Gaussian 09 GINC-KIMIK2132 CBGUSER 000094680 EM64L-G09RevD.01 21-Jun-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 260.22369999999984 0 1 AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32509.inp" -scrdir="/scratch/" chk=000094680.chk nprocshared=8 mem=31GB #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 000094680 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 32 16 16 16 12 12 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 1 1 1 1 1 31.9720718 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 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 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 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 R40 R41 R42 R43 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 16 10 11 14 37 6 7 8 20 9 21 22 10 23 24 11 25 26 13 27 12 12 14 28 29 30 15 17 31 32 18 33 34 19 35 36 38 39 40 41 42 43 1.8284 1.8056 1.2297 1.2299 1.3812 0.9718 1.5275 1.5294 1.5295 1.0978 1.5325 1.0955 1.0997 1.5131 1.0937 1.0959 1.5129 1.0961 1.0964 1.527 1.0934 1.493 1.4931 1.3399 1.0971 1.0956 1.094 1.5027 1.5302 1.1009 1.0934 1.5168 1.0919 1.092 1.5209 1.0972 1.0957 1.0955 1.0955 1.0954 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 14 6 6 6 7 7 8 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 13 2 2 7 3 3 8 10 10 11 9 9 9 28 28 29 4 4 12 14 14 14 17 17 31 1 1 1 18 18 33 15 15 15 19 19 35 16 16 16 38 38 39 17 17 17 41 41 42 1 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 37 7 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 13 27 13 27 27 7 12 12 8 12 12 11 14 14 28 29 30 29 30 30 12 15 15 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 97.9464 108.7869 110.506 110.5201 109.878 110.3409 108.6174 106.8922 113.612 110.2031 108.4475 111.9479 107.5846 104.5485 111.9386 111.1366 111.5129 105.2922 108.1383 108.5593 111.9438 111.3646 109.375 107.9829 107.7574 108.2828 112.0229 108.655 107.3948 110.5295 111.2643 106.7684 120.734 122.0408 117.1741 120.7345 122.0246 117.1892 121.8617 119.0679 119.0701 109.1774 112.3014 113.4012 106.6731 105.7451 109.1225 122.0041 114.6649 123.3181 111.9159 107.624 114.4693 106.996 113.8339 100.9283 110.5622 111.0471 110.9302 107.2998 107.6341 109.2364 111.4271 109.7556 111.2769 108.8367 108.817 106.5796 111.5574 111.5804 109.9757 108.5307 107.5119 107.5147 110.9471 111.0261 110.2667 108.3476 108.0813 108.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 16 9 9 9 37 37 7 7 7 8 8 8 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 5 5 25 25 26 26 1 1 1 6 6 6 27 27 27 2 2 7 7 3 3 8 8 10 10 11 11 4 4 4 12 12 12 14 14 14 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 1 1 1 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 16 16 16 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 13 27 18 33 34 12 15 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 13 27 1 13 27 1 13 27 2 12 2 12 2 12 3 12 3 12 3 12 28 29 30 28 29 30 28 29 30 11 14 11 14 10 14 10 14 4 15 4 15 17 31 32 17 31 32 19 35 36 19 35 36 19 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -62.4066 59.9935 175.1353 179.9954 -61.0145 60.6627 -173.8762 4.8551 -55.5966 177.8538 63.9677 -178.0252 55.4252 -58.4609 64.249 -62.3007 -176.1868 178.5937 61.1708 -60.1068 -58.8728 -176.2958 62.4267 57.9926 -59.4304 179.2921 -178.631 60.3709 -59.2754 58.8438 -62.1543 178.1994 -59.0874 179.9145 60.2682 -59.0038 179.6697 61.2252 66.6233 -54.7032 -173.1477 -179.0579 59.6156 -58.8289 -154.0705 28.4758 -33.1971 149.3491 82.7024 -94.7514 154.1445 -28.4194 -82.9196 94.5165 33.8413 -148.7226 166.2511 48.1533 -76.1317 -70.4483 171.454 47.169 50.7029 -67.3949 168.3202 -175.7176 4.4529 1.7005 -178.1291 175.6719 -4.4986 -1.7287 178.1008 -1.3778 -179.998 178.7879 0.1676 -90.6929 26.591 137.8826 88.0196 -154.6965 -43.4049 -178.9201 60.4507 -57.2744 63.4195 -57.2097 -174.9347 -47.1746 -167.8038 74.4712 -60.8173 60.766 179.9835 177.9455 -60.4712 58.7462 60.4876 -177.9291 -58.7117 61.0042 -59.5427 -179.2856 -177.829 61.624 -58.1188 -62.0586 177.3944 57.6516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11966 LenP2D= 37004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.02D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00211 0.00246 0.00301 0.00370 0.00399 0.00481 0.00501 0.00536 0.00733 0.00808 0.00867 0.01462 0.01827 0.01935 0.02209 0.02786 0.03014 0.03385 0.03546 0.03700 0.03931 0.04045 0.04178 0.04310 0.04640 0.04739 0.04808 0.04894 0.05114 0.05230 0.05267 0.05444 0.05521 0.05548 0.05621 0.05635 0.05648 0.05669 0.05731 0.06143 0.07520 0.08139 0.08899 0.09002 0.09179 0.09520 0.10009 0.10819 0.11239 0.12009 0.12662 0.12697 0.13541 0.14647 0.15806 0.15893 0.15992 0.16003 0.16004 0.16008 0.16011 0.16031 0.16050 0.16164 0.17724 0.18898 0.20372 0.20558 0.21086 0.21921 0.22062 0.22128 0.22884 0.24287 0.24517 0.24743 0.24987 0.25028 0.27424 0.27938 0.28949 0.29060 0.29402 0.29676 0.29889 0.30110 0.30246 0.30630 0.30960 0.31526 0.32419 0.32601 0.33585 0.33785 0.33884 0.33962 0.34024 0.34080 0.34081 0.34137 0.34156 0.34175 0.34183 0.34207 0.34219 0.34253 0.34275 0.34294 0.34298 0.34350 0.34438 0.34481 0.34545 0.34633 0.36011 0.37098 0.48632 0.52786 0.57295 0.80658 0.86501 0.90993 RFO step: Lambda=-4.86151617D-08. 1 2 0.00102796 0.00000071 0.00000588 0.00000586 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 R40 R41 R42 R43 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.62206 3.58880 2.39152 2.41100 2.61310 1.87695 2.92223 2.91135 2.91713 2.09664 2.92054 2.09666 2.10179 2.90648 2.09018 2.09876 2.88937 2.10132 2.08775 2.90912 2.09093 2.83594 2.81367 2.64508 2.09333 2.08466 2.08913 2.85500 2.94796 2.10266 2.08146 2.90469 2.08471 2.08581 2.91391 2.09412 2.08665 2.08735 2.08717 2.08976 2.08866 2.09156 2.08795 1.78192 1.92581 1.96322 1.93423 1.88223 1.88978 1.89171 1.90149 2.02543 1.90516 1.89987 1.90225 1.87421 1.84877 2.01324 1.95027 1.92343 1.84985 1.86528 1.85258 1.96695 1.90935 1.96165 1.88855 1.86994 1.86311 1.97096 1.94516 1.76236 1.95634 1.91482 1.90367 2.07185 2.14777 2.06347 2.07982 2.16377 2.03951 2.06567 2.11618 2.10133 1.92473 1.93724 1.94470 1.89175 1.87482 1.88854 2.06542 2.00668 2.21107 1.94905 1.90755 1.92161 1.90812 1.87544 1.90133 1.89273 1.89390 1.89697 1.93728 1.93637 1.90564 1.94303 1.92256 1.88298 1.92230 1.91523 1.87612 1.94044 1.93959 1.92234 1.88633 1.88660 1.88674 1.93253 1.94794 1.93368 1.88494 1.88148 1.88086 -1.08004 1.14038 -3.12328 -3.12946 -1.02343 1.04700 3.07587 -0.06016 -1.03065 3.09547 1.08505 3.13426 0.97719 -1.03323 1.05438 -1.10268 -3.11311 -2.93903 1.22992 -0.82537 -0.79558 -2.90982 1.31808 1.26465 -0.84958 -2.90488 -3.05697 1.12450 -0.94184 1.06525 -1.03646 -3.10281 -0.98873 -3.09044 1.12640 -0.94748 3.12119 1.00354 1.21110 -1.00341 -3.12107 -3.07682 0.99185 -1.12580 -3.09089 0.06486 -0.92311 2.23263 1.04743 -2.08002 2.56853 -0.58648 -1.60105 1.52713 0.40196 -2.75304 3.01695 0.92020 -1.18586 -1.03790 -3.13466 1.04248 1.08615 -1.01061 -3.11666 -2.67207 0.46673 0.45471 -2.68967 2.94329 -0.19554 -0.18419 2.96018 0.05039 -3.09748 -3.09405 0.04126 -1.59980 0.51370 2.60149 1.54789 -2.62179 -0.53400 3.09571 0.95800 -1.08509 0.98254 -1.15517 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0.00001 -0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00017 -0.00013 -0.00017 0.00025 0.00024 0.00024 -0.00026 -0.00011 -0.00045 -0.00040 -0.00043 -0.00039 -0.00034 -0.00037 -0.00041 -0.00035 -0.00039 -0.00077 -0.00080 -0.00083 -0.00082 -0.00085 -0.00087 -0.00082 -0.00085 -0.00088 -0.00031 -0.00036 -0.00033 -0.00028 -0.00034 -0.00031 -0.00028 -0.00034 -0.00031 0.00015 0.00012 0.00013 0.00010 0.00007 0.00008 0.00013 0.00010 0.00011 0.00103 0.00112 0.00109 0.00119 0.00113 0.00123 0.00104 0.00100 0.00114 0.00110 0.00106 0.00102 0.00021 0.00019 0.00022 0.00026 0.00024 0.00027 0.00026 0.00024 0.00028 -0.00030 -0.00043 -0.00040 -0.00053 -0.00074 -0.00061 -0.00070 -0.00058 -0.00003 -0.00021 -0.00016 -0.00033 0.00020 0.00022 0.00014 0.00037 0.00039 0.00031 0.00000 0.00000 0.00004 0.00006 0.00006 0.00010 0.00004 0.00004 0.00008 0.00009 0.00007 0.00009 0.00004 0.00003 0.00004 0.00014 0.00013 0.00014 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0.00009 -0.00001 -0.00005 -0.00003 -0.00005 -0.00009 0.00000 0.00003 0.00002 0.00009 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00083 0.00080 0.00082 0.00093 0.00091 0.00089 0.00027 -0.00015 0.00059 0.00059 0.00056 0.00074 0.00074 0.00071 0.00066 0.00065 0.00062 0.00006 0.00008 0.00011 0.00000 0.00001 0.00004 0.00002 0.00003 0.00007 0.00053 0.00068 0.00058 0.00058 0.00072 0.00062 0.00058 0.00072 0.00062 0.00009 0.00012 0.00006 0.00010 0.00013 0.00007 0.00009 0.00012 0.00005 -0.00004 -0.00034 0.00000 -0.00030 -0.00005 -0.00035 -0.00063 -0.00074 -0.00086 -0.00096 -0.00072 -0.00083 0.00033 0.00027 0.00034 0.00029 0.00023 0.00030 0.00035 0.00029 0.00036 -0.00013 -0.00022 0.00019 0.00010 0.00027 0.00036 0.00038 0.00047 -0.00014 0.00033 -0.00023 0.00024 -0.00057 -0.00046 -0.00050 -0.00103 -0.00091 -0.00096 0.00039 0.00040 0.00040 0.00039 0.00040 0.00040 0.00021 0.00022 0.00022 0.00047 0.00042 0.00048 0.00040 0.00035 0.00041 0.00057 0.00052 0.00058 -0.00023 -0.00024 -0.00025 -0.00026 -0.00026 -0.00027 -0.00033 -0.00033 -0.00034 0.00004 -0.00028 -0.00001 -0.00005 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00006 -0.00005 0.00001 0.00000 0.00001 0.00002 0.00006 0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00013 0.00003 -0.00001 0.00010 0.00004 0.00003 -0.00006 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00005 -0.00003 0.00002 -0.00016 0.00005 0.00008 0.00006 -0.00003 0.00001 -0.00006 -0.00005 0.00006 -0.00010 0.00013 -0.00007 0.00000 0.00009 -0.00004 -0.00006 -0.00007 0.00009 0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00007 0.00000 0.00003 0.00003 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00007 0.00004 -0.00006 -0.00003 -0.00007 0.00010 -0.00007 -0.00012 -0.00013 0.00021 0.00010 0.00002 -0.00003 0.00015 0.00015 -0.00009 -0.00002 -0.00016 0.00009 -0.00002 0.00006 -0.00004 -0.00004 -0.00005 -0.00005 -0.00010 -0.00001 0.00003 0.00002 0.00011 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00066 0.00066 0.00065 0.00119 0.00115 0.00114 0.00000 -0.00026 0.00015 0.00020 0.00013 0.00034 0.00040 0.00033 0.00025 0.00030 0.00023 -0.00071 -0.00073 -0.00072 -0.00082 -0.00085 -0.00083 -0.00079 -0.00082 -0.00081 0.00023 0.00032 0.00025 0.00030 0.00039 0.00032 0.00030 0.00038 0.00031 0.00023 0.00024 0.00018 0.00020 0.00020 0.00014 0.00021 0.00022 0.00016 0.00100 0.00079 0.00110 0.00089 0.00108 0.00088 0.00041 0.00026 0.00028 0.00014 0.00033 0.00019 0.00053 0.00045 0.00057 0.00054 0.00046 0.00058 0.00061 0.00053 0.00064 -0.00042 -0.00064 -0.00021 -0.00042 -0.00047 -0.00025 -0.00032 -0.00011 -0.00017 0.00013 -0.00039 -0.00009 -0.00037 -0.00023 -0.00036 -0.00066 -0.00052 -0.00065 0.00039 0.00040 0.00044 0.00045 0.00046 0.00050 0.00025 0.00026 0.00030 0.00056 0.00049 0.00057 0.00044 0.00038 0.00045 0.00071 0.00065 0.00072 -0.00036 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00047 -0.00047 -0.00047 3.62211 3.58852 2.39151 2.41095 2.61311 1.87698 2.92221 2.91131 2.91715 2.09663 2.92057 2.09668 2.10177 2.90647 2.09015 2.09879 2.88943 2.10127 2.08776 2.90912 2.09095 2.83595 2.81373 2.64509 2.09331 2.08466 2.08913 2.85507 2.94784 2.10269 2.08145 2.90479 2.08475 2.08584 2.91384 2.09415 2.08667 2.08736 2.08716 2.08974 2.08866 2.09156 2.08795 1.78200 1.92580 1.96326 1.93421 1.88225 1.88962 1.89176 1.90157 2.02550 1.90513 1.89988 1.90219 1.87416 1.84883 2.01314 1.95040 1.92336 1.84985 1.86537 1.85254 1.96689 1.90928 1.96174 1.88856 1.86994 1.86315 1.97097 1.94514 1.76229 1.95634 1.91485 1.90370 2.07189 2.14778 2.06343 2.07982 2.16381 2.03947 2.06569 2.11616 2.10133 1.92474 1.93722 1.94466 1.89182 1.87487 1.88849 2.06539 2.00661 2.21117 1.94898 1.90743 1.92147 1.90833 1.87555 1.90135 1.89271 1.89405 1.89712 1.93720 1.93635 1.90548 1.94313 1.92254 1.88304 1.92225 1.91519 1.87607 1.94039 1.93949 1.92234 1.88636 1.88662 1.88685 1.93254 1.94796 1.93364 1.88493 1.88149 1.88087 -1.07939 1.14104 -3.12263 -3.12827 -1.02228 1.04814 3.07587 -0.06042 -1.03050 3.09567 1.08518 3.13460 0.97759 -1.03290 1.05463 -1.10238 -3.11287 -2.93974 1.22919 -0.82609 -0.79641 -2.91066 1.31724 1.26385 -0.85040 -2.90568 -3.05674 1.12482 -0.94159 1.06555 -1.03608 -3.10249 -0.98843 -3.09006 1.12671 -0.94725 3.12143 1.00372 1.21129 -1.00321 -3.12092 -3.07661 0.99207 -1.12564 -3.08989 0.06565 -0.92202 2.23352 1.04851 -2.07914 2.56893 -0.58621 -1.60077 1.52727 0.40230 -2.75285 3.01748 0.92065 -1.18529 -1.03736 -3.13419 1.04305 1.08675 -1.01008 -3.11602 -2.67250 0.46609 0.45451 -2.69010 2.94282 -0.19579 -0.18450 2.96007 0.05022 -3.09736 -3.09444 0.04117 -1.60017 0.51346 2.60113 1.54724 -2.62231 -0.53465 3.09610 0.95840 -1.08465 0.98299 -1.15471 3.08543 -1.07821 3.06727 1.02422 -1.05341 1.04848 3.13898 -3.13245 -1.03056 1.05994 1.02888 3.13077 -1.06191 1.04928 -1.05117 3.13595 -3.09604 1.08669 -1.00937 -1.03412 -3.13458 1.05254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004946 0.001028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101561e-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 R40 R41 R42 R43 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 16 10 11 14 37 6 7 8 20 9 21 22 10 23 24 11 25 26 13 27 12 12 14 28 29 30 15 17 31 32 18 33 34 19 35 36 38 39 40 41 42 43 1.9167 1.8991 1.2655 1.2758 1.3828 0.9932 1.5464 1.5406 1.5437 1.1095 1.5455 1.1095 1.1122 1.538 1.1061 1.1106 1.529 1.112 1.1048 1.5394 1.1065 1.5007 1.4889 1.3997 1.1077 1.1032 1.1055 1.5108 1.56 1.1127 1.1015 1.5371 1.1032 1.1038 1.542 1.1082 1.1042 1.1046 1.1045 1.1059 1.1053 1.1068 1.1049 -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 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 14 6 6 6 7 7 8 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 13 2 2 7 3 3 8 10 10 11 9 9 9 28 28 29 4 4 12 14 14 14 17 17 31 1 1 1 18 18 33 15 15 15 19 19 35 16 16 16 38 38 39 17 17 17 41 41 42 1 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 37 7 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 13 27 13 27 27 7 12 12 8 12 12 11 14 14 28 29 30 29 30 30 12 15 15 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 102.0965 110.3406 112.4842 110.8233 107.8436 108.2765 108.387 108.9474 116.0489 109.1577 108.8544 108.9909 107.3843 105.9267 115.3503 111.742 110.2044 105.9887 106.8728 106.1452 112.6979 109.3977 112.3942 108.2062 107.1398 106.7482 112.9275 111.4493 100.9757 112.09 109.7109 109.0725 118.7084 123.0582 118.2281 119.1651 123.9749 116.8551 118.3541 121.2481 120.3976 110.279 110.9956 111.4232 108.3895 107.4195 108.2056 118.3401 114.9742 126.6848 111.6724 109.2944 110.0999 109.3273 107.455 108.938 108.4457 108.5127 108.6884 110.998 110.9457 109.1852 111.3275 110.1546 107.8869 110.1395 109.7343 107.4939 111.179 111.1303 110.1422 108.0788 108.0942 108.102 110.7255 111.6089 110.7915 107.9992 107.8007 107.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 16 9 9 9 37 37 7 7 7 8 8 8 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 21 21 21 22 22 22 5 5 23 23 24 24 5 5 25 25 26 26 1 1 1 6 6 6 27 27 27 2 2 7 7 3 3 8 8 10 10 11 11 4 4 4 12 12 12 14 14 14 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 15 15 15 35 35 35 36 36 1 1 1 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 16 16 16 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 13 27 18 33 34 12 15 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 13 27 1 13 27 1 13 27 2 12 2 12 2 12 3 12 3 12 3 12 28 29 30 28 29 30 28 29 30 11 14 11 14 10 14 10 14 4 15 4 15 17 31 32 17 31 32 19 35 36 19 35 36 19 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -61.882 65.3389 -178.951 -179.3046 -58.6382 59.9889 176.2344 -3.447 -59.0519 177.3574 62.1686 179.5799 55.9891 -59.1997 60.4116 -63.1791 -178.3679 -168.3942 70.4692 -47.2905 -45.5835 -166.7202 75.5202 72.459 -48.6776 -166.4373 -175.1516 64.4291 -53.9637 61.0343 -59.3849 -177.7777 -56.6501 -177.0694 64.5378 -54.2868 178.8312 57.4987 69.3907 -57.4913 -178.8239 -176.2889 56.8291 -64.5034 -177.0947 3.7159 -52.8905 127.9201 60.0131 -119.1763 147.1658 -33.6026 -91.7333 87.4983 23.0308 -157.7376 172.8586 52.7234 -67.9447 -59.4673 -179.6025 59.7295 62.2317 -57.9035 -178.5715 -153.0985 26.7415 26.0532 -154.1069 168.6378 -11.2036 -10.5531 169.6055 2.8874 -177.4728 -177.2759 2.3639 -91.662 29.4328 149.0545 88.6878 -150.2175 -30.5957 177.3712 54.8894 -62.171 56.2956 -66.1862 176.7534 -61.7914 175.7268 58.6664 -60.388 60.0453 179.8178 -179.5014 -59.0682 60.7044 58.9096 179.3429 -60.8846 60.1397 -60.2074 179.6971 -177.3698 62.2831 -57.8124 -59.2241 -179.5712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.348589 0.000000 6.528689 4.760409 0.000000 7.118614 2.516110 4.180671 0.000000 3.224482 3.631386 3.631734 5.020394 0.000000 2.791620 4.857067 4.857550 6.506730 1.527524 0.000000 3.747861 2.388228 4.201818 4.310336 1.529351 2.511764 0.000000 4.629602 4.202008 2.388126 4.945574 1.529477 2.512081 2.510853 0.000000 1.828406 5.101209 6.161386 7.094809 2.560720 1.532528 2.986236 3.900414 0.000000 4.769699 1.229744 3.733180 2.800606 2.521416 3.866205 1.513107 2.973737 4.390064 0.000000 5.516374 3.733215 1.229862 3.735766 2.521408 3.866276 2.973465 1.512878 5.080965 2.609933 0.000000 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7.121385 5.952699 9.622088 6.058896 4.563696 4.670886 10.915353 3.859991 2.520931 10.224517 1.520929 10.784766 0.000000 2.823124 3.745451 3.721947 4.907422 1.097791 2.163060 2.148495 2.126079 2.846290 2.735516 2.717460 2.932660 4.237935 4.081158 4.994125 3.371900 6.001544 4.258931 7.105721 0.000000 3.072948 5.744490 4.925143 7.146205 2.165471 1.095500 3.466062 2.720426 2.191751 4.677297 4.132986 4.896859 2.745224 6.180183 6.929163 2.757482 7.619673 4.140491 8.600606 2.516041 0.000000 3.745663 5.138967 5.092417 6.844146 2.146145 1.099749 2.764551 2.719001 2.139265 4.166971 4.135375 4.665083 2.718245 6.003790 6.934036 4.108417 7.398971 5.573456 8.541920 3.059494 1.736331 0.000000 3.204146 2.503817 5.180839 4.755678 2.177506 2.779575 1.093744 3.470775 2.647280 2.087757 3.954276 3.384624 4.071272 4.478595 5.843698 4.652548 6.643629 5.705449 8.035693 2.493100 3.790582 3.164613 0.000000 4.489538 2.843629 4.539587 4.781083 2.183834 2.777637 1.095898 2.794337 3.328796 2.126717 3.374648 3.083807 4.511468 4.277894 5.511698 5.572401 5.926373 6.813928 7.316789 3.073946 3.773251 2.578945 1.777719 0.000000 5.281087 4.535239 2.842903 5.382997 2.182223 2.777964 2.790041 1.096067 4.203764 3.370389 2.124630 3.080148 5.156296 4.274441 4.873248 5.552734 5.084353 6.755274 6.124442 3.056499 3.068383 2.527637 3.808121 2.626657 0.000000 4.762436 5.188412 2.550261 5.749012 2.157348 2.739143 3.459910 1.096440 4.185291 3.961960 2.121979 3.409255 5.133197 4.510528 4.868069 4.576864 5.422768 5.560433 6.232850 2.447334 2.489180 3.055614 4.305308 3.798907 1.776951 0.000000 2.394593 4.572991 6.437592 6.802375 2.842634 2.181686 2.666842 4.235517 1.093449 4.063386 5.269232 5.155192 2.119162 6.378079 7.625610 3.713301 8.378351 5.008273 9.692861 3.250623 3.097688 2.478952 2.079733 2.868216 4.422168 4.757565 0.000000 3.697863 6.737239 7.601531 8.848891 4.232220 2.831619 4.544573 5.214396 2.153157 6.054525 6.591600 6.902007 1.097109 8.219272 9.298404 4.094478 9.875894 5.537922 11.073930 4.804247 3.185999 2.588480 4.311301 4.394186 5.114533 5.417499 2.376622 0.000000 2.841562 7.049865 8.285559 9.189141 4.734838 3.480844 5.079535 5.982755 2.191344 6.488721 7.244917 7.415816 1.095640 8.666709 9.791477 3.301102 10.595668 4.497758 11.799085 4.937969 3.731576 3.759840 4.551755 5.257916 6.173669 6.113956 2.531307 1.758928 0.000000 3.107933 7.240201 7.385941 9.091153 4.176785 2.711713 4.985801 5.097029 2.203537 6.413561 6.503735 7.023301 1.093994 8.323711 9.247145 2.747900 9.970479 4.143743 11.033091 4.448353 2.487780 2.956915 4.823715 5.143971 5.258204 4.972870 3.057377 1.746956 1.783973 0.000000 8.286087 4.745571 3.587098 2.477990 5.982718 7.492499 5.850916 5.398211 8.381803 4.530344 3.902888 3.330724 9.834430 2.114648 1.100912 8.859539 2.130329 9.235935 2.752376 5.722435 7.821521 7.888091 6.509154 6.367693 5.931543 5.837985 8.371435 10.171037 10.546236 10.090344 0.000000 7.454021 4.880958 2.115468 3.290801 4.990164 6.415323 5.252470 4.169147 7.479941 4.245648 2.723561 2.805222 8.843239 2.194197 1.093372 7.754767 2.211120 8.180532 2.732867 4.736562 6.568097 6.825770 6.042509 5.788974 4.775460 4.397063 7.654632 9.201014 9.637436 8.952462 1.692296 0.000000 2.422496 7.481069 7.447956 9.063533 4.491613 3.472965 5.507266 5.482884 2.921320 6.680312 6.659587 7.145686 2.643647 8.311866 9.134379 1.091910 10.111350 2.116157 11.073816 4.233077 3.007700 4.244696 5.251821 6.044923 6.023085 5.167648 3.913336 3.670159 2.782228 2.108974 9.834008 8.687768 0.000000 2.421010 6.516947 5.803002 7.744569 3.322248 2.746383 4.612212 4.077586 2.916251 5.576045 5.124978 5.751271 3.378858 6.862235 7.535052 1.092002 8.527866 2.120577 9.404650 2.889853 2.096679 3.704729 4.631135 5.278625 4.797105 3.633616 3.948822 4.287544 3.924370 2.941138 8.241036 7.006217 1.780569 0.000000 9.250170 4.978437 3.912634 3.060776 6.434673 7.846043 6.041671 5.613201 8.867803 4.799581 4.224190 3.723743 10.232148 2.766016 2.163402 9.931247 1.097206 10.617148 2.143522 6.590466 8.296633 7.907396 6.863480 6.139814 5.694783 6.245132 8.706966 10.311577 11.041643 10.555402 2.436857 3.094271 10.774283 9.262158 0.000000 8.457534 4.987769 2.538934 3.706161 5.406300 6.696868 5.312970 4.302382 7.906157 4.398475 3.040379 3.142637 9.159958 2.764092 2.181452 8.925091 1.095669 9.720080 2.142130 5.692519 7.021597 6.679159 6.294171 5.335323 4.273752 4.824784 7.886830 9.202390 10.064187 9.362139 3.058253 2.666626 9.688443 8.148074 1.757961 0.000000 8.018877 3.457714 4.581797 0.971815 5.903456 7.407380 5.262029 5.696996 8.040937 3.757711 4.367663 3.161764 9.540177 1.927831 2.365476 8.982953 3.058469 9.470649 4.202180 5.756419 7.997590 7.738696 5.726931 5.701466 6.120095 6.435053 7.770446 9.799632 10.144766 10.009223 2.047292 3.313530 9.928209 8.550857 2.694496 3.743097 0.000000 2.955826 7.045058 6.918733 8.016716 4.838263 4.769194 5.813867 5.732303 4.498739 6.379078 6.302329 6.569037 5.125694 7.380277 8.022207 2.173053 9.304449 1.095531 10.124480 3.945384 4.432749 5.846565 5.564558 6.742313 6.669543 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4.467216 3.224707 9.593409 1.963022 2.407121 8.745479 3.188303 9.076646 4.282447 5.676005 7.981664 7.847109 5.498716 5.958294 6.232766 6.522676 7.780998 9.906408 10.149096 10.052749 2.102082 3.388473 9.727315 8.263274 2.867791 3.907267 0.000000 2.984845 7.555965 6.887381 7.718269 4.971630 5.003021 5.887881 5.905956 4.662751 6.627235 6.349776 6.586999 5.418365 7.196447 7.723325 2.193072 9.142125 1.104581 9.919080 4.000060 4.724902 6.104389 5.569437 6.781088 6.887088 5.721953 5.304716 6.457240 5.579235 5.171024 7.927137 7.152267 3.111083 2.541507 9.796128 9.131816 8.240875 0.000000 2.980852 8.526957 8.312684 9.097673 5.827947 5.421114 6.670660 6.947887 4.651338 7.670701 7.656388 7.888879 4.957124 8.644502 9.320412 2.192386 10.706366 1.104485 11.571180 5.049356 5.151822 6.430687 6.206401 7.397863 7.791923 6.772998 5.300340 6.060855 4.816688 4.659155 9.575621 8.790091 2.542206 3.110607 11.315627 10.620419 9.699070 1.788065 0.000000 3.795858 8.904679 7.677152 9.208854 5.805734 5.449788 6.960942 6.583980 5.145317 7.875977 7.263885 7.787675 5.450084 8.524712 8.956563 2.180880 10.275779 1.105854 10.968073 5.008060 4.862490 6.459311 6.767099 7.713408 7.483157 6.145618 6.013723 6.474798 5.620996 4.869348 9.263535 8.247958 2.538332 2.539008 11.026429 10.141030 9.762882 1.789346 1.789358 0.000000 9.836185 7.019298 3.708470 5.160238 7.213830 8.555356 7.492918 6.107236 9.795824 6.438447 4.717280 4.978663 11.082222 4.231005 2.817248 9.819547 2.192161 10.202467 1.105269 7.086540 8.556377 8.865789 8.264582 8.062833 6.501837 6.167090 9.997858 11.309487 11.958121 11.114042 3.120624 2.587235 10.676972 8.902135 3.107653 2.523257 4.918399 9.501145 11.171870 10.419060 0.000000 10.435560 6.977635 4.856561 4.688425 7.965386 9.429722 7.955236 7.080081 10.523585 6.676439 5.571610 5.347978 11.919738 4.219406 2.831891 10.653808 2.204476 10.936015 1.106804 7.775745 9.588693 9.778190 8.586073 8.566875 7.489612 7.348858 10.573629 12.180544 12.708795 12.074568 2.585559 3.175304 11.592503 9.845046 2.565068 3.109940 4.137170 10.121669 11.818458 11.263814 1.789595 0.000000 10.935304 7.188266 4.737979 5.381806 8.096705 9.470217 8.098120 6.973236 10.717990 6.869758 5.563862 5.569662 12.021454 4.724526 3.526810 11.132300 2.192716 11.623413 1.104896 8.134280 9.615910 9.629846 8.894159 8.511906 7.142559 7.216340 10.777039 12.131428 12.898809 12.167767 3.794731 3.788984 11.973272 10.243905 2.523299 2.531168 5.058339 10.928464 12.554519 11.931030 1.785799 1.786636 0.000000 0.5728212 0.1424318 0.1353199 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= 235 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11851 LenP2D= 36434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.69D-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= 235 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1208.01967414938 -1207.75154458475 0.268129564628 -1208.11802611753 -0.366481532784 -1206.24208434280 1.875941774734 -1208.44083163674 -2.198747293940 -1208.43341676205 0.007414874688 -1208.54066197731 -0.107245215261 -1208.54498303022 -0.004321052908 -1208.54593677686 -0.000953746646 -1208.54599568762 -0.000058910753 -1208.54600629197 -0.000010604355 -1208.54600626118 0.000000030786 -1208.54600576517 0.000000496012 -1208.54600682423 -0.000001059053 -1208.54600699535 -0.000000171127 -1208.54600702035 -0.000000025000 -1208.54600702284 -0.000000002487 -1208.54600702297 -0.000000000126 -1208.54600702300 -0.000000000029 -1208.54600702300 -0.000000000010 -1208.54600702 20 1.204818075660e+03 -6.087429066980e+03 2.048648271762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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. -2.30893133e-01 -1.05205308e+00 5.01329309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 6 6 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 1 1 1 1 1 -0.007041426 0.024747463 -0.028356401 -0.004799053 0.047359187 -0.017192292 -0.028246917 -0.050813776 0.007571248 0.015408208 0.001329797 0.008409510 -0.000543942 0.000520325 0.010045296 -0.004693072 0.007724990 0.002544022 -0.000776670 -0.004815969 -0.011159168 0.003889363 0.001370453 -0.008503644 0.011054863 -0.009849377 0.019766902 0.003064376 -0.036214402 0.020829842 0.025378328 0.042050675 0.000109424 0.044513885 0.001949679 0.017841054 0.003841576 0.006072868 0.014501241 -0.043369201 -0.005835955 -0.023826557 -0.010783804 0.006430145 -0.020844056 0.009356939 -0.024568935 -0.006330039 -0.000872840 -0.004110640 0.006670248 0.000975862 -0.001996926 -0.008848031 -0.002962746 -0.002522496 0.001217044 0.004428255 0.000570551 -0.007224456 0.004854764 -0.006119612 -0.003048481 -0.001253417 0.002583804 0.007780026 0.004088854 0.005203759 0.000003951 0.001198573 0.001604319 0.008784519 0.000151524 0.001235069 0.008642178 -0.001001910 -0.006932257 0.003044408 -0.004368878 0.005237866 -0.003799688 -0.000243742 0.002216842 0.007906702 0.003397356 0.001726436 -0.004049166 0.001148463 -0.005942242 -0.001996407 -0.008217159 0.007790033 -0.008255033 0.005553700 -0.002750872 0.011039013 0.003848708 0.000842394 0.007093551 -0.005308687 -0.002707831 0.006180335 -0.002368959 0.007953154 0.000166588 0.005473510 -0.000862481 0.002827492 -0.019068892 -0.001369226 -0.009929992 -0.004288103 0.001079172 -0.004588691 0.003606903 0.003799129 -0.003379100 0.002140078 -0.006455935 0.000255129 0.002990984 -0.005658751 -0.000106129 -0.004850563 -0.000605236 -0.006373575 -0.005305093 -0.001265190 0.004581181 0.050813776 0.012919920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.57790650620 -1208.57792514000 -0.000018633807 -1208.57792347773 0.000001662276 -1208.57792543018 -0.000001952454 -1208.57792546685 -0.000000036674 -1208.57792547505 -0.000000008192 -1208.57792547618 -0.000000001136 -1208.57792547629 -0.000000000105 -1208.57792547628 0.000000000007 -1208.57792547628 -0.000000000001 -1208.57792548 10 1.203379057465e+03 -6.010222920045e+03 2.010925169345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 4160749568 MDV= 3699028170 LenX= 3699028170 LenY= 3698967213 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.064175 -18.824149 -18.746235 -18.737584 -10.007291 -9.988222 -9.981589 -9.934731 -9.923650 -9.920091 -9.919515 -9.910226 -9.907831 -9.904742 -9.903044 -9.898699 -9.893751 -9.892343 -9.890285 -7.665087 -5.688514 -5.683813 -5.674024 -1.009181 -0.940549 -0.933524 -0.767318 -0.749429 -0.734448 -0.710328 -0.697974 -0.653406 -0.651399 -0.628953 -0.620758 -0.586044 -0.554788 -0.545340 -0.535029 -0.515216 -0.495739 -0.485549 -0.454194 -0.443775 -0.428283 -0.411664 -0.407762 -0.406195 -0.401284 -0.393184 -0.381636 -0.374972 -0.370585 -0.366655 -0.364581 -0.357244 -0.355126 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74105 1.22734 0.97790 1.00843 1.06673 0.88138 1.81108 1.79164 1.79223 0.20951 0.21239 0.21263 0.85444 0.60755 0.61074 0.94616 0.43421 0.48214 1.13255 0.85913 0.97743 0.87058 1.29796 1.08726 0.97752 0.39816 0.23954 0.34883 1.13252 0.85917 0.97095 0.87816 1.19929 1.10362 1.06880 0.36057 0.28519 0.39168 1.13235 0.85933 0.95849 0.89117 1.14421 1.15679 1.14349 0.34105 0.34710 0.36295 1.17430 0.81410 0.72089 0.56151 0.85497 0.85760 0.91056 -0.01223 -0.01140 0.08996 1.17432 0.81413 0.72220 0.64403 0.86141 0.90450 0.88630 0.04994 0.17920 0.16928 1.17426 0.81408 0.72412 0.65612 0.86890 0.89183 0.92344 0.14179 0.10776 0.24596 1.17426 0.81407 0.72252 0.67397 0.86191 0.92872 0.89404 0.08255 0.23962 0.16437 1.17443 0.81408 0.71027 0.74591 0.87976 0.91716 0.77215 0.10606 0.22072 0.09598 1.17463 0.81372 0.78573 0.39500 0.90030 0.86497 0.68832 0.11274 0.05986 0.17685 1.17464 0.81368 0.78594 0.38315 0.86605 0.84484 0.74102 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0.50978 0.26090 0.51080 0.28740 0.51046 0.26229 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 40 41 42 43 S O O O C C 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 H H H H H 0.132434 -0.188950 -0.249941 -0.336946 0.039734 -0.405314 -0.548276 -0.556025 -0.436504 0.027868 0.056738 0.019241 -0.669117 0.208213 -0.538611 -0.589419 -0.351514 -0.650381 -0.684028 0.238528 0.212689 0.203279 0.268366 0.233632 0.231799 0.243793 0.284103 0.214182 0.240684 0.214460 0.191241 0.289420 0.249261 0.245335 0.198871 0.255694 0.370371 0.228403 0.230449 0.217873 0.229321 0.201800 0.227242 0.00000 -9.08195348e-02 -1.08636869e+00 -2.36459939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2308 -2.7613 -0.6010 2.8353 -102.5934 -139.1712 -117.0733 -4.6930 15.5802 3.7575 17.0193 -19.5586 2.5393 -4.6930 15.5802 3.7575 -194.0804 -23.4837 -10.7137 5.2001 -11.1331 -25.9357 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AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000094680 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22369999999984 0 1 AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5435.inp" -scrdir="/scratch/" chk=000094680-Freq.chk nprocshared=8 mem=31GB #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 000094680 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 32 16 16 16 12 12 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 1 1 1 1 1 31.9720718 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 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 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 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| 0.000337 0.000074 0.088973 0.026207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1587.3408157711 246 564 246 77 77 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 43 43 43 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 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.903440 0.000000 6.572991 4.796882 0.000000 7.085603 2.699755 4.300641 0.000000 3.318358 3.758781 3.671291 5.005467 0.000000 2.893148 4.974518 4.894480 6.517591 1.546379 0.000000 3.889026 2.416015 4.269270 4.287546 1.540619 2.566510 0.000000 4.732675 4.120097 2.422170 4.950415 1.543681 2.543898 2.499619 0.000000 1.916714 5.443962 6.231663 7.160212 2.622748 1.545485 3.137085 3.963644 0.000000 5.102822 1.265537 3.754804 2.836085 2.601563 3.956164 1.538043 2.903187 4.636335 0.000000 5.606108 3.704067 1.275848 3.761177 2.557788 3.916939 2.996474 1.528987 5.175982 2.567377 0.000000 5.672705 2.434282 2.442920 2.389331 2.909646 4.430121 2.607903 2.571287 5.390355 1.500714 1.488929 0.000000 2.863853 6.842455 7.435878 8.673489 3.973292 2.558875 4.543488 5.098848 1.539439 6.072914 6.461674 6.823278 0.000000 6.674557 2.966437 2.922329 1.382792 4.222071 5.764063 3.861832 3.859772 6.640430 2.527976 2.507026 1.399714 8.114886 0.000000 7.679330 4.457793 2.802553 2.441052 5.232615 6.743097 5.180209 4.572041 7.745961 3.963710 3.056975 2.601614 9.180837 1.510801 0.000000 1.899113 7.217797 6.604325 8.030682 3.974286 3.389747 5.071922 4.988998 2.967497 6.208772 5.923881 6.390006 3.400242 7.364553 8.075805 0.000000 8.914755 5.070956 3.226247 3.303207 6.134722 7.588033 6.007926 5.206917 8.729260 4.726511 3.715358 3.439724 10.101016 2.541036 1.559995 9.303761 0.000000 2.795808 8.038987 7.349038 8.481795 5.126243 4.817867 6.135250 6.098585 4.344163 7.079210 6.779069 7.140009 4.806022 7.902059 8.485202 1.537095 9.838753 0.000000 10.050998 6.592881 4.065616 4.618072 7.365045 8.779984 7.414620 6.337842 9.969646 6.199114 4.869041 4.831018 11.312412 3.903739 2.561444 10.235397 1.541973 10.651897 0.000000 2.845417 4.091401 3.756354 4.868641 1.109493 2.161876 2.163984 2.173971 2.859118 2.942154 2.771835 3.023033 4.276799 4.119020 5.029113 3.385897 6.155145 4.306301 7.292323 0.000000 3.154793 5.878367 4.902852 7.130306 2.179077 1.109504 3.514794 2.745256 2.176127 4.761754 4.153182 4.949960 2.775676 6.233189 7.014639 2.977196 7.862775 4.427580 8.916443 2.505897 0.000000 3.856202 5.095190 5.182579 6.904362 2.177141 1.112218 2.821371 2.767545 2.157012 4.183655 4.217247 4.758505 2.745907 6.150272 7.159548 4.391064 7.811876 5.866362 9.045182 3.080434 1.773490 0.000000 3.380019 2.635142 5.181174 4.552908 2.204396 2.928465 1.106076 3.473042 2.928794 2.127476 3.921626 3.335011 4.372858 4.395005 5.776127 4.880980 6.745077 5.829820 8.153005 2.454994 3.922629 3.336903 0.000000 4.499126 2.697198 4.800560 4.967157 2.188345 2.726859 1.110613 2.875903 3.306708 2.142574 3.568348 3.294535 4.478328 4.572156 5.890261 5.699137 6.498961 6.904182 7.942896 3.082234 3.750720 2.530821 1.772018 0.000000 5.394808 4.193040 2.944319 5.379798 2.181658 2.818768 2.723753 1.111973 4.267678 3.141320 2.153298 3.042247 5.238397 4.353272 5.114462 5.757882 5.472612 6.990541 6.654954 3.093110 3.138223 2.582101 3.791357 2.655064 0.000000 4.920946 5.200724 2.514580 5.784403 2.214267 2.777960 3.487294 1.104791 4.250372 3.964314 2.134010 3.444034 5.196995 4.588915 5.028911 4.747171 5.651980 5.833984 6.580106 2.574448 2.516957 3.073758 4.365243 3.860999 1.779063 0.000000 2.388649 4.859915 6.525633 6.842949 2.865009 2.183190 2.788475 4.285235 1.106474 4.271726 5.355380 5.291900 2.169642 6.508662 7.759828 3.878021 8.713773 5.110610 10.050498 3.206424 3.093209 2.515290 2.336180 2.822847 4.472600 4.811987 0.000000 3.850666 6.918377 7.620316 8.952078 4.260449 2.809164 4.688514 5.212601 2.186104 6.213423 6.640262 7.029784 1.107742 8.379643 9.476456 4.419238 10.254727 5.870942 11.503728 4.807561 3.123722 2.533840 4.653567 4.359970 5.114097 5.362792 2.526195 0.000000 2.993997 7.364386 8.363354 9.239563 4.803032 3.520067 5.195462 6.056182 2.191752 6.709796 7.345306 7.566946 1.103156 8.805081 9.928369 3.717446 10.918928 4.915369 12.156652 4.985841 3.792128 3.758700 4.810088 5.156773 6.233935 6.206264 2.506497 1.793063 0.000000 3.139155 7.547510 7.475013 9.166096 4.291988 2.827864 5.165315 5.238101 2.198927 6.651576 6.640338 7.200248 1.105518 8.481293 9.410105 3.004139 10.338960 4.420708 11.448977 4.489081 2.588680 3.112652 5.112613 5.192669 5.453603 5.100073 3.101045 1.783952 1.789182 0.000000 8.134118 4.994025 3.821581 2.538502 6.012808 7.536769 5.900628 5.522367 8.413401 4.649733 4.046356 3.431974 9.887785 2.152087 1.112680 8.552972 2.195586 8.787573 2.772595 5.663312 7.815196 8.039303 6.343820 6.688214 6.137940 5.963514 8.396824 10.260483 10.565272 10.127457 0.000000 7.348707 5.006804 2.163584 3.313871 4.949100 6.383217 5.223541 4.170130 7.462156 4.259561 2.720531 2.785602 8.837540 2.153947 1.101458 7.499577 2.162779 7.882780 2.783667 4.665042 6.489477 6.863223 5.871951 5.980958 4.836383 4.404847 7.631963 9.177762 9.629102 8.943739 1.801880 0.000000 2.480738 7.955046 7.343152 8.973557 4.586919 3.654598 5.688959 5.560009 3.097444 6.957885 6.666377 7.218874 2.993466 8.281093 9.015163 1.103180 10.173899 2.189731 11.116778 4.205272 3.136942 4.485983 5.516983 6.150956 6.189280 5.249343 4.081800 3.996191 3.239343 2.345512 9.551461 8.422804 0.000000 2.483593 6.895614 5.667768 7.560968 3.424553 2.994188 4.739122 4.175529 3.113124 5.778014 5.101253 5.756698 3.710555 6.744240 7.340140 1.103763 8.500734 2.189510 9.373235 2.850160 2.365743 4.000308 4.782581 5.387050 4.993922 3.787256 4.085770 4.577547 4.296405 3.249790 7.886101 6.683475 1.798775 0.000000 9.374294 4.873388 4.107446 3.082379 6.609992 8.082170 6.227716 5.806345 9.143380 4.811224 4.358358 3.766060 10.542177 2.760814 2.202927 9.950978 1.108161 10.508342 2.186864 6.692328 8.482712 8.246008 6.900450 6.640656 5.967034 6.397655 8.997675 10.651356 11.315747 10.881092 2.576636 3.086959 10.825823 9.214693 0.000000 8.696280 4.954186 2.657758 3.764079 5.689025 7.050828 5.639467 4.582449 8.300752 4.492114 3.205156 3.232005 9.591924 2.781222 2.170479 9.040864 1.104206 9.724044 2.178712 5.874578 7.299755 7.156680 6.505529 5.999231 4.692000 5.002089 8.322279 9.655881 10.470921 9.808126 3.090458 2.455758 9.830603 8.188501 1.784084 0.000000 7.876016 3.651687 4.791535 0.993240 5.897961 7.425676 5.261342 5.768126 8.070924 3.823814 4.467216 3.224708 9.593409 1.963022 2.407122 8.745479 3.188303 9.076645 4.282448 5.676005 7.981663 7.847109 5.498716 5.958294 6.232766 6.522677 7.780997 9.906408 10.149096 10.052749 2.102082 3.388473 9.727315 8.263274 2.867791 3.907267 0.000000 2.984844 7.555965 6.887381 7.718269 4.971631 5.003020 5.887881 5.905956 4.662751 6.627235 6.349775 6.586998 5.418365 7.196447 7.723325 2.193071 9.142126 1.104580 9.919080 4.000060 4.724902 6.104388 5.569437 6.781088 6.887088 5.721953 5.304716 6.457240 5.579234 5.171023 7.927138 7.152267 3.111082 2.541507 9.796128 9.131816 8.240875 0.000000 2.980852 8.526957 8.312684 9.097673 5.827947 5.421114 6.670660 6.947886 4.651338 7.670700 7.656387 7.888878 4.957123 8.644502 9.320412 2.192386 10.706366 1.104485 11.571181 5.049356 5.151822 6.430686 6.206402 7.397863 7.791922 6.772997 5.300340 6.060855 4.816688 4.659154 9.575621 8.790091 2.542205 3.110607 11.315627 10.620419 9.699070 1.788064 0.000000 3.795858 8.904678 7.677152 9.208854 5.805734 5.449788 6.960943 6.583980 5.145317 7.875977 7.263885 7.787674 5.450084 8.524712 8.956563 2.180880 10.275780 1.105854 10.968073 5.008060 4.862491 6.459311 6.767099 7.713408 7.483157 6.145618 6.013723 6.474798 5.620996 4.869348 9.263535 8.247958 2.538333 2.539008 11.026429 10.141030 9.762882 1.789346 1.789358 0.000000 9.836184 7.019298 3.708471 5.160237 7.213829 8.555356 7.492918 6.107235 9.795824 6.438447 4.717280 4.978662 11.082222 4.231005 2.817248 9.819547 2.192161 10.202466 1.105270 7.086540 8.556377 8.865789 8.264582 8.062832 6.501837 6.167090 9.997858 11.309486 11.958121 11.114042 3.120624 2.587235 10.676972 8.902135 3.107653 2.523256 4.918400 9.501145 11.171870 10.419059 0.000000 10.435559 6.977635 4.856561 4.688424 7.965385 9.429722 7.955236 7.080081 10.523584 6.676439 5.571610 5.347978 11.919738 4.219406 2.831891 10.653808 2.204476 10.936014 1.106803 7.775745 9.588692 9.778189 8.586073 8.566875 7.489612 7.348859 10.573628 12.180544 12.708795 12.074568 2.585559 3.175303 11.592503 9.845046 2.565068 3.109940 4.137170 10.121669 11.818458 11.263814 1.789595 0.000000 10.935304 7.188267 4.737979 5.381805 8.096705 9.470216 8.098120 6.973236 10.717989 6.869758 5.563862 5.569662 12.021455 4.724526 3.526810 11.132300 2.192716 11.623412 1.104895 8.134280 9.615909 9.629846 8.894159 8.511906 7.142559 7.216340 10.777039 12.131428 12.898809 12.167767 3.794731 3.788984 11.973272 10.243905 2.523299 2.531168 5.058339 10.928464 12.554519 11.931030 1.785799 1.786636 0.000000 C15H24O3S 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 0 0 0 0 260.22369999999984 AuxInfo=1/0/N:19,18,13,17,16,15,6,7,8,9,5,14,10,11,12,4,2,3,1/E:(8,9)(13,14)(17,18)/CRV:12.3,13.3,14.3,15.3,17.1,18.1/rA:43SO1O1OCCCCCC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s3s8;s10s11;s9;s4s12;s14;s1;s15;s16;s17;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s15;s15;s16;s16;s17;s17;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5728212 0.1424318 0.1353199 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= 13861 NPrTT= 68366 LenC2= 11851 LenP2D= 36434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.69D-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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1208.06707676620 -1207.70685240970 0.360224356500 -1208.15579857999 -0.448946170293 -1208.49999932203 -0.344200742040 -1208.55275383466 -0.052754512634 -1208.57499775160 -0.022243916936 -1208.57694233419 -0.001944582591 -1208.57770445496 -0.000762120764 -1208.57775051555 -0.000046060597 -1208.57775732780 -0.000006812252 -1208.57788048982 -0.000123162014 -1208.57788034152 0.000000148301 -1208.57788085472 -0.000000513202 -1208.57788110291 -0.000000248187 -1208.57788114100 -0.000000038093 -1208.57788114270 -0.000000001701 -1208.57788114317 -0.000000000473 -1208.57788114322 -0.000000000045 -1208.57788114 18 1.203379327958e+03 -6.010223770748e+03 2.010925745875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256299. IVT= 204040 IEndB= 204040 NGot= 4160749568 MDV= 3699027758 LenX= 3699027758 LenY= 3698966801 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064846. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.59D+02 8.55D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 9.28D+01 1.96D+00. 129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.39D-02 3.86D-02. 129 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.60D-05 4.81D-04. 67 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.26D-09 5.46D-06. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.30D-13 3.90D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.96D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.107 12.301 182.382 -16.407 4.153 169.068 316.197 17.080 344.167 -42.626 39.468 334.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.900S 2017-06-21T04:54:13.000+02:00 -88.06414 -18.82414 -18.74624 -18.73758 -10.00729 -9.98822 -9.98159 -9.93473 -9.92364 -9.92009 -9.91952 -9.91023 -9.90782 -9.90474 -9.90305 -9.89870 -9.89375 -9.89234 -9.89028 -7.66506 -5.68849 -5.68379 -5.67400 -1.00918 -0.94055 -0.93352 -0.76732 -0.74943 -0.73445 -0.71033 -0.69797 -0.65340 -0.65140 -0.62895 -0.62075 -0.58605 -0.55478 -0.54534 -0.53503 -0.51522 -0.49574 -0.48555 -0.45419 -0.44378 -0.42828 -0.41166 -0.40776 -0.40619 -0.40128 -0.39318 -0.38164 -0.37497 -0.37059 -0.36665 -0.36457 -0.35724 -0.35512 -0.34450 -0.34181 -0.33833 -0.33403 -0.32642 -0.32299 -0.31319 -0.30919 -0.30726 -0.30366 -0.29908 -0.29384 -0.28946 -0.28483 -0.27953 -0.25622 -0.22087 -0.20005 -0.18357 -0.18209 -0.09806 -0.05841 0.01020 0.01384 0.02431 0.03852 0.06915 0.08023 0.08405 0.09477 0.09816 0.10452 0.10727 0.11376 0.11641 0.11911 0.12473 0.13236 0.13625 0.14555 0.14963 0.15669 0.15939 0.16162 0.16629 0.17090 0.17407 0.17803 0.17881 0.18377 0.18621 0.18949 0.19389 0.19921 0.20855 0.21066 0.21265 0.22273 0.22759 0.24031 0.24183 0.24956 0.25190 0.26097 0.26233 0.26685 0.27133 0.27457 0.28148 0.28758 0.29617 0.30004 0.30086 0.30814 0.31057 0.31341 0.32401 0.33248 0.33883 0.34958 0.35968 0.37459 0.38183 0.38666 0.39077 0.39515 0.40471 0.41120 0.41664 0.43160 0.43807 0.44193 0.44670 0.46307 0.46620 0.47781 0.48749 0.48915 0.50308 0.50560 0.52093 0.53155 0.54233 0.55525 0.56379 0.58352 0.59467 0.60018 0.61001 0.64894 0.66428 0.68936 0.70149 0.71476 0.72920 0.74549 0.75711 0.79512 0.79948 0.81606 0.84640 0.86267 0.86901 0.87354 0.88225 0.89673 0.89950 0.90642 0.92402 0.93936 0.95451 0.98178 0.99083 1.00931 1.02116 1.02924 1.04107 1.04456 1.06146 1.07058 1.07321 1.07885 1.08538 1.09414 1.10572 1.11166 1.12328 1.13174 1.14354 1.16044 1.16553 1.16937 1.19855 1.21521 1.22690 1.23427 1.25332 1.27621 1.28505 1.35364 1.40434 1.44972 1.50983 1.68389 1.71538 1.74221 5.17517 5.19529 5.28732 7.44859 22.35498 22.50361 22.52298 22.53780 22.56162 22.56663 22.60075 22.63113 22.63301 22.64260 22.64759 22.67410 22.68183 22.69590 22.72829 41.48546 41.56135 41.57702 191.68769 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 40 41 42 43 S O O O C C 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 H H H H H 0.132431 -0.189015 -0.249962 -0.337028 0.040169 -0.405475 -0.548470 -0.556277 -0.436336 0.028205 0.057008 0.018700 -0.669133 0.208462 -0.538662 -0.589385 -0.351700 -0.650404 -0.683836 0.238462 0.212693 0.203268 0.268390 0.233662 0.231851 0.243802 0.284062 0.214178 0.240677 0.214458 0.191266 0.289407 0.249236 0.245330 0.198879 0.255754 0.370362 0.228408 0.230449 0.217878 0.229268 0.201759 0.227207 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 S O O O C C C C C C C C C C C C C C C 0.132431 -0.189015 -0.249962 0.033334 0.278632 0.010485 -0.046418 -0.080625 -0.152274 0.028205 0.057008 0.018700 0.000180 0.208462 -0.057989 -0.094819 0.102934 0.026331 -0.025602 0.00000 9.89532698e-02 1.07350253e+00 2.86237940e-01 2.31106838e+02 1.23014296e+01 1.82381803e+02 -1.64068895e+01 4.15299613e+00 1.69067700e+02 -5.8366 -0.0011 0.0013 0.0020 6.8761 11.8638 20.5574 24.5004 33.6833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4642 23.9120 33.5595 44.1435 53.2714 57.7438 61.5635 75.2512 90.6190 102.9176 134.0736 158.8954 170.3305 206.1230 210.0936 224.2641 234.6381 239.2629 260.2540 270.4105 283.0309 300.9375 339.6957 369.5495 395.7963 412.2560 429.3906 446.8267 454.6282 490.8081 507.6258 545.4245 561.0429 574.3663 598.0916 621.9152 632.4654 694.5501 731.9656 743.6257 790.2843 852.9298 856.1607 864.5725 880.8522 898.9984 912.4959 948.5466 985.6961 995.4753 999.0104 1027.4578 1047.1108 1051.4566 1055.1705 1066.7287 1078.3179 1080.4014 1093.3643 1120.9007 1130.9939 1149.6983 1162.1784 1170.0261 1210.8728 1221.6215 1238.9318 1244.3758 1254.0044 1267.9047 1270.7147 1276.5747 1279.8533 1282.7145 1295.1547 1299.2931 1314.5140 1316.9982 1338.0820 1347.7646 1355.8386 1388.7047 1389.2746 1396.4045 1426.1389 1437.8025 1443.2848 1459.4269 1461.5117 1468.8377 1469.0949 1470.2275 1475.3911 1477.3688 1482.4470 1484.7636 1537.7498 1557.2137 1622.9318 2944.2982 2947.3630 2953.7747 2965.8393 2972.9926 2976.4742 2982.0154 2984.8311 2989.7739 3001.6656 3011.8729 3021.2038 3041.6225 3053.0404 3055.8935 3061.2837 3071.8001 3073.8391 3079.4046 3079.5217 3086.3632 3093.8923 3099.4771 3517.8326 4.5673 5.0290 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