.8169 0.0082 -178.1743 -179.9843 -0.0934 0.0069 179.8978 179.9652 0.0029 0.0201 -179.9422 -179.9515 0.5378 -0.0049 -179.5156 -0.0217 178.2266 179.9418 -1.8099 -90.1072 89.9596 89.93 -90.0033 -0.0086 179.5165 -179.9003 -0.3752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11143 LenP2D= 34547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00297 0.00332 0.00364 0.00379 0.00430 0.00569 0.00995 0.01478 0.01775 0.02017 0.02092 0.02158 0.02167 0.02183 0.02191 0.02199 0.02225 0.02555 0.03412 0.03519 0.03731 0.04801 0.04853 0.04902 0.05196 0.05426 0.05440 0.05519 0.05546 0.05571 0.05628 0.06456 0.08677 0.10042 0.10258 0.10616 0.11152 0.11260 0.11609 0.12421 0.12575 0.13607 0.14683 0.15671 0.15818 0.15865 0.15980 0.16000 0.16002 0.16005 0.16011 0.16020 0.16091 0.16226 0.16358 0.16894 0.17475 0.17512 0.19566 0.21958 0.22205 0.22383 0.22504 0.23553 0.23863 0.24862 0.24897 0.25314 0.25903 0.26810 0.27451 0.29011 0.29442 0.29474 0.30047 0.30377 0.33783 0.33947 0.33955 0.34080 0.34152 0.34187 0.34210 0.34242 0.34273 0.34308 0.34340 0.34398 0.34417 0.34848 0.35192 0.35250 0.35268 0.36725 0.38969 0.39846 0.41979 0.42550 0.43145 0.43594 0.45589 0.46409 0.47214 0.47267 0.50550 0.52166 0.55075 0.65499 0.83045 0.88892 RFO step: Lambda=-6.32160813D-08. 1 2 0.00081331 0.00000091 0.00000088 0.00000016 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 R37 R38 R39 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 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 3.07435 3.08069 3.44006 3.59347 2.80648 2.62634 2.64008 2.80991 2.36370 1.94949 1.94994 2.94010 2.92760 2.92729 2.09718 2.89253 2.09187 2.09196 2.09315 2.09365 2.08902 2.09127 2.09041 2.09105 2.08903 2.09019 2.67526 2.68319 2.66903 2.65945 2.68024 2.83004 2.06553 2.65229 2.06638 2.06931 2.07874 2.08067 2.08295 2.06679 1.81777 1.86549 1.99369 1.93378 1.75614 2.06595 2.03716 1.91026 1.90019 2.02392 1.96396 1.96339 1.84375 1.93808 1.87398 1.87354 1.99801 1.90785 1.90983 1.88695 1.88963 1.86708 1.85162 1.89917 1.90082 1.95271 1.95209 1.90556 1.93139 1.94762 1.94422 1.87078 1.88198 1.88482 1.94946 1.93107 1.94340 1.87095 1.88378 1.88213 2.17247 2.01647 2.09424 2.16842 1.98275 2.12847 2.06349 2.19310 2.02636 2.10197 2.13119 2.05002 2.09384 2.07365 2.11558 2.08395 2.07839 2.12058 2.15698 1.95325 2.17205 1.85534 1.91851 1.86316 1.93916 1.94463 1.93951 0.85621 3.08480 -1.42437 0.80421 2.78675 -1.26785 -2.94918 0.10325 -0.67435 2.37807 1.44081 -1.78996 3.12024 1.01650 -1.05907 0.03598 -3.10137 -0.28923 2.89618 2.54809 0.44783 -1.65750 -1.09147 3.07229 1.03292 1.11349 -1.00593 -3.04531 -3.13099 1.03277 -1.00660 -2.99824 1.20336 -0.90477 1.06644 -1.01515 -3.12328 -0.97681 -3.05840 1.11666 -1.19792 3.00247 0.90957 1.02090 -1.06190 3.12838 3.06441 0.98161 -1.11129 -3.11538 -1.04670 1.09748 -0.98452 1.08416 -3.05485 1.03240 3.10108 -1.03793 3.13618 -0.01080 -0.00982 3.12638 3.12363 -0.00216 -0.01393 -3.13972 3.02342 -0.09366 -0.02185 -3.13893 -3.05610 0.06113 -0.00138 3.11585 0.02719 -3.10925 -3.13658 0.01016 -0.57985 2.60601 2.58579 -0.51154 0.01944 -3.09718 -3.13834 0.02822 -0.00001 -0.00002 -0.00010 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 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-0.00002 0.00005 -0.00010 0.00022 0.00006 0.00054 0.00037 0.00036 0.00019 0.00000 0.00011 -0.00001 0.00010 3.07436 3.08055 3.43934 3.59352 2.80636 2.62634 2.64008 2.80985 2.36367 1.94939 1.94982 2.94010 2.92760 2.92732 2.09718 2.89254 2.09187 2.09196 2.09315 2.09366 2.08902 2.09126 2.09041 2.09105 2.08903 2.09018 2.67526 2.68318 2.66905 2.65945 2.68021 2.83007 2.06553 2.65230 2.06637 2.06932 2.07870 2.08068 2.08296 2.06684 1.81771 1.86546 1.99364 1.93374 1.75628 2.06596 2.03693 1.91070 1.90069 2.02445 1.96399 1.96339 1.84376 1.93808 1.87396 1.87352 1.99801 1.90787 1.90983 1.88700 1.88956 1.86707 1.85166 1.89922 1.90083 1.95272 1.95204 1.90551 1.93138 1.94763 1.94422 1.87078 1.88200 1.88481 1.94945 1.93107 1.94341 1.87094 1.88379 1.88213 2.17243 2.01649 2.09426 2.16844 1.98274 2.12845 2.06350 2.19312 2.02633 2.10197 2.13115 2.05006 2.09382 2.07367 2.11559 2.08397 2.07835 2.12059 2.15688 1.95327 2.17214 1.85525 1.91857 1.86351 1.93922 1.94450 1.93930 0.85539 3.08531 -1.42519 0.80473 2.78593 -1.26734 -2.94927 0.10309 -0.67443 2.37793 1.44073 -1.79009 3.12040 1.01660 -1.05894 0.03576 -3.10150 -0.28858 2.89665 2.55028 0.44998 -1.65533 -1.09143 3.07225 1.03286 1.11355 -1.00596 -3.04534 -3.13095 1.03273 -1.00666 -2.99834 1.20325 -0.90486 1.06632 -1.01528 -3.12339 -0.97690 -3.05849 1.11658 -1.19822 3.00218 0.90927 1.02063 -1.06215 3.12813 3.06411 0.98133 -1.11158 -3.11594 -1.04717 1.09691 -0.98502 1.08375 -3.05535 1.03189 3.10066 -1.03845 3.13632 -0.01050 -0.00980 3.12657 3.12348 -0.00231 -0.01399 -3.13977 3.02325 -0.09402 -0.02196 -3.13922 -3.05596 0.06117 -0.00130 3.11583 0.02725 -3.10936 -3.13636 0.01022 -0.57931 2.60637 2.58615 -0.51135 0.01944 -3.09708 -3.13834 0.02832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000012 0.004597 0.000813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041077e-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 R37 R38 R39 1 1 1 1 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 3 4 7 14 10 13 19 20 19 35 36 9 11 12 21 10 22 23 24 25 26 27 28 29 30 31 16 17 15 18 16 19 32 18 33 34 37 38 39 1.6269 1.6302 1.8204 1.9016 1.4851 1.3898 1.3971 1.4869 1.2508 1.0316 1.0319 1.5558 1.5492 1.5491 1.1098 1.5307 1.107 1.107 1.1076 1.1079 1.1055 1.1067 1.1062 1.1065 1.1055 1.1061 1.4157 1.4199 1.4124 1.4073 1.4183 1.4976 1.093 1.4035 1.0935 1.095 1.1 1.101 1.1022 -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 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 3 3 3 4 4 7 10 19 1 1 35 9 9 9 11 11 12 8 8 8 10 10 22 2 2 2 9 9 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 16 1 1 15 14 14 16 13 13 15 13 13 18 14 14 17 5 5 6 5 5 5 37 37 38 1 1 1 1 1 1 2 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 7 14 7 14 14 13 20 35 36 36 11 12 21 12 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 18 18 16 19 19 15 32 32 18 33 33 17 34 34 6 15 15 37 38 39 38 39 39 118.4182 104.1505 106.8847 114.2299 110.7977 100.6196 118.3704 116.7207 109.4498 108.8727 115.9624 112.5264 112.494 105.6391 111.044 107.3709 107.3462 114.4773 109.3116 109.425 108.1143 108.268 106.9756 106.0898 108.8147 108.909 111.8822 111.8465 109.1808 110.6602 111.5906 111.3958 107.1878 107.8298 107.9924 111.6958 110.6422 111.3486 107.1977 107.9325 107.8382 124.4733 115.535 119.9913 124.2411 113.603 121.9524 118.2293 125.6551 116.1019 120.4338 122.1081 117.4573 119.9683 118.8115 121.2138 119.4016 119.083 121.5002 123.5861 111.913 124.4493 106.3032 109.9228 106.7512 111.1058 111.4193 111.1258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 7 7 13 13 13 10 10 20 20 19 19 19 11 11 11 12 12 12 21 21 21 9 9 9 12 12 12 21 21 21 9 9 9 11 11 11 21 21 21 8 8 8 22 22 22 23 23 23 2 2 17 17 2 2 16 16 1 1 18 18 1 1 15 15 14 14 19 19 14 14 16 16 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 13 13 19 19 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 18 18 18 35 36 35 36 35 36 15 18 15 18 15 18 9 24 25 16 17 6 15 37 38 39 10 22 23 10 22 23 10 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 24 25 2 24 25 2 24 25 15 32 15 32 18 33 18 33 16 19 16 19 17 34 17 34 13 32 13 32 5 6 5 6 14 34 14 49.0575 176.746 -81.6105 46.078 159.6689 -72.6426 -168.9755 5.9155 -38.6375 136.2536 82.5521 -102.5569 178.7763 58.2411 -60.6802 2.0616 -177.6956 -16.5717 165.939 145.9948 25.6589 -94.9676 -62.5367 176.0295 59.1818 63.7981 -57.6358 -174.4835 -179.3926 59.1736 -57.6742 -171.7865 68.9472 -51.8395 61.1024 -58.1638 -178.9505 -55.9673 -175.2335 63.9798 -68.6356 172.0288 52.1144 58.4931 -60.8425 179.2431 175.5779 56.2423 -63.6721 -178.498 -59.9714 62.8809 -56.4091 62.1175 -175.0302 59.1523 177.6789 -59.4688 179.69 -0.6189 -0.5629 179.1282 178.9708 -0.124 -0.7981 -179.8929 173.2293 -5.3663 -1.2519 -179.8475 -175.1019 3.5024 -0.0792 178.5252 1.5581 -178.147 -179.7126 0.5823 -33.2231 149.3132 148.1548 -29.3089 1.1139 -177.4556 -179.8135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1.485124 7.750317 7.569770 6.390262 5.124232 7.647629 2.595566 1.530660 0.000000 9.851968 4.478626 10.739748 10.335482 8.611946 7.105889 10.212859 1.549218 2.582155 3.146097 0.000000 9.759445 4.463873 10.565224 9.995273 8.822582 6.968136 10.549481 1.549057 2.581536 3.157803 2.554043 0.000000 4.695617 1.389801 5.307131 5.500998 4.801863 4.298494 5.434768 5.040647 3.722640 2.469547 5.504165 5.481966 0.000000 1.901585 4.190679 2.838982 2.911207 2.930327 3.686234 2.864571 7.714778 6.497840 5.123330 8.004369 7.964274 2.803791 0.000000 2.938252 3.760503 4.170893 3.410663 2.399215 2.434457 3.635202 6.837552 5.808042 4.318516 6.999635 6.994552 2.459671 1.412391 0.000000 4.228127 2.482549 5.238280 4.750007 3.618332 2.898134 4.897894 5.428389 4.396643 2.900503 5.651920 5.655354 1.415688 2.429307 1.418320 0.000000 4.116295 2.376740 4.331746 5.196423 5.074907 5.113652 4.932089 6.217288 4.772736 3.745069 6.765781 6.713696 1.419884 2.426897 2.843917 2.455570 0.000000 2.782016 3.674075 2.953336 4.011310 4.306229 4.868455 3.702798 7.466084 6.082570 4.912377 7.919659 7.858767 2.444773 1.407320 2.465609 2.828704 1.403531 0.000000 3.376550 4.956961 4.902880 3.268792 1.397070 1.250814 3.819069 7.492226 6.703516 5.172907 7.464919 7.483980 3.793403 2.589119 1.497593 2.474562 4.338881 3.872247 0.000000 4.011292 7.376057 5.607702 3.371506 1.486939 2.793060 3.839606 9.765284 9.083067 7.557170 9.551846 9.704262 6.176268 4.324200 3.763344 4.902805 6.517448 5.724131 2.455794 0.000000 10.488001 4.550769 11.124383 11.026285 9.781735 8.268496 11.104272 1.109779 2.140828 3.500910 2.158308 2.157841 5.850000 8.599045 7.810761 6.393248 6.907442 8.222610 8.542903 10.841141 0.000000 8.520948 2.590297 8.972657 9.127654 8.360145 7.071281 9.344273 2.187494 1.106972 2.149868 3.528363 2.803932 3.912000 6.665853 6.121859 4.758282 4.769951 6.110372 7.120913 9.555968 2.454073 0.000000 8.608387 2.616038 9.126177 9.403463 8.224409 7.186377 9.094158 2.188999 1.107020 2.151910 2.818663 3.527937 3.945103 6.712628 6.142331 4.771796 4.828175 6.174190 7.125906 9.468318 2.445671 1.779453 0.000000 6.913478 2.119794 7.738705 7.246989 6.199044 4.629476 7.729787 2.881522 2.198541 1.107649 3.548819 2.855890 2.740204 5.108390 4.184564 2.836687 4.053797 5.072749 4.873071 7.247864 3.863092 2.526915 3.093073 0.000000 7.000467 2.121199 7.890863 7.580855 6.005779 4.812305 7.399933 2.903538 2.198294 1.107910 2.865630 3.604594 2.758892 5.146757 4.200113 2.844796 4.089228 5.119542 4.876738 7.129749 3.872105 3.090473 2.511589 1.805749 0.000000 10.865664 5.554118 11.794787 11.276912 9.487685 7.869644 11.219699 2.197868 3.536323 4.187044 1.105463 2.818204 6.575209 9.037387 7.979330 6.653932 7.853932 8.997884 8.337536 10.336451 2.474065 4.359041 3.789253 4.451906 3.921505 0.000000 9.180410 4.315272 10.190294 9.575190 7.711146 6.152688 9.496137 2.210540 2.928638 2.921082 1.106652 2.809466 5.111050 7.390355 6.275343 5.001416 6.456963 7.482842 6.581842 8.573286 3.096254 3.929518 3.299375 3.175503 2.380933 1.780378 0.000000 9.928148 4.522470 10.753239 10.566145 8.774584 7.518542 10.144090 2.207743 2.791691 3.418229 1.106199 3.524736 5.567755 8.073948 7.167469 5.842188 6.722675 7.897600 7.726974 9.792088 2.538235 3.798177 2.576847 4.097275 3.004867 1.787339 1.790148 0.000000 9.076057 4.296984 9.998738 9.195678 7.949737 5.988414 9.863358 2.211633 2.926814 2.932293 2.813577 1.106536 5.083896 7.343261 6.267435 5.003311 6.398000 7.413805 6.602538 8.745738 3.096850 3.275973 3.934995 2.352158 3.249363 3.173610 2.615505 3.831613 0.000000 10.777729 5.541362 11.630239 10.954669 9.682303 7.738831 11.534081 2.197501 3.535969 4.195007 2.815785 1.105469 6.555077 8.999335 7.972772 6.655114 7.807186 8.941843 8.352544 10.478673 2.475018 3.779615 4.358528 3.903566 4.503897 2.628543 3.165069 3.836470 1.780403 0.000000 9.774917 4.500879 10.456934 9.993563 9.131666 7.298722 10.723954 2.206915 2.792103 3.440117 3.524321 1.106078 5.534219 8.010341 7.163779 5.852521 6.636465 7.796867 7.763486 10.051004 2.534886 2.560608 3.791296 3.032306 4.154973 3.836854 3.829011 4.384719 1.789276 1.787342 0.000000 5.086103 2.792008 6.226663 5.386821 3.878780 2.562941 5.662506 4.890378 4.133316 2.609908 4.966524 4.998762 2.200869 3.407624 2.153130 1.093030 3.459920 3.921156 2.608314 4.961652 5.934991 4.641182 4.635750 2.368589 2.359116 5.894051 4.192667 5.281728 4.230345 5.919712 5.338274 0.000000 4.959007 2.563097 4.878221 6.113009 6.147381 6.178787 5.749468 6.287667 4.757560 4.045618 6.964432 6.897795 2.169855 3.428181 3.937184 3.437647 1.093479 2.180893 5.431340 7.597349 6.823716 4.601549 4.672965 4.487890 4.525157 8.051805 6.824419 6.840325 6.751523 7.992482 6.726930 4.357428 0.000000 2.813997 4.559999 2.366276 4.188353 4.976195 5.805980 3.730711 8.394809 6.955996 5.888040 8.901892 8.815772 3.447950 2.162822 3.444571 3.922965 2.185196 1.095034 4.749309 6.336254 9.088141 6.895314 6.979156 6.077185 6.140369 9.989598 8.515959 8.831984 8.420529 9.909987 8.686698 5.014917 2.542503 0.000000 2.372505 7.727350 2.825883 3.280239 3.751415 5.939482 1.031626 11.206912 10.018246 8.647616 11.233528 11.560358 6.386142 3.764451 4.629999 5.905755 5.766729 4.472354 4.760092 4.433288 12.099683 10.294867 10.053237 8.730627 8.418125 12.244352 10.523742 11.145307 10.877655 12.551867 11.709795 6.684937 6.504485 4.289567 0.000000 2.365124 6.832438 3.609657 3.019963 2.158374 4.429181 1.031864 10.008923 8.963295 7.522599 9.900964 10.321287 5.509517 3.103354 3.465405 4.744305 5.268017 4.176431 3.289066 2.974808 10.964697 9.366644 9.060966 7.563764 7.159938 10.862234 9.106930 9.863829 9.570802 11.255709 10.582469 5.343245 6.183240 4.433446 1.749579 0.000000 4.484774 8.017489 6.016509 4.055381 2.083112 3.695953 3.851621 10.406720 9.725730 8.216371 10.072356 10.453104 6.823239 4.925191 4.469209 5.597100 7.110321 6.280142 3.275915 1.100019 11.473516 10.267574 10.018813 8.013467 7.686541 10.849929 9.084685 10.224069 9.513904 11.211621 10.865219 5.669842 8.166036 6.827712 4.318308 2.877191 0.000000 4.860168 7.390457 6.476910 4.134214 2.130502 2.361815 4.839278 9.384010 8.861978 7.357689 9.112789 9.212893 6.311227 4.872611 4.028308 4.941106 6.868494 6.255834 2.549830 1.101044 10.482099 9.374943 9.327423 6.955433 6.896215 9.816144 8.088498 9.441012 8.203206 9.908691 9.611189 4.761849 7.961464 6.987176 5.498737 3.971496 1.815105 0.000000 3.787334 7.851880 5.291502 2.771512 2.090621 3.322510 3.890447 10.396579 9.658883 8.129410 10.311694 10.248716 6.594046 4.474028 4.140632 5.386829 6.792808 5.865335 2.969489 1.102247 11.464587 10.028512 10.092807 7.743600 7.825064 11.111794 9.358830 10.596731 9.286466 11.048847 10.496386 5.551706 7.854281 6.356345 4.325322 3.209738 1.819498 1.817159 0.000000 0.5810695 0.1306555 0.1135235 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 10900 LenP2D= 33544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.47561334832 -1333.28218402565 0.193429322670 -1333.84479428233 -0.562610256673 -1333.84482799184 -0.000033709517 -1334.09272793313 -0.247899941282 -1334.19083943642 -0.098111503299 -1334.19889827604 -0.008058839620 -1334.20096125300 -0.002062976956 -1334.20104433262 -0.000083079620 -1334.20105448237 -0.000010149754 -1334.20105659111 -0.000002108736 -1334.20087250072 0.000184090385 -1334.20087275610 -0.000000255373 -1334.20087283958 -0.000000083481 -1334.20087311987 -0.000000280292 -1334.20087315644 -0.000000036573 -1334.20087315847 -0.000000002029 -1334.20087315866 -0.000000000189 -1334.20087315870 -0.000000000038 -1334.20087315875 -0.000000000055 -1334.20087316 20 1.331102906260e+03 -6.702850939291e+03 2.252847763302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28810128e+00 -4.74346873e-01 1.87546153e+00 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 16 8 8 8 8 8 7 6 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 1 1 1 1 0.045552456 0.000677203 0.100825571 -0.002449691 0.035138566 0.006714997 -0.049561167 0.151249165 -0.065641420 -0.033753856 -0.147186167 -0.077583877 0.002120461 0.014881160 0.022937300 0.007686426 -0.017108559 -0.013944873 -0.032349148 -0.002817025 0.041545750 -0.009153670 -0.005181964 0.004213105 0.002466476 0.007698994 0.002710653 0.022540684 -0.013917043 -0.005476402 0.010287331 -0.002974968 0.001668867 0.004048447 0.002505806 -0.004961457 0.008479968 -0.006439550 0.002119669 0.039740513 0.008517032 0.006653960 0.004463584 0.010406071 0.006381374 -0.009623126 -0.014014311 -0.002571992 -0.005284397 0.016337737 0.002541276 0.001638773 0.009132827 0.003108797 -0.005864404 -0.012076902 -0.014482218 -0.010002639 -0.020349948 0.000600643 0.005573040 0.003991123 0.000225012 -0.003188834 0.004223223 -0.005101941 0.002031214 0.000738519 0.006556968 -0.005465716 -0.003898183 -0.005011989 0.002066730 -0.008937684 0.002849473 0.004972102 -0.005166924 -0.000967474 -0.005844070 -0.003286304 -0.000206152 0.000683037 0.001019033 0.007296657 -0.005908309 -0.003822485 0.000099445 0.004260071 -0.004013537 -0.003267678 -0.001724283 0.004870519 -0.005673058 0.003136462 -0.002337022 0.000411706 0.004423823 0.003169790 0.000928101 -0.005397339 0.002628467 -0.003232912 0.004291019 0.000398969 -0.003484735 0.005579743 0.000482106 -0.002918330 0.000460385 0.002963771 0.006427626 0.002028855 -0.005362870 -0.005234853 -0.002960949 -0.002138635 -0.007055590 0.151249165 0.026425307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1334.29130525602 -1334.29142469079 -0.000119434776 -1334.29141889208 0.000005798711 -1334.29142502016 -0.000006128078 -1334.29157292930 -0.000147909137 -1334.29157316230 -0.000000233002 -1334.29157294920 0.000000213095 -1334.29157350589 -0.000000556682 -1334.29157357824 -0.000000072352 -1334.29157358047 -0.000000002227 -1334.29157358108 -0.000000000610 -1334.29157358105 0.000000000030 -1334.29157358108 -0.000000000035 -1334.29157358107 0.000000000005 -1334.29157358 14 1.328831389139e+03 -6.579641459540e+03 2.192888990438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 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 -88.309256 -18.828974 -18.812936 -18.780642 -18.762725 -18.761693 -14.027097 -10.053778 -9.995263 -9.968474 -9.967412 -9.965188 -9.960353 -9.940252 -9.939355 -9.935586 -9.917824 -9.907543 -9.892911 -9.891985 -7.899322 -5.918717 -5.918040 -5.916645 -1.027623 -0.990801 -0.977924 -0.951733 -0.876802 -0.821502 -0.816485 -0.752699 -0.732263 -0.720136 -0.683428 -0.673207 -0.632959 -0.623707 -0.608359 -0.587357 -0.562038 -0.533406 -0.512417 -0.505344 -0.488398 -0.472031 -0.461682 -0.458917 -0.447949 -0.444616 -0.437459 -0.421225 -0.419007 -0.410746 -0.396033 -0.394489 -0.391109 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105.840795 495.398887 1.328831389139D+03 PT8139S 2017-05-16T09:35:50.000+02:00 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 36 37 38 39 S O O O O O N C 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 H H H H 1.110571 -0.240197 -0.554192 -0.543212 -0.223994 -0.187141 -0.814601 -0.039343 -0.438109 -0.347208 -0.729491 -0.714963 0.396653 -0.336293 0.500908 -0.518087 -0.387047 -0.189956 0.072636 -0.520618 0.220935 0.220461 0.223732 0.232421 0.234469 0.220553 0.213100 0.221466 0.208437 0.219905 0.221362 0.276688 0.269670 0.283234 0.351453 0.354588 0.233861 0.241454 0.255896 0.00000 -18.76169 -14.02710 -10.05378 -9.99526 -9.96847 -9.96741 -9.96519 -9.96035 -9.94025 -9.93935 -9.93559 -9.91782 -9.90754 -9.89291 -9.89199 -7.89932 -5.91872 -5.91804 -5.91665 -1.02762 -0.99080 -0.97792 -0.95173 -0.87680 -0.82150 -0.81648 -0.75270 -0.73226 -0.72014 -0.68343 -0.67321 -0.63296 -0.62371 -0.60836 -0.58736 -0.56204 -0.53341 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.20582 1.17430 0.81398 0.74626 0.58092 0.91459 0.93467 0.78971 0.08656 0.17766 0.25913 1.17436 0.81407 0.75246 0.56537 0.91391 0.93790 0.76949 0.05430 0.16076 0.23379 1.17438 0.81403 0.75699 0.54355 0.93616 0.94015 0.74052 -0.00706 0.09279 0.21619 1.17459 0.81377 0.80118 0.25580 0.78416 0.91146 0.75325 0.09294 0.09852 0.13196 1.17436 0.81429 0.74982 0.69403 0.89809 0.75547 0.97684 0.16015 0.09947 0.19273 0.51719 0.27183 0.51200 0.26725 0.51241 0.26737 0.51550 0.25174 0.51590 0.25635 0.51059 0.27063 0.51183 0.28131 0.51091 0.27154 0.51164 0.28165 0.51058 0.27123 0.51082 0.27072 0.50992 0.19690 0.50928 0.22120 0.50295 0.19397 0.48626 0.17731 0.48099 0.16852 0.51302 0.26205 0.50594 0.22830 0.50661 0.21858 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 36 37 38 39 S O O O O O N C 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 H H H H 0.949418 -0.255720 -0.540867 -0.527908 -0.315966 -0.235810 -0.721981 -0.035430 -0.424680 -0.327486 -0.711344 -0.708232 0.380902 -0.223569 0.376239 -0.477764 -0.376401 -0.207708 0.182363 -0.515257 0.210978 0.220751 0.220223 0.232753 0.227745 0.218782 0.206865 0.217544 0.206711 0.218192 0.218460 0.293187 0.269524 0.303084 0.336423 0.350488 0.224928 0.265761 0.274801 0.00000 1.71457215e+00 -9.89696947e-01 1.26671674e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3580 -2.5156 3.2197 5.9738 -117.0984 -127.6333 -131.3265 16.0887 -16.5909 -5.0887 8.2544 -2.2806 -5.9738 16.0887 -16.5909 -5.0887 133.7877 -15.5418 -15.6783 7.9161 -89.7424 71.9926 19.9581 -5.2517 9.7520 10.0884 -9298.9823 -1857.9149 -564.1947 361.7425 -185.5284 249.0519 -31.6907 261.8857 -22.1658 -1978.0492 -1708.0967 -426.4156 -22.0465 54.2094 49.7283 0 -1334.2915736 3.152E-9 2.139E-5 6.1369094,-1.6955496,-4.4413598,11.9615422,-12.3349293,-3.7833482 C01 [X(C13H19N1O5S1)] 1.7145722 -0.9896969 1.2667167 @ 0.000001819 -0.000013051 0.000090637 0.000000651 -0.000026297 -0.000011276 0.000000505 -0.000007515 0.000013865 0.000013014 0.000010942 0.000008111 -0.000008569 0.000004321 -0.000012459 -0.000043357 0.000029021 0.000013851 -0.000069358 -0.000062775 -0.000110690 -0.000001960 0.000003411 0.000008993 0.000002294 0.000006747 -0.000009384 -0.000018281 0.000018677 -0.000001824 0.000000921 -0.000006101 0.000002227 0.000001623 -0.000002392 -0.000013768 0.000009641 0.000008699 0.000016005 -0.000035884 -0.000005004 -0.000004798 0.000013414 0.000024653 -0.000008434 -0.000016938 -0.000006440 -0.000021319 0.000007874 0.000000982 0.000001756 0.000003887 -0.000004036 0.000007764 0.000047980 -0.000051100 0.000012170 0.000011244 0.000029396 0.000019733 -0.000002463 -0.000007280 -0.000000284 -0.000000502 -0.000003272 0.000005786 -0.000003798 -0.000001141 -0.000001767 0.000000539 0.000002662 0.000004598 -0.000000387 0.000000017 0.000000174 -0.000003686 -0.000000945 -0.000001602 0.000005855 0.000004209 0.000000264 -0.000000438 -0.000004864 -0.000002778 0.000005475 0.000001123 0.000000818 -0.000003765 0.000002948 -0.000001531 -0.000001237 -0.000002211 -0.000000186 0.000005029 0.000004406 0.000005887 0.000001755 -0.000003239 0.000003138 -0.000000875 -0.000001921 0.000000266 0.000049327 0.000030889 0.000005338 0.000034289 0.000052322 0.000005958 0.000000388 -0.000003030 -0.000013792 -0.000003633 -0.000005356 -0.000007887 -0.000002393 -0.000017453 -0.000003562 282.2077999999998 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050950 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17768.inp" -scrdir="/scratch/" chk=000050950-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 000050950 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 32 16 16 16 16 16 14 12 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 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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 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| 0.000178 0.000044 0.100994 0.027668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1723.6294999365 246 568 246 80 80 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 39 39 39 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 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.076957 0.000000 1.626874 6.597149 0.000000 1.630232 6.856915 2.797989 0.000000 2.992277 6.050175 4.607568 2.875702 0.000000 4.513856 5.243177 6.022363 4.115113 2.334461 0.000000 1.820403 6.777951 2.721877 2.899550 2.911897 5.030470 0.000000 9.590424 3.843562 10.326911 10.065218 8.741819 7.178639 10.198079 0.000000 8.391607 2.410089 8.991755 9.015818 7.911639 6.622265 9.036326 1.555834 0.000000 7.006853 1.485124 7.750317 7.569769 6.390261 5.124231 7.647629 2.595566 1.530661 0.000000 9.851968 4.478626 10.739747 10.335481 8.611945 7.105888 10.212859 1.549217 2.582155 3.146097 0.000000 9.759445 4.463873 10.565224 9.995274 8.822582 6.968136 10.549481 1.549057 2.581536 3.157803 2.554043 0.000000 4.695617 1.389801 5.307131 5.500998 4.801863 4.298494 5.434768 5.040647 3.722640 2.469547 5.504165 5.481966 0.000000 1.901585 4.190679 2.838982 2.911207 2.930326 3.686234 2.864572 7.714777 6.497840 5.123330 8.004368 7.964274 2.803791 0.000000 2.938253 3.760504 4.170894 3.410663 2.399215 2.434457 3.635203 6.837552 5.808043 4.318516 6.999634 6.994552 2.459671 1.412391 0.000000 4.228127 2.482549 5.238280 4.750007 3.618332 2.898134 4.897894 5.428389 4.396644 2.900502 5.651919 5.655354 1.415688 2.429307 1.418320 0.000000 4.116294 2.376740 4.331746 5.196423 5.074906 5.113651 4.932089 6.217288 4.772737 3.745069 6.765781 6.713696 1.419884 2.426897 2.843916 2.455570 0.000000 2.782016 3.674075 2.953337 4.011310 4.306229 4.868456 3.702798 7.466084 6.082570 4.912377 7.919658 7.858767 2.444773 1.407321 2.465609 2.828704 1.403531 0.000000 3.376549 4.956962 4.902880 3.268792 1.397070 1.250814 3.819069 7.492226 6.703516 5.172906 7.464918 7.483980 3.793402 2.589119 1.497592 2.474563 4.338880 3.872247 0.000000 4.011292 7.376057 5.607702 3.371507 1.486939 2.793061 3.839607 9.765284 9.083068 7.557170 9.551846 9.704262 6.176268 4.324201 3.763345 4.902806 6.517447 5.724132 2.455795 0.000000 10.488001 4.550769 11.124383 11.026285 9.781735 8.268496 11.104272 1.109779 2.140828 3.500910 2.158308 2.157841 5.849999 8.599044 7.810761 6.393248 6.907442 8.222610 8.542903 10.841141 0.000000 8.520948 2.590297 8.972658 9.127654 8.360145 7.071281 9.344274 2.187494 1.106972 2.149868 3.528363 2.803932 3.912000 6.665853 6.121859 4.758282 4.769951 6.110372 7.120913 9.555969 2.454073 0.000000 8.608386 2.616038 9.126176 9.403463 8.224408 7.186377 9.094158 2.189000 1.107019 2.151910 2.818663 3.527938 3.945102 6.712627 6.142331 4.771795 4.828175 6.174189 7.125905 9.468318 2.445671 1.779453 0.000000 6.913478 2.119794 7.738705 7.246989 6.199044 4.629476 7.729787 2.881522 2.198541 1.107648 3.548818 2.855891 2.740203 5.108390 4.184564 2.836687 4.053797 5.072748 4.873071 7.247864 3.863092 2.526915 3.093073 0.000000 7.000467 2.121200 7.890863 7.580856 6.005779 4.812305 7.399933 2.903538 2.198294 1.107911 2.865630 3.604594 2.758892 5.146756 4.200113 2.844796 4.089229 5.119542 4.876738 7.129750 3.872105 3.090473 2.511589 1.805749 0.000000 10.865663 5.554119 11.794787 11.276912 9.487684 7.869644 11.219700 2.197868 3.536324 4.187044 1.105463 2.818204 6.575209 9.037386 7.979329 6.653932 7.853932 8.997884 8.337535 10.336451 2.474066 4.359041 3.789253 4.451906 3.921504 0.000000 9.180410 4.315272 10.190294 9.575190 7.711146 6.152687 9.496137 2.210540 2.928638 2.921082 1.106652 2.809465 5.111049 7.390354 6.275342 5.001416 6.456963 7.482842 6.581842 8.573286 3.096254 3.929517 3.299375 3.175502 2.380933 1.780378 0.000000 9.928147 4.522470 10.753239 10.566144 8.774583 7.518541 10.144090 2.207743 2.791691 3.418229 1.106199 3.524736 5.567754 8.073947 7.167469 5.842188 6.722675 7.897599 7.726974 9.792088 2.538235 3.798177 2.576847 4.097275 3.004866 1.787339 1.790148 0.000000 9.076057 4.296985 9.998738 9.195678 7.949737 5.988414 9.863359 2.211634 2.926815 2.932293 2.813576 1.106536 5.083896 7.343261 6.267434 5.003311 6.398000 7.413805 6.602538 8.745738 3.096851 3.275973 3.934996 2.352158 3.249364 3.173611 2.615505 3.831613 0.000000 10.777729 5.541362 11.630239 10.954668 9.682303 7.738830 11.534082 2.197501 3.535969 4.195007 2.815785 1.105469 6.555077 8.999335 7.972771 6.655114 7.807186 8.941842 8.352544 10.478674 2.475018 3.779614 4.358528 3.903566 4.503897 2.628543 3.165069 3.836470 1.780403 0.000000 9.774917 4.500879 10.456934 9.993563 9.131666 7.298722 10.723955 2.206915 2.792103 3.440117 3.524320 1.106079 5.534219 8.010340 7.163778 5.852521 6.636464 7.796867 7.763486 10.051005 2.534886 2.560607 3.791296 3.032306 4.154973 3.836854 3.829011 4.384719 1.789277 1.787342 0.000000 5.086102 2.792008 6.226662 5.386821 3.878780 2.562941 5.662505 4.890378 4.133316 2.609908 4.966523 4.998762 2.200868 3.407623 2.153129 1.093030 3.459919 3.921156 2.608314 4.961652 5.934992 4.641182 4.635750 2.368590 2.359117 5.894051 4.192667 5.281727 4.230346 5.919713 5.338275 0.000000 4.959007 2.563097 4.878221 6.113009 6.147380 6.178787 5.749468 6.287668 4.757560 4.045619 6.964433 6.897796 2.169855 3.428181 3.937184 3.437647 1.093480 2.180893 5.431340 7.597349 6.823716 4.601550 4.672965 4.487890 4.525157 8.051805 6.824420 6.840325 6.751523 7.992483 6.726930 4.357428 0.000000 2.813997 4.559999 2.366276 4.188353 4.976195 5.805980 3.730711 8.394808 6.955996 5.888040 8.901892 8.815772 3.447950 2.162822 3.444571 3.922965 2.185195 1.095034 4.749309 6.336255 9.088141 6.895314 6.979155 6.077185 6.140369 9.989597 8.515958 8.831983 8.420529 9.909987 8.686698 5.014917 2.542502 0.000000 2.372505 7.727350 2.825883 3.280240 3.751415 5.939482 1.031626 11.206912 10.018246 8.647615 11.233527 11.560358 6.386142 3.764451 4.629999 5.905754 5.766728 4.472354 4.760092 4.433288 12.099682 10.294867 10.053236 8.730627 8.418125 12.244352 10.523741 11.145306 10.877655 12.551866 11.709795 6.684936 6.504484 4.289568 0.000000 2.365124 6.832439 3.609657 3.019963 2.158374 4.429181 1.031864 10.008923 8.963295 7.522599 9.900964 10.321287 5.509517 3.103354 3.465405 4.744305 5.268017 4.176432 3.289065 2.974807 10.964697 9.366644 9.060966 7.563764 7.159938 10.862234 9.106930 9.863828 9.570802 11.255709 10.582469 5.343244 6.183240 4.433446 1.749579 0.000000 4.484774 8.017490 6.016508 4.055382 2.083112 3.695953 3.851622 10.406720 9.725731 8.216372 10.072357 10.453105 6.823239 4.925191 4.469210 5.597101 7.110321 6.280143 3.275916 1.100020 11.473517 10.267574 10.018813 8.013468 7.686541 10.849929 9.084685 10.224069 9.513904 11.211622 10.865220 5.669843 8.166036 6.827713 4.318308 2.877191 0.000000 4.860168 7.390457 6.476909 4.134214 2.130502 2.361816 4.839278 9.384011 8.861978 7.357688 9.112789 9.212894 6.311227 4.872610 4.028308 4.941107 6.868494 6.255834 2.549830 1.101044 10.482099 9.374944 9.327423 6.955434 6.896215 9.816144 8.088498 9.441012 8.203206 9.908691 9.611189 4.761849 7.961464 6.987176 5.498736 3.971495 1.815105 0.000000 3.787334 7.851881 5.291502 2.771513 2.090621 3.322510 3.890447 10.396580 9.658883 8.129410 10.311694 10.248717 6.594046 4.474028 4.140632 5.386829 6.792807 5.865336 2.969489 1.102247 11.464588 10.028512 10.092807 7.743600 7.825065 11.111794 9.358830 10.596731 9.286466 11.048847 10.496386 5.551706 7.854280 6.356345 4.325321 3.209737 1.819498 1.817159 0.000000 C13H19NO5S 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 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:11,12,20,17,18,9,10,16,8,13,15,14,19,7,6,3,4,5,2,1/E:(1,2)(16,17)/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:39SOO1O1OO1NCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s8;s2s9;s8;s8;s2;s1;s14;s13s15;s13;s14s17;s5s6s15;s5;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s7;s7;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5810695 0.1306555 0.1135235 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= 13203 NPrTT= 66179 LenC2= 10900 LenP2D= 33544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.08D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1333.53843079970 -1332.88245354157 0.655977258132 -1333.58516900603 -0.702715464463 -1334.06908017372 -0.483911167693 -1334.26873699138 -0.199656817659 -1334.28393054039 -0.015193549012 -1334.28863353984 -0.004702999452 -1334.29106880209 -0.002435262245 -1334.29145062718 -0.000381825094 -1334.29149208253 -0.000041455342 -1334.29149747383 -0.000005391302 -1334.29154151933 -0.000044045501 -1334.29154016723 0.000001352095 -1334.29154213856 -0.000001971322 -1334.29154209164 0.000000046920 -1334.29154223845 -0.000000146815 -1334.29154224414 -0.000000005691 -1334.29154224550 -0.000000001360 -1334.29154224571 -0.000000000211 -1334.29154224567 0.000000000042 -1334.29154224569 -0.000000000019 -1334.29154225 21 1.328831501802e+03 -6.579641450047e+03 2.192888906063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063829. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.41D+02 9.02D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.42D+02 3.27D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.81D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.70D-04 1.42D-03. 80 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.66D-08 2.22D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.77D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.88D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.398 3.436 197.465 4.564 -3.634 130.015 428.345 -3.430 426.783 4.446 -33.154 256.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3007S 2017-05-16T09:48:36.000+02:00 -88.30925 -18.82897 -18.81294 -18.78064 -18.76273 -18.76169 -14.02709 -10.05378 -9.99526 -9.96848 -9.96741 -9.96519 -9.96036 -9.94026 -9.93936 -9.93559 -9.91782 -9.90754 -9.89291 -9.89198 -7.89932 -5.91871 -5.91804 -5.91664 -1.02762 -0.99080 -0.97793 -0.95173 -0.87680 -0.82150 -0.81648 -0.75270 -0.73226 -0.72014 -0.68343 -0.67321 -0.63296 -0.62370 -0.60836 -0.58736 -0.56204 -0.53341 -0.51242 -0.50534 -0.48840 -0.47203 -0.46168 -0.45892 -0.44795 -0.44462 -0.43746 -0.42123 -0.41901 -0.41074 -0.39603 -0.39449 -0.39111 -0.38975 -0.38093 -0.37629 -0.36369 -0.35976 -0.34871 -0.34317 -0.32637 -0.32536 -0.30890 -0.30653 -0.29729 -0.29338 -0.28502 -0.27876 -0.26743 -0.26385 -0.25124 -0.24916 -0.24401 -0.23834 -0.22663 -0.22135 -0.10725 -0.08390 -0.06816 -0.03105 -0.01676 -0.00751 0.01984 0.02429 0.03180 0.06608 0.07164 0.07727 0.08303 0.09354 0.09457 0.10639 0.11597 0.12418 0.13032 0.13294 0.13457 0.13663 0.14137 0.14861 0.15298 0.16057 0.16117 0.17117 0.17371 0.17826 0.18402 0.19006 0.19275 0.20131 0.20623 0.21810 0.22371 0.23485 0.23720 0.24371 0.25435 0.26270 0.26599 0.27133 0.27199 0.27785 0.28570 0.29528 0.30161 0.30415 0.32229 0.32409 0.33488 0.33835 0.33946 0.35345 0.35784 0.36232 0.37314 0.37670 0.38899 0.39427 0.39952 0.40416 0.41171 0.42157 0.42753 0.43646 0.44411 0.44682 0.45676 0.46016 0.46555 0.47896 0.48303 0.49363 0.50026 0.51080 0.52626 0.54049 0.57246 0.58267 0.59146 0.60887 0.61737 0.64310 0.64536 0.66696 0.67666 0.69609 0.70438 0.72512 0.74621 0.77431 0.79661 0.80154 0.81483 0.82437 0.83419 0.84429 0.84582 0.86592 0.88014 0.89821 0.91170 0.91778 0.93238 0.93359 0.93947 0.96804 0.97171 0.99371 1.01531 1.02457 1.03470 1.04306 1.04490 1.04777 1.08122 1.08540 1.08978 1.10389 1.11313 1.12099 1.13433 1.14825 1.16455 1.17743 1.18608 1.19679 1.21474 1.24262 1.26520 1.28830 1.32879 1.37112 1.40464 1.44618 1.55741 1.60719 1.71032 1.79914 5.05850 5.06942 5.12441 7.38091 22.24715 22.47080 22.48894 22.50346 22.54130 22.54933 22.57174 22.61689 22.63797 22.65307 22.66361 22.68775 22.76537 31.39132 41.41839 41.45668 41.47104 41.53470 41.55303 191.62040 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 36 37 38 39 S O O O O O N C 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 H H H H 0.949505 -0.255752 -0.540867 -0.527947 -0.315975 -0.235789 -0.721998 -0.035347 -0.424753 -0.327442 -0.711291 -0.708204 0.381049 -0.223626 0.376241 -0.477851 -0.376409 -0.207762 0.182393 -0.515320 0.210961 0.220777 0.220214 0.232743 0.227733 0.218775 0.206840 0.217508 0.206691 0.218179 0.218450 0.293201 0.269526 0.303090 0.336416 0.350495 0.224939 0.265788 0.274816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O O N C C C C C C C C C C C C C 0.949505 -0.255752 -0.540867 -0.527947 -0.315975 -0.235789 -0.035087 0.175614 0.016238 0.133035 -0.068168 -0.064883 0.381049 -0.223626 0.376241 -0.184650 -0.106882 0.095328 0.182393 0.250223 0.00000 -1.64414791e+00 9.81967724e-01 1.36246314e+00 2.67398267e+02 3.43607552e+00 1.97464876e+02 4.56383826e+00 -3.63367869e+00 1.30014917e+02 -7.2666 0.0005 0.0018 0.0021 1.9095 5.5142 21.5912 34.6475 45.6148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4276 34.4600 45.5859 49.6176 67.7854 77.8680 88.2853 107.5869 114.8710 130.9402 141.6007 151.9256 169.0043 192.7284 211.9965 220.0496 226.6454 241.9066 245.7683 251.7646 269.1205 301.4627 336.6045 351.0909 357.5479 364.0114 375.3872 384.6351 416.3014 434.8876 449.5814 482.1920 504.8218 552.2455 581.0650 625.7724 656.0116 695.6027 743.0184 754.1881 777.4793 792.6782 797.4430 814.2949 842.4281 855.7596 899.7496 915.4677 920.5329 933.9759 953.8271 965.6385 971.3957 988.0495 991.7220 992.4819 1021.4255 1068.5087 1093.4933 1118.2252 1130.8571 1140.6632 1146.9240 1159.9775 1194.4819 1197.7374 1213.2175 1241.4094 1277.3731 1289.9607 1290.4357 1333.4800 1343.1943 1381.7673 1384.8521 1388.2792 1400.3448 1402.4785 1411.0293 1456.6348 1459.2515 1464.9662 1466.6798 1477.7922 1477.9506 1483.1518 1488.0218 1490.7159 1504.8997 1580.5729 1595.2452 1635.5307 2967.8983 2970.3323 2972.4281 2974.9477 2995.2794 3009.6345 3028.0897 3059.0351 3061.5009 3068.8676 3071.1754 3074.2809 3127.5211 3141.6436 3151.0883 3175.6366 3177.3919 3377.1913 3554.7751 4.7825 2.9630 4.9276 6.3219 2.9344 2.0777 1.6094 5.4163 2.4865 4.5228 3.6771 3.6621 4.6319 4.0686 3.4763 1.2419 3.1808 1.4729 3.1082 2.9164 3.2556 5.7913 5.7661 3.8586 2.1011 2.9750 4.3573 2.5673 4.9754 5.1110 4.3344 3.7913 4.5927 3.0766 4.0984 6.7650 6.7563 4.6660 5.2896 4.0694 2.0750 2.2291 1.4054 5.5918 5.9349 1.4214 1.6761 1.1937 7.2247 6.6304 1.2975 2.4329 3.3952 1.3779 1.6772 6.2522 1.9447 1.5520 2.0227 1.3437 1.4168 1.9855 1.7296 1.4773 1.9580 2.4716 1.2159 2.3464 1.8143 1.2645 1.3943 1.4455 1.3155 1.2127 1.5740 3.8087 1.2494 3.8818 1.3130 1.0504 1.8731 1.2691 1.0450 1.0549 1.0543 1.1159 1.0678 1.0602 1.0971 8.3418 5.9414 10.3471 1.0568 1.0360 1.0745 1.0399 1.0634 1.0278 1.1047 1.1051 1.1002 1.0987 1.1002 1.0989 1.1059 1.1058 1.0898 1.0913 1.0955 1.0404 1.1018 0.0013 0.0021 0.0060 0.0092 0.0079 0.0074 0.0074 0.0369 0.0193 0.0457 0.0434 0.0498 0.0779 0.0890 0.0921 0.0354 0.0963 0.0508 0.1106 0.1089 0.1389 0.3101 0.3849 0.2802 0.1583 0.2323 0.3618 0.2238 0.5080 0.5695 0.5162 0.5194 0.6896 0.5528 0.8153 1.5608 1.7131 1.3302 1.7206 1.3638 0.7390 0.8252 0.5266 2.1846 2.4816 0.6133 0.7995 0.5894 3.6070 3.4077 0.6955 1.3366 1.8876 0.7925 0.9719 3.6285 1.1954 1.0440 1.4250 0.9899 1.0675 1.5220 1.3405 1.1712 1.6460 2.0890 1.0544 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