Gaussian 09 GINC-KIMIK2063 CBGUSER 000284312 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2230999999998 0 1 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27669.inp" -scrdir="/scratch/" chk=000284312.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284312 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 32 16 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 31.9720718 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 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 0 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 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 1 1 2 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 2 3 4 19 7 18 20 7 8 13 21 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 17 34 18 35 18 36 37 38 39 40 41 42 1.6798 1.44 1.4417 1.7352 1.4579 1.3797 1.4472 1.5479 1.5421 1.5144 1.1242 1.5321 1.1172 1.534 1.1097 1.1054 1.5327 1.1081 1.114 1.5329 1.108 1.1085 1.5337 1.1085 1.1079 1.1075 1.1083 1.4078 1.4007 1.39 1.0902 1.3986 1.0902 1.4099 1.0868 1.3992 1.0842 1.1012 1.1044 1.1019 1.0939 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 18 7 7 7 8 8 13 2 2 2 6 6 9 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 1 1 37 37 38 5 5 5 40 40 41 1 1 1 1 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 19 4 19 19 7 20 8 13 21 13 21 21 6 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 107.3455 106.7328 98.2205 119.0617 111.2637 111.8834 118.6113 117.7632 113.014 110.0192 106.1718 110.398 108.3312 108.726 102.2712 108.6588 107.5182 116.5802 111.0355 110.1298 112.5976 108.9518 110.5707 108.6524 110.2514 105.5452 114.8459 108.9734 109.005 110.0035 108.4082 105.1548 113.7251 109.7258 108.973 109.6599 108.9128 105.5127 112.9069 108.8994 109.6922 109.086 110.5239 105.4465 113.5461 109.7237 108.9001 109.7194 109.1097 105.525 119.51 121.2332 119.2566 120.8908 119.6802 119.429 121.0968 119.9383 118.9648 118.625 121.8479 119.527 118.4332 119.8747 121.6911 112.63 125.6724 121.6975 113.3254 112.6151 113.1395 105.56 106.2974 105.2132 110.3628 110.3383 101.8127 111.9258 110.9766 110.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 3 4 19 2 2 2 3 3 3 4 4 4 1 1 1 20 20 18 18 18 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 2 2 2 6 6 6 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 15 15 6 6 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 19 19 19 19 19 19 19 19 19 7 7 7 18 18 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 37 38 39 37 38 39 37 38 39 6 9 22 16 17 40 41 42 2 9 22 2 9 22 2 9 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 5 17 5 17 5 16 5 16 84.2623 -44.4415 -160.3332 -120.5491 -0.8083 118.3459 -8.2493 111.4915 -129.3543 127.642 -112.6172 6.537 158.2864 -77.8813 41.2947 -178.8965 1.2351 61.4774 -62.7415 179.3648 157.0576 38.7026 -88.5056 -79.0391 162.6058 35.3977 38.4399 -79.9151 152.8767 -89.318 150.0715 34.507 146.987 26.3765 -89.188 28.0377 -92.5728 151.8627 113.3836 -66.7977 -121.2066 58.6121 -2.4977 177.321 -76.3289 159.7657 45.5104 38.4927 -85.4128 160.332 166.1452 42.2397 -72.0155 76.4995 -46.7296 -161.7993 -162.7182 74.0526 -41.0171 -47.5022 -170.7313 74.199 -88.6274 150.0485 35.117 34.7301 -86.5941 158.4744 149.2099 27.8858 -87.0457 -57.4473 65.7299 -179.2274 65.8178 -171.005 -55.9623 -179.1819 -56.0047 59.0381 74.5291 -48.6505 -163.8076 -164.2526 72.5679 -42.5893 -48.7556 -171.9352 72.9077 179.775 -0.3218 -0.0473 179.8559 -179.8088 0.3209 0.0104 -179.86 0.1304 -179.8662 -179.773 0.2303 -0.0589 -179.6964 179.8127 0.1752 179.9433 -0.1823 -0.0599 179.8144 -179.9964 0.1463 -0.3658 179.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12547 LenP2D= 39267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00169 0.00329 0.00380 0.00561 0.00636 0.00698 0.00987 0.01361 0.01465 0.01795 0.01867 0.01942 0.02026 0.02034 0.02071 0.02098 0.02106 0.02111 0.02116 0.02150 0.03336 0.03527 0.03858 0.04171 0.04293 0.04626 0.04698 0.04712 0.04823 0.05261 0.05624 0.05672 0.05939 0.06886 0.06968 0.07012 0.07482 0.08040 0.08275 0.08487 0.08609 0.08827 0.08858 0.08949 0.09405 0.09975 0.10330 0.10609 0.10868 0.12476 0.12612 0.13222 0.13627 0.14230 0.15556 0.15859 0.15944 0.15998 0.16004 0.16011 0.16055 0.16080 0.16119 0.16562 0.17589 0.18475 0.18936 0.19183 0.21496 0.22026 0.22630 0.23149 0.24018 0.24494 0.25186 0.25294 0.27027 0.27624 0.27680 0.28604 0.28884 0.29150 0.29970 0.30782 0.31075 0.31651 0.31966 0.32270 0.32372 0.32684 0.32747 0.32778 0.32796 0.32813 0.32857 0.32975 0.33145 0.33275 0.33545 0.33610 0.33777 0.34115 0.34387 0.34629 0.34807 0.34966 0.35209 0.35818 0.36360 0.39300 0.41386 0.41788 0.44937 0.45231 0.45781 0.47349 0.48489 0.52249 0.94026 RFO step: Lambda=-6.39696021D-07. 1 2 3 0.00158978 0.00000203 0.00000000 0.00000132 0.00000042 0.00000042 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 D111 D112 D113 3.55745 3.05379 3.07089 3.58389 2.82461 2.65514 2.76850 2.94636 2.95431 2.88962 2.09440 2.91518 2.09861 2.92873 2.09130 2.09616 2.92519 2.09602 2.09079 2.92415 2.09780 2.09528 2.92731 2.09253 2.09472 2.09861 2.09502 2.68346 2.67735 2.66222 2.07232 2.67007 2.07318 2.67806 2.06834 2.67896 2.06764 2.07687 2.07476 2.07506 2.09308 2.09299 2.07843 1.91551 1.89346 1.67082 2.09665 1.91629 1.92321 1.98750 2.04960 1.96199 1.92256 1.85854 1.97226 1.86565 1.87622 1.80446 1.91669 1.87825 2.05610 1.90329 1.89681 1.98088 1.87797 1.93373 1.88681 1.92507 1.85369 2.03305 1.89213 1.85970 1.89693 1.92183 1.85171 2.02890 1.88474 1.89513 1.90694 1.88779 1.85260 1.97598 1.89144 1.92206 1.88492 1.93370 1.85055 2.02260 1.90294 1.88746 1.88505 1.90521 1.85345 2.10911 2.11997 2.05406 2.12167 2.07943 2.08208 2.12516 2.09092 2.06710 2.09005 2.12181 2.07129 2.08437 2.08523 2.11356 2.01475 2.17738 2.09105 1.85396 1.84295 1.84780 1.96755 1.97795 1.96048 1.94384 1.94309 1.83458 1.91184 1.91484 1.91424 2.03551 -0.28632 -2.26790 -3.14042 -1.04714 1.03505 -1.16130 0.93199 3.01417 1.18599 -3.00391 -0.92172 2.35417 -1.72038 0.34154 3.14030 -0.00327 1.06967 -1.06969 -3.14105 2.81343 0.69635 -1.47508 -1.25339 2.91272 0.74128 0.77598 -1.34110 2.77066 -1.52507 2.67130 0.65190 2.56860 0.48178 -1.53762 0.50813 -1.57869 2.68509 1.95283 -1.17831 -2.11973 1.03232 -0.06544 3.08661 -1.40445 2.73380 0.74738 0.65371 -1.49123 2.80553 2.82835 0.68342 -1.30300 1.26255 -0.88674 -2.88836 -2.93886 1.19504 -0.80658 -0.91907 -3.06836 1.21320 -1.49257 2.70002 0.68300 0.64987 -1.44073 2.82544 2.67128 0.58068 -1.43634 -0.91686 1.21352 -3.06158 1.22083 -2.93198 -0.92389 -3.05299 -0.92262 1.08547 1.20743 -0.93242 -2.94040 -2.98144 1.16190 -0.84608 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0.00117 0.00118 0.00104 0.00111 0.00112 0.00087 0.00101 0.00027 0.00041 -0.00095 -0.00071 -0.00035 -0.00011 0.00003 0.00017 -0.00011 0.00003 0.00011 0.00017 -0.00012 -0.00006 -0.00050 -0.00027 -0.00064 -0.00040 0.00046 0.00020 0.00039 0.00014 3.55745 3.05384 3.07102 3.58478 2.82417 2.65492 2.76822 2.94667 2.95408 2.88974 2.09438 2.91508 2.09864 2.92857 2.09140 2.09606 2.92515 2.09602 2.09088 2.92403 2.09770 2.09533 2.92742 2.09253 2.09464 2.09848 2.09507 2.68344 2.67713 2.66221 2.07226 2.67005 2.07311 2.67806 2.06826 2.67867 2.06756 2.07684 2.07487 2.07508 2.09299 2.09287 2.07842 1.91701 1.89238 1.67010 2.09684 1.91703 1.92239 1.98731 2.04984 1.96193 1.92220 1.85884 1.97239 1.86567 1.87624 1.80407 1.91704 1.87809 2.05626 1.90304 1.89704 1.98091 1.87778 1.93375 1.88668 1.92531 1.85369 2.03306 1.89203 1.85969 1.89701 1.92207 1.85145 2.02890 1.88467 1.89516 1.90706 1.88771 1.85261 1.97570 1.89178 1.92210 1.88492 1.93367 1.85051 2.02248 1.90301 1.88744 1.88496 1.90543 1.85338 2.10892 2.12014 2.05407 2.12166 2.07941 2.08211 2.12517 2.09096 2.06704 2.08997 2.12187 2.07132 2.08438 2.08515 2.11363 2.01466 2.17740 2.09112 1.85387 1.84314 1.84703 1.96754 1.97888 1.96012 1.94391 1.94318 1.83470 1.91173 1.91465 1.91428 2.03437 -0.28803 -2.26815 -3.14130 -1.04797 1.03352 -1.16065 0.93267 3.01417 1.18683 -3.00303 -0.92154 2.35609 -1.71830 0.34399 3.13816 -0.00566 1.07152 -1.06781 -3.13932 2.81430 0.69696 -1.47468 -1.25268 2.91316 0.74152 0.77669 -1.34065 2.77089 -1.52488 2.67176 0.65245 2.56921 0.48267 -1.53664 0.50864 -1.57790 2.68597 1.95070 -1.17981 -2.12213 1.03054 -0.06774 3.08493 -1.40512 2.73309 0.74703 0.65292 -1.49205 2.80507 2.82755 0.68258 -1.30349 1.26252 -0.88687 -2.88847 -2.93920 1.19459 -0.80701 -0.91934 -3.06873 1.21285 -1.49241 2.70012 0.68292 0.64996 -1.44069 2.82530 2.67124 0.58059 -1.43660 -0.91756 1.21267 -3.06248 1.22012 -2.93283 -0.92479 -3.05367 -0.92344 1.08460 1.20828 -0.93150 -2.93948 -2.98033 1.16307 -0.84491 -0.96076 -3.10054 1.17466 -3.13119 0.00621 -0.00026 3.13713 3.13405 -0.00262 0.00320 -3.13347 -0.00147 -3.13513 -3.13886 0.01067 -0.00435 -3.13800 3.13238 -0.00127 3.13981 0.00033 -0.00948 3.13422 -3.13676 0.00251 -0.00324 3.13603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000033 0.006452 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.020963e-06 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 1 1 2 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 2 3 4 19 7 18 20 7 8 13 21 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 17 34 18 35 18 36 37 38 39 40 41 42 1.8825 1.616 1.625 1.8965 1.4947 1.405 1.465 1.5591 1.5634 1.5291 1.1083 1.5426 1.1105 1.5498 1.1067 1.1092 1.5479 1.1092 1.1064 1.5474 1.1101 1.1088 1.5491 1.1073 1.1085 1.1105 1.1086 1.42 1.4168 1.4088 1.0966 1.4129 1.0971 1.4172 1.0945 1.4176 1.0941 1.099 1.0979 1.0981 1.1076 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 18 7 7 7 8 8 13 2 2 2 6 6 9 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 1 1 1 37 37 38 5 5 5 40 40 41 1 1 1 1 1 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 19 4 19 19 7 20 8 13 21 13 21 21 6 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 109.7507 108.4873 95.7307 120.1294 109.7954 110.1917 113.8755 117.4332 112.414 110.1545 106.4864 113.002 106.8941 107.4997 103.3878 109.8181 107.6158 117.8056 109.0505 108.6794 113.4963 107.6 110.7947 108.1062 110.2982 106.2084 116.485 108.411 106.5531 108.6861 110.1125 106.0953 116.2475 107.9875 108.5828 109.2595 108.1622 106.1462 113.2154 108.3713 110.1258 107.9982 110.7931 106.0284 115.8866 109.0305 108.1434 108.0053 109.1603 106.1947 120.8433 121.4654 117.6888 121.5627 119.1427 119.2942 121.7627 119.8008 118.4359 119.7513 121.5709 118.6763 119.4259 119.4746 121.0979 115.4369 124.7549 119.8082 106.2238 105.5931 105.871 112.7323 113.328 112.3275 111.3741 111.331 105.1135 109.5405 109.7125 109.678 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 D111 D112 3 4 19 2 2 2 3 3 3 4 4 4 1 1 1 20 20 18 18 18 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 2 2 2 6 6 6 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 15 15 6 6 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 19 19 19 19 19 19 19 19 19 7 7 7 18 18 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 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 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 7 37 38 39 37 38 39 37 38 39 6 9 22 16 17 40 41 42 2 9 22 2 9 22 2 9 22 10 23 24 10 23 24 10 23 24 14 15 14 15 14 15 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 5 17 5 17 5 16 5 116.6264 -16.405 -129.941 -179.933 -59.9967 59.3039 -66.5374 53.3988 172.6994 67.9523 -172.1115 -52.8109 134.8839 -98.5704 19.5687 179.9262 -0.1874 61.2877 -61.2889 -179.9688 161.1979 39.8981 -84.5157 -71.8139 166.8863 42.4725 44.4606 -76.8392 158.747 -87.3798 153.0543 37.3511 147.1697 27.6039 -88.0994 29.1135 -90.4524 153.8444 111.8888 -67.512 -121.4516 59.1476 -3.7496 176.8496 -80.4692 156.635 42.8216 37.4545 -85.4412 160.7453 162.0528 39.157 -74.6565 72.339 -50.8063 -165.4907 -168.3843 68.4705 -46.2139 -52.659 -175.8042 69.5114 -85.5178 154.6997 39.1328 37.2349 -82.5476 161.8855 153.0533 33.2708 -82.2961 -52.5322 69.5294 -175.4155 69.9482 -167.9902 -52.9351 -174.9237 -52.8621 62.1931 69.1806 -53.4235 -168.4727 -170.8237 66.5722 -48.4769 -55.1074 -177.7116 67.2393 -179.4535 0.2982 -0.0307 179.7211 179.6221 -0.1092 0.203 -179.5282 -0.0857 -179.6392 -179.8371 0.6094 -0.2557 -179.8043 179.4791 -0.0695 179.9267 0.0342 -0.5069 179.6006 -179.7495 0.1324 -0.2084 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2230999999998 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.679776 0.000000 1.440029 2.517470 0.000000 1.441745 2.508942 2.483808 0.000000 7.139477 6.466759 8.542544 6.612437 0.000000 3.914305 2.341136 4.681477 4.204920 5.674908 0.000000 2.700504 1.457938 3.325120 2.970197 6.394171 1.547914 0.000000 5.232763 3.717973 5.793218 5.428178 6.401214 1.542102 2.576931 0.000000 3.310435 2.429411 3.264079 3.750868 7.883209 2.620214 1.532065 2.983507 0.000000 5.871896 4.319842 6.140153 6.357125 7.735507 2.559139 3.387784 1.533994 3.229824 0.000000 4.273027 3.149173 4.035330 5.036805 8.651718 3.011029 2.582600 3.075260 1.532724 2.565228 0.000000 5.602717 4.290383 5.515523 6.191435 8.826247 3.254130 3.395055 2.568119 2.555648 1.532924 1.533672 0.000000 4.306265 2.988266 5.407344 4.267125 4.161991 1.514400 2.508868 2.509863 3.898144 3.803175 4.506551 4.711796 0.000000 4.735319 3.490424 5.936082 4.857778 3.607373 2.524997 3.539198 3.600291 4.956671 4.638355 5.368652 5.646527 1.407796 0.000000 4.877957 3.871678 6.018737 4.414173 3.709597 2.540671 3.138985 3.072218 4.448871 4.574210 5.333004 5.433352 1.400665 2.423040 0.000000 5.607609 4.623599 6.930607 5.497606 2.321293 3.811314 4.711726 4.758676 6.191940 5.900642 6.723044 6.972249 2.433819 1.390046 2.806135 0.000000 5.735619 4.928179 7.008565 5.109564 2.472423 3.830251 4.423324 4.376406 5.796634 5.858157 6.702773 6.807296 2.437534 2.811216 1.398617 2.453334 0.000000 6.042044 5.221597 7.400399 5.594244 1.379686 4.302736 5.052794 5.055371 6.528811 6.404915 7.281719 7.456941 2.788428 2.407892 2.403645 1.409922 1.399221 0.000000 1.735218 2.581890 2.626229 2.637140 7.010265 4.738521 3.952646 6.224888 4.772598 6.821406 5.439285 6.749496 4.842701 4.759313 5.587385 5.434778 6.185607 6.100277 0.000000 7.934013 7.395870 9.324884 7.180506 1.447238 6.575553 7.167690 7.154537 8.602204 8.582642 9.511099 9.634038 5.082567 4.823643 4.269350 3.661575 2.873517 2.420385 7.963132 0.000000 4.022473 2.344895 4.695823 4.645601 6.091299 1.124215 2.151568 2.175416 3.001654 2.579231 2.922152 3.271923 2.156484 2.574255 3.447288 3.963419 4.593660 4.775179 4.550647 7.159460 0.000000 2.775176 2.086665 3.568869 2.466623 6.019455 2.210321 1.117162 3.088104 2.184797 4.179428 3.524777 4.227613 2.604007 3.755390 2.723812 4.690177 3.910278 4.732450 4.140697 6.608068 3.061686 0.000000 6.039423 4.507672 6.744634 6.133978 5.891370 2.172773 3.465738 1.109663 4.069562 2.161786 4.146557 3.488686 2.520609 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0.000000 6.947365 5.402398 7.209894 7.355093 8.209840 3.485153 4.391940 2.165085 4.182780 1.108494 3.507052 2.163367 4.533509 5.354045 5.140107 6.514074 6.345326 6.930243 7.911804 8.985151 3.572556 5.070656 2.366524 2.601360 4.089126 5.247128 1.764466 0.000000 4.656251 3.844027 4.065755 5.504902 9.692030 4.093819 3.462380 4.144244 2.163018 3.492652 1.108493 2.166265 5.571010 6.406906 6.365505 7.759954 7.733825 8.327443 5.843865 10.539743 3.955742 4.317563 5.215027 4.217390 2.685334 2.300216 3.760328 4.306572 0.000000 4.049444 2.784848 3.926074 5.027747 8.362084 2.866032 2.673926 3.277586 2.172806 2.748169 1.107897 2.184267 4.299921 4.895780 5.356376 6.275962 6.654102 7.024517 4.900253 9.354125 2.382380 3.761786 4.245026 3.770797 3.068358 2.681296 2.608222 3.778294 1.763624 0.000000 6.003059 4.841329 5.868884 6.393516 9.165572 3.771238 3.728990 2.868015 2.721239 2.173093 2.173694 1.107504 5.135106 6.242582 5.597567 7.500836 6.975092 7.800085 7.334344 9.830353 4.065076 4.330313 3.750870 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2.498006 4.693610 5.601388 5.669102 7.069537 6.682833 7.497792 7.779588 3.429044 2.169698 3.892629 1.086782 3.427735 2.163168 5.771399 3.944311 4.649445 5.655163 5.288046 6.347954 7.591575 7.663423 6.318948 7.286332 8.510248 6.933438 8.391099 8.541269 2.499307 4.982767 0.000000 6.407801 5.752985 7.652762 5.585820 2.780434 4.694229 5.139658 5.069500 6.417612 6.587980 7.432293 7.484864 3.415268 3.895346 2.154573 3.441713 1.084181 2.174203 6.959293 2.598033 5.554775 4.459059 4.684433 4.954525 6.310884 7.037821 6.943901 6.991776 8.433529 7.498502 7.515285 8.522681 4.985519 2.466633 4.328636 0.000000 2.395148 3.363076 2.718883 3.435295 8.049982 5.603200 4.762157 7.046576 5.341888 7.475521 5.853329 7.255998 5.852321 5.735068 6.654935 6.437989 7.283312 7.168951 1.101177 9.023203 5.296447 5.041861 7.764473 7.401917 6.305851 4.845290 7.222851 8.580591 6.080894 5.267205 7.875667 7.847484 5.412312 7.045030 6.694928 8.059579 0.000000 2.388423 2.484800 3.322156 3.339698 6.562689 4.331874 3.896720 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5.392421 7.808472 7.858680 3.930907 5.848560 4.755001 6.424506 1.829170 0.000000 2.437529 2.879483 3.760778 3.016504 4.476552 4.047417 3.800887 5.545345 5.182029 6.606733 6.095522 7.006602 3.310964 3.023904 3.708240 3.206508 3.869674 3.633732 1.098075 5.412736 4.203187 3.698498 5.845524 5.883039 5.856161 5.211670 6.512356 7.569957 6.876104 5.692577 7.530240 7.867930 3.339762 4.402409 3.644435 4.636132 1.835602 1.824062 0.000000 6.768410 7.101603 8.278045 5.991922 2.134453 6.652349 7.006369 7.364591 8.445098 8.866291 9.533793 9.792308 5.209536 5.125608 4.226315 4.096037 2.876216 2.777314 6.030197 1.107612 7.310543 6.341814 7.001371 7.359263 8.524545 8.827204 9.030422 9.363443 10.499597 9.475521 9.983538 10.792363 6.126532 4.734530 4.525992 2.378578 6.062964 6.875621 5.098232 0.000000 7.753223 7.674400 9.343139 7.031384 2.133884 6.656807 7.353804 7.061912 8.756062 8.515863 9.669623 9.649544 5.210518 5.124809 4.229543 4.094581 2.878101 2.776643 7.110907 1.107565 7.298508 6.801994 6.451974 7.112530 8.757603 9.336451 8.658421 8.828786 10.706961 9.629577 9.836040 10.591415 6.126143 4.741935 4.520755 2.386283 7.364894 7.841270 6.069002 1.809457 0.000000 8.124899 8.278484 9.631471 7.565036 2.048470 7.659023 8.264324 8.329877 9.753922 9.753700 10.681810 10.843814 6.139596 5.719934 5.369606 4.434265 3.963918 3.329648 7.113483 1.099858 8.160744 7.752274 7.792533 8.486859 9.904179 10.215205 9.768611 10.184547 11.702432 10.506820 11.135154 11.770082 6.601543 6.043638 4.493494 3.682454 7.179891 7.795762 6.129332 1.805076 1.804656 0.000000 0.3703100 0.2154931 0.1533013 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= 243 243 243 243 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12538 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.59D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 242 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1281.59080007122 -1281.68360459779 -0.092804526574 -1282.11281986926 -0.429215271465 -1282.03616171773 0.076658151530 -1282.25484719123 -0.218685473505 -1282.26777845684 -0.012931265610 -1282.27002864767 -0.002250190826 -1282.27050119630 -0.000472548631 -1282.27052117141 -0.000019975115 -1282.27052320816 -0.000002036742 -1282.27113965908 -0.000616450921 -1282.27114280548 -0.000003146407 -1282.27114122092 0.000001584568 -1282.27114315803 -0.000001937116 -1282.27114320182 -0.000000043784 -1282.27114320631 -0.000000004497 -1282.27114320658 -0.000000000268 -1282.27114320655 0.000000000027 -1282.27114320659 -0.000000000038 -1282.27114321 19 1.278929881190e+03 -6.658785404321e+03 2.272847531503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.73936605e-01 -1.11513652e-01 6.24188892e-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 16 8 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 0.041154402 -0.003863451 0.102483164 0.019069240 -0.030230765 0.048946854 -0.191467668 -0.018499646 -0.033432504 0.117351042 0.042445498 -0.148150792 0.008296534 0.005728736 0.005482009 0.000386909 0.002514640 0.003101417 0.002056133 -0.007245791 -0.011967862 0.004772840 -0.006825215 0.001848506 -0.007340688 0.002762009 -0.010883310 0.000752723 -0.010893365 -0.001063167 -0.008749865 -0.000193307 0.000796283 -0.005975833 -0.006985961 0.005747835 -0.010739660 0.000083087 0.006352884 -0.003528150 -0.000325068 0.004190840 -0.002884977 -0.002278165 -0.004426234 -0.000590444 -0.000823915 -0.001022734 0.002325316 -0.000237794 -0.004117895 0.000190836 0.003822092 0.012933495 0.014535704 0.049368975 0.066965471 0.004686471 0.005737818 0.011119132 0.004660798 -0.000794763 -0.009612409 -0.001147744 -0.004225648 0.003428768 -0.001804822 0.002258370 0.000515473 -0.000128375 -0.001245249 -0.002090577 0.000399337 -0.001241336 0.000624946 0.006192876 -0.000889492 0.000647079 0.000536070 0.001515667 0.000448869 -0.000281673 -0.000801232 -0.000659042 0.001110515 -0.000380832 -0.000630807 -0.000685173 -0.000299385 0.000492409 0.000368415 0.000815581 -0.001614766 0.000130375 -0.000636315 0.001096963 -0.003253787 -0.000613799 0.002753341 -0.001418255 -0.001998729 -0.003904572 0.003090760 0.002409284 0.002905194 0.004313491 0.000341120 -0.005181008 -0.004491817 -0.005049698 -0.007565545 -0.001147109 -0.006174356 -0.006430334 0.000237198 -0.004623063 -0.008909304 -0.000404569 0.003162959 -0.008730674 0.004117000 -0.006113427 -0.006073311 0.005305623 0.000523929 -0.006414085 0.191467668 0.028316923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1282.35988868872 -1282.36009908399 -0.000210395270 -1282.36009512878 0.000003955209 -1282.36010025272 -0.000005123939 -1282.36058122927 -0.000480976553 -1282.36058031016 0.000000919108 -1282.36057936488 0.000000945279 -1282.36058296315 -0.000003598269 -1282.36058418127 -0.000001218118 -1282.36058418501 -0.000000003736 -1282.36058418512 -0.000000000116 -1282.36058418548 -0.000000000356 -1282.36058418547 0.000000000009 -1282.36058418551 -0.000000000044 -1282.36058419 14 1.276902794990e+03 -6.588891060738e+03 2.239428866565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.307000 -18.795552 -18.794427 -18.780396 -18.777425 -9.967607 -9.956259 -9.954625 -9.954264 -9.913102 -9.911169 -9.910718 -9.909718 -9.909105 -9.906910 -9.898012 -9.893703 -9.892883 -9.890763 -9.889346 -7.897939 -5.917796 -5.916332 -5.915004 -0.992034 -0.970564 -0.911674 -0.892395 -0.783392 -0.749117 -0.723846 -0.708818 -0.684052 -0.682407 -0.670641 -0.633287 -0.602007 -0.588139 -0.569481 -0.558211 -0.530158 -0.508066 -0.492756 -0.480945 -0.470620 -0.443973 -0.441120 -0.434450 -0.428625 -0.417737 -0.415511 -0.411056 -0.405249 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74109 1.22731 0.97814 1.00523 1.16981 0.52546 1.79659 1.79670 1.79632 0.20839 0.21020 0.20907 0.70251 0.68049 0.69113 0.31243 0.51934 0.37844 1.13270 0.85902 0.96444 0.96912 1.31953 0.91582 1.06781 0.50124 0.28793 0.40551 1.13289 0.85887 0.98358 1.01674 0.88297 1.13038 1.24063 0.31236 0.45402 0.49572 1.13288 0.85889 0.98115 1.02186 1.13464 1.18322 0.93712 0.45365 0.48818 0.33972 1.13233 0.85936 0.94526 0.90169 1.05344 1.23776 1.13731 0.24784 0.42267 0.32947 1.17431 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0.79739 0.95201 0.00888 0.14068 -0.07776 1.17431 0.81421 0.73957 0.80088 0.90553 0.91799 0.86457 0.17513 0.19000 0.15236 1.17435 0.81432 0.74829 0.68731 0.86625 0.96189 0.80666 0.16172 0.19901 0.11837 0.51438 0.27171 0.51096 0.19725 0.51322 0.27076 0.51366 0.29282 0.51246 0.29925 0.51078 0.25800 0.51394 0.29003 0.51451 0.28343 0.51493 0.28842 0.51248 0.28250 0.51410 0.29429 0.51496 0.28260 0.51624 0.24461 0.51598 0.25913 0.51169 0.23690 0.51551 0.24500 0.50110 0.21835 0.50020 0.21611 0.49787 0.19470 0.51168 0.26641 0.51173 0.26658 0.51302 0.24156 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 S O 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 1.051356 -0.423131 -0.508153 -0.531299 -0.267117 -0.227221 -0.121011 -0.423781 -0.385095 -0.416624 -0.370087 -0.398277 0.498463 -0.452195 -0.358961 -0.369043 -0.379121 0.309818 -0.734553 -0.538176 0.213918 0.291786 0.216012 0.193523 0.188292 0.231218 0.196029 0.202064 0.196659 0.205015 0.191616 0.202437 0.239156 0.224892 0.251403 0.239494 0.280554 0.283684 0.307431 0.221914 0.221691 0.245421 0.00000 1.46048306e+00 -5.61208863e-01 3.86655806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7122 -1.4265 0.9828 4.0964 -132.4544 -121.7209 -128.6906 16.0237 -12.5123 8.0203 -4.8324 5.9011 -1.0687 16.0237 -12.5123 8.0203 214.0659 -27.1216 46.4754 49.9464 -41.6854 -26.5694 36.8192 -28.6564 26.4707 -27.7455 -4989.9677 -3408.4171 -766.8441 -124.0005 -448.5765 -446.5620 113.8832 -254.5997 120.8899 -1544.2837 -1011.1362 -746.7640 2.1218 -150.5719 -151.3136 0 -1282.3605842 3.781E-9 6.466E-5 -3.5927869,4.3873119,-0.7945249,11.913241,-9.3025531,5.9628886 C01 [X(C15H22O4S1)] 1.4604831 -0.5612089 0.3866558 @ -0.000414929 0.000020966 0.000158381 0.000185792 -0.000077857 -0.000120056 0.000018046 0.000036872 -0.000076187 0.000146871 -0.000065398 -0.000096835 -0.000105701 0.000002234 -0.000128149 -0.000012896 -0.000044436 0.000080874 -0.000126625 0.000062109 -0.000001480 -0.000092272 0.000003209 -0.000027893 0.000044008 -0.000028998 0.000053714 -0.000009955 0.000060304 0.000027658 0.000011056 0.000059525 0.000029885 0.000046834 -0.000011784 -0.000041679 0.000095701 0.000018655 -0.000105951 -0.000018827 0.000015826 0.000004942 -0.000046718 -0.000024813 0.000068423 0.000004452 0.000007825 0.000030894 0.000030189 0.000064456 0.000080139 0.000059452 -0.000037205 -0.000066700 0.000197765 0.000102710 -0.000049074 0.000000522 -0.000056183 0.000078936 0.000026932 -0.000004839 -0.000014173 0.000019739 0.000023761 0.000027716 0.000022221 -0.000008689 0.000017415 0.000017481 0.000004523 0.000033164 -0.000017751 0.000027059 -0.000010122 -0.000006935 0.000017783 -0.000034907 0.000009140 -0.000004197 -0.000026435 -0.000006893 -0.000023977 0.000017613 -0.000016055 -0.000003622 0.000030886 -0.000004322 -0.000013655 -0.000027332 -0.000012304 0.000016115 0.000053783 -0.000011722 -0.000040655 0.000003528 0.000012351 -0.000006665 -0.000014136 0.000011720 0.000005511 0.000016599 0.000004458 -0.000014846 -0.000025755 -0.000019424 -0.000016966 0.000013501 -0.000042723 0.000002709 0.000008529 0.000012156 -0.000009912 0.000041555 -0.000035905 -0.000078753 0.000016209 0.000028690 -0.000011397 0.000014370 -0.000018693 0.000031542 -0.000007339 0.000015075 0.000001155 -0.000034511 276.2230999999998 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000284312 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2230999999998 0 1 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26266.inp" -scrdir="/scratch/" chk=000284312-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284312 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 32 16 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 31.9720718 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 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 0 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 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| 0.000609 0.000138 0.114279 0.022036 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.318292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.1988421912 252 580 252 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 276.2230999999998 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.882519 0.000000 1.615998 2.865552 0.000000 1.625047 2.850396 2.808659 0.000000 6.553803 6.447594 8.090733 6.236024 0.000000 3.975076 2.396736 5.196462 4.182428 5.785718 0.000000 2.838288 1.494721 3.904803 3.036240 6.494514 1.559149 0.000000 5.339443 3.799822 6.483508 5.298027 6.578576 1.563356 2.594966 0.000000 3.679779 2.485450 4.220176 3.901231 8.012406 2.656056 1.542646 3.031427 0.000000 6.176123 4.444251 7.055544 6.385638 7.936462 2.603457 3.408097 1.549816 3.254268 0.000000 4.813918 3.279930 5.169552 5.327459 8.823768 3.090488 2.627879 3.159183 1.547945 2.624319 0.000000 6.036866 4.406227 6.602091 6.326488 9.021861 3.307466 3.424721 2.630122 2.585760 1.547393 1.549064 0.000000 4.066483 2.964323 5.547535 4.073178 4.257231 1.529121 2.532206 2.578872 3.950871 3.883937 4.594647 4.796962 0.000000 4.483058 3.465258 5.909586 4.804255 3.688725 2.565381 3.573207 3.689711 5.004099 4.746327 5.452999 5.730513 1.420024 0.000000 4.455250 3.831976 6.031388 3.929643 3.764662 2.570451 3.181598 3.168517 4.543050 4.682882 5.461818 5.573630 1.416795 2.427652 0.000000 5.188335 4.579429 6.670925 5.334084 2.385996 3.868857 4.759871 4.876129 6.257306 6.038000 6.826511 7.086917 2.468889 1.408787 2.816289 0.000000 5.170045 4.871454 6.785965 4.559696 2.500961 3.877135 4.476149 4.494383 5.896771 5.991225 6.838582 6.963558 2.472098 2.820973 1.412942 2.452641 0.000000 5.500913 5.183777 7.078561 5.226258 1.405038 4.384473 5.130674 5.205816 6.638448 6.572204 7.428719 7.623501 2.855395 2.444278 2.444237 1.417167 1.417643 0.000000 1.896513 2.802433 2.878203 2.892243 5.539260 4.551737 3.988294 6.082032 5.161946 7.003513 6.073520 7.180104 4.122946 3.934221 4.592666 4.260608 4.886153 4.729424 0.000000 7.271514 7.359995 8.820066 6.649304 1.465024 6.661500 7.249229 7.301063 8.718440 8.753646 9.669511 9.815881 5.159457 4.896068 4.303258 3.726365 2.891328 2.452980 6.427854 0.000000 4.241994 2.442390 5.287774 4.818953 6.186276 1.108309 2.154083 2.163211 3.009331 2.603407 2.975827 3.279749 2.141444 2.596559 3.449434 4.004012 4.613212 4.831626 4.617194 7.232143 0.000000 2.715215 2.114756 3.955986 2.307516 6.148484 2.189649 1.110538 3.039676 2.170349 4.134703 3.535648 4.209486 2.633387 3.817009 2.758767 4.773542 3.975610 4.839781 3.952972 6.711106 3.051414 0.000000 6.046166 4.562986 7.315581 5.932505 6.094732 2.171419 3.480437 1.106668 4.116266 2.166264 4.216109 3.541031 2.586489 3.525722 3.029716 4.533680 4.158288 4.796498 6.536508 6.797289 2.680238 3.788516 0.000000 5.412272 4.126255 6.542044 5.078143 6.887537 2.214903 2.699533 1.109238 2.922931 2.196608 3.378578 2.848825 3.079949 4.388807 3.231002 5.459109 4.574442 5.536969 6.384438 7.415104 3.060888 2.810475 1.772124 0.000000 4.366931 3.400087 4.971486 4.191976 8.280317 3.105564 2.165828 3.027771 1.109165 3.335920 2.174057 2.658705 4.311110 5.544052 4.615073 6.726851 5.981577 6.914815 5.920875 8.832397 3.701971 2.356615 4.078831 2.530761 0.000000 3.278745 2.550665 3.447322 3.617683 8.516707 3.531491 2.139256 4.111361 1.106400 4.322843 2.190455 3.491374 4.670742 5.627606 5.210986 6.818086 6.480674 7.190574 4.968686 9.202522 3.806536 2.557507 5.178908 3.959730 1.770538 0.000000 6.319747 4.476347 7.171109 6.758868 7.862784 2.754449 3.760191 2.167226 3.791634 1.110110 2.957426 2.181737 3.930659 4.474153 4.972221 5.788207 6.188397 6.534682 6.911141 8.828167 2.315312 4.632160 2.531461 3.094331 4.138107 4.783352 0.000000 7.208643 5.518368 8.118287 7.292813 8.453183 3.529952 4.398140 2.174059 4.185565 1.108775 3.546616 2.166429 4.632071 5.497379 5.260525 6.694982 6.502685 7.134880 8.030183 9.190164 3.609930 4.997592 2.393833 2.579963 4.051838 5.258175 1.773783 0.000000 5.315428 3.999277 5.356365 5.874993 9.859008 4.173967 3.509444 4.210479 2.168581 3.539798 1.107317 2.164663 5.658431 6.500341 6.483017 7.868209 7.858810 8.470155 6.711277 10.687583 4.034351 4.323796 5.271313 4.307945 2.644759 2.354695 3.867580 4.323898 0.000000 4.651927 2.958775 4.983840 5.456204 8.566621 3.003051 2.758737 3.413654 2.192180 2.866373 1.108478 2.201691 4.428995 5.020039 5.516139 6.414125 6.818177 7.201246 5.645301 9.547165 2.512373 3.826561 4.359615 3.925599 3.079909 2.684757 2.774295 3.886169 1.769943 0.000000 6.393138 4.956184 6.952238 6.438779 9.420389 3.849893 3.775914 2.957565 2.758845 2.179080 2.167119 1.110539 5.265945 6.370167 5.795807 7.666469 7.195526 8.027150 7.706519 10.073426 4.088956 4.324553 3.852199 2.751985 2.378561 3.608720 3.087297 2.441755 2.516547 3.098645 0.000000 6.907880 5.229670 7.335964 7.330097 9.907782 4.230665 4.419816 3.550733 3.522227 2.166080 2.180825 1.108638 5.709358 6.505609 6.578214 7.881527 7.946112 8.521133 7.998151 10.763428 3.989263 5.272275 4.324192 3.870788 3.662230 4.290625 2.445280 2.488771 2.414317 2.578857 1.774580 0.000000 4.670938 3.429677 5.907331 5.317312 4.553078 2.760962 3.777567 3.924187 5.059947 4.657234 5.241059 5.578655 2.176176 1.096622 3.423320 2.167738 3.917580 3.434674 4.060723 5.857092 2.326894 4.291155 3.857924 4.792350 5.755942 5.656473 4.154973 5.468180 6.247672 4.611904 6.372080 6.213350 0.000000 4.626905 4.075482 6.127563 3.826680 4.655730 2.782594 3.101499 3.017675 4.224728 4.555463 5.270904 5.301604 2.180795 3.428647 1.097082 3.913229 2.162463 3.429885 5.150216 4.946975 3.835760 2.456986 3.025847 2.700980 4.047263 4.902712 5.079624 5.048795 6.228466 5.544899 5.317513 6.362600 4.339308 0.000000 5.837579 5.277164 7.219880 6.153473 2.564519 4.754549 5.651418 5.787638 7.127995 6.822161 7.591119 7.884057 3.466468 2.190259 3.910649 1.094518 3.435792 2.166788 4.625333 4.026105 4.696919 5.749592 5.414984 6.456925 7.680909 7.647162 6.432005 7.477612 8.612853 7.058558 8.546139 8.600548 2.518530 5.007490 0.000000 5.783731 5.694568 7.380542 4.903277 2.792222 4.741285 5.194125 5.186144 6.527192 6.722240 7.577597 7.655716 3.453642 3.914952 2.171383 3.451848 1.094146 2.192982 5.600294 2.588610 5.576893 4.517707 4.832851 5.067834 6.462931 7.074079 7.037428 7.146021 8.563330 7.669811 7.754538 8.674474 5.011566 2.473736 4.347514 0.000000 2.443221 3.780861 3.116892 3.142256 5.844597 5.558541 4.899917 7.057735 6.014373 8.034894 7.023092 8.169413 5.040552 4.851645 5.303884 4.956651 5.409209 5.238027 1.099035 6.585170 5.695406 4.703981 7.499386 7.272086 6.706248 5.704763 7.987231 9.051200 7.596941 6.648265 8.633244 9.008734 5.057621 5.811068 5.248947 5.976568 0.000000 2.433434 2.882430 3.002411 3.770442 6.114165 4.741750 4.276412 6.301117 5.330811 7.024385 5.994381 7.157440 4.488024 4.103214 5.227085 4.554652 5.602855 5.296499 1.097917 7.155462 4.546608 4.507912 6.779442 6.747459 6.228561 5.125481 6.782299 8.086136 6.582620 5.392421 7.808472 7.858681 3.930907 5.848560 4.755001 6.424506 1.829170 0.000000 2.437529 2.879483 3.760778 3.016504 4.476552 4.047418 3.800887 5.545346 5.182030 6.606734 6.095523 7.006602 3.310964 3.023904 3.708241 3.206508 3.869674 3.633732 1.098074 5.412736 4.203187 3.698498 5.845524 5.883040 5.856162 5.211671 6.512356 7.569958 6.876104 5.692577 7.530241 7.867931 3.339761 4.402409 3.644435 4.636132 1.835602 1.824062 0.000000 6.768409 7.101603 8.278045 5.991922 2.134453 6.652348 7.006368 7.364591 8.445098 8.866291 9.533793 9.792307 5.209536 5.125608 4.226315 4.096038 2.876216 2.777314 6.030197 1.107612 7.310543 6.341814 7.001370 7.359263 8.524545 8.827204 9.030422 9.363443 10.499597 9.475521 9.983538 10.792364 6.126531 4.734530 4.525992 2.378578 6.062964 6.875622 5.098232 0.000000 7.753222 7.674399 9.343139 7.031383 2.133884 6.656807 7.353804 7.061912 8.756061 8.515863 9.669622 9.649543 5.210518 5.124808 4.229543 4.094581 2.878101 2.776643 7.110906 1.107564 7.298508 6.801993 6.451973 7.112530 8.757603 9.336451 8.658420 8.828786 10.706961 9.629577 9.836040 10.591416 6.126143 4.741934 4.520755 2.386283 7.364894 7.841269 6.069001 1.809456 0.000000 8.124898 8.278484 9.631471 7.565036 2.048471 7.659023 8.264324 8.329877 9.753922 9.753700 10.681810 10.843814 6.139597 5.719934 5.369606 4.434266 3.963919 3.329649 7.113483 1.099859 8.160745 7.752274 7.792533 8.486859 9.904179 10.215205 9.768611 10.184548 11.702433 10.506821 11.135155 11.770083 6.601543 6.043638 4.493495 3.682455 7.179891 7.795763 6.129332 1.805076 1.804656 0.000000 C15H22O4S 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 0 276.2230999999998 AuxInfo=1/0/N:20,19,12,10,11,8,9,14,15,16,17,13,18,6,7,3,4,5,2,1/E:(8,9)(10,11)(16,17)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:42SOO1O1OCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s2s6;s6;s7;s8;s9;s10s11;s6;s13;s13;s14;s15;s5s16s17;s1;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3703100 0.2154931 0.1533013 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= 14196 NPrTT= 70610 LenC2= 12538 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.59D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1281.65015152266 -1281.51786253612 0.132288986538 -1281.49703790337 0.020824632754 -1281.44414335939 0.052894543980 -1282.28271584908 -0.838572489696 -1282.11185757323 0.170858275850 -1282.34237537197 -0.230517798737 -1282.35757245542 -0.015197083452 -1282.35985646205 -0.002284006628 -1282.36041045633 -0.000553994280 -1282.36045938206 -0.000048925729 -1282.36046937616 -0.000009994097 -1282.36047761123 -0.000008235074 -1282.36047543483 0.000002176397 -1282.36047806536 -0.000002630527 -1282.36047853160 -0.000000466237 -1282.36047881363 -0.000000282033 -1282.36047882565 -0.000000012017 -1282.36047883058 -0.000000004933 -1282.36047883085 -0.000000000270 -1282.36047883089 -0.000000000045 -1282.36047883092 -0.000000000022 -1282.36047883 22 1.276903315781e+03 -6.588891557253e+03 2.239428920449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228722. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.97D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.34D+02 3.27D+00. 126 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.98D-01 1.29D-01. 126 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.14D-04 1.84D-03. 76 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.64D-08 2.47D-05. 7 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.75D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.33D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 9.34D-15 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.116 10.517 188.689 -2.506 6.122 166.595 421.375 -1.541 332.659 -23.356 11.050 392.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4138.700S 2018-03-30T03:02:59.000+02:00 -88.30701 -18.79555 -18.79443 -18.78039 -18.77743 -9.96760 -9.95626 -9.95463 -9.95426 -9.91311 -9.91115 -9.91070 -9.90970 -9.90909 -9.90691 -9.89802 -9.89369 -9.89289 -9.89075 -9.88935 -7.89794 -5.91780 -5.91634 -5.91501 -0.99204 -0.97056 -0.91168 -0.89240 -0.78338 -0.74912 -0.72385 -0.70882 -0.68405 -0.68240 -0.67064 -0.63328 -0.60201 -0.58814 -0.56949 -0.55820 -0.53015 -0.50807 -0.49276 -0.48094 -0.47063 -0.44397 -0.44112 -0.43445 -0.42862 -0.41774 -0.41551 -0.41106 -0.40524 -0.39582 -0.39042 -0.38408 -0.37983 -0.37797 -0.36786 -0.36017 -0.34533 -0.34221 -0.33369 -0.33027 -0.31572 -0.31143 -0.30343 -0.28625 -0.28057 -0.27879 -0.27698 -0.27112 -0.26903 -0.26357 -0.25605 -0.25055 -0.24786 -0.23548 -0.22996 -0.19332 -0.11652 -0.05586 -0.04351 -0.02901 -0.01254 0.01673 0.03994 0.06860 0.07644 0.08280 0.08803 0.09187 0.09632 0.09890 0.10532 0.11709 0.12202 0.12832 0.13477 0.13581 0.13981 0.14325 0.14706 0.15209 0.15613 0.16329 0.16471 0.16659 0.16856 0.17410 0.18025 0.18930 0.19406 0.20433 0.20833 0.21051 0.21139 0.21537 0.22146 0.22797 0.23441 0.23992 0.24550 0.26004 0.26917 0.27731 0.28741 0.29077 0.29398 0.29596 0.30458 0.31685 0.32083 0.32342 0.33691 0.34013 0.34726 0.36246 0.36927 0.37359 0.37739 0.38004 0.38500 0.40092 0.40608 0.41488 0.42087 0.42472 0.42748 0.43349 0.43869 0.44189 0.45836 0.47199 0.47471 0.47921 0.49159 0.49779 0.51058 0.51967 0.53421 0.54768 0.55077 0.57343 0.59244 0.59682 0.61156 0.61393 0.62281 0.62862 0.63871 0.65187 0.66376 0.68811 0.71124 0.71791 0.73667 0.75752 0.76326 0.77229 0.78440 0.79408 0.80530 0.80657 0.84877 0.85714 0.86891 0.88141 0.90983 0.93444 0.94193 0.94838 0.95494 0.97566 0.97821 1.00067 1.01355 1.04121 1.04293 1.04757 1.05817 1.06729 1.08037 1.08557 1.10382 1.11352 1.11479 1.12033 1.13437 1.14434 1.15348 1.16854 1.17212 1.19972 1.20632 1.22573 1.26293 1.30140 1.33559 1.35129 1.39320 1.41125 1.46435 1.47794 1.49081 1.54617 1.74943 1.78562 5.03619 5.06624 5.11189 7.24833 22.31638 22.49236 22.50732 22.51114 22.53797 22.56387 22.57839 22.60620 22.64674 22.66999 22.67892 22.69616 22.71669 22.73238 22.78817 41.39095 41.41111 41.51627 41.55637 191.46611 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 S O 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 1.051318 -0.423138 -0.508165 -0.531301 -0.267092 -0.227366 -0.120999 -0.423979 -0.385122 -0.416266 -0.370034 -0.398375 0.499141 -0.452523 -0.358883 -0.369049 -0.379048 0.309711 -0.734503 -0.538254 0.213898 0.291796 0.216043 0.193556 0.188257 0.231179 0.195911 0.202025 0.196668 0.204990 0.191599 0.202416 0.239140 0.224879 0.251409 0.239472 0.280553 0.283681 0.307378 0.221938 0.221711 0.245426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O C C C C C C C C C C C C C C C 1.051318 -0.423138 -0.508165 -0.531301 -0.267092 -0.013468 0.170797 -0.014380 0.034315 -0.018330 0.031624 -0.004360 0.499141 -0.213383 -0.134003 -0.117640 -0.139575 0.309711 0.137109 0.150820 0.00000 1.11805228e+00 -1.14979205e+00 1.54599207e-01 2.49115508e+02 1.05165633e+01 1.88689209e+02 -2.50582146e+00 6.12208036e+00 1.66594997e+02 -7.7974 -4.8122 0.0011 0.0015 0.0024 9.9615 15.3670 29.1325 34.2708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7658 28.9093 34.2331 45.1936 51.3904 77.0751 101.8391 132.4709 147.7168 159.0700 165.0030 184.2050 200.3073 212.0635 229.6721 237.9452 253.6293 258.3742 304.9486 312.2895 327.0793 347.2284 355.3045 385.0375 412.3038 414.9785 438.8970 468.4886 486.4201 508.2777 541.4843 552.3066 583.5540 599.4180 633.1913 732.1212 733.5321 772.8663 782.8774 814.0226 815.3716 820.2530 830.0492 835.6465 869.5955 876.0570 902.2140 915.4546 941.1325 954.2017 962.2690 974.0596 988.1095 995.6623 1003.3575 1025.1627 1040.1026 1053.0241 1074.3743 1108.3751 1114.1401 1124.0249 1136.0038 1155.6480 1162.1849 1177.8755 1181.4550 1213.3612 1221.1743 1229.9160 1246.8556 1260.7143 1280.2287 1290.2333 1309.3659 1319.7417 1322.2936 1327.0149 1339.9878 1344.3949 1353.7494 1358.6303 1368.0615 1387.4191 1414.8041 1416.7856 1419.0131 1437.4069 1450.7068 1461.9402 1465.5476 1466.8839 1473.0447 1475.2943 1477.6011 1500.1223 1582.4312 1620.3756 2956.3435 2958.8122 2960.9415 2964.7271 2972.6801 2979.6444 2983.6477 2994.2028 3014.3409 3023.1306 3033.2996 3035.2399 3037.7083 3042.4679 3046.4438 3121.7259 3124.6992 3126.2715 3159.7096 3163.3394 3183.4784 3188.8920 5.0378 5.5001 4.5663 3.2790 4.4079 3.5967 3.8901 6.2272 3.8777 3.3922 2.1366 1.3235 2.6541 4.8582 1.8478 2.4366 2.1275 3.4635 3.9720 2.3732 5.6948 7.3311 3.8654 4.1179 3.0112 4.0384 3.5022 1.7982 3.9072 3.3223 2.9049 3.1955 4.2434 6.6703 6.6066 3.7558 3.5553 2.6890 3.3972 1.4567 2.8117 1.7846 1.9215 3.1627 2.1339 2.6513 2.7838 2.9565 1.4050 2.3383 1.3552 1.7745 7.6831 1.3817 2.6054 1.8732 1.9409 2.2864 2.2948 1.3787 1.2592 2.1374 1.7735 1.4095 1.8923 1.1897 1.1994 1.7874 1.3583 3.5470 1.2288 1.3680 1.3109 1.1969 1.3183 1.1349 1.3101 1.2307 1.6388 1.3750 1.4286 1.4593 1.3990 3.4977 1.1546 1.4138 1.4500 1.1737 1.0813 1.0818 1.0883 1.0498 1.0762 1.0822 1.0861 2.4251 6.9398 6.3667 1.0601 1.0331 1.0650 1.0761 1.0650 1.0628 1.0704 1.0823 1.0947 1.0999 1.0247 1.1005 1.0997 1.0992 1.1039 1.0894 1.0985 1.0894 1.0937 1.0953 1.1082 1.1075 0.0006 0.0027 0.0032 0.0039 0.0069 0.0126 0.0238 0.0644 0.0499 0.0506 0.0343 0.0265 0.0627 0.1287 0.0574 0.0813 0.0806 0.1362 0.2176 0.1364 0.3590 0.5208 0.2875 0.3597 0.3016 0.4097 0.3975 0.2325 0.5447 0.5057 0.5018 0.5743 0.8514 1.4121 1.5606 1.1861 1.1271 0.9463 1.2268 0.5687 1.1014 0.7074 0.7800 1.3012 0.9507 1.1989 1.3351 1.4598 0.7332 1.2544 0.7394 0.9920 4.4197 0.8070 1.5454 1.1599 1.2371 1.4938 1.5607 0.9979 0.9209 1.5911 1.3485 1.1091 1.5059 0.9725 0.9864 1.5504 1.1934 3.1613 1.1256 1.2810 1.2659 1.1739 1.3316 1.1647 1.3496 1.2769 1.7337 1.4643 1.5426 1.5871 1.5427 3.9668 1.3617 1.6720 1.7202 1.4288 1.3408 1.3623 1.3772 1.3309 1.3759 1.3878 1.3972 3.2154 10.2388 9.8492 5.4591 5.3287 5.5012 5.5726 5.5449 5.5594 5.6144 5.7170 5.8606 5.9227 5.5552 5.9733 5.9786 5.9947 6.0364 6.2552 6.3191 6.2731 6.4337 6.4577 6.6175 6.6356 0.1325 2.0895 3.2908 1.0144 5.5548 0.5313 1.5176 4.6306 2.6069 0.3710 3.4501 2.1964 0.1364 1.0167 1.4943 2.0663 0.7038 3.2490 13.4920 0.8202 3.7105 17.5061 16.8847 6.5260 2.9256 18.3078 4.3387 3.6215 7.3210 12.3486 12.2734 38.5138 11.5539 59.8171 1.4790 1.5691 11.1289 13.9550 16.0165 19.2839 16.8476 16.4743 79.2899 26.0551 8.7960 1.9777 27.0332 33.1252 0.8557 28.6959 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