Gaussian 09 GINC-KIMIK2021 CBGUSER 000227196 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9499.inp" -scrdir="/scratch/" chk=000227196.chk nprocshared=4 mem=7500MB #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 000227196 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 4 9 11 15 15 5 6 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 11 29 30 31 32 13 14 15 33 16 34 35 17 36 37 38 39 40 41 42 43 1.4375 1.4355 1.4309 1.3647 1.2245 1.519 1.5163 1.0973 1.5081 1.0935 1.0968 1.5284 1.0974 1.0964 1.5139 1.0931 1.0964 1.527 1.0968 1.0966 1.0951 1.0935 1.5221 1.0971 1.0973 1.0963 1.0964 1.5375 1.5374 1.5205 1.0978 1.5235 1.0971 1.0967 1.5236 1.0967 1.097 1.0947 1.0947 1.0943 1.0948 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 4 11 1 1 1 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 11 11 29 2 2 2 10 10 31 13 13 13 14 14 15 12 12 12 16 16 34 12 12 12 17 17 36 2 2 3 13 13 13 38 38 39 14 14 14 41 41 42 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 15 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 14 15 33 15 33 33 16 34 35 34 35 35 17 36 37 36 37 37 3 12 12 38 39 40 39 40 40 41 42 43 42 43 43 108.4279 115.4917 106.1778 109.8463 107.0298 113.5133 109.8074 110.1974 101.4849 112.8792 111.1174 113.4123 109.5632 108.2818 111.4997 109.5913 109.8727 108.3917 109.9188 107.468 101.9258 113.7764 109.8216 112.9903 109.9606 108.2412 111.3418 109.6434 110.0992 109.5805 108.9689 107.1089 106.9587 107.6546 109.7068 111.2079 112.5789 108.608 111.6759 110.296 110.2779 109.4025 109.1682 105.8456 108.8628 109.267 109.1823 110.0952 110.1329 109.2805 110.6763 109.7402 108.736 109.7283 108.7474 109.1813 112.6798 110.3598 109.3044 108.6895 108.6945 106.9355 112.6852 109.3085 110.3612 108.6803 108.6892 106.9386 125.9286 109.7524 124.319 110.9766 109.986 111.7247 107.976 108.4332 107.6078 109.9845 111.7152 110.9749 107.6059 107.982 108.4425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 9 9 9 4 4 4 15 15 15 11 11 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 14 14 14 15 15 15 33 33 33 13 13 13 15 15 15 33 33 33 13 13 14 14 33 33 12 12 12 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 9 9 9 11 11 11 15 15 5 5 5 5 5 5 5 5 5 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 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 6 18 7 27 28 10 31 32 3 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 2 31 32 2 31 32 2 31 32 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 3 2 3 2 3 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -15.4631 -138.5802 101.7867 -9.2174 110.3828 -131.6027 179.997 59.729 -59.7399 0.0012 -179.9356 33.6452 155.3691 -82.7626 154.4243 -83.8519 38.0164 -81.734 39.9898 161.8582 -59.7299 60.2794 178.1477 -178.4201 -58.4109 59.4574 57.9507 177.96 -64.1717 -37.7425 -159.698 78.8093 -159.095 78.9494 -42.5432 79.7975 -42.1581 -163.6508 178.6163 -59.9506 57.6458 57.9023 179.3353 -63.0683 -59.2878 62.1453 179.7417 30.0049 -87.2807 150.5759 152.4998 35.2141 -86.9293 -86.446 156.2684 34.125 -178.2762 59.844 -56.7073 60.2541 -61.6257 -178.177 -56.6461 -178.5259 64.9228 179.367 -60.8778 59.6928 -58.2397 61.5154 -177.9139 57.1587 176.9139 -62.5155 -178.7542 59.5428 -57.7929 59.9972 -61.7057 -179.0415 -59.3643 178.9328 61.597 178.7436 57.7938 -59.549 -60.0008 179.0494 61.7066 59.3605 -61.5893 -178.9321 -119.1516 60.9103 119.0313 -60.9068 -0.0635 179.9984 56.3208 175.7364 -64.8304 178.9652 -61.6191 57.8141 -64.9882 54.4274 173.8606 -175.7273 64.849 -56.3062 -54.4195 -173.8432 65.0016 61.623 -57.8007 -178.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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= 11935 NPrTT= 59088 LenC2= 9725 LenP2D= 30224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.62D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00115 0.00162 0.00268 0.00300 0.00311 0.00367 0.00389 0.00458 0.00474 0.00512 0.00574 0.02444 0.02777 0.03225 0.03423 0.03550 0.03597 0.03666 0.03738 0.03940 0.04085 0.04164 0.04685 0.04720 0.04805 0.04845 0.04869 0.04907 0.04955 0.05218 0.05281 0.05471 0.05509 0.05568 0.05582 0.05619 0.05652 0.05758 0.05982 0.06780 0.06950 0.07251 0.07694 0.08017 0.08226 0.08318 0.08378 0.08463 0.08585 0.09671 0.10773 0.11062 0.11384 0.12013 0.12198 0.12315 0.12356 0.12567 0.13592 0.14259 0.15806 0.15968 0.15999 0.16007 0.16041 0.16210 0.16455 0.17507 0.17669 0.20238 0.21225 0.22040 0.22166 0.22270 0.22513 0.22663 0.24127 0.24949 0.26019 0.27920 0.28335 0.28879 0.29432 0.29665 0.29837 0.30018 0.30208 0.30299 0.30680 0.30740 0.31808 0.32834 0.33798 0.33895 0.33952 0.33978 0.34002 0.34010 0.34020 0.34043 0.34053 0.34058 0.34067 0.34106 0.34149 0.34175 0.34205 0.34262 0.34271 0.34275 0.34299 0.34323 0.34329 0.34421 0.34482 0.34564 0.35602 0.36546 0.38378 0.40537 0.52472 0.92961 RFO step: Lambda=-1.06278427D-07. 1 2 3 0.00207547 0.00000227 0.00000000 0.00000119 0.00000023 0.00000023 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 A81 A82 A83 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 D114 D115 D116 2.83510 2.80015 2.82719 2.64169 2.37085 2.92877 2.90362 2.09889 2.92821 2.08486 2.09210 2.91728 2.09514 2.09852 2.91339 2.08591 2.08859 2.92150 2.09826 2.09183 2.09862 2.08518 2.88818 2.09319 2.09212 2.08976 2.09007 2.93960 2.94057 2.88178 2.09080 2.91668 2.09240 2.09359 2.91663 2.09357 2.09256 2.09007 2.08853 2.08912 2.08855 2.08923 2.09009 1.89580 2.02907 1.84697 1.90887 1.85241 2.00221 1.93018 1.91604 1.80791 1.95718 1.91803 1.97004 1.92261 1.88746 1.97228 1.89039 1.89751 1.91574 1.91631 1.86855 1.77598 1.97174 1.92658 1.96812 1.92545 1.89425 1.96147 1.90686 1.89276 1.91501 1.92375 1.86112 1.84168 1.91562 1.87499 1.93677 1.98815 1.90404 1.94985 1.92300 1.91565 1.90415 1.90378 1.86535 1.86939 1.89526 1.89091 1.96294 1.95792 1.88540 1.93884 1.91274 1.90940 1.91353 1.90789 1.88049 1.98618 1.89196 1.88169 1.91713 1.91458 1.86834 1.98659 1.88078 1.89203 1.91402 1.91843 1.86794 2.14244 1.94990 2.19085 1.94223 1.93488 1.94158 1.88408 1.88145 1.87696 1.93484 1.94290 1.94100 1.87763 1.88450 1.88032 -0.03711 -2.20271 2.01454 -0.37554 1.71238 -2.50271 3.06486 0.94087 -1.10281 -0.00785 3.13339 0.42967 2.55912 -1.62418 2.53562 -1.61811 0.48178 -1.56912 0.56033 2.66022 -1.09031 1.03608 3.06071 3.12139 -1.03541 0.98922 0.93552 3.06191 -1.19664 -0.64129 -2.75602 1.40271 -2.76214 1.40632 -0.71814 1.40936 -0.70537 -2.82983 3.07758 -1.07568 0.94645 0.96551 3.09543 -1.16562 -1.08401 1.04591 3.06804 0.63045 -1.44343 2.68284 2.74770 0.67381 -1.48310 -1.41437 2.79494 0.63802 3.10854 0.98897 -1.06058 0.98326 -1.13632 3.09732 -1.06118 3.10243 1.05288 3.10758 -1.09472 1.03494 -1.04516 1.03572 -3.11780 0.98664 3.06753 -1.08599 -3.07975 1.06490 -0.95196 1.08629 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0.00109 0.00098 0.00098 0.00094 0.00104 0.00104 0.00100 -0.00073 -0.00076 -0.00070 -0.00069 -0.00071 -0.00065 -0.00050 -0.00052 -0.00046 -0.00034 -0.00027 -0.00038 -0.00036 -0.00029 -0.00040 -0.00046 -0.00039 -0.00050 -0.00088 -0.00043 -0.00097 -0.00052 -0.00103 -0.00057 -0.00023 -0.00014 -0.00021 -0.00023 -0.00014 -0.00021 -0.00020 -0.00011 -0.00018 -0.00006 -0.00001 0.00003 -0.00006 0.00000 0.00003 -0.00001 0.00004 0.00008 -0.00021 -0.00012 -0.00004 -0.00007 0.00010 0.00002 -0.00004 0.00010 0.00008 -0.00003 0.00005 0.00000 0.00002 0.00003 0.00006 -0.00006 0.00007 -0.00009 0.00005 -0.00001 0.00009 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00005 -0.00007 0.00001 0.00008 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00009 -0.00023 -0.00009 0.00016 0.00029 -0.00003 -0.00010 -0.00019 -0.00027 -0.00001 0.00009 0.00001 0.00014 0.00003 -0.00006 0.00014 -0.00012 0.00009 -0.00006 0.00001 -0.00017 0.00005 -0.00002 -0.00004 0.00012 0.00006 0.00000 -0.00005 -0.00001 0.00001 0.00012 -0.00007 -0.00016 0.00025 -0.00003 0.00002 -0.00006 -0.00001 -0.00007 -0.00003 0.00004 -0.00006 0.00007 0.00006 -0.00012 0.00009 -0.00001 0.00006 0.00018 -0.00020 0.00015 -0.00006 -0.00006 -0.00006 0.00017 -0.00015 0.00000 -0.00002 -0.00006 0.00003 0.00007 -0.00001 -0.00019 0.00014 -0.00001 0.00000 0.00003 0.00005 -0.00008 0.00005 0.00003 0.00001 0.00001 -0.00010 0.00007 0.00001 0.00000 0.00006 -0.00016 0.00002 0.00001 0.00003 0.00005 -0.00066 -0.00066 -0.00068 0.00011 0.00017 0.00028 -0.00133 -0.00139 -0.00119 -0.00067 -0.00039 0.00093 0.00078 0.00088 0.00106 0.00090 0.00100 0.00069 0.00054 0.00064 0.00091 0.00108 0.00111 0.00092 0.00110 0.00112 0.00124 0.00142 0.00144 -0.00085 -0.00071 -0.00081 -0.00067 -0.00054 -0.00063 -0.00082 -0.00068 -0.00078 0.00130 0.00127 0.00116 0.00109 0.00107 0.00095 0.00106 0.00104 0.00092 0.00047 0.00025 0.00030 0.00040 0.00018 0.00022 0.00053 0.00031 0.00036 0.00080 0.00094 0.00087 0.00086 0.00100 0.00093 0.00087 0.00101 0.00094 0.00104 0.00111 0.00102 0.00092 0.00098 0.00090 0.00099 0.00105 0.00097 -0.00091 -0.00093 -0.00086 -0.00088 -0.00090 -0.00084 -0.00064 -0.00066 -0.00059 -0.00031 -0.00028 -0.00041 -0.00033 -0.00031 -0.00043 -0.00044 -0.00042 -0.00054 0.00014 0.00044 0.00003 0.00033 -0.00005 0.00025 -0.00004 0.00006 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00009 0.00003 -0.00037 -0.00031 -0.00028 -0.00032 -0.00026 -0.00023 -0.00024 -0.00018 -0.00015 2.83489 2.80003 2.82714 2.64162 2.37095 2.92879 2.90358 2.09899 2.92829 2.08483 2.09215 2.91728 2.09516 2.09855 2.91345 2.08585 2.08866 2.92141 2.09831 2.09182 2.09871 2.08515 2.88820 2.09317 2.09213 2.08978 2.09009 2.93961 2.94052 2.88171 2.09081 2.91675 2.09240 2.09361 2.91667 2.09356 2.09257 2.09006 2.08851 2.08914 2.08855 2.08923 2.09010 1.89590 2.02884 1.84688 1.90903 1.85270 2.00219 1.93008 1.91585 1.80764 1.95717 1.91812 1.97005 1.92275 1.88749 1.97221 1.89054 1.89739 1.91583 1.91625 1.86856 1.77581 1.97178 1.92656 1.96808 1.92558 1.89431 1.96147 1.90680 1.89275 1.91502 1.92387 1.86104 1.84152 1.91587 1.87496 1.93679 1.98810 1.90402 1.94979 1.92297 1.91569 1.90409 1.90385 1.86541 1.86927 1.89535 1.89090 1.96301 1.95810 1.88520 1.93899 1.91268 1.90934 1.91346 1.90805 1.88035 1.98618 1.89194 1.88162 1.91716 1.91465 1.86832 1.98640 1.88092 1.89201 1.91402 1.91846 1.86799 2.14236 1.94995 2.19088 1.94225 1.93489 1.94148 1.88415 1.88146 1.87696 1.93490 1.94274 1.94102 1.87764 1.88453 1.88037 -0.03776 -2.20337 2.01386 -0.37543 1.71255 -2.50244 3.06353 0.93948 -1.10400 -0.00852 3.13300 0.43060 2.55990 -1.62330 2.53667 -1.61721 0.48278 -1.56843 0.56087 2.66086 -1.08941 1.03716 3.06182 3.12231 -1.03431 0.99035 0.93676 3.06333 -1.19520 -0.64214 -2.75673 1.40191 -2.76281 1.40578 -0.71877 1.40854 -0.70606 -2.83061 3.07888 -1.07441 0.94760 0.96660 3.09650 -1.16467 -1.08295 1.04695 3.06896 0.63092 -1.44318 2.68314 2.74809 0.67399 -1.48288 -1.41383 2.79525 0.63838 3.10935 0.98991 -1.05971 0.98412 -1.13531 3.09825 -1.06031 3.10344 1.05382 3.10862 -1.09362 1.03597 -1.04424 1.03670 -3.11690 0.98763 3.06858 -1.08502 -3.08066 1.06397 -0.95282 1.08541 -1.05314 -3.06994 -0.97252 -3.11108 1.15531 3.07140 0.94473 -1.07136 -1.09513 3.06138 1.04530 0.96251 -1.16417 3.10293 -2.09546 1.04607 2.05529 -1.08637 -0.01953 3.12199 1.00739 3.10463 -1.09090 3.13201 -1.05393 1.03373 -1.10207 0.99517 3.08283 -3.10111 1.09272 -1.00420 -0.99286 -3.08222 1.10405 1.05623 -1.03312 -3.13004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.008754 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.272177e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 4 9 11 15 15 5 6 18 7 19 20 8 21 22 9 23 24 10 25 26 27 28 11 29 30 31 32 13 14 15 33 16 34 35 17 36 37 38 39 40 41 42 43 1.5003 1.4818 1.4961 1.3979 1.2546 1.5498 1.5365 1.1107 1.5495 1.1033 1.1071 1.5438 1.1087 1.1105 1.5417 1.1038 1.1052 1.546 1.1103 1.1069 1.1105 1.1034 1.5284 1.1077 1.1071 1.1059 1.106 1.5556 1.5561 1.525 1.1064 1.5434 1.1072 1.1079 1.5434 1.1079 1.1073 1.106 1.1052 1.1055 1.1052 1.1056 1.106 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 A83 4 11 1 1 1 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 1 1 1 7 7 27 8 8 8 11 11 29 2 2 2 10 10 31 13 13 13 14 14 15 12 12 12 16 16 34 12 12 12 17 17 36 2 2 3 13 13 13 38 38 39 14 14 14 41 41 42 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 15 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 14 15 33 15 33 33 16 34 35 34 35 35 17 36 37 36 37 37 3 12 12 38 39 40 39 40 40 41 42 43 42 43 43 108.6216 116.2574 105.8235 109.3703 106.1353 114.7184 110.5913 109.7809 103.5856 112.1381 109.8949 112.8747 110.1575 108.1435 113.0031 108.3116 108.7191 109.7638 109.7965 107.0598 101.7561 112.9721 110.385 112.765 110.3204 108.5323 112.3841 109.2548 108.4473 109.7221 110.2229 106.6341 105.5205 109.7567 107.4293 110.9689 113.9129 109.0932 111.7183 110.1798 109.7588 109.0999 109.0787 106.8768 107.108 108.5905 108.341 112.4684 112.1804 108.0255 111.0875 109.5919 109.4006 109.637 109.3138 107.7442 113.7997 108.4013 107.8127 109.8437 109.6974 107.0477 113.8235 107.7609 108.4052 109.6653 109.9177 107.0252 122.7528 111.7209 125.5263 111.2818 110.8606 111.2443 107.9496 107.799 107.542 110.8579 111.3201 111.2113 107.5803 107.9741 107.7342 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 9 9 9 4 4 4 15 15 15 11 11 1 1 1 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 29 29 29 30 30 30 14 14 14 15 15 15 33 33 33 13 13 13 15 15 15 33 33 33 13 13 14 14 33 33 12 12 12 34 34 34 35 35 35 12 12 12 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 9 9 9 11 11 11 15 15 5 5 5 5 5 5 5 5 5 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 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 6 18 7 27 28 10 31 32 3 12 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 11 29 30 11 29 30 11 29 30 2 31 32 2 31 32 2 31 32 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 2 3 2 3 2 3 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -2.1261 -126.206 115.4247 -21.5167 98.1122 -143.395 175.6035 53.9077 -63.1863 -0.4498 179.5301 24.618 146.6269 -93.0584 145.2802 -92.711 27.6037 -89.9042 32.1047 152.4194 -62.4703 59.3628 175.3658 178.8422 -59.3247 56.6783 53.6015 175.4346 -68.5624 -36.7431 -157.9082 80.3695 -158.259 80.5759 -41.1463 80.7501 -40.415 -162.1372 176.3326 -61.6319 54.2275 55.3197 177.3552 -66.7854 -62.1092 59.9263 175.7857 36.1223 -82.7024 153.7156 157.4314 38.6067 -84.9753 -81.0372 160.1381 36.5561 178.1065 56.6636 -60.7668 56.3366 -65.1062 177.4633 -60.8013 177.7559 60.3254 178.051 -62.723 59.2978 -59.8835 59.3425 -178.6366 56.5303 175.7563 -62.2229 -176.457 61.0142 -54.5433 62.2399 -60.2889 -175.8464 -55.6851 -178.214 66.2286 175.9961 54.1452 -61.3608 -62.7272 175.4219 59.9158 55.1731 -66.6779 177.8161 -120.0691 59.9101 117.7575 -62.2634 -1.1163 178.8629 57.7215 177.8785 -62.5036 179.454 -60.389 59.2289 -63.1432 57.0138 176.6317 -177.6593 62.6262 -57.5203 -56.8686 -176.583 63.2705 60.5315 -59.183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.512888 0.000000 7.659636 2.307189 0.000000 1.437481 6.239622 7.636061 0.000000 2.364379 7.462512 9.034519 1.518954 0.000000 2.417740 4.925480 6.578219 1.516294 2.538529 0.000000 2.370715 8.499020 9.857579 2.343878 1.508089 3.701484 0.000000 2.913500 3.766411 5.148996 2.516719 3.888140 1.528403 4.806128 0.000000 1.435456 7.886523 9.059290 2.330545 2.347324 3.548345 1.513934 4.310535 0.000000 4.308567 2.402654 4.212883 3.872183 5.061014 2.523175 6.136120 1.526984 5.658374 0.000000 5.242956 1.430904 2.715704 5.039105 6.374019 3.879603 7.304465 2.523012 6.651432 1.522145 0.000000 8.833029 2.361529 2.431214 8.599899 9.798707 7.263624 10.848783 6.125246 10.195060 4.747389 3.692516 0.000000 9.543211 3.436548 3.024540 9.501408 10.704897 8.205001 11.656457 7.052451 10.853851 5.736158 4.642395 1.537515 0.000000 9.873762 3.435296 3.024200 9.527396 10.746949 8.220394 11.838678 7.055584 11.274286 5.733961 4.640491 1.537386 2.529177 0.000000 7.554740 1.364714 1.224539 7.395139 8.693012 6.168134 9.651225 4.881820 8.945817 3.666453 2.364488 1.520476 2.500996 2.500708 0.000000 8.894205 3.515591 3.549875 8.998723 10.135918 7.735906 11.007349 6.686044 10.112845 5.441759 4.537852 2.547804 1.523483 3.899311 2.995631 0.000000 9.593735 3.513438 3.549644 9.054169 10.225400 7.769009 11.392580 6.692993 11.000645 5.437379 4.534258 2.547867 3.899493 1.523592 2.995483 5.094215 0.000000 2.048041 6.448188 7.655347 1.097346 2.154304 2.156909 2.759013 2.749023 2.904303 4.175906 5.176464 8.793467 9.782113 9.580507 7.522526 9.423612 8.997060 0.000000 3.308559 7.857976 9.481813 2.189611 1.093468 3.024174 2.186433 4.382640 3.326405 5.475743 6.816385 10.170500 11.189694 11.007272 9.105275 10.731927 10.345209 2.418800 0.000000 2.820330 7.422801 9.159992 2.170383 1.096777 2.661598 2.141250 4.123248 2.740079 5.066764 6.469633 9.700598 10.541516 10.736311 8.704379 9.874591 10.288853 3.057092 1.775108 0.000000 2.671860 5.009277 6.806030 2.149299 2.775208 1.097450 3.885933 2.144494 3.606158 2.727643 4.134424 7.270365 8.080435 8.370002 6.290155 7.441001 8.060197 3.062626 3.427936 2.462330 0.000000 3.365775 5.065363 6.868973 2.152087 2.787208 1.096397 4.174665 2.163309 4.360003 2.761868 4.185130 7.332532 8.414789 8.162944 6.351979 8.079974 7.541914 2.518274 2.879246 2.894391 1.768854 0.000000 3.303962 9.370429 10.811393 3.328239 2.190496 4.549828 1.093051 5.756211 2.186186 7.005398 8.231901 11.701023 12.471455 12.736106 10.554914 11.749595 12.308365 3.818504 2.702330 2.428980 4.553779 4.958011 0.000000 2.844946 8.932115 10.151662 2.728774 2.144259 4.211200 1.096419 5.170224 2.151146 6.590453 7.669102 11.292897 12.163525 12.186756 10.033093 11.610695 11.659926 2.699288 2.429393 3.037645 4.626729 4.594978 1.774024 0.000000 3.285315 4.077219 5.162998 2.759399 4.186928 2.160124 5.041669 1.096827 4.672865 2.158076 2.766588 6.369203 7.407087 7.099263 5.051399 7.233316 6.582628 2.536150 4.504718 4.656865 3.055435 2.508076 6.071561 5.176560 0.000000 2.560485 4.041996 5.112002 2.748127 4.165795 2.165758 4.788444 1.096608 3.964582 2.150080 2.728462 6.329523 7.057344 7.366232 5.007221 6.544345 7.197667 3.066977 4.860132 4.390983 2.498566 3.072296 5.728783 5.186286 1.764447 0.000000 2.052632 8.022822 9.281857 2.979492 2.830671 3.883563 2.165822 4.690204 1.095111 5.865548 6.889296 10.269480 10.818883 11.451190 9.098708 9.947540 11.283694 3.776938 3.882449 2.795719 3.619688 4.735863 2.416160 3.041235 5.257806 4.268390 0.000000 2.077235 8.495646 9.439119 3.144083 3.291501 4.423916 2.181521 4.955682 1.093508 6.366390 7.194258 10.777319 11.386995 11.833660 9.457248 10.652753 11.592163 3.443332 4.157687 3.801711 4.577114 5.263090 2.737898 2.384535 5.182973 4.469667 1.777430 0.000000 4.923805 2.635909 4.618032 4.185818 5.218038 2.771966 6.459918 2.167363 6.223197 1.097087 2.151750 4.813013 5.996875 5.611395 3.928679 5.890177 5.067941 4.394597 5.425510 5.220978 3.080464 2.557503 7.305839 6.868648 2.508420 3.064869 6.484803 6.997605 0.000000 4.461454 2.623899 4.612071 4.154906 5.166892 2.747064 6.237247 2.167312 5.693909 1.097326 2.148930 4.799637 5.602774 5.980962 3.918522 5.064152 5.871301 4.702701 5.686126 4.945661 2.492731 3.074674 6.992961 6.851844 3.070627 2.520847 5.694204 6.476867 1.750755 0.000000 5.494342 2.069933 2.684417 5.201519 6.598162 4.199931 7.501260 2.777954 6.929386 2.159977 1.096304 4.032591 5.117269 4.652612 2.639622 5.272164 4.319184 5.104798 6.933093 6.857050 4.699196 4.401848 8.495103 7.714388 2.569577 3.084020 7.322870 7.390547 2.497391 3.060894 0.000000 5.062297 2.068928 2.683514 5.165531 6.547617 4.176073 7.294768 2.769094 6.435268 2.160506 1.096375 4.031968 4.654076 5.115286 2.638437 4.322199 5.268780 5.366166 7.134642 6.637910 4.323565 4.722994 8.210948 7.686556 3.121260 2.518660 6.606231 6.874657 3.063482 2.501178 1.788206 0.000000 8.716134 2.355425 3.287567 8.379353 9.460837 6.957682 10.598654 6.001142 10.037574 4.518241 3.786317 1.097797 2.157182 2.157215 2.147986 2.775913 2.776113 8.653986 9.795080 9.270301 6.874918 6.932708 11.394722 11.104489 6.350547 6.318281 10.059885 10.713121 4.441532 4.425424 4.273481 4.272680 0.000000 9.859546 3.945464 2.819590 9.905888 11.191752 8.699623 12.060218 7.430045 11.186381 6.236484 4.966746 2.177422 1.097057 2.772822 2.762032 2.143749 4.202236 10.113359 11.700562 11.107884 8.651339 8.974220 12.916763 12.507987 7.688707 7.341539 11.198245 11.628626 6.578722 6.217714 5.296371 4.844029 3.072133 0.000000 10.502360 4.301417 4.036320 10.405304 11.552993 9.056678 12.559004 7.978894 11.798621 6.596379 5.600868 2.163722 1.096737 2.742459 3.450701 2.143577 4.161880 10.709968 12.005368 11.336248 8.888572 9.195604 13.346126 13.093827 8.350811 8.042908 11.730144 12.372486 6.750582 6.404573 6.071847 5.691944 2.490612 1.762761 0.000000 10.799933 4.300407 4.036028 10.428722 11.591468 9.070431 12.726222 7.981600 12.181797 6.594469 5.599279 2.163621 2.742473 1.096684 3.450465 4.161807 2.143452 10.528390 11.837598 11.515385 9.149399 8.968552 13.590726 13.115116 8.082378 8.311950 12.308719 12.779761 6.414843 6.733904 5.690598 6.070284 2.490649 3.084277 2.498184 0.000000 10.184081 3.944251 2.819164 9.931050 11.232420 8.714226 12.238733 7.432950 11.600201 6.234322 4.964838 2.177250 2.772817 1.096955 2.761678 4.202017 2.143767 9.915660 11.523681 11.295330 8.925968 8.735091 13.175855 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211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85943 0.94098 0.89512 1.06890 1.08214 1.29731 0.28521 0.25739 0.43446 1.13234 0.85927 0.95117 0.87818 1.00013 1.25041 1.20083 0.12439 0.44768 0.38128 1.13247 0.85919 0.97377 0.83982 1.30569 1.02344 1.07245 0.44205 0.37104 0.20045 1.17439 0.81403 0.74601 0.51965 0.91755 0.77237 0.88604 0.01928 0.01725 0.13856 1.17422 0.81418 0.72724 0.60817 0.86773 0.92659 0.90643 0.06162 0.27317 0.13540 1.17425 0.81414 0.72856 0.60228 0.87089 0.92636 0.88832 0.04808 0.23190 0.14875 1.17422 0.81422 0.72815 0.59779 0.90932 0.88253 0.90824 0.16592 0.11640 0.19148 1.17423 0.81423 0.72341 0.60791 0.85917 0.93663 0.88834 0.04570 0.20038 0.12672 1.17435 0.81420 0.74819 0.57671 0.73316 0.92383 0.96049 0.06624 0.10232 0.20880 1.17423 0.81418 0.72476 0.60450 0.86738 0.93122 0.88847 0.06047 0.20868 0.13590 1.17432 0.81414 0.74626 0.60281 0.75415 0.98071 0.88793 0.01449 0.21824 0.10424 1.17427 0.81403 0.72717 0.57757 0.86432 0.88250 0.90427 0.05047 0.01283 0.12518 1.17426 0.81422 0.72546 0.61495 0.88842 0.85247 0.93350 0.15289 0.05624 0.19948 1.17426 0.81422 0.72549 0.61488 0.88435 0.85788 0.93224 0.15889 0.05077 0.19889 1.17457 0.81385 0.80478 0.25606 0.86563 0.72514 0.87632 0.04350 0.17351 0.06895 1.17421 0.81432 0.72518 0.68124 0.90862 0.89716 0.92125 0.19348 0.16996 0.22201 1.17421 0.81432 0.72521 0.68108 0.91629 0.88454 0.92608 0.20754 0.14903 0.22971 0.52534 0.26413 0.51758 0.24274 0.51773 0.25915 0.51665 0.27205 0.51775 0.27535 0.51723 0.24461 0.51856 0.25410 0.51892 0.28926 0.51526 0.24945 0.52304 0.27934 0.52231 0.26033 0.51750 0.27369 0.51693 0.26824 0.51811 0.26169 0.51771 0.25901 0.51711 0.25426 0.51584 0.25810 0.51888 0.27179 0.51888 0.27162 0.51589 0.25794 0.51518 0.27146 0.51545 0.26707 0.51648 0.25347 0.51544 0.26707 0.51655 0.25407 0.51523 0.27125 2.5616 1.2726 2.6291 3.8850 -86.2484 -103.6431 -111.2208 2.2297 -3.3247 -2.4064 14.1224 -3.2723 -10.8500 2.2297 -3.3247 -2.4064 94.5126 -3.1554 2.4858 3.7541 6.0218 37.0930 18.6959 1.8293 -5.0148 0.0020 -10131.6146 -1022.6020 -466.3809 -46.8726 -50.5029 9.4270 11.5041 -23.4638 3.1225 -1975.4754 -1977.7815 -241.7887 -27.2360 11.4159 -11.8447 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.655698 0.000000 7.897422 2.329359 0.000000 1.500269 6.348845 7.767841 0.000000 2.433277 7.598195 9.191245 1.549838 0.000000 2.478078 4.999874 6.662509 1.536527 2.598941 0.000000 2.407293 8.643572 10.088859 2.435429 1.549543 3.769272 0.000000 3.019787 3.829716 5.223032 2.568656 3.971620 1.543759 4.927975 0.000000 1.481778 7.964633 9.305833 2.422023 2.398203 3.555725 1.541698 4.402890 0.000000 4.404078 2.432987 4.245123 3.943116 5.165809 2.567296 6.243808 1.545990 5.692921 0.000000 5.370707 1.496083 2.753526 5.112985 6.481351 3.923248 7.443210 2.544535 6.755195 1.528357 0.000000 9.039697 2.420253 2.474476 8.767490 9.990447 7.395609 11.048687 6.247093 10.329088 4.837588 3.807222 0.000000 9.774563 3.509303 3.064933 9.709809 10.967591 8.395184 11.897096 7.199789 11.017999 5.863683 4.759646 1.555570 0.000000 10.088370 3.491115 3.083651 9.664311 10.877334 8.301734 12.025849 7.159267 11.429623 5.793622 4.751323 1.556082 2.565738 0.000000 7.780483 1.397923 1.254600 7.554305 8.875147 6.283709 9.870765 4.990494 9.132505 3.732562 2.458242 1.524973 2.517187 2.518306 0.000000 9.161367 3.633011 3.639123 9.283201 10.503622 8.021834 11.302670 6.899040 10.297169 5.644978 4.703512 2.596100 1.543438 3.961460 3.066460 0.000000 9.829941 3.600805 3.678631 9.191131 10.315568 7.826281 11.578854 6.818139 11.171729 5.500437 4.691986 2.596864 3.961266 1.543416 3.073220 5.187693 0.000000 2.100143 6.545840 7.721938 1.110686 2.201464 2.179369 2.941919 2.770859 3.099114 4.238054 5.211777 8.946296 9.943000 9.718746 7.649019 9.645294 9.176975 0.000000 3.351202 8.058260 9.624695 2.215374 1.103260 3.151120 2.224260 4.490946 3.378949 5.650663 6.954045 10.427556 11.510193 11.186476 9.319552 11.169111 10.486549 2.424264 0.000000 2.963586 7.489128 9.286968 2.189845 1.107092 2.656470 2.192956 4.165490 2.809757 5.104360 6.535277 9.820314 10.783173 10.757010 8.829733 10.264022 10.210674 3.074564 1.789839 0.000000 2.696084 5.093096 6.951930 2.158839 2.827312 1.108698 3.870888 2.184013 3.491372 2.778815 4.215361 7.416511 8.316687 8.454037 6.436258 7.787153 8.083016 3.082914 3.575577 2.483306 0.000000 3.433856 5.154469 6.912903 2.165479 2.813897 1.110489 4.243228 2.185772 4.373763 2.833877 4.232159 7.471279 8.619828 8.222449 6.453403 8.401814 7.556679 2.557820 3.006832 2.782438 1.784598 0.000000 3.369421 9.471120 11.026723 3.411110 2.225889 4.589509 1.103816 5.857241 2.216356 7.075315 8.345603 11.851803 12.685112 12.859762 10.738955 12.033000 12.405474 3.993433 2.744455 2.466363 4.506888 4.978410 0.000000 2.836077 9.157117 10.426614 2.846763 2.194475 4.342336 1.105234 5.345363 2.186738 6.773683 7.865029 11.576430 12.449966 12.484283 10.320990 11.922450 11.999560 2.939599 2.471058 3.093066 4.666499 4.763949 1.793172 0.000000 3.437907 4.144545 5.183297 2.827060 4.266558 2.178668 5.226677 1.110350 4.870677 2.186668 2.764894 6.485963 7.521414 7.207583 5.139680 7.404688 6.750327 2.573620 4.574177 4.675152 3.097253 2.513708 6.234675 5.431750 0.000000 2.609568 4.152474 5.293424 2.754830 4.223897 2.165642 4.858032 1.106949 4.020139 2.190558 2.806594 6.509074 7.255785 7.552321 5.194371 6.782404 7.413383 3.013779 4.917284 4.475971 2.544724 3.088091 5.803575 5.261486 1.778171 0.000000 2.131072 7.944830 9.440518 2.998507 2.839256 3.760415 2.198986 4.669688 1.110541 5.747250 6.874962 10.243742 10.864148 11.428809 9.153462 10.036919 11.236754 3.894418 3.904629 2.814063 3.356371 4.590322 2.461874 3.093108 5.343282 4.275383 0.000000 2.095878 8.609979 9.752916 3.283745 3.372619 4.475105 2.230136 5.098965 1.103430 6.437239 7.342660 10.944510 11.543540 12.067842 9.692505 10.776540 11.886048 3.729711 4.245073 3.885191 4.473539 5.344640 2.776894 2.458092 5.477663 4.543090 1.803478 0.000000 5.021988 2.659204 4.602432 4.252500 5.295876 2.795986 6.562522 2.190545 6.249115 1.107668 2.161180 4.884638 6.113837 5.627539 3.958941 6.097464 5.065780 4.489998 5.600676 5.170268 3.077989 2.609037 7.348332 7.086893 2.561527 3.107661 6.317093 7.087682 0.000000 4.507862 2.630516 4.665404 4.228948 5.301295 2.821577 6.304678 2.184717 5.634310 1.107102 2.160485 4.878141 5.741829 6.027281 3.979763 5.285114 5.894838 4.767104 5.923792 5.043997 2.577778 3.210303 7.025427 6.980743 3.101746 2.529087 5.475055 6.405949 1.778941 0.000000 5.703974 2.125103 2.636278 5.322479 6.731111 4.271575 7.721081 2.850913 7.152449 2.202419 1.105855 4.111094 5.172429 4.734612 2.684891 5.377643 4.496219 5.190484 7.067504 6.925154 4.801412 4.449545 8.686830 8.006607 2.617778 3.223399 7.424682 7.701469 2.530024 3.101759 0.000000 5.220018 2.122006 2.763489 5.274466 6.710743 4.268448 7.472299 2.819561 6.587432 2.198970 1.106016 4.141646 4.761300 5.240826 2.747848 4.464642 5.449289 5.399880 7.303744 6.812543 4.481935 4.815096 8.387055 7.878683 3.119311 2.629168 6.692554 7.040058 3.101023 2.543758 1.789731 0.000000 8.860877 2.392198 3.319446 8.521535 9.628626 7.072046 10.740322 6.102798 10.073936 4.595596 3.887911 1.106405 2.187996 2.187320 2.139651 2.811310 2.806969 8.806962 10.068685 9.347280 6.976510 7.084152 11.472890 11.347609 6.472149 6.448265 9.903178 10.767666 4.527751 4.471427 4.367436 4.349787 0.000000 10.080732 3.976234 2.809954 10.071404 11.411560 8.841709 12.288556 7.529576 11.375613 6.313240 5.028215 2.175597 1.107250 2.794535 2.740600 2.183677 4.254223 10.208345 11.943647 11.323736 8.862376 9.108615 13.132532 12.764665 7.733191 7.515925 11.301879 11.825587 6.629478 6.323535 5.273827 4.912848 3.090217 0.000000 10.745950 4.386070 4.068783 10.633299 11.836152 9.267904 12.810395 8.144772 11.960462 6.744074 5.734535 2.168313 1.107878 2.732691 3.462281 2.182264 4.166284 10.896922 12.360472 11.589991 9.141266 9.426974 13.563978 13.398995 8.486186 8.255757 11.759247 12.521962 6.889161 6.567921 6.140994 5.815250 2.535907 1.781194 0.000000 11.018983 4.373551 4.080013 10.596301 11.759881 9.190457 12.926263 8.112715 12.322907 6.688631 5.728924 2.168069 2.728836 1.107869 3.462435 4.166091 2.181824 10.705625 12.078770 11.570207 9.262700 9.087677 13.721635 13.431461 8.225732 8.505169 12.257941 12.983313 6.487707 6.808251 5.797409 6.193631 2.537431 3.062546 2.428037 0.000000 10.381109 3.957014 2.827050 10.022899 11.320240 8.748598 12.408809 7.486355 11.770745 6.244159 5.016254 2.176157 2.797647 1.107332 2.738898 4.254371 2.184670 9.984966 11.627048 11.294580 8.987563 8.728794 13.297029 12.793390 7.423213 7.798516 11.842136 12.333974 6.179460 6.580632 4.840137 5.375469 3.089830 2.569260 3.072758 1.780995 0.000000 9.008543 3.649841 4.286484 9.077415 10.185338 7.752207 11.024635 6.797465 10.062831 5.470275 4.801083 2.852982 2.201058 4.273440 3.446782 1.106018 5.322754 9.543177 10.861119 9.836959 7.395424 8.088279 11.682136 11.724103 7.421887 6.750645 9.709223 10.617192 5.847482 4.942280 5.607210 4.687520 2.618508 3.111159 2.559938 4.388770 4.808041 0.000000 9.950264 4.712479 4.464757 10.181719 11.405137 8.971955 12.123953 7.845509 11.040521 6.658702 5.701950 3.550771 2.195116 4.756712 4.070900 1.105202 6.101131 10.560269 12.115670 11.162176 8.697586 9.410483 12.837550 12.748540 8.364682 7.632776 10.744459 11.456027 7.166230 6.256295 6.362232 5.342146 3.818762 2.537258 2.513876 4.812822 4.927288 1.788343 0.000000 8.258624 3.208590 3.148857 8.471934 9.749204 7.300139 10.470618 6.108265 9.413774 4.994757 3.992139 2.889145 2.200203 4.333224 2.767554 1.105513 5.423926 8.807080 10.445796 9.583245 7.110593 7.779085 11.235132 11.049411 6.606474 5.880146 9.203124 9.835859 5.604331 4.679098 4.696206 3.563340 3.198167 2.535782 3.109005 4.780197 4.513957 1.786884 1.783299 0.000000 10.770034 4.679252 4.507591 10.069405 11.173261 8.737924 12.467795 7.750325 12.124833 6.494890 5.689162 3.551401 4.756245 2.195071 4.077550 6.101000 1.105213 9.986365 11.270225 11.096661 9.051580 8.397413 13.303473 12.845000 7.587914 8.381012 12.230741 12.840476 5.995746 6.947025 5.369740 6.449488 3.814512 4.926203 4.813354 2.512408 2.539286 6.281916 6.939792 6.395236 0.000000 9.026358 3.169976 3.200738 8.363458 9.533205 7.071260 10.779378 6.010399 10.404191 4.820618 3.977560 2.892040 4.337360 2.201184 2.777828 5.426224 1.105572 8.263784 9.672506 9.519657 7.445375 6.806752 11.648770 11.133981 5.824211 6.629225 10.554268 11.092913 4.394437 5.386219 3.596782 4.788767 3.194089 4.520673 4.784297 3.109381 2.537818 5.622047 6.398146 5.437721 1.783791 0.000000 9.695508 3.618567 4.320579 8.986148 9.993565 7.551584 11.313140 6.717928 10.965338 5.322604 4.791882 2.851125 4.268743 2.200156 3.452679 5.319817 1.106026 9.070011 10.156674 9.784287 7.711413 7.203492 12.071587 11.806834 6.767913 7.391444 10.956132 11.752462 4.756488 5.595871 4.764656 5.641183 2.611036 4.803934 4.382043 2.559227 3.111276 5.222516 6.278633 5.618999 1.788636 1.786202 0.000000 1.1175853 0.1144247 0.1089913 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= 212 212 212 212 212 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 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= 11935 NPrTT= 59088 LenC2= 9593 LenP2D= 29787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.80D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.279719894018 -773.439270991077 -0.159551097059 -773.590885669980 -0.151614678903 -772.428299027333 1.162586642648 -773.598408398793 -1.170109371461 -773.729561234392 -0.131152835599 -773.730739366604 -0.001178132212 -773.731078874654 -0.000339508050 -773.731136393184 -0.000057518530 -773.731139019911 -0.000002626727 -773.731129029932 0.000009989978 -773.731129295677 -0.000000265744 -773.731129164288 0.000000131389 -773.731129415209 -0.000000250921 -773.731129420654 -0.000000005444 -773.731129421056 -0.000000000402 -773.731129421083 -0.000000000027 -773.731129421102 -0.000000000019 -773.731129421 18 7.710260083994e+02 -4.244510847523e+03 1.479690904586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 983040000 MDV= 676502968 LenX= 676502968 LenY= 676453243 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00780001e+00 5.00675216e-01 1.03435435e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 1 1 -0.017925995 -0.014928228 -0.014649526 -0.002599502 0.002821699 0.017862868 0.005580995 -0.006220455 -0.042306468 -0.011505625 0.019286815 0.012583986 0.001673733 0.008226621 0.010731554 -0.005271956 -0.003788987 -0.006691188 0.019105424 0.003311919 -0.004281578 -0.005620478 -0.000032029 0.003113395 0.014408134 -0.019979118 -0.002432069 -0.005523384 0.000767818 0.001537452 0.028213770 0.001511656 -0.006640132 -0.008859117 -0.001250981 -0.002942423 0.001049564 -0.003266863 -0.000280651 0.000671433 0.003305242 -0.001347678 -0.028684306 0.003654754 0.038784435 -0.000865927 -0.004987041 0.001980541 -0.001962199 0.004956430 0.000423971 -0.001217572 0.010307661 -0.005248587 0.000601652 0.005907810 0.001256063 -0.003931782 -0.002060087 0.005857918 0.002518117 -0.004492785 0.005320405 0.000000650 0.007153580 0.003276635 0.005246739 -0.002184688 0.002900834 0.003751980 0.003554255 -0.004264016 0.000498932 0.005417503 -0.006354498 0.004257070 -0.004805272 -0.003180273 0.003038740 -0.008654037 0.005431616 0.002124640 -0.003296662 -0.006917746 -0.001410527 0.006877218 0.002530395 0.000374638 -0.005789910 0.004047126 -0.000384194 0.002492521 -0.007509684 0.000546625 -0.004572223 -0.006196017 0.003979525 0.000948318 0.003950051 -0.002237547 0.002029490 -0.006652947 -0.005872444 0.002962364 0.003663930 -0.005482854 -0.002658237 0.004599674 -0.001627541 -0.004357133 -0.005677644 0.003670372 0.000313357 0.006466553 -0.002117460 -0.007142723 0.000614197 0.005809972 -0.000941879 -0.003870086 -0.003301330 0.006490610 -0.001545733 0.005741697 0.000790180 -0.004153336 0.003537338 0.002321519 0.006208683 0.042306468 0.008741271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.746482820948 -773.746650940866 -0.000168119918 -773.746649925449 0.000001015417 -773.746640592866 0.000009332583 -773.746640685610 -0.000000092744 -773.746640827954 -0.000000142344 -773.746640920570 -0.000000092616 -773.746640960866 -0.000000040296 -773.746640961549 -0.000000000683 -773.746640961600 -0.000000000051 -773.746640961608 -0.000000000008 -773.746640962 11 7.697803828229e+02 -4.198543700827e+03 1.457601804392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 983040000 MDV= 676502968 LenX= 676502968 LenY= 676453243 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796139 -18.749288 -18.747534 -10.014082 -9.945331 -9.942983 -9.936618 -9.908619 -9.902698 -9.901867 -9.894343 -9.894019 -9.893422 -9.892876 -9.890246 -9.879809 -9.879016 -0.995373 -0.919292 -0.917804 -0.740139 -0.728409 -0.710839 -0.690238 -0.675735 -0.644037 -0.617682 -0.582798 -0.543297 -0.534999 -0.534338 -0.520804 -0.505710 -0.480381 -0.448823 -0.448468 -0.435493 -0.427792 -0.409389 -0.396321 -0.391450 -0.382855 -0.380874 -0.371019 -0.366293 -0.355564 -0.353270 -0.347698 -0.342612 -0.337896 -0.332627 -0.314876 -0.308753 -0.307132 -0.304608 -0.299354 -0.292125 -0.289219 -0.285525 -0.284636 -0.280988 -0.277967 -0.274943 -0.256312 -0.247525 -0.215758 -0.190625 -0.036766 0.055775 0.065527 0.079922 0.082928 0.092533 0.095530 0.099781 0.103794 0.106842 0.111192 0.118181 0.130332 0.135740 0.137438 0.139241 0.145207 0.146909 0.152237 0.154014 0.159696 0.163015 0.165994 0.170210 0.175939 0.176281 0.181113 0.184769 0.190289 0.194158 0.201177 0.205544 0.209621 0.211812 0.216623 0.218383 0.221162 0.230435 0.230708 0.239729 0.242587 0.247339 0.257430 0.259382 0.266443 0.272472 0.273383 0.282250 0.283667 0.291236 0.308244 0.310615 0.312187 0.320549 0.325735 0.341795 0.343064 0.350223 0.355426 0.359926 0.372179 0.383712 0.392122 0.394447 0.406096 0.408516 0.420653 0.430697 0.435401 0.450346 0.458581 0.465381 0.470575 0.481534 0.487385 0.497699 0.502193 0.512621 0.514942 0.530156 0.532771 0.543553 0.585429 0.598256 0.610726 0.683654 0.700673 0.726093 0.751525 0.788009 0.841637 0.855232 0.861062 0.866124 0.875257 0.887077 0.899228 0.920396 0.923589 0.945656 0.957324 0.963002 0.979002 0.995993 1.000578 1.005350 1.023626 1.025649 1.041267 1.046642 1.049747 1.063259 1.068739 1.085644 1.100431 1.110201 1.118777 1.121485 1.129305 1.140282 1.147361 1.157730 1.163676 1.175739 1.189096 1.210646 1.225195 1.250241 1.269190 1.296089 1.315556 1.357022 1.413613 1.426454 1.517064 1.722641 1.751764 1.770551 22.413292 22.457483 22.511835 22.550348 22.555413 22.592722 22.593525 22.610506 22.648933 22.655805 22.660604 22.665864 22.680443 22.686260 41.529741 41.556216 41.566106 29.115496 29.116996 29.118229 15.956394 15.958784 15.959962 15.959624 15.957014 15.957610 15.956916 15.957157 15.958340 15.958347 15.956993 15.957957 15.957413 15.957406 2.484308 2.360238 2.813532 1.405953 1.416509 1.575751 1.500479 1.350755 1.561775 1.478604 1.546438 1.454281 1.393280 1.417752 1.337398 1.424381 1.734568 1.034146 1.168209 1.032471 1.158308 1.022233 1.841364 1.028096 1.572366 0.936169 1.164548 1.388489 1.266980 1.233848 1.264074 1.259459 1.294914 1.403801 1.301040 1.298841 1.284263 1.399936 1.237735 1.150432 1.085309 1.352253 1.377066 1.485472 1.455733 1.434658 2.085848 2.261886 2.389717 2.203883 2.300454 2.026323 1.842461 1.112673 1.344018 1.207178 1.199116 1.041108 1.129679 1.160940 1.073150 1.182636 1.379550 1.396772 1.208321 1.134862 1.169295 1.361425 1.319739 1.401557 1.035854 1.187886 1.010298 1.024890 1.127610 1.226330 1.265337 0.976907 1.287538 1.227074 1.590267 1.355007 1.235820 1.264407 1.619457 1.381888 1.309174 1.389350 1.507098 1.381836 1.508695 1.466258 1.386969 1.467607 1.274004 1.377704 1.303329 1.204090 1.558843 1.440528 1.207862 1.564883 1.825212 1.858589 1.408249 1.838793 1.916007 1.627115 1.923709 1.739347 2.203878 1.735247 1.465967 2.120229 1.742460 1.752340 2.440914 2.512886 2.333114 2.255977 1.978102 1.712513 2.096984 2.393033 2.592954 2.589861 1.799569 2.560659 2.028574 1.956170 2.121010 2.097011 1.835106 1.528603 1.535464 2.057376 2.454520 2.259879 2.615794 2.405933 2.944130 2.872196 2.798599 2.842026 2.795742 2.970334 2.907692 3.116557 2.867474 2.878650 2.987334 3.011406 2.911861 3.061749 3.034287 3.063838 3.034050 2.816512 2.597103 2.546722 2.842083 2.821474 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85934 0.94807 0.91324 1.09139 1.02612 1.27798 0.32914 0.26257 0.43879 1.13244 0.85922 0.95420 0.89800 0.97746 1.24555 1.18403 0.15656 0.46144 0.39597 1.13253 0.85916 0.97539 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0.18250 0.06146 1.17425 0.81436 0.72362 0.69354 0.90446 0.88422 0.91645 0.20097 0.16420 0.22352 1.17425 0.81436 0.72369 0.69309 0.91020 0.87614 0.91854 0.21003 0.15217 0.22717 0.51834 0.27667 0.51372 0.25476 0.51384 0.26954 0.51195 0.27894 0.51201 0.28867 0.51253 0.26255 0.51396 0.26115 0.51315 0.30244 0.51071 0.25504 0.51600 0.29439 0.51669 0.26253 0.51246 0.28241 0.51213 0.27386 0.51260 0.26165 0.51312 0.26089 0.51276 0.26373 0.51127 0.26723 0.51409 0.28449 0.51405 0.28408 0.51134 0.26718 0.51052 0.27844 0.51080 0.27361 0.51149 0.25962 0.51082 0.27379 0.51155 0.26073 0.51048 0.27805 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 O O O 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 H H -0.279062 -0.264854 -0.247683 -0.005805 -0.482169 -0.419860 -0.454197 -0.368379 -0.296650 -0.393265 -0.288510 -0.132846 -0.389523 -0.389640 0.220507 -0.699592 -0.699636 0.204987 0.231515 0.216621 0.209107 0.199326 0.224924 0.224897 0.184409 0.234257 0.189605 0.220773 0.205122 0.214011 0.225743 0.225989 0.223508 0.221502 0.201422 0.201864 0.221478 0.211041 0.215589 0.228897 0.215388 0.227715 0.211473 0.00000 9.56847996e-01 4.95474198e-01 1.09301886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4321 1.2594 2.7782 3.9012 -86.1327 -103.2796 -111.5955 3.1429 -2.8538 -2.4487 14.2033 -2.9437 -11.2596 3.1429 -2.8538 -2.4487 92.7418 -3.1484 5.8958 2.6464 5.3036 49.0007 18.7960 1.0591 -5.1554 -3.8590 -10500.2175 -1095.2078 -446.2155 -63.1838 -10.4711 -18.4102 -6.5237 -12.5229 -15.7059 -2047.1205 -2065.3098 -253.0650 -38.7182 10.9223 -12.9522 0 -773.746641 3.353E-9 2.833E-5 10.5597743,-2.1885558,-8.3712185,2.336675,-2.1217546,-1.8205395 C01 [X(C14H26O3)] 0.956848 0.4954742 1.0930189 @ 0.000058075 0.000067870 0.000038583 -0.000002056 0.000038849 0.000033403 0.000000703 0.000019511 -0.000098199 -0.000008917 -0.000119947 -0.000061082 -0.000013537 0.000024779 0.000039225 0.000000848 -0.000014311 0.000006156 0.000039914 0.000000316 -0.000038788 -0.000034693 -0.000015138 0.000013411 -0.000074386 -0.000004894 -0.000007532 0.000008317 0.000012006 0.000033900 0.000006767 -0.000025608 -0.000011179 -0.000042462 0.000094843 -0.000003193 0.000031818 -0.000027455 -0.000002753 -0.000012742 -0.000050650 -0.000017694 0.000016167 -0.000067903 0.000114074 -0.000003445 -0.000036198 0.000024816 0.000011624 0.000010521 0.000024142 -0.000012976 0.000047599 -0.000018902 -0.000006118 0.000005265 -0.000005145 -0.000003216 0.000009466 0.000014739 0.000002103 0.000002995 0.000014984 0.000003457 0.000018451 -0.000007225 -0.000004389 -0.000000875 -0.000004813 0.000005222 0.000016976 -0.000013409 0.000009690 0.000015310 -0.000020299 0.000000634 0.000001777 -0.000011432 0.000015902 -0.000019333 0.000032243 -0.000007815 -0.000001721 -0.000002675 -0.000004110 0.000005371 -0.000010926 0.000010971 -0.000002848 0.000006577 0.000006673 -0.000011310 -0.000026109 -0.000024077 -0.000005656 -0.000021894 0.000022712 -0.000014754 0.000000551 -0.000007262 0.000004942 -0.000003246 -0.000009416 0.000010965 0.000012002 -0.000002791 0.000008408 0.000000202 0.000006580 -0.000005103 -0.000009816 0.000009587 0.000008460 0.000007599 -0.000000265 0.000002723 0.000005561 0.000010104 0.000002130 -0.000002588 -0.000002345 0.000006371 -0.000007677 0.000000742 -0.000015231 -0.000020303 -0.000001592 0.000003033 0.000004711 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227196 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10924.inp" -scrdir="/scratch/" chk=000227196-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 000227196 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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| 0.000169 0.000034 0.049057 0.016054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.842348e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.4149265663 222 512 222 67 67 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.655698 0.000000 7.897421 2.329359 0.000000 1.500269 6.348846 7.767841 0.000000 2.433277 7.598196 9.191245 1.549838 0.000000 2.478077 4.999874 6.662509 1.536527 2.598941 0.000000 2.407293 8.643572 10.088859 2.435429 1.549543 3.769272 0.000000 3.019787 3.829716 5.223032 2.568655 3.971619 1.543759 4.927974 0.000000 1.481778 7.964633 9.305833 2.422023 2.398203 3.555725 1.541697 4.402890 0.000000 4.404078 2.432987 4.245123 3.943115 5.165809 2.567296 6.243808 1.545990 5.692921 0.000000 5.370707 1.496083 2.753526 5.112985 6.481351 3.923248 7.443209 2.544535 6.755195 1.528356 0.000000 9.039698 2.420253 2.474476 8.767490 9.990447 7.395609 11.048687 6.247094 10.329088 4.837588 3.807222 0.000000 9.774563 3.509302 3.064932 9.709809 10.967590 8.395183 11.897095 7.199789 11.017998 5.863682 4.759646 1.555570 0.000000 10.088370 3.491114 3.083651 9.664311 10.877334 8.301734 12.025849 7.159268 11.429622 5.793622 4.751323 1.556081 2.565738 0.000000 7.780483 1.397923 1.254599 7.554305 8.875147 6.283709 9.870765 4.990495 9.132504 3.732562 2.458242 1.524974 2.517186 2.518306 0.000000 9.161367 3.633011 3.639123 9.283201 10.503621 8.021834 11.302670 6.899040 10.297168 5.644977 4.703512 2.596101 1.543438 3.961460 3.066460 0.000000 9.829941 3.600805 3.678631 9.191131 10.315569 7.826281 11.578854 6.818140 11.171729 5.500437 4.691986 2.596863 3.961266 1.543416 3.073220 5.187693 0.000000 2.100143 6.545840 7.721938 1.110686 2.201464 2.179370 2.941919 2.770859 3.099113 4.238054 5.211777 8.946296 9.943000 9.718746 7.649020 9.645294 9.176976 0.000000 3.351202 8.058260 9.624695 2.215374 1.103261 3.151120 2.224260 4.490946 3.378949 5.650663 6.954045 10.427556 11.510193 11.186476 9.319552 11.169111 10.486549 2.424263 0.000000 2.963586 7.489129 9.286968 2.189845 1.107092 2.656470 2.192956 4.165490 2.809757 5.104361 6.535277 9.820314 10.783173 10.757010 8.829734 10.264021 10.210674 3.074565 1.789840 0.000000 2.696084 5.093097 6.951930 2.158839 2.827312 1.108698 3.870888 2.184013 3.491371 2.778815 4.215361 7.416511 8.316686 8.454036 6.436258 7.787153 8.083016 3.082915 3.575577 2.483306 0.000000 3.433856 5.154469 6.912903 2.165479 2.813897 1.110489 4.243228 2.185772 4.373763 2.833877 4.232158 7.471279 8.619827 8.222449 6.453403 8.401814 7.556679 2.557820 3.006832 2.782439 1.784599 0.000000 3.369421 9.471120 11.026723 3.411110 2.225888 4.589509 1.103816 5.857241 2.216356 7.075315 8.345602 11.851803 12.685111 12.859761 10.738955 12.033000 12.405474 3.993432 2.744455 2.466363 4.506888 4.978410 0.000000 2.836077 9.157117 10.426614 2.846764 2.194475 4.342336 1.105234 5.345363 2.186738 6.773683 7.865029 11.576430 12.449965 12.484282 10.320990 11.922450 11.999560 2.939598 2.471058 3.093066 4.666500 4.763949 1.793171 0.000000 3.437907 4.144545 5.183297 2.827060 4.266558 2.178668 5.226677 1.110349 4.870677 2.186667 2.764894 6.485963 7.521414 7.207583 5.139680 7.404688 6.750327 2.573620 4.574177 4.675152 3.097252 2.513707 6.234674 5.431750 0.000000 2.609567 4.152475 5.293424 2.754830 4.223896 2.165642 4.858031 1.106948 4.020138 2.190558 2.806594 6.509075 7.255785 7.552321 5.194372 6.782405 7.413383 3.013779 4.917284 4.475971 2.544723 3.088091 5.803574 5.261486 1.778170 0.000000 2.131072 7.944831 9.440518 2.998507 2.839256 3.760416 2.198985 4.669688 1.110541 5.747251 6.874963 10.243743 10.864148 11.428809 9.153462 10.036920 11.236755 3.894418 3.904629 2.814064 3.356371 4.590323 2.461874 3.093108 5.343282 4.275383 0.000000 2.095878 8.609979 9.752916 3.283745 3.372618 4.475105 2.230135 5.098965 1.103430 6.437239 7.342660 10.944510 11.543539 12.067842 9.692505 10.776540 11.886049 3.729710 4.245074 3.885191 4.473539 5.344640 2.776894 2.458092 5.477663 4.543090 1.803478 0.000000 5.021988 2.659205 4.602432 4.252499 5.295875 2.795985 6.562522 2.190546 6.249115 1.107668 2.161180 4.884638 6.113837 5.627539 3.958941 6.097464 5.065780 4.489998 5.600676 5.170268 3.077989 2.609037 7.348332 7.086893 2.561526 3.107660 6.317093 7.087682 0.000000 4.507862 2.630517 4.665404 4.228947 5.301295 2.821577 6.304678 2.184718 5.634309 1.107103 2.160485 4.878142 5.741828 6.027281 3.979763 5.285114 5.894838 4.767104 5.923792 5.043997 2.577777 3.210303 7.025426 6.980743 3.101746 2.529087 5.475055 6.405950 1.778942 0.000000 5.703975 2.125103 2.636278 5.322479 6.731111 4.271574 7.721081 2.850913 7.152449 2.202419 1.105856 4.111094 5.172429 4.734612 2.684891 5.377642 4.496218 5.190484 7.067504 6.925154 4.801412 4.449545 8.686829 8.006607 2.617778 3.223400 7.424682 7.701469 2.530024 3.101760 0.000000 5.220017 2.122006 2.763489 5.274465 6.710742 4.268447 7.472299 2.819561 6.587432 2.198970 1.106017 4.141647 4.761300 5.240827 2.747848 4.464642 5.449289 5.399880 7.303743 6.812543 4.481935 4.815096 8.387054 7.878682 3.119311 2.629168 6.692555 7.040058 3.101023 2.543759 1.789731 0.000000 8.860877 2.392198 3.319446 8.521535 9.628625 7.072045 10.740322 6.102799 10.073935 4.595596 3.887911 1.106404 2.187995 2.187319 2.139651 2.811310 2.806969 8.806962 10.068684 9.347279 6.976510 7.084152 11.472890 11.347609 6.472149 6.448265 9.903179 10.767666 4.527751 4.471427 4.367435 4.349788 0.000000 10.080731 3.976234 2.809953 10.071404 11.411559 8.841708 12.288555 7.529576 11.375612 6.313240 5.028215 2.175597 1.107250 2.794534 2.740599 2.183677 4.254222 10.208345 11.943647 11.323736 8.862376 9.108614 13.132531 12.764665 7.733191 7.515925 11.301879 11.825587 6.629478 6.323535 5.273827 4.912848 3.090217 0.000000 10.745950 4.386070 4.068783 10.633298 11.836152 9.267903 12.810395 8.144772 11.960461 6.744074 5.734535 2.168313 1.107878 2.732691 3.462281 2.182264 4.166284 10.896922 12.360472 11.589991 9.141266 9.426974 13.563978 13.398995 8.486186 8.255757 11.759247 12.521962 6.889162 6.567921 6.140994 5.815251 2.535908 1.781194 0.000000 11.018982 4.373550 4.080012 10.596301 11.759881 9.190457 12.926263 8.112716 12.322906 6.688631 5.728924 2.168068 2.728836 1.107869 3.462435 4.166091 2.181823 10.705625 12.078770 11.570207 9.262700 9.087676 13.721634 13.431461 8.225732 8.505169 12.257941 12.983313 6.487706 6.808251 5.797409 6.193631 2.537431 3.062547 2.428038 0.000000 10.381109 3.957013 2.827050 10.022899 11.320240 8.748597 12.408808 7.486356 11.770745 6.244159 5.016254 2.176157 2.797647 1.107333 2.738898 4.254371 2.184669 9.984967 11.627048 11.294580 8.987563 8.728794 13.297029 12.793389 7.423213 7.798517 11.842136 12.333974 6.179460 6.580632 4.840137 5.375469 3.089830 2.569260 3.072758 1.780995 0.000000 9.008543 3.649841 4.286484 9.077414 10.185338 7.752206 11.024635 6.797465 10.062831 5.470274 4.801083 2.852982 2.201059 4.273440 3.446782 1.106019 5.322754 9.543177 10.861119 9.836959 7.395423 8.088279 11.682135 11.724103 7.421886 6.750646 9.709223 10.617192 5.847482 4.942279 5.607209 4.687520 2.618509 3.111160 2.559938 4.388770 4.808042 0.000000 9.950264 4.712479 4.464757 10.181719 11.405136 8.971955 12.123953 7.845510 11.040521 6.658702 5.701950 3.550771 2.195116 4.756712 4.070899 1.105202 6.101130 10.560269 12.115670 11.162176 8.697585 9.410483 12.837550 12.748539 8.364682 7.632777 10.744459 11.456027 7.166230 6.256295 6.362232 5.342146 3.818763 2.537258 2.513876 4.812822 4.927288 1.788344 0.000000 8.258624 3.208589 3.148857 8.471933 9.749204 7.300138 10.470617 6.108265 9.413773 4.994757 3.992139 2.889146 2.200203 4.333224 2.767554 1.105513 5.423926 8.807080 10.445796 9.583245 7.110593 7.779085 11.235132 11.049411 6.606473 5.880147 9.203124 9.835859 5.604332 4.679098 4.696206 3.563341 3.198168 2.535783 3.109005 4.780197 4.513958 1.786884 1.783299 0.000000 10.770035 4.679252 4.507591 10.069405 11.173261 8.737924 12.467796 7.750326 12.124833 6.494891 5.689162 3.551401 4.756245 2.195072 4.077551 6.101000 1.105213 9.986366 11.270225 11.096661 9.051581 8.397414 13.303473 12.845001 7.587915 8.381013 12.230743 12.840476 5.995746 6.947026 5.369740 6.449489 3.814512 4.926203 4.813354 2.512408 2.539287 6.281917 6.939793 6.395238 0.000000 9.026358 3.169976 3.200738 8.363458 9.533205 7.071260 10.779378 6.010399 10.404191 4.820618 3.977561 2.892039 4.337360 2.201184 2.777828 5.426223 1.105572 8.263785 9.672506 9.519657 7.445375 6.806752 11.648770 11.133981 5.824212 6.629225 10.554269 11.092914 4.394437 5.386219 3.596782 4.788767 3.194088 4.520672 4.784297 3.109381 2.537818 5.622047 6.398146 5.437721 1.783792 0.000000 9.695508 3.618567 4.320579 8.986148 9.993565 7.551583 11.313139 6.717928 10.965338 5.322604 4.791882 2.851125 4.268743 2.200156 3.452679 5.319817 1.106027 9.070011 10.156674 9.784286 7.711412 7.203492 12.071586 11.806834 6.767913 7.391444 10.956132 11.752462 4.756488 5.595871 4.764655 5.641183 2.611036 4.803935 4.382043 2.559227 3.111276 5.222516 6.278634 5.618999 1.788637 1.786201 0.000000 C14H26O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,8,10,7,6,5,11,9,12,4,15,3,1,2/E:(1,2)(3,4)/CRV:14.3,15.1/rA:43OOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s1s7;s8;s2s10;;s12;s12;s2s3s12;s13;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1175854 0.1144247 0.1089913 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= 11935 NPrTT= 59088 LenC2= 9593 LenP2D= 29787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.80D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.323605349126 -773.468049316769 -0.144443967643 -773.566786501551 -0.098737184781 -772.766980532066 0.799805969485 -773.669769302833 -0.902788770767 -773.732108234369 -0.062338931536 -773.746061240633 -0.013953006264 -773.746552242977 -0.000491002344 -773.746624643153 -0.000072400176 -773.746627882715 -0.000003239562 -773.746648383564 -0.000020500849 -773.746648568785 -0.000000185220 -773.746648509204 0.000000059581 -773.746648734966 -0.000000225762 -773.746648747349 -0.000000012383 -773.746648747916 -0.000000000566 -773.746648747963 -0.000000000047 -773.746648747968 -0.000000000005 -773.746648748 18 7.697803666012e+02 -4.198543803651e+03 1.457601861735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925099. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 1.50D+02 4.18D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 4.41D+01 2.09D+00. 129 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.75D-02 2.87D-02. 129 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.31D-05 4.51D-04. 54 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.78D-09 3.71D-06. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.46D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.395 2.654 148.200 -0.951 1.021 133.774 256.131 2.078 226.503 -8.188 5.278 251.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519.100S Mon Jan 8 04:28:23 2018 -18.79614 -18.74929 -18.74753 -10.01408 -9.94533 -9.94298 -9.93662 -9.90862 -9.90270 -9.90186 -9.89435 -9.89402 -9.89342 -9.89288 -9.89025 -9.87981 -9.87901 -0.99537 -0.91929 -0.91780 -0.74014 -0.72841 -0.71084 -0.69024 -0.67573 -0.64404 -0.61768 -0.58280 -0.54330 -0.53500 -0.53434 -0.52080 -0.50571 -0.48038 -0.44882 -0.44847 -0.43549 -0.42779 -0.40939 -0.39632 -0.39145 -0.38285 -0.38087 -0.37102 -0.36629 -0.35556 -0.35327 -0.34770 -0.34261 -0.33790 -0.33263 -0.31488 -0.30875 -0.30713 -0.30461 -0.29935 -0.29213 -0.28922 -0.28552 -0.28464 -0.28099 -0.27797 -0.27494 -0.25631 -0.24752 -0.21576 -0.19062 -0.03677 0.05578 0.06553 0.07992 0.08293 0.09253 0.09553 0.09978 0.10379 0.10684 0.11119 0.11818 0.13033 0.13574 0.13744 0.13924 0.14521 0.14691 0.15224 0.15401 0.15970 0.16302 0.16600 0.17021 0.17594 0.17628 0.18112 0.18477 0.19029 0.19416 0.20118 0.20554 0.20962 0.21181 0.21662 0.21838 0.22116 0.23043 0.23071 0.23973 0.24259 0.24734 0.25743 0.25938 0.26644 0.27247 0.27338 0.28225 0.28367 0.29124 0.30825 0.31062 0.31219 0.32055 0.32574 0.34180 0.34306 0.35023 0.35543 0.35993 0.37218 0.38371 0.39212 0.39445 0.40610 0.40852 0.42065 0.43070 0.43540 0.45035 0.45858 0.46538 0.47058 0.48154 0.48738 0.49770 0.50219 0.51263 0.51495 0.53015 0.53277 0.54355 0.58543 0.59826 0.61072 0.68365 0.70067 0.72609 0.75153 0.78800 0.84164 0.85523 0.86106 0.86613 0.87526 0.88708 0.89922 0.92040 0.92359 0.94565 0.95733 0.96300 0.97900 0.99599 1.00058 1.00535 1.02362 1.02565 1.04127 1.04664 1.04975 1.06326 1.06874 1.08565 1.10043 1.11020 1.11878 1.12149 1.12930 1.14028 1.14736 1.15773 1.16368 1.17574 1.18910 1.21065 1.22520 1.25024 1.26919 1.29609 1.31555 1.35702 1.41361 1.42645 1.51707 1.72263 1.75176 1.77055 22.41329 22.45748 22.51183 22.55035 22.55541 22.59272 22.59352 22.61050 22.64893 22.65581 22.66060 22.66586 22.68044 22.68626 41.52974 41.55622 41.56611 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 O O O 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 H H -0.279061 -0.264853 -0.247668 -0.005782 -0.482168 -0.419871 -0.454137 -0.368397 -0.296712 -0.393292 -0.288503 -0.132854 -0.389508 -0.389661 0.220495 -0.699545 -0.699615 0.204981 0.231508 0.216618 0.209112 0.199327 0.224914 0.224884 0.184417 0.234263 0.189627 0.220780 0.205126 0.214019 0.225745 0.225986 0.223508 0.221504 0.201417 0.201874 0.221478 0.211026 0.215577 0.228882 0.215387 0.227708 0.211464 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 O O O C C C C C C C C C C C C C C -0.279061 -0.264853 -0.247668 0.199199 -0.034042 -0.011431 -0.004340 0.050283 0.113695 0.025852 0.163228 0.090654 0.033414 0.033691 0.220495 -0.044060 -0.045055 0.00000 9.54553959e-01 -5.29599977e-01 -1.07896251e+00 2.00394572e+02 2.65404500e+00 1.48200399e+02 -9.50902770e-01 1.02084366e+00 1.33774041e+02 -0.0004 0.0005 0.0009 2.7703 4.0637 10.1803 16.1202 24.9340 29.6785 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 15.7147 24.4920 29.2797 41.8830 50.2649 62.7036 81.5469 85.5961 100.6463 114.1859 130.2475 144.5971 151.5176 191.8950 205.1600 217.2761 227.4880 254.8770 259.4587 302.8526 359.8662 370.9679 411.4546 415.2187 466.2023 501.1358 568.3091 630.6075 640.1392 704.3979 724.9879 755.0121 776.8148 788.6067 802.5793 851.6005 856.8902 870.9152 879.6281 903.9938 918.1769 924.2518 925.2627 935.8333 1005.6519 1018.0940 1018.1166 1033.3995 1046.3489 1047.8621 1061.2608 1074.9770 1090.9951 1099.4967 1103.4458 1112.4338 1119.2769 1139.2094 1148.2114 1154.7059 1166.4348 1169.2257 1217.8685 1236.4625 1242.4998 1245.2379 1257.3299 1273.3657 1274.8492 1278.1971 1290.6023 1301.7202 1310.3380 1314.7413 1326.6216 1330.8514 1338.1769 1345.2987 1356.6999 1366.0246 1377.5063 1394.3082 1394.6668 1444.6766 1459.5977 1463.3594 1466.5784 1467.9153 1470.2523 1473.6311 1477.7373 1478.2738 1483.0648 1484.2631 1486.9663 1489.7765 1630.8056 2955.7584 2960.0141 2960.3041 2965.8444 2977.0736 2977.8664 2980.8608 2985.6752 2986.3419 2997.5070 3000.9445 3011.6900 3014.3619 3015.6347 3030.4787 3034.2226 3045.4757 3050.3169 3061.7440 3072.0849 3074.7020 3075.2845 3075.7905 3076.1816 3077.8337 3087.3480 3.6157 3.0494 4.9912 3.8565 4.0959 2.9323 2.4432 2.1645 2.5116 2.9226 2.3836 3.1174 1.9169 2.0815 2.4143 2.5811 1.7743 1.4270 1.8940 2.8840 3.5716 3.4978 3.5898 2.7314 2.4997 3.7755 1.9885 2.7659 3.2204 3.7611 1.3834 1.5736 1.3009 2.3583 1.5038 1.6007 2.0543 3.3151 1.4168 2.0500 1.5408 2.5131 2.1694 3.0409 2.3230 1.7148 2.4959 2.9259 2.1618 1.4893 3.1071 2.3653 2.4032 2.4696 2.1157 2.0412 2.3652 1.7820 1.5011 2.4609 1.3579 1.4699 1.3399 1.2676 1.2845 1.2763 1.2835 1.2774 1.1660 1.1162 1.1285 1.2902 1.1947 1.3112 1.4440 1.3593 1.3124 1.3261 1.4991 1.6932 1.6226 1.2107 1.2154 1.0858 1.0767 1.0888 1.0750 1.0773 1.0987 1.0880 1.0487 1.0503 1.0524 1.0487 1.0941 1.0919 9.0491 1.0696 1.0811 1.0608 1.0658 1.0361 1.0355 1.0598 1.0602 1.0602 1.0631 1.0571 1.0623 1.0863 1.0938 1.1014 1.1015 1.0990 1.1038 1.0969 1.1004 1.1064 1.1014 1.1001 1.0991 1.1007 1.1056 0.0005 0.0011 0.0025 0.0040 0.0061 0.0068 0.0096 0.0093 0.0150 0.0225 0.0238 0.0384 0.0259 0.0452 0.0599 0.0718 0.0541 0.0546 0.0751 0.1559 0.2725 0.2836 0.3581 0.2775 0.3201 0.5586 0.3784 0.6480 0.7775 1.0995 0.4284 0.5285 0.4625 0.8641 0.5707 0.6840 0.8887 1.4815 0.6459 0.9871 0.7653 1.2649 1.0943 1.5691 1.3842 1.0472 1.5243 1.8409 1.3945 0.9635 2.0618 1.6104 1.6853 1.7590 1.5178 1.4883 1.7458 1.3626 1.1660 1.9332 1.0886 1.1840 1.1709 1.1418 1.1684 1.1660 1.1955 1.2204 1.1165 1.0744 1.1075 1.2881 1.2086 1.3353 1.4973 1.4185 1.3846 1.4140 1.6258 1.8616 1.8140 1.3868 1.3929 1.3352 1.3515 1.3738 1.3623 1.3678 1.3993 1.3921 1.3492 1.3523 1.3638 1.3613 1.4253 1.4278 14.1795 5.5054 5.5807 5.4770 5.5237 5.4102 5.4103 5.5484 5.5681 5.5706 5.6277 5.6091 5.6771 5.8155 5.8607 5.9597 5.9750 6.0054 6.0512 6.0581 6.1188 6.1626 6.1373 6.1320 6.1281 6.1435 6.2092 0.2918 0.1538 0.3936 1.7494 2.9446 1.9602 0.3224 0.2570 0.9033 1.2464 0.8617 1.0195 0.0462 0.6364 3.1683 5.2198 1.3762 1.1839 3.0949 4.5644 9.7178 6.5964 0.3442 1.6462 1.4843 1.9334 1.3399 0.9876 0.9538 4.0441 3.2619 11.9191 1.0160 18.8222 4.9304 7.0751 15.6772 3.1580 3.6132 12.5869 6.8530 6.8533 2.0255 51.2254 63.5157 1.8454 5.3218 1.2342 47.2514 11.0885 6.9841 32.3900 53.8112 3.6255 145.3939 3.3045 133.7473 1.2903 1.3284 65.8730 1.5242 7.1500 1.8784 6.7913 1.4909 0.3468 25.9976 1.6651 0.0717 0.9501 2.5606 7.1590 0.7468 1.0775 2.1811 7.6646 9.6886 19.6621 17.5571 3.2788 3.5014 13.6130 10.2319 2.7167 1.1384 9.2651 2.3207 15.3792 11.0700 1.9029 3.0677 21.2591 11.6665 15.0111 17.1268 2.0565 145.4164 103.5008 1.3508 11.9717 38.7595 46.0079 15.9412 0.4154 63.3560 21.6880 32.9464 30.6849 29.0344 7.6864 23.1156 5.6660 0.0558 10.1034 22.0090 44.9855 16.8033 96.8740 7.3927 16.4125 64.4737 116.6206 66.8030 8 8 8 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 1 1 -0.04 0.02 0.03 0.00 -0.10 0.01 0.01 -0.06 0.01 0.01 0.02 -0.01 0.02 0.09 -0.03 0.01 -0.01 -0.01 -0.02 0.12 -0.02 0.00 -0.08 0.00 -0.07 0.08 0.02 0.00 -0.07 0.00 0.00 -0.14 0.01 0.01 0.01 0.00 0.12 0.08 -0.04 -0.09 0.09 0.03 0.01 -0.06 0.01 0.23 0.00 -0.06 -0.20 0.03 0.06 0.03 -0.01 -0.03 0.06 0.10 -0.05 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