Gaussian 09 GINC-KIMIK2068 CBGUSER 000077947 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16999.inp" -scrdir="/scratch/" chk=000077947.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077947 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 4 6 7 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 1.4595 1.4196 1.4596 1.4195 1.4358 1.4356 1.5281 1.5271 1.528 1.5279 1.5273 1.5279 1.5308 1.5309 1.0955 1.0955 1.0961 1.0961 1.0961 1.0949 1.0962 1.0956 1.0956 1.0962 1.0956 1.0956 1.0961 1.096 1.0948 1.0956 1.0955 1.0963 1.0958 1.0952 1.0958 1.0957 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 3 4 1 2 1 1 1 8 8 9 2 2 2 11 11 12 3 3 3 4 4 14 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.2215 105.2288 106.8243 106.8256 108.5548 107.5373 108.567 110.601 110.8837 110.5907 108.5556 107.5322 108.5677 110.6003 110.8918 110.5865 114.2605 109.5878 107.2005 107.2064 109.5889 108.9099 112.5372 111.1034 110.7845 107.2805 106.6136 108.2981 110.7967 110.8081 111.7514 106.3817 108.454 108.4587 110.7731 111.1354 112.5033 108.3149 106.5583 107.3323 110.7958 111.1086 112.5397 108.2901 106.6084 107.2733 110.7932 110.805 111.7467 106.3809 108.4609 108.4644 112.5044 111.1406 110.7739 107.3199 106.5553 108.3229 111.1 111.3972 111.2461 109.1548 106.3178 107.4235 111.1325 111.3906 111.1619 109.1855 106.4006 107.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 6 4 4 4 1 1 1 2 2 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 14 14 14 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 5 5 5 4 6 6 6 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 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 7 8 9 10 7 11 12 13 4 14 15 3 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.9985 59.9951 179.6857 -60.6294 -179.9994 60.0027 179.69 -60.6325 -60.3177 59.9988 178.0492 -58.3584 -179.9944 61.9512 -66.4451 173.2312 52.8042 175.797 55.4733 -64.9536 52.7348 -67.5889 171.9841 58.9087 -58.9358 179.9794 177.2883 59.4437 -61.641 -59.4796 -177.3242 61.5911 -52.9549 -173.4169 66.1937 -172.1275 67.4105 -52.979 64.8043 -55.6577 -176.0472 52.801 173.229 -66.4511 -64.9507 55.4773 175.7972 171.9872 -67.5848 52.7351 58.9025 -58.937 179.9764 177.2795 59.4399 -61.6466 -59.4814 -177.3209 61.5925 66.2035 -173.4185 -52.9425 -52.9754 67.4026 -172.1214 -176.0455 -55.6675 64.8085 173.4011 51.4675 -68.3604 -62.0747 175.9917 56.1637 56.4205 -65.5131 174.659 -61.6296 176.3792 56.6792 173.8494 51.8581 -67.8418 56.861 -65.1303 175.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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= 9591 NPrTT= 47358 LenC2= 8944 LenP2D= 28740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.61D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00197 0.00295 0.00350 0.00364 0.00395 0.00401 0.00409 0.01119 0.01358 0.01456 0.01951 0.02226 0.03781 0.04043 0.04349 0.05414 0.05565 0.05586 0.05587 0.05607 0.05648 0.05652 0.05656 0.05665 0.05671 0.05687 0.05692 0.05756 0.05774 0.05792 0.05822 0.05853 0.05999 0.06409 0.07215 0.07664 0.09126 0.09801 0.14168 0.15504 0.15735 0.15873 0.15961 0.15980 0.15988 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16019 0.16028 0.16057 0.16065 0.16107 0.16143 0.16284 0.16325 0.16501 0.16751 0.17062 0.17495 0.18863 0.19603 0.23872 0.26977 0.28046 0.28654 0.29384 0.29497 0.29629 0.29675 0.29887 0.30096 0.31424 0.32821 0.33654 0.34002 0.34108 0.34112 0.34118 0.34123 0.34132 0.34138 0.34144 0.34157 0.34166 0.34176 0.34181 0.34192 0.34197 0.34207 0.34214 0.34247 0.34262 0.34272 0.34324 0.34334 0.34808 0.35198 0.35691 0.37401 0.41970 0.42451 0.44735 0.58251 RFO step: Lambda=-1.37519876D-07. 1 2 3 0.00177933 0.00000249 0.00000000 0.00000151 0.00000003 0.00000003 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 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 A70 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 2.91858 2.84028 2.93277 2.83378 2.77781 2.77919 2.91383 2.92065 2.90862 2.91415 2.91942 2.91445 2.90749 2.90796 2.08350 2.08919 2.08657 2.08628 2.08583 2.08780 2.08667 2.09026 2.08299 2.08737 2.08885 2.08441 2.08556 2.08615 2.08763 2.08352 2.08907 2.08625 2.08348 2.08337 2.07966 2.08280 2.08406 2.07949 1.88513 1.86342 1.90328 1.88976 1.91666 1.74620 1.92708 1.94872 1.95922 1.95484 1.92453 1.75300 1.92063 1.95083 1.95600 1.94889 1.96092 1.97020 1.78524 1.78378 1.97810 1.99337 1.92636 1.92287 1.92809 1.89614 1.89250 1.89712 1.93291 1.93652 1.90673 1.89737 1.89262 1.89683 1.92798 1.92274 1.92764 1.90036 1.88018 1.90414 1.92972 1.92673 1.92335 1.89276 1.89744 1.89300 1.93292 1.93563 1.90843 1.89612 1.89553 1.89434 1.92926 1.92378 1.92467 1.89688 1.89074 1.89774 1.92029 1.89973 1.92603 1.91119 1.91325 1.89304 1.91342 1.90357 1.93050 1.90944 1.90884 1.89789 2.34258 1.00013 3.05139 -1.16948 -2.66422 1.12015 -3.10280 -1.04635 -1.25762 0.74844 2.89862 -1.18874 2.97784 0.82434 -1.15526 3.03391 0.93758 -3.07578 1.11339 -0.98294 0.99558 -1.09844 3.08841 1.03447 -1.07431 3.11795 3.06175 0.95297 -1.13795 -1.00722 -3.11600 1.07627 -1.04035 -3.14057 1.03790 3.09786 0.99764 -1.10707 0.88932 -1.21090 2.96758 1.00545 3.09989 -1.09265 -0.92880 1.16565 -3.02689 -3.13177 -1.03733 1.05331 1.06556 -1.04106 -3.12944 3.10637 0.99975 -1.08864 -0.96996 -3.07658 1.11822 1.13413 -3.05167 -0.95618 -1.01404 1.08334 -3.10435 3.06511 -1.12069 0.97481 2.94747 0.85323 -1.22227 -1.22551 2.96343 0.88793 0.91766 -1.17658 3.03110 -1.22135 2.97152 0.88500 2.94668 0.85637 -1.23015 0.91313 -1.17718 3.01948 0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00004 0.00001 0.00005 -0.00004 -0.00002 0.00005 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00008 0.00004 -0.00001 -0.00001 0.00003 0.00002 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0.00045 0.00045 0.00046 0.00025 0.00025 0.00026 0.00016 0.00010 0.00021 0.00011 0.00006 0.00016 0.00027 0.00021 0.00032 0.00019 0.00017 0.00017 0.00015 0.00013 0.00013 0.00009 0.00007 0.00007 -0.00131 -0.00137 -0.00137 -0.00123 -0.00129 -0.00130 -0.00112 -0.00118 -0.00118 -0.00013 -0.00015 0.00002 -0.00016 -0.00018 -0.00002 -0.00020 -0.00022 -0.00006 0.00030 0.00038 0.00033 0.00003 0.00011 0.00006 0.00029 0.00037 0.00032 -0.00014 -0.00004 -0.00017 0.00002 0.00012 -0.00002 -0.00012 -0.00002 -0.00015 0.00038 -0.00046 0.00026 -0.00041 -0.00026 0.00000 0.00007 0.00028 -0.00008 0.00003 0.00021 0.00003 0.00014 0.00017 0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00020 0.00005 0.00009 0.00010 0.00009 -0.00003 0.00035 -0.00008 -0.00023 -0.00006 0.00016 0.00002 -0.00007 -0.00029 0.00016 0.00002 -0.00008 0.00016 -0.00006 -0.00009 0.00029 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0.00088 0.00082 0.00064 0.00080 0.00074 0.00083 0.00099 0.00093 -0.00018 -0.00003 -0.00018 -0.00019 -0.00004 -0.00019 -0.00014 0.00001 -0.00014 2.91896 2.83981 2.93303 2.83337 2.77754 2.77919 2.91390 2.92093 2.90854 2.91418 2.91963 2.91448 2.90762 2.90813 2.08356 2.08919 2.08656 2.08626 2.08582 2.08784 2.08665 2.09028 2.08304 2.08740 2.08884 2.08444 2.08556 2.08618 2.08764 2.08356 2.08903 2.08627 2.08347 2.08342 2.07964 2.08282 2.08407 2.07947 1.88533 1.86347 1.90337 1.88986 1.91675 1.74617 1.92744 1.94864 1.95899 1.95478 1.92469 1.75302 1.92056 1.95054 1.95615 1.94891 1.96084 1.97036 1.78518 1.78369 1.97839 1.99316 1.92621 1.92294 1.92820 1.89609 1.89251 1.89714 1.93300 1.93639 1.90658 1.89745 1.89267 1.89689 1.92807 1.92279 1.92770 1.90037 1.88016 1.90394 1.92945 1.92676 1.92357 1.89272 1.89739 1.89310 1.93302 1.93562 1.90829 1.89615 1.89557 1.89434 1.92909 1.92400 1.92459 1.89688 1.89068 1.89783 1.92007 1.89975 1.92621 1.91116 1.91335 1.89299 1.91325 1.90362 1.93059 1.90937 1.90888 1.89794 2.34237 1.00043 3.05162 -1.16919 -2.66160 1.11932 -3.10390 -1.04744 -1.25721 0.74878 2.89876 -1.18845 2.97804 0.82470 -1.15461 3.03468 0.93821 -3.07510 1.11420 -0.98228 0.99659 -1.09730 3.08941 1.03577 -1.07308 3.11928 3.06311 0.95425 -1.13657 -1.00628 -3.11514 1.07723 -1.03935 -3.13967 1.03898 3.09865 0.99833 -1.10620 0.89046 -1.20986 2.96880 1.00385 3.09810 -1.09414 -0.93034 1.16391 -3.02834 -3.13324 -1.03899 1.05195 1.06414 -1.04257 -3.13085 3.10502 0.99830 -1.08998 -0.97132 -3.07804 1.11687 1.13221 -3.05356 -0.95786 -1.01621 1.08120 -3.10628 3.06319 -1.12258 0.97312 2.94819 0.85411 -1.22145 -1.22487 2.96423 0.88867 0.91849 -1.17559 3.03203 -1.22153 2.97149 0.88482 2.94649 0.85633 -1.23034 0.91299 -1.17717 3.01935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.008462 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.616435e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 4 6 7 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 1.5444 1.503 1.552 1.4996 1.47 1.4707 1.5419 1.5455 1.5392 1.5421 1.5449 1.5423 1.5386 1.5388 1.1025 1.1056 1.1042 1.104 1.1038 1.1048 1.1042 1.1061 1.1023 1.1046 1.1054 1.103 1.1036 1.1039 1.1047 1.1026 1.1055 1.104 1.1025 1.1025 1.1005 1.1022 1.1028 1.1004 -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 = 0.0001|-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 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 A70 3 4 1 2 1 1 1 8 8 9 2 2 2 11 11 12 3 3 3 4 4 14 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.0098 106.7662 109.0498 108.2753 109.8167 100.05 110.4137 111.6533 112.2553 112.0039 110.2676 100.4393 110.0441 111.7743 112.0704 111.6633 112.3527 112.8843 102.2869 102.2033 113.3369 114.2117 110.3725 110.1722 110.4713 108.6408 108.4324 108.6969 110.7475 110.9542 109.2474 108.7114 108.439 108.6802 110.4652 110.1647 110.4456 108.8827 107.7262 109.0991 110.5649 110.3932 110.1998 108.4472 108.7154 108.4607 110.7484 110.9037 109.3452 108.6396 108.6061 108.5379 110.5387 110.2244 110.2753 108.6834 108.3314 108.7323 110.0245 108.8463 110.3534 109.5031 109.6209 108.4634 109.6307 109.0666 110.6093 109.4027 109.3686 108.7412 -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|-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 5 3 3 3 6 4 4 4 1 1 1 2 2 2 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 12 12 12 13 13 13 2 2 2 11 11 11 13 13 13 2 2 2 11 11 11 12 12 12 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 14 14 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 5 5 5 4 6 6 6 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 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 7 8 9 10 7 11 12 13 4 14 15 3 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 134.2201 57.3033 174.8319 -67.0062 -152.6487 64.18 -177.7776 -59.9516 -72.0562 42.8824 166.0788 -68.1097 170.6174 47.2313 -66.1915 173.8304 53.7193 -176.2291 63.7928 -56.3184 57.0423 -62.9358 176.9531 59.2706 -61.5537 178.6456 175.4253 54.601 -65.1997 -57.7094 -178.5338 61.6655 -59.6078 -179.9416 59.4673 177.4942 57.1604 -63.4307 50.9545 -69.3793 170.0296 57.6078 177.6106 -62.6043 -53.2162 66.7866 -173.4283 -179.4375 -59.4347 60.3504 61.0524 -59.6482 -179.3039 177.9818 57.2813 -62.3744 -55.5748 -176.2753 64.069 64.9806 -174.8481 -54.785 -58.1004 62.0709 -177.8659 175.618 -64.2106 55.8525 168.8777 48.8865 -70.0309 -70.2166 169.7921 50.8747 52.5782 -67.4131 173.6695 -69.9784 170.2556 50.7068 168.8325 49.0665 -70.4823 52.3185 -67.4475 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360105 0.000000 1.459527 2.782041 0.000000 2.801318 1.459583 2.411766 0.000000 1.419585 4.328409 2.287666 4.092807 0.000000 4.341131 1.419518 4.079966 2.287769 5.296360 0.000000 2.324857 2.324760 1.435837 1.435633 3.547273 3.547146 0.000000 2.393956 5.288634 2.698398 4.949323 1.528134 6.448915 3.996104 0.000000 2.377757 5.341241 3.650468 5.002024 1.527103 6.045244 4.702500 2.511860 0.000000 2.394037 4.040146 2.705825 4.335468 1.528013 4.938368 4.001337 2.516892 2.511604 0.000000 5.308961 2.393759 4.938666 2.698509 6.456766 1.527949 3.995983 7.492402 7.212792 6.294560 0.000000 5.341551 2.377762 4.980248 3.650656 6.027066 1.527267 4.702409 7.182860 6.808649 5.291077 2.511831 0.000000 4.067466 2.393927 4.336459 2.705940 4.961067 1.527932 4.001262 6.313253 5.333199 4.763572 2.516796 2.511608 0.000000 2.764211 3.676537 2.424645 2.388466 4.041404 4.675909 1.530845 4.257591 4.927122 4.943322 4.849248 6.005652 4.857768 0.000000 3.676300 2.785794 2.388607 2.424570 4.675698 4.055693 1.530931 4.836117 6.005190 4.870531 4.256651 4.951318 4.954843 2.491240 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3.856322 3.778487 0.000000 2.578901 6.208565 3.991659 5.455716 2.197082 7.387020 5.023474 2.775099 1.103775 3.517822 8.330306 8.197089 7.163858 5.022294 6.260267 3.779411 3.151448 2.543069 1.794160 0.000000 3.329027 6.105824 4.601913 5.668460 2.176027 7.111459 5.633214 2.834033 1.104816 2.809597 8.294765 7.724355 6.683824 5.942422 6.899862 3.844826 2.668124 3.174956 1.791941 1.794462 0.000000 2.753178 3.451450 3.421506 3.171539 2.185596 4.164282 3.824950 3.514664 2.743638 1.104216 5.394075 4.917502 3.613752 4.443481 5.128478 3.815883 3.826167 4.352278 2.531039 3.768022 3.070088 0.000000 3.458924 4.227452 3.963213 4.432167 2.183192 5.066233 4.823816 2.789241 2.886383 1.106116 6.474211 5.332917 4.752667 5.719176 5.864039 3.100309 2.615891 3.815463 3.261541 3.882430 2.696615 1.798151 0.000000 2.750944 2.507727 2.621965 2.866376 2.183887 3.585045 3.266206 2.841800 3.507405 1.102273 4.900450 3.977408 3.691219 4.420364 4.162594 2.627654 3.250202 3.828527 3.764522 4.351544 3.847039 1.781984 1.798994 0.000000 6.204212 2.736803 5.118332 3.334480 6.848839 2.189725 4.031327 7.471995 8.088380 6.143163 1.104591 2.759869 3.516612 4.899911 3.578076 6.813774 8.206380 8.113379 7.926317 8.703693 8.774182 6.016250 6.931586 5.239998 0.000000 6.928306 3.457072 6.151698 3.925472 7.446316 2.188126 5.049308 8.309030 8.506112 6.500221 1.105370 2.865618 2.809645 5.704942 5.036146 7.800314 8.941930 9.050134 8.159814 9.251310 9.108545 6.113613 7.201286 5.742940 1.792951 0.000000 5.572650 2.770529 4.851299 2.572164 6.355258 2.183899 3.564779 7.299167 7.344768 5.698369 1.103023 3.508686 2.812981 3.983907 3.728996 6.879590 8.075291 7.896905 6.964953 7.962655 8.096692 5.287251 6.591702 5.041081 1.794063 1.791832 0.000000 5.866741 2.576835 5.148146 4.010495 5.613422 2.193789 4.985334 6.060276 6.867720 4.336124 3.515640 1.103630 2.779030 6.295330 5.153920 5.466494 6.316445 7.051435 6.913931 7.763237 7.100896 4.443591 4.558042 3.433199 3.776792 3.869625 4.350824 0.000000 6.286235 2.566642 5.201597 4.029871 6.386394 2.195993 4.761156 6.710383 7.773765 5.395076 2.796793 1.103942 3.515485 6.094861 4.416664 5.930309 7.170248 7.557065 7.843410 8.525735 8.192331 5.557775 5.844554 4.350599 2.543987 3.224915 3.780170 1.793178 0.000000 7.064985 3.331533 6.268449 4.593419 7.065310 2.176650 5.712070 7.653303 8.265108 5.822102 2.813846 1.104726 2.825866 6.849038 5.705390 7.048673 8.010632 8.588153 8.150018 9.148647 8.595007 5.704355 6.166746 4.951340 3.105849 2.678294 3.839846 1.793438 1.792924 0.000000 4.869244 2.790834 4.773251 2.537375 5.193393 2.187999 3.991775 6.424116 5.894131 4.189255 2.800281 3.511472 1.102552 4.420791 4.919486 6.300416 6.966500 7.189498 5.352970 6.740418 6.432183 3.437861 4.904486 3.883426 3.816788 3.143949 2.604193 3.778693 4.356385 3.842261 0.000000 6.354068 3.452132 6.066894 3.899264 6.448543 2.186198 5.350849 7.509769 7.260760 5.188237 2.828253 2.839928 1.105488 6.023210 5.962442 7.250714 7.907149 8.401345 6.814425 8.195468 7.631538 4.578159 5.650471 4.716967 3.830816 2.629086 3.199016 3.166638 3.857366 2.663809 1.794052 0.000000 5.017918 2.705959 4.897406 3.216033 4.842198 2.185729 4.570810 5.875964 5.672768 3.473190 3.513404 2.773141 1.103996 5.415111 5.409089 5.701891 6.182256 6.822622 5.350945 6.660651 5.951302 2.936900 3.859228 3.088721 4.353416 3.827360 3.810345 2.540166 3.777419 3.153808 1.788879 1.795774 0.000000 3.857118 4.023013 3.442215 2.662854 5.242070 4.717571 2.178191 6.145028 5.930025 5.489010 4.377707 6.079782 5.137952 1.102532 2.786405 5.978390 7.167853 6.268467 5.591907 6.088398 6.965833 5.215934 6.593933 5.197626 4.528150 5.281930 3.498153 6.555868 6.152151 6.822462 4.444467 5.967722 5.690208 0.000000 2.894226 4.584879 2.673420 3.312334 4.391797 5.681539 2.162991 5.060884 4.991406 5.120123 5.699426 6.877249 6.114756 1.102471 2.883248 5.009554 6.139325 4.921865 4.881960 4.880300 6.076257 5.097402 6.189223 4.989712 5.751648 6.711455 4.995190 7.130015 6.873773 7.784053 5.498422 7.094956 6.392685 1.800732 0.000000 2.538768 4.012913 2.856411 2.498372 3.874887 4.867246 2.180864 5.017447 4.282746 4.262384 5.049481 6.228975 4.887471 1.100508 3.525301 5.139481 5.966518 5.151914 3.839068 4.471950 5.325265 3.893430 5.342509 4.302848 5.440702 5.952274 4.274211 6.427095 6.507845 7.038652 4.101131 5.835837 5.136389 1.800435 1.787470 0.000000 3.974788 3.883404 2.656414 3.443877 5.109849 5.068008 2.173099 5.240975 6.285356 5.529419 4.982304 5.828103 6.108401 2.778113 1.102170 4.637322 6.287986 5.275050 6.477948 6.334152 7.212237 5.842010 6.498983 4.906171 4.549331 6.055853 4.684294 6.189141 5.419601 6.782559 5.913545 7.040820 6.443610 3.013549 2.643416 3.815109 0.000000 4.587227 2.976362 3.315549 2.687806 5.644570 3.751648 2.166334 6.087083 6.856356 5.605550 3.317590 4.624572 4.905169 2.887018 1.102839 5.464487 7.056973 6.389315 6.841639 7.148211 7.745761 5.688599 6.593464 4.843249 2.843203 4.345576 3.037470 5.238252 4.265972 5.431693 4.763858 5.689959 5.478541 2.655955 3.358021 3.835439 1.799621 0.000000 4.023444 2.571208 2.502620 2.872085 4.743671 3.787972 2.184264 4.826614 6.160425 4.719640 4.001321 4.233544 5.014128 3.526771 1.100418 4.011881 5.719194 5.207967 6.408212 6.478835 6.916943 5.128970 5.568425 3.838178 3.521959 5.067352 4.083134 4.535943 3.743860 5.236423 5.122257 5.917249 5.259783 3.826027 3.829166 4.349401 1.797266 1.790813 0.000000 0.8202547 0.3601836 0.3037640 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= 193 193 193 193 193 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 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= 9591 NPrTT= 47358 LenC2= 8918 LenP2D= 28568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.42D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -732.926146282718 -733.077823036720 -0.151676754002 -733.361787986385 -0.283964949665 -733.361858121717 -0.000070135331 -733.365397357335 -0.003539235618 -733.365791063577 -0.000393706242 -733.365803400688 -0.000012337111 -733.365781908841 0.000021491847 -733.365782328668 -0.000000419828 -733.365782294570 0.000000034099 -733.365782398065 -0.000000103495 -733.365782410587 -0.000000012522 -733.365782411075 -0.000000000488 -733.365782411128 -0.000000000053 -733.365782411138 -0.000000000010 -733.365782411 15 7.308588477272e+02 -4.100252163404e+03 1.443385079688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34664629e-03 -9.99126605e-03 -3.44340036e-04 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 8 8 8 8 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 1 1 1 1 1 -0.009865500 0.006808520 -0.055357706 0.010810583 0.007448549 0.055247405 -0.015877242 -0.015841675 0.039166832 0.015093040 -0.015611914 -0.039437704 0.024428174 0.013927476 0.027865741 -0.025012217 0.013357168 -0.027546091 0.000786054 -0.032845026 0.000065301 0.011973146 -0.004693744 0.005351653 -0.007854880 -0.003153778 -0.012591749 -0.001113984 0.009485858 0.010041146 -0.012164503 -0.004806181 -0.005088456 0.008176181 -0.002920207 0.012426976 0.000958015 0.009196093 -0.010304391 -0.007282432 0.003936757 -0.019522297 0.006936246 0.004454502 0.019448568 -0.004089948 -0.000522232 0.003321394 0.005332006 0.003907129 0.001082827 0.002183030 -0.002085013 -0.006146894 -0.004490531 0.004893641 -0.000809844 0.003768509 -0.004095048 -0.003878216 0.002804329 0.000957979 0.004698786 -0.003535417 0.003436562 -0.003876878 0.005242717 0.004457131 0.001159724 -0.000768136 -0.004663575 0.001496958 -0.002057570 -0.001965334 0.006216748 -0.005313531 0.003871112 -0.001045499 0.004002239 -0.000620194 -0.003359992 0.004495361 0.004867400 0.000604515 -0.003722973 -0.004062226 0.004047648 -0.002920917 0.000890420 -0.004675499 0.000752886 -0.004642559 -0.001418892 -0.005270468 0.004491474 -0.001174900 0.003599786 0.003571984 0.003759649 -0.004182234 -0.004455199 0.001150385 0.001774544 -0.000715165 0.005945722 0.002224293 0.004450279 -0.002215291 0.004204678 -0.004343397 -0.001047236 -0.001773739 -0.000798183 -0.006008209 -0.002249595 0.004430614 0.002407765 0.055357706 0.012320646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.396053117099 -733.396065040571 -0.000011923472 -733.396064780644 0.000000259927 -733.396065100098 -0.000000319453 -733.396065120454 -0.000000020356 -733.396065122468 -0.000000002014 -733.396065122568 -0.000000000100 -733.396065122598 -0.000000000031 -733.396065122596 0.000000000002 -733.396065123 9 7.297570679780e+02 -4.055751690838e+03 1.422004140150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 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 -18.799385 -18.795959 -18.794580 -18.788060 -10.000873 -9.960359 -9.949617 -9.889542 -9.887462 -9.886306 -9.882904 -9.881352 -9.879696 -9.871461 -9.864945 -0.992373 -0.963596 -0.857049 -0.816253 -0.710677 -0.697703 -0.671162 -0.629320 -0.623472 -0.619485 -0.614303 -0.606989 -0.513391 -0.495095 -0.472303 -0.446671 -0.422023 -0.418499 -0.412355 -0.399394 -0.389259 -0.385925 -0.381625 -0.374741 -0.358388 -0.349993 -0.349107 -0.344008 -0.341122 -0.330384 -0.327836 -0.326692 -0.320468 -0.318278 -0.310800 -0.308667 -0.305744 -0.303461 -0.295708 -0.291039 -0.275334 -0.271557 -0.255166 -0.238352 -0.188398 -0.183450 -0.061282 -0.052183 0.075640 0.084423 0.089514 0.099191 0.104606 0.113123 0.115474 0.116009 0.122669 0.125038 0.128543 0.131836 0.133539 0.135258 0.141501 0.162606 0.167021 0.169236 0.171486 0.173585 0.179305 0.182810 0.187210 0.190382 0.192530 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41.556169 29.117187 29.118069 29.117221 29.118109 15.962075 15.961762 15.961715 15.955767 15.955228 15.955130 15.956042 15.955828 15.955930 15.956004 15.955736 2.448170 2.609821 2.448161 2.668601 1.606804 1.721477 1.804916 1.386799 1.369849 1.349612 1.359695 1.348754 1.823398 1.735529 1.805848 1.671851 1.335604 1.419899 1.329321 1.083318 1.105525 1.112474 1.137622 1.190017 1.213735 1.137524 1.133829 1.098347 1.097245 1.265932 1.348538 1.350296 1.098876 1.332987 1.579388 1.144946 1.425453 1.376011 1.517537 1.336635 1.739278 1.987624 2.266320 2.331343 2.602942 2.618880 3.355896 3.359493 1.207003 1.646271 1.783147 1.404653 1.324683 1.618198 1.603550 1.568597 1.132534 1.309395 1.236418 1.252338 1.265317 1.316580 1.367985 0.927372 1.071573 0.825122 0.875670 1.051460 0.846008 1.268519 1.156973 1.168533 1.124118 1.310260 1.226095 1.345407 1.274619 1.483766 1.380651 1.501067 1.414308 1.708638 1.334611 1.415648 1.340433 1.539875 1.204346 1.403568 1.123798 1.344904 1.269780 1.236587 1.426327 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34 35 36 37 38 39 O O O O 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 H H H H H -0.184401 -0.183920 -0.186222 -0.186950 0.363233 0.363204 0.385743 -0.725172 -0.733203 -0.715047 -0.725019 -0.733011 -0.715324 -0.734715 -0.733681 0.245292 0.202488 0.221038 0.231295 0.227432 0.217353 0.224243 0.196193 0.247479 0.221164 0.202457 0.245135 0.231256 0.227515 0.217295 0.247171 0.196342 0.224393 0.219947 0.228861 0.260945 0.220509 0.228511 0.260175 0.00000 -9.96036 -9.94962 -9.88954 -9.88746 -9.88631 -9.88290 -9.88135 -9.87970 -9.87146 -9.86495 -0.99237 -0.96360 -0.85705 -0.81625 -0.71068 -0.69770 -0.67116 -0.62932 -0.62347 -0.61948 -0.61430 -0.60699 -0.51339 -0.49509 -0.47230 -0.44667 -0.42202 -0.41850 -0.41235 -0.39939 -0.38926 -0.38592 -0.38162 -0.37474 -0.35839 -0.34999 -0.34911 -0.34401 -0.34112 -0.33038 -0.32784 -0.32669 -0.32047 -0.31828 -0.31080 -0.30867 -0.30574 -0.30346 -0.29571 -0.29104 -0.27533 -0.27156 -0.25517 -0.23835 -0.18840 -0.18345 -0.06128 -0.05218 0.07564 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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 -18.79938 -18.79596 -18.79458 -18.78806 -10.00087 -9.96036 -9.94962 -9.88954 -9.88746 -9.88631 -9.88290 -9.88135 -9.87970 -9.87146 -9.86495 -0.99237 -0.96360 -0.85705 -0.81625 -0.71068 -0.69770 -0.67116 -0.62932 -0.62347 -0.61948 -0.61430 -0.60699 -0.51339 -0.49509 -0.47230 -0.44667 -0.42202 -0.41850 -0.41235 -0.39939 -0.38926 -0.38592 -0.38162 -0.37474 -0.35839 -0.34999 -0.34911 -0.34401 -0.34112 -0.33038 -0.32784 -0.32669 -0.32047 -0.31828 -0.31080 -0.30867 -0.30574 -0.30346 -0.29571 -0.29104 -0.27533 -0.27156 -0.25517 -0.23835 -0.18840 -0.18345 -0.06128 -0.05218 0.07564 0.08442 0.08951 0.09919 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H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13279 0.85884 0.98468 0.95451 1.12815 1.09286 1.04456 0.36368 0.30569 0.34349 1.13279 0.85885 0.98403 0.95705 1.09208 1.23906 0.93513 0.30320 0.40615 0.29873 1.13277 0.85884 0.98345 0.94555 0.97879 1.27490 1.02606 0.23557 0.43512 0.33026 1.13276 0.85884 0.98319 0.94449 1.22299 1.11290 0.94346 0.39611 0.30796 0.30142 1.17459 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-88.0219 -93.9383 2.5782 -0.7691 1.1732 3.3551 1.2806 -4.6357 2.5782 -0.7691 1.1732 -29.9670 -9.2313 0.6628 -9.8812 21.6877 3.9980 -9.0378 -0.9245 -0.0232 0.7828 -3339.7057 -1305.8296 -642.9171 17.1804 72.7256 31.8023 -45.9280 67.0433 -60.6264 -776.5434 -694.9639 -331.1842 -16.7222 26.4995 15.1600 0 -733.3960651 3.779E-9 2.55E-5 2.4944099,0.9521195,-3.4465294,1.916808,-0.5717944,0.8722448 C01 [X(C11H24O4)] -0.6676491 0.2368881 -0.0319495 @ 0.000047403 0.000034633 0.000048102 -0.000037168 0.000086640 -0.000005548 -0.000023094 0.000007055 -0.000019878 0.000010094 0.000016490 -0.000036103 -0.000103339 -0.000022827 -0.000018336 0.000031388 -0.000100365 -0.000050485 -0.000008550 -0.000064516 0.000028618 0.000023558 0.000015162 -0.000009571 0.000041769 0.000009456 -0.000064163 0.000059442 -0.000035528 -0.000030162 0.000018912 0.000024053 0.000010271 -0.000008136 0.000004748 0.000054988 -0.000043343 0.000028876 0.000016034 -0.000002358 0.000028764 -0.000016457 -0.000000322 0.000015439 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AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000077947 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18110.inp" -scrdir="/scratch/" chk=000077947-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077947 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000262 0.000070 0.071559 0.020913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.722325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.5944146101 198 456 198 61 61 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 0 196.11529999999993 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.865962 0.000000 1.544448 2.976277 0.000000 3.029134 1.551955 2.442944 0.000000 1.503010 4.210573 2.465720 3.816195 0.000000 5.151613 1.499571 4.423746 2.449481 5.433163 0.000000 2.455210 2.450088 1.469951 1.470681 3.597027 3.681746 0.000000 2.491577 4.883774 2.868101 4.790166 1.541933 6.234303 4.288243 0.000000 2.336341 5.505897 3.740197 4.870437 1.545542 6.587099 4.708813 2.554400 0.000000 2.498381 3.424338 2.986650 3.404618 1.539175 4.400360 3.755866 2.558187 2.557407 0.000000 5.932952 2.495779 5.080409 2.930174 6.520537 1.542103 3.971854 7.336566 7.639013 5.693379 0.000000 6.070477 2.339857 5.214287 3.740156 6.083148 1.544889 4.755355 6.609571 7.355205 4.920218 2.555828 0.000000 5.259643 2.492514 4.975627 2.877684 5.384376 1.542260 4.326705 6.448512 6.255560 4.183409 2.558111 2.554280 0.000000 2.779359 3.743830 2.507376 2.342376 4.205240 4.706721 1.538576 5.093911 4.894112 4.616222 4.720969 5.995872 5.068140 0.000000 3.734974 2.815926 2.343391 2.514736 4.759264 3.966640 1.538826 5.066522 6.021220 4.888981 3.946127 4.757709 5.043871 2.584018 0.000000 2.796139 4.344213 2.539834 4.500064 2.185589 5.744456 3.942438 1.102539 3.510692 2.790893 6.809599 5.973827 6.199632 5.004278 4.433218 0.000000 3.451399 5.549684 3.904126 5.616045 2.185293 6.797606 5.284080 1.105552 2.835685 2.835763 8.028648 7.013545 6.899831 6.123891 6.058509 1.793615 0.000000 2.698238 5.647173 3.166895 5.361484 2.188066 7.057429 4.606213 1.104166 2.779810 3.513914 8.033023 7.523494 7.317022 5.188247 5.324763 1.790145 1.795566 0.000000 2.555370 5.472161 4.032417 4.647288 2.194643 6.387082 4.688079 3.513900 1.104013 2.800898 7.359139 7.317720 5.862186 4.647480 6.137476 4.352911 3.856322 3.778486 0.000000 2.578901 6.208565 3.991659 5.455716 2.197082 7.387020 5.023474 2.775099 1.103775 3.517822 8.330307 8.197089 7.163858 5.022295 6.260268 3.779411 3.151448 2.543069 1.794160 0.000000 3.329028 6.105824 4.601913 5.668460 2.176027 7.111459 5.633214 2.834033 1.104816 2.809597 8.294766 7.724355 6.683824 5.942422 6.899862 3.844826 2.668125 3.174956 1.791941 1.794462 0.000000 2.753177 3.451450 3.421506 3.171539 2.185596 4.164282 3.824950 3.514663 2.743637 1.104215 5.394075 4.917502 3.613752 4.443481 5.128478 3.815883 3.826167 4.352278 2.531039 3.768022 3.070088 0.000000 3.458924 4.227452 3.963213 4.432167 2.183193 5.066233 4.823816 2.789241 2.886383 1.106116 6.474211 5.332916 4.752667 5.719177 5.864039 3.100310 2.615891 3.815463 3.261541 3.882431 2.696616 1.798151 0.000000 2.750943 2.507727 2.621965 2.866375 2.183888 3.585044 3.266206 2.841800 3.507405 1.102274 4.900450 3.977407 3.691218 4.420364 4.162593 2.627655 3.250203 3.828527 3.764522 4.351544 3.847040 1.781983 1.798995 0.000000 6.204211 2.736802 5.118332 3.334480 6.848839 2.189725 4.031327 7.471995 8.088380 6.143163 1.104591 2.759869 3.516612 4.899911 3.578075 6.813774 8.206380 8.113379 7.926317 8.703693 8.774182 6.016250 6.931586 5.239997 0.000000 6.928306 3.457073 6.151699 3.925473 7.446317 2.188126 5.049309 8.309030 8.506112 6.500222 1.105370 2.865618 2.809645 5.704943 5.036146 7.800314 8.941930 9.050134 8.159814 9.251310 9.108546 6.113614 7.201286 5.742940 1.792952 0.000000 5.572649 2.770529 4.851299 2.572165 6.355258 2.183899 3.564779 7.299167 7.344768 5.698369 1.103023 3.508687 2.812981 3.983907 3.728996 6.879590 8.075291 7.896905 6.964953 7.962655 8.096693 5.287252 6.591702 5.041080 1.794063 1.791833 0.000000 5.866741 2.576835 5.148147 4.010496 5.613423 2.193790 4.985334 6.060276 6.867720 4.336125 3.515641 1.103630 2.779030 6.295330 5.153920 5.466495 6.316445 7.051435 6.913931 7.763237 7.100897 4.443591 4.558042 3.433199 3.776792 3.869625 4.350824 0.000000 6.286235 2.566643 5.201598 4.029872 6.386394 2.195994 4.761156 6.710383 7.773765 5.395076 2.796794 1.103942 3.515486 6.094861 4.416664 5.930309 7.170248 7.557065 7.843410 8.525736 8.192331 5.557775 5.844554 4.350598 2.543987 3.224916 3.780171 1.793178 0.000000 7.064985 3.331533 6.268449 4.593420 7.065311 2.176651 5.712069 7.653303 8.265108 5.822102 2.813846 1.104726 2.825866 6.849038 5.705390 7.048673 8.010631 8.588153 8.150018 9.148647 8.595007 5.704355 6.166745 4.951340 3.105849 2.678295 3.839846 1.793437 1.792923 0.000000 4.869243 2.790834 4.773251 2.537375 5.193393 2.187999 3.991775 6.424116 5.894130 4.189254 2.800281 3.511473 1.102553 4.420792 4.919486 6.300416 6.966500 7.189498 5.352969 6.740417 6.432182 3.437861 4.904485 3.883425 3.816789 3.143950 2.604193 3.778694 4.356386 3.842262 0.000000 6.354067 3.452132 6.066894 3.899264 6.448543 2.186198 5.350848 7.509768 7.260760 5.188237 2.828252 2.839929 1.105488 6.023210 5.962441 7.250713 7.907149 8.401344 6.814425 8.195467 7.631538 4.578159 5.650470 4.716966 3.830816 2.629086 3.199015 3.166639 3.857366 2.663810 1.794052 0.000000 5.017918 2.705959 4.897406 3.216033 4.842199 2.185729 4.570809 5.875963 5.672768 3.473190 3.513404 2.773141 1.103996 5.415111 5.409088 5.701891 6.182256 6.822622 5.350945 6.660651 5.951302 2.936900 3.859228 3.088720 4.353416 3.827360 3.810345 2.540166 3.777419 3.153808 1.788879 1.795773 0.000000 3.857118 4.023013 3.442215 2.662854 5.242071 4.717570 2.178192 6.145028 5.930025 5.489011 4.377707 6.079782 5.137952 1.102532 2.786405 5.978390 7.167853 6.268467 5.591907 6.088398 6.965833 5.215934 6.593933 5.197626 4.528150 5.281930 3.498153 6.555869 6.152152 6.822462 4.444467 5.967721 5.690208 0.000000 2.894226 4.584878 2.673419 3.312333 4.391797 5.681538 2.162990 5.060884 4.991406 5.120123 5.699426 6.877248 6.114756 1.102470 2.883247 5.009553 6.139325 4.921865 4.881960 4.880300 6.076257 5.097402 6.189223 4.989711 5.751647 6.711454 4.995189 7.130015 6.873772 7.784052 5.498422 7.094955 6.392684 1.800732 0.000000 2.538768 4.012913 2.856410 2.498372 3.874887 4.867246 2.180865 5.017448 4.282746 4.262385 5.049482 6.228975 4.887472 1.100509 3.525301 5.139481 5.966518 5.151914 3.839068 4.471950 5.325265 3.893430 5.342510 4.302849 5.440703 5.952275 4.274211 6.427096 6.507846 7.038652 4.101132 5.835837 5.136389 1.800436 1.787470 0.000000 3.974788 3.883404 2.656414 3.443877 5.109849 5.068008 2.173099 5.240975 6.285356 5.529420 4.982305 5.828103 6.108401 2.778113 1.102171 4.637322 6.287987 5.275051 6.477948 6.334153 7.212237 5.842010 6.498983 4.906171 4.549331 6.055853 4.684295 6.189141 5.419601 6.782559 5.913545 7.040820 6.443610 3.013549 2.643416 3.815109 0.000000 4.587227 2.976361 3.315549 2.687805 5.644569 3.751648 2.166333 6.087083 6.856356 5.605549 3.317591 4.624572 4.905170 2.887018 1.102838 5.464486 7.056973 6.389315 6.841638 7.148210 7.745760 5.688599 6.593464 4.843248 2.843203 4.345576 3.037470 5.238252 4.265972 5.431693 4.763858 5.689958 5.478541 2.655956 3.358020 3.835439 1.799620 0.000000 4.023444 2.571208 2.502620 2.872085 4.743672 3.787972 2.184264 4.826614 6.160426 4.719640 4.001321 4.233543 5.014128 3.526771 1.100419 4.011881 5.719194 5.207967 6.408212 6.478835 6.916943 5.128970 5.568425 3.838178 3.521959 5.067352 4.083134 4.535943 3.743860 5.236422 5.122257 5.917248 5.259782 3.826028 3.829166 4.349402 1.797267 1.790813 0.000000 C11H24O4 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 0 196.11529999999993 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,5,6,7,1,2,3,4/E:(1,2,3,4,5,6)(7,8)(9,10)(12,13)(14,15)/rA:39OOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8202546 0.3601836 0.3037639 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= 9591 NPrTT= 47358 LenC2= 8918 LenP2D= 28568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.42D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -732.984921755079 -733.127411596190 -0.142489841111 -733.391560256540 -0.264148660350 -733.391523730337 0.000036526204 -733.395388653540 -0.003864923203 -733.395855849850 -0.000467196310 -733.395885767417 -0.000029917567 -733.395889450125 -0.000003682707 -733.396106164681 -0.000216714556 -733.396105836406 0.000000328275 -733.396106408501 -0.000000572095 -733.396106499734 -0.000000091232 -733.396106518614 -0.000000018880 -733.396106520506 -0.000000001892 -733.396106520683 -0.000000000178 -733.396106520712 -0.000000000029 -733.396106520706 0.000000000006 -733.396106521 17 7.297568166299e+02 -4.055751112069e+03 1.422003774309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026015. 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= 19701 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= 8.36D-15 1.00D-09 XBig12= 1.53D+02 2.78D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 5.43D+01 1.04D+00. 117 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.25D-01 3.91D-02. 117 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 2.37D-05 3.25D-04. 48 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 9.14D-10 2.74D-06. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 4.47D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.924 0.881 145.851 5.342 -0.587 123.943 241.930 -1.745 226.976 16.313 -5.463 218.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.400S 2017-06-13T16:15:48.000+02:00 -18.79940 -18.79596 -18.79459 -18.78807 -10.00088 -9.96036 -9.94962 -9.88954 -9.88745 -9.88630 -9.88292 -9.88135 -9.87971 -9.87146 -9.86496 -0.99238 -0.96360 -0.85705 -0.81626 -0.71068 -0.69771 -0.67116 -0.62932 -0.62347 -0.61949 -0.61430 -0.60700 -0.51339 -0.49510 -0.47231 -0.44668 -0.42203 -0.41850 -0.41236 -0.39939 -0.38926 -0.38592 -0.38163 -0.37474 -0.35839 -0.35000 -0.34911 -0.34401 -0.34112 -0.33038 -0.32784 -0.32669 -0.32047 -0.31828 -0.31080 -0.30867 -0.30575 -0.30346 -0.29571 -0.29104 -0.27534 -0.27156 -0.25517 -0.23836 -0.18840 -0.18346 -0.06129 -0.05219 0.07563 0.08441 0.08951 0.09919 0.10460 0.11312 0.11547 0.11601 0.12267 0.12504 0.12854 0.13183 0.13354 0.13525 0.14149 0.16258 0.16701 0.16922 0.17148 0.17358 0.17930 0.18281 0.18720 0.19038 0.19252 0.19861 0.20475 0.20784 0.21218 0.21537 0.21886 0.22353 0.22434 0.23407 0.24019 0.24767 0.25078 0.25890 0.27686 0.28189 0.28478 0.28832 0.29884 0.30447 0.31185 0.32142 0.32870 0.34379 0.36400 0.36864 0.37387 0.37559 0.37768 0.38559 0.38812 0.39006 0.39321 0.40098 0.40475 0.41568 0.44691 0.46537 0.49346 0.50159 0.50664 0.53411 0.54549 0.55085 0.56033 0.69077 0.71382 0.73635 0.77607 0.80188 0.82102 0.83663 0.84248 0.86886 0.88120 0.89344 0.90294 0.91827 0.92421 0.94417 0.95053 0.96395 0.98416 1.00161 1.03829 1.05107 1.05870 1.06353 1.07859 1.08930 1.09812 1.10756 1.11980 1.12388 1.13168 1.13779 1.14148 1.15152 1.16134 1.17525 1.18960 1.20021 1.23496 1.24767 1.27159 1.28236 1.28929 1.30395 1.30925 1.34548 1.35906 1.41869 1.63342 1.70133 1.75989 1.82000 22.44798 22.47319 22.49071 22.62309 22.62865 22.63296 22.63792 22.64507 22.64731 22.64957 22.66926 41.48348 41.50284 41.50992 41.55616 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 O O O O 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 H H H H H -0.209238 -0.207064 -0.201330 -0.204173 0.336340 0.339215 0.370347 -0.696341 -0.714515 -0.697345 -0.699266 -0.711279 -0.692977 -0.709605 -0.711659 0.243262 0.196219 0.221678 0.229569 0.230403 0.207467 0.213936 0.191912 0.268639 0.216342 0.206334 0.238337 0.232995 0.229183 0.208749 0.241846 0.198823 0.226079 0.215273 0.229539 0.257835 0.227016 0.220835 0.256619 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 O O O O C C C C C C C C C C C -0.209238 -0.207064 -0.201330 -0.204173 0.336340 0.339215 0.370347 -0.035182 -0.047076 -0.022857 -0.038253 -0.040352 -0.026229 -0.006958 -0.007190 0.00000 6.73316163e-01 -1.97689137e-01 -1.02276059e-01 1.67924050e+02 8.80941735e-01 1.45850678e+02 5.34200488e+00 -5.87481275e-01 1.23943067e+02 -0.0011 -0.0006 -0.0005 3.3577 8.4722 13.4760 34.3988 37.4873 47.3355 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 34.1337 37.3519 47.2616 83.3161 94.5403 103.3890 144.6972 151.6880 159.5461 160.0540 189.1135 211.2344 219.1786 224.3366 225.4635 232.3205 239.5713 240.3268 261.2786 288.4803 325.4546 330.6343 338.5790 356.8720 381.8838 415.6014 416.8804 441.2974 442.9306 484.1724 497.9507 532.0233 551.3978 726.8615 731.6612 771.3226 773.6487 810.0290 813.6310 833.0441 837.4248 898.3816 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