Gaussian 09 GINC-KIMIK2125 CBGUSER 000074686 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16893.inp" -scrdir="/scratch/" chk=000074686.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074686 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 40 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 38 39 1.4138 0.9719 1.5475 1.5487 1.5321 1.0992 1.5365 1.0921 1.0977 1.535 1.093 1.098 1.538 1.0979 1.0927 1.5353 1.0976 1.0879 1.537 1.0969 1.0971 1.536 1.0978 1.097 1.5318 1.0951 1.0972 1.5393 1.0934 1.0989 1.5309 1.0965 1.087 1.5311 1.0976 1.0975 1.0973 1.0948 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 1 2 2 38 1 2 2 2 2 2 2 3 3 3 3 3 3 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 40 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 38 39 38 39 39 107.9137 114.3145 111.0925 106.0992 109.9592 107.5463 107.4739 115.3168 108.3139 109.5529 111.0883 108.1053 103.8432 113.5866 109.6118 108.7162 110.844 107.9031 105.8512 114.4658 108.1301 111.6712 107.8633 109.293 104.8998 114.3855 108.0267 110.8879 107.8468 109.5408 105.7347 115.8993 108.8702 108.1965 108.4676 108.587 106.4194 117.0028 107.5727 108.789 107.9133 108.9852 106.0346 113.8931 109.1128 108.7511 110.3182 108.8005 105.6246 116.5637 111.2888 106.7099 110.6367 105.9405 104.7937 111.9845 109.7359 109.8148 109.8437 109.1091 106.1835 117.619 107.8033 108.4648 108.3206 108.0885 105.9571 113.5482 108.6683 111.1247 108.764 108.8534 105.55 108.3082 107.5036 109.6437 110.4186 113.0694 107.7554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 40 40 40 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 38 39 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 38 39 1 38 39 1 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 80.6905 -159.9909 -43.1132 65.9867 -59.1722 -171.8164 -59.1654 175.6757 63.0315 -175.6717 59.1694 -53.4748 61.5285 -63.0646 -178.3337 -172.7234 62.6835 -52.5856 -55.9877 179.4191 64.1501 -60.478 -177.9435 61.2438 171.9621 54.4966 -66.3161 55.1812 -62.2844 176.9029 -148.9566 90.8052 -24.1084 -25.2469 -145.4851 99.6013 88.0741 -32.1641 -147.0777 -177.3319 62.5762 -52.8555 -53.4054 -173.4973 71.071 62.0711 -58.0208 -173.4525 60.1587 -62.3956 -177.6603 -179.4548 57.9909 -57.2738 -65.9363 171.5094 56.2447 65.1241 -56.4427 -170.8858 -174.6838 63.7494 -50.6937 -60.0651 178.3681 63.9249 55.7704 -67.9711 177.2788 178.537 54.7955 -59.9546 -66.2034 170.0551 55.305 84.1183 -44.0311 -157.8031 -154.493 77.3577 -36.4143 -39.772 -167.9213 78.3066 -161.3481 76.3924 -39.9676 -38.2614 -160.5209 83.1191 77.1709 -45.0886 -161.4486 -60.9661 176.3081 61.9998 67.4995 -55.2263 -169.5346 -179.4635 57.8107 -56.4976 163.669 -75.158 40.5568 -74.1329 47.04 162.7548 41.8829 163.0558 -81.2294 -56.8591 -177.9785 67.4906 65.6028 -55.5165 -170.0475 179.984 58.8646 -55.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8841 LenP2D= 29354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.47D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00274 0.00291 0.00335 0.00337 0.00370 0.00459 0.00463 0.00827 0.00889 0.01085 0.01685 0.02056 0.03035 0.03196 0.03251 0.03309 0.03362 0.03467 0.03518 0.03836 0.03853 0.04307 0.04517 0.04574 0.04658 0.04686 0.04722 0.04743 0.04767 0.04803 0.04861 0.04918 0.05048 0.05450 0.05590 0.05721 0.05941 0.07539 0.08472 0.08513 0.08586 0.08609 0.08625 0.08667 0.08702 0.08800 0.08955 0.09062 0.09096 0.09112 0.10492 0.11807 0.12376 0.12415 0.12498 0.12513 0.12637 0.12737 0.12778 0.13019 0.14010 0.14823 0.15054 0.15979 0.16705 0.18696 0.20890 0.21899 0.21935 0.22766 0.23045 0.23686 0.25712 0.27370 0.27739 0.28153 0.28331 0.28754 0.28795 0.28922 0.28993 0.29238 0.29438 0.29909 0.30284 0.31305 0.33651 0.33799 0.33852 0.33895 0.33932 0.33947 0.33956 0.33960 0.33973 0.33992 0.34006 0.34017 0.34034 0.34084 0.34195 0.34227 0.34300 0.34344 0.34487 0.34531 0.34618 0.34711 0.35226 0.35640 0.36332 0.38743 0.52749 RFO step: Lambda=-3.16125606D-07. 1 2 3 0.00174007 0.00000184 0.00000000 0.00000131 0.00000031 0.00000031 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 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 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 D117 D118 D119 D120 2.78375 1.87095 2.94702 2.94401 2.92356 2.09941 2.94043 2.08759 2.09642 2.92523 2.09500 2.09889 2.94011 2.09695 2.09118 2.93972 2.09792 2.08622 2.93685 2.09681 2.09667 2.94110 2.09812 2.09782 2.92620 2.09558 2.09532 2.94107 2.09307 2.09601 2.92521 2.09635 2.08552 2.93144 2.09845 2.09754 2.09658 2.09437 2.08570 2.10163 1.89861 1.98183 1.95538 1.86477 1.91011 1.87867 1.86741 2.02132 1.88037 1.90055 1.91068 1.91325 1.82755 1.99584 1.90906 1.89467 1.91820 1.89504 1.84477 1.99803 1.92142 1.91759 1.88606 1.89605 1.83753 2.00105 1.88922 1.91470 1.88850 1.91391 1.85008 2.00679 1.90617 1.88985 1.89392 1.90557 1.85573 2.04945 1.87826 1.89651 1.88813 1.89290 1.84863 1.99938 1.90483 1.89942 1.89466 1.91798 1.84091 2.04099 1.91640 1.87989 1.91944 1.85966 1.83499 1.98313 1.92130 1.89607 1.91893 1.88959 1.84960 2.04381 1.87959 1.89137 1.89716 1.89146 1.85136 1.99320 1.91528 1.90157 1.89805 1.90500 1.84491 1.98236 1.81489 1.93024 1.92011 1.92479 1.88648 1.15466 -3.04155 -1.02029 1.15104 -0.99439 -2.96720 -1.02396 3.11380 1.14099 -3.06373 1.07402 -0.89878 1.11370 -1.04592 -3.05087 -2.97029 1.15327 -0.85167 -0.94670 -3.10632 1.17193 -1.00698 -3.03298 1.17090 3.06195 1.03596 -1.04335 1.03120 -0.99479 -3.07409 -2.61570 1.53895 -0.47700 -0.48631 -2.61484 1.65239 1.50915 -0.61938 -2.63533 -3.09645 1.07704 -0.93424 -0.94174 -3.05144 1.22047 1.06832 -1.04138 -3.05265 1.03265 -1.10070 -3.11448 -3.10281 1.04702 -0.96676 -1.11769 3.03214 1.01836 1.13552 -0.99814 -2.99248 -3.03757 1.11195 -0.88238 -1.02712 3.12241 1.12808 0.97614 -1.15197 3.13054 3.11608 0.98798 -1.01270 -1.15143 3.00364 1.00297 1.45291 -0.74929 -2.73851 -2.70170 1.37929 -0.60993 -0.70411 -2.90631 1.38766 -2.81846 1.30391 -0.71419 -0.68482 -2.84563 1.41946 1.32031 -0.84050 -2.85860 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0.00027 -0.00009 -0.00002 -0.00016 -0.00053 -0.00046 -0.00012 -0.00048 -0.00042 0.00110 0.00106 0.00100 0.00069 0.00065 0.00059 0.00074 0.00070 0.00064 -0.00063 -0.00053 -0.00056 -0.00038 -0.00027 -0.00030 -0.00017 -0.00006 -0.00009 -0.00010 -0.00028 -0.00034 -0.00008 -0.00027 -0.00032 -0.00004 -0.00022 -0.00028 2.78307 1.87100 2.94701 2.94357 2.92380 2.09957 2.94069 2.08761 2.09652 2.92529 2.09511 2.09895 2.94022 2.09687 2.09129 2.93987 2.09790 2.08630 2.93676 2.09690 2.09672 2.94124 2.09819 2.09787 2.92626 2.09561 2.09533 2.94112 2.09312 2.09599 2.92536 2.09639 2.08566 2.93146 2.09851 2.09759 2.09660 2.09443 2.08577 2.10178 1.89862 1.98178 1.95506 1.86488 1.91052 1.87884 1.86706 2.02102 1.88047 1.90066 1.91046 1.91350 1.82764 1.99571 1.90924 1.89473 1.91783 1.89530 1.84478 1.99826 1.92133 1.91714 1.88622 1.89606 1.83765 2.00088 1.88925 1.91460 1.88850 1.91406 1.85019 2.00673 1.90653 1.88975 1.89408 1.90525 1.85569 2.04932 1.87834 1.89648 1.88833 1.89282 1.84862 1.99910 1.90485 1.89968 1.89429 1.91831 1.84098 2.04092 1.91621 1.88012 1.91932 1.85980 1.83502 1.98305 1.92138 1.89574 1.91920 1.88957 1.84966 2.04380 1.87958 1.89139 1.89720 1.89139 1.85141 1.99323 1.91541 1.90133 1.89803 1.90507 1.84494 1.98178 1.81509 1.93067 1.92023 1.92473 1.88639 1.15545 -3.04080 -1.01934 1.14904 -0.99598 -2.96900 -1.02622 3.11196 1.13894 -3.06547 1.07270 -0.90032 1.11191 -1.04728 -3.05236 -2.97221 1.15179 -0.85329 -0.94871 -3.10791 1.17020 -1.00853 -3.03450 1.16945 3.06039 1.03442 -1.04481 1.02942 -0.99655 -3.07579 -2.61619 1.53815 -0.47765 -0.48706 -2.61591 1.65149 1.50854 -0.62031 -2.63611 -3.09767 1.07592 -0.93545 -0.94309 -3.05269 1.21912 1.06692 -1.04268 -3.05405 1.03607 -1.09773 -3.11160 -3.09922 1.05017 -0.96370 -1.11387 3.03553 1.02166 1.13684 -0.99706 -2.99139 -3.03633 1.11296 -0.88138 -1.02566 3.12363 1.12929 0.97483 -1.15262 3.12966 3.11532 0.98787 -1.01304 -1.15233 3.00341 1.00250 1.45310 -0.74871 -2.73800 -2.70133 1.38004 -0.60925 -0.70371 -2.90552 1.38837 -2.81819 1.30383 -0.71421 -0.68498 -2.84616 1.41900 1.32019 -0.84098 -2.85902 -1.06709 3.07331 1.07762 1.13318 -1.00961 -3.00529 3.11323 0.97044 -1.02524 2.87175 -1.27522 0.73702 -1.24907 0.88713 2.89938 0.76430 2.90051 -1.37043 -0.99044 -3.13611 1.14225 1.14326 -1.00241 -3.00724 -3.13516 1.00236 -1.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.008049 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.421571e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 40 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 13 34 35 36 37 38 39 1.4731 0.9901 1.5595 1.5579 1.5471 1.111 1.556 1.1047 1.1094 1.548 1.1086 1.1107 1.5558 1.1097 1.1066 1.5556 1.1102 1.104 1.5541 1.1096 1.1095 1.5564 1.1103 1.1101 1.5485 1.1089 1.1088 1.5563 1.1076 1.1092 1.548 1.1093 1.1036 1.5512 1.1105 1.11 1.1095 1.1083 1.1037 1.1121 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 13 13 34 11 11 11 12 12 36 1 1 1 2 2 38 1 2 2 2 2 2 2 3 3 3 3 3 3 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 40 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 2 38 39 38 39 39 108.7824 113.5504 112.035 106.8432 109.4413 107.6398 106.9946 115.813 107.7374 108.8935 109.4739 109.6212 104.7108 114.3529 109.381 108.5566 109.9045 108.5778 105.6978 114.4785 110.0891 109.8696 108.0631 108.6357 105.2828 114.6518 108.2446 109.7042 108.2032 109.6591 106.0019 114.9803 109.2158 108.2805 108.5137 109.1812 106.3252 117.425 107.6164 108.6619 108.182 108.4554 105.9189 114.5558 109.1386 108.8288 108.5561 109.8922 105.4766 116.9401 109.8014 107.71 109.9761 106.5505 105.137 113.6248 110.0825 108.6365 109.9466 108.2653 105.9744 117.1019 107.6925 108.3677 108.6992 108.3728 106.0752 114.2022 109.7372 108.9519 108.7502 109.1484 105.7056 113.581 103.9854 110.5946 110.0144 110.2821 108.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D116 D117 D118 D119 40 40 40 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 38 39 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 38 39 1 38 39 1 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 66.1571 -174.268 -58.4586 65.9497 -56.9744 -170.0079 -58.6683 178.4076 65.3742 -175.5389 61.537 -51.4964 63.8102 -59.9269 -174.8017 -170.1852 66.0777 -48.7971 -54.2417 -177.9788 67.1464 -57.696 -173.7768 67.0879 175.4368 59.356 -59.7793 59.0835 -56.9973 -176.1326 -149.8687 88.1755 -27.3301 -27.8636 -149.8194 94.675 86.4679 -35.4879 -150.9935 -177.4136 61.7097 -53.5278 -53.9578 -174.8345 69.928 61.2099 -59.6667 -174.9042 59.1666 -63.0657 -178.4467 -177.778 59.9897 -55.3912 -64.0389 173.7288 58.3479 65.0604 -57.1894 -171.4562 -174.0401 63.7101 -50.5567 -58.8494 178.9007 64.634 55.9285 -66.0032 179.3665 178.5385 56.6068 -58.0235 -65.9722 172.0961 57.4658 83.2454 -42.9313 -156.9052 -154.7959 79.0274 -34.9465 -40.3425 -166.5192 79.5069 -161.4859 74.7088 -40.9199 -39.2371 -163.0424 81.3289 75.6482 -48.1571 -163.7858 -61.2028 176.0266 61.6858 64.8873 -57.8833 -172.2241 178.3327 55.5621 -58.7787 164.5757 -73.0345 42.2603 -71.5452 50.8446 166.1395 43.8008 166.1906 -78.5146 -56.7427 -179.6701 65.4651 65.5087 -57.4187 -172.2835 -179.6287 57.444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388921 0.000000 2.897082 1.547535 0.000000 3.750209 1.548688 2.601329 0.000000 3.568292 2.605599 1.536467 3.225482 0.000000 4.953505 2.580158 3.149105 1.535029 3.908435 0.000000 4.994704 3.912917 2.585279 4.326894 1.538034 4.570817 0.000000 6.292831 3.963699 4.553475 2.580588 5.020034 1.535279 5.515036 0.000000 5.951162 4.315690 3.168802 4.314221 2.606364 4.052306 1.537024 4.744512 0.000000 6.880910 4.637217 4.991076 3.230221 4.985704 2.618722 5.278880 1.535986 4.444287 0.000000 6.324665 4.414905 3.734314 3.887883 3.114535 3.577516 2.572155 3.823211 1.531779 3.145689 0.000000 7.727801 5.464085 5.401527 4.290237 5.227389 3.451853 5.060409 2.615945 3.897553 1.539263 2.561423 0.000000 7.253787 5.071685 4.602180 4.275319 4.387678 3.426899 3.899936 3.246303 2.538871 2.626526 1.530933 1.531077 0.000000 1.413785 1.532097 2.539427 2.523019 3.087435 3.909728 4.607604 5.102013 5.360991 5.605579 5.420367 6.568059 6.286585 0.000000 2.571506 1.099202 2.132257 2.152463 3.502370 2.765772 4.675782 4.219833 4.960728 5.185858 5.171472 6.018615 5.617498 2.137038 0.000000 3.851525 2.156295 1.092084 2.821280 2.181938 2.788111 2.646504 4.181851 2.719188 4.715085 3.395577 4.927235 3.989526 3.469498 2.426552 0.000000 2.587961 2.176458 1.097733 3.530955 2.148032 4.086792 3.045224 5.555227 3.851222 6.076262 4.672780 6.451783 5.557970 2.802637 2.410847 1.723756 0.000000 4.101624 2.174717 2.872267 1.093000 2.933029 2.178293 3.986265 2.799668 4.033100 2.886117 3.375471 3.919336 3.985089 2.778394 3.060268 3.213982 3.885553 0.000000 3.953782 2.166835 3.527669 1.097953 4.190558 2.144299 5.385495 2.821434 5.401764 3.607454 4.873302 4.903550 5.145322 2.685360 2.492576 3.815009 4.328709 1.748062 0.000000 3.239330 3.088299 2.148483 3.962049 1.097907 4.855589 2.146371 6.002744 3.517988 5.964628 4.105009 6.265844 5.449585 3.074408 3.947545 3.006100 2.293298 3.660090 4.794072 0.000000 3.855370 2.676534 2.189645 2.826006 1.092656 3.672327 2.161006 4.547210 2.901625 4.309760 2.840961 4.702049 4.137755 3.012673 3.728913 2.803018 3.016921 2.204194 3.715556 1.736727 0.000000 5.037202 2.821561 3.528805 2.145666 4.599947 1.097617 5.304904 2.143538 4.818345 3.523062 4.546565 4.328906 4.273914 4.168002 2.559559 3.090926 4.268100 3.061912 2.433065 5.474831 4.525404 0.000000 5.130133 2.787481 2.773781 2.174976 3.457146 1.087859 3.810769 2.158191 3.116672 2.875005 2.869627 3.214446 2.733696 4.240932 3.032388 2.124902 3.705021 2.597556 3.056790 4.491661 3.419136 1.742359 0.000000 5.126714 4.348023 2.843309 5.031170 2.158704 5.220372 1.096894 6.301258 2.152610 6.218711 3.497380 5.949100 4.666233 5.029427 4.941953 2.830779 2.919039 4.856659 6.083386 2.447548 3.055802 5.797908 4.393514 0.000000 5.589826 4.704766 3.505732 5.012914 2.150157 5.373636 1.097145 6.156074 2.154343 5.675088 2.855409 5.386880 4.318659 5.172333 5.572993 3.704601 3.942468 4.467296 6.023371 2.432622 2.445490 6.204104 4.680558 1.757059 0.000000 6.403665 4.231014 5.127858 2.772164 5.655942 2.140114 6.349960 1.097841 5.726844 2.145186 4.779763 3.485206 4.298611 5.159524 4.412307 4.907676 6.090414 3.054860 2.565773 6.547972 5.099509 2.464438 3.044192 7.150380 6.963336 0.000000 7.091956 4.731437 5.185445 3.501852 5.754527 2.155328 6.064933 1.097013 5.090209 2.158479 4.260107 2.727431 3.321575 5.995084 4.818078 4.614267 6.126616 3.830815 3.753485 6.784432 5.405795 2.397103 2.503453 6.763556 6.763609 1.753287 0.000000 5.808916 4.049264 2.914384 4.133045 2.915922 3.621757 2.159650 4.468556 1.095147 4.506268 2.170410 4.027666 2.637523 5.298236 4.473369 2.134969 3.526589 4.133377 5.211065 3.873439 3.373810 4.193452 2.573538 2.437881 3.051798 5.473038 4.664870 0.000000 6.927169 5.392541 4.167515 5.399572 3.525174 5.041519 2.156512 5.607716 1.097209 5.188712 2.152555 4.363960 2.912647 6.412085 6.001751 3.673511 4.719494 5.088312 6.482522 4.296195 3.854859 5.776949 4.060079 2.466678 2.438440 6.634096 5.833456 1.746561 0.000000 6.285500 4.219066 4.588921 2.862975 4.363003 2.796837 4.801600 2.185023 4.241919 1.093412 2.920881 2.179732 2.960595 4.967942 4.952620 4.539434 5.683367 2.191756 3.273572 5.248906 3.532408 3.824097 3.072868 5.814805 5.078593 2.611349 3.069910 4.494394 5.057541 0.000000 7.698250 5.516821 6.015828 4.022660 5.994280 3.484561 6.323091 2.130096 5.494176 1.098850 4.124054 2.122702 3.511444 6.365587 6.031576 5.780833 7.099458 3.665885 4.155053 6.929826 5.237073 4.256667 3.893263 7.288566 6.645809 2.285555 2.572949 5.585968 6.183322 1.736836 0.000000 7.004606 5.265942 4.571320 4.718690 3.651538 4.556607 2.954865 4.626046 2.164036 3.651516 1.096512 2.926888 2.164664 6.088100 6.112888 4.367780 5.468275 4.021951 5.646223 4.486684 3.253719 5.571025 3.936303 3.906270 2.818263 5.516611 5.090736 3.054112 2.391307 3.297277 4.468651 0.000000 5.549952 3.624172 3.231360 2.972990 2.642538 2.971621 2.679985 3.295134 2.157950 2.673848 1.086997 2.668474 2.148227 4.518828 4.478767 3.127815 4.266815 2.327811 3.916739 3.629947 2.086746 4.019844 2.528545 3.705396 3.003972 4.113955 3.978045 2.655120 3.036192 2.172704 3.670327 1.745940 0.000000 8.318017 6.169220 6.062393 4.993620 5.634341 4.383980 5.379141 3.522461 4.296607 2.146460 2.834812 1.097635 2.146047 7.123372 6.840090 5.698489 7.120360 4.419152 5.577931 6.601729 4.997858 5.327601 4.169199 6.332092 5.488294 4.250719 3.735250 4.663599 4.625869 2.455209 2.402064 2.773544 2.994662 0.000000 8.528574 6.192520 6.174651 4.991428 6.163671 3.909580 5.948725 2.872709 4.663967 2.154983 3.486262 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1.768891 0.000000 3.300745 3.131834 2.199691 3.982455 1.109658 4.927160 2.173154 6.068588 3.549908 6.021361 4.141457 6.335228 5.508088 3.127691 4.015730 3.059806 2.395673 3.637942 4.795386 0.000000 3.955411 2.697468 2.194589 2.813624 1.106607 3.685909 2.178430 4.556706 2.893776 4.320781 2.834983 4.721484 4.139276 3.076797 3.760406 2.763409 3.064099 2.150947 3.690874 1.761607 0.000000 5.215608 2.854604 3.587741 2.169039 4.680390 1.110174 5.413110 2.175195 4.906918 3.574813 4.604650 4.387462 4.322914 4.192643 2.581602 3.140521 4.307823 3.090936 2.481659 5.564551 4.553962 0.000000 5.301749 2.812079 2.809504 2.183426 3.522224 1.103980 3.899954 2.189589 3.182277 2.914355 2.903115 3.255481 2.757384 4.280069 3.049827 2.117919 3.727838 2.588871 3.088640 4.568640 3.429228 1.768328 0.000000 5.243684 4.407012 2.888295 5.087315 2.188192 5.328573 1.109585 6.415052 2.177515 6.316099 3.543420 6.046748 4.744164 5.106452 5.015137 2.881748 2.967251 4.864352 6.142755 2.497147 3.091209 5.923455 4.496763 0.000000 5.686275 4.764471 3.548733 5.060936 2.175910 5.468750 1.109512 6.249348 2.186175 5.752953 2.905956 5.472235 4.393450 5.253236 5.646474 3.726599 4.007360 4.465619 6.060487 2.452246 2.479158 6.315004 4.774430 1.776032 0.000000 6.558572 4.283814 5.189279 2.814896 5.725937 2.167520 6.447373 1.110277 5.815885 2.175634 4.837382 3.533756 4.349751 5.194654 4.467669 4.940613 6.150101 3.101677 2.610585 6.609197 5.113054 2.500822 3.085764 7.267151 7.055868 0.000000 7.279696 4.787152 5.254982 3.542289 5.842324 2.181178 6.181388 1.110121 5.193759 2.179115 4.321195 2.762977 3.369562 6.046315 4.869057 4.650993 6.186765 3.863397 3.807945 6.874350 5.430559 2.430233 2.541427 6.899856 6.878868 1.772343 0.000000 5.927098 4.045302 2.894020 4.130220 2.917868 3.665320 2.185191 4.532335 1.108932 4.559480 2.172653 4.086953 2.676937 5.319077 4.475177 2.077291 3.498113 4.087829 5.228597 3.902565 3.343964 4.253577 2.607380 2.478748 3.095001 5.542640 4.752557 0.000000 7.060311 5.433000 4.183396 5.441077 3.556689 5.118885 2.181054 5.699607 1.108794 5.270275 2.189884 4.445135 2.974545 6.483458 6.043037 3.647772 4.729930 5.087487 6.534810 4.345215 3.874612 5.865129 4.123727 2.483133 2.489797 6.733468 5.941440 1.765040 0.000000 6.399920 4.249259 4.598234 2.883572 4.377772 2.810308 4.827924 2.194767 4.257778 1.107607 2.920229 2.197003 2.957643 5.011679 4.987568 4.492256 5.705626 2.197859 3.290300 5.251892 3.502759 3.853058 3.077485 5.855165 5.104320 2.640006 3.088896 4.491715 5.093329 0.000000 7.852520 5.585499 6.076059 4.079865 6.053716 3.538446 6.400676 2.168587 5.568575 1.109163 4.167477 2.153124 3.553004 6.428890 6.107414 5.795510 7.166787 3.707685 4.207021 6.973457 5.240034 4.325904 3.949005 7.385234 6.712966 2.328200 2.619338 5.652956 6.272875 1.760294 0.000000 7.120851 5.300805 4.590930 4.734284 3.677165 4.598132 2.989783 4.661230 2.192740 3.667717 1.109341 2.953112 2.190534 6.148963 6.153737 4.331548 5.505720 3.991496 5.655190 4.510528 3.243637 5.628016 3.974243 3.954720 2.861190 5.555413 5.142994 3.081395 2.458453 3.274612 4.479610 0.000000 5.655184 3.632469 3.220299 2.967592 2.655176 2.985064 2.710169 3.318089 2.169781 2.706925 1.103609 2.712869 2.164478 4.558146 4.488728 3.051527 4.271775 2.285954 3.911591 3.644355 2.061050 4.044146 2.530516 3.743428 3.052276 4.145356 4.013233 2.635909 3.076651 2.165931 3.705431 1.767047 0.000000 8.495655 6.250301 6.128798 5.059749 5.712076 4.445614 5.464056 3.567556 4.369760 2.169282 2.886097 1.110452 2.178073 7.222804 6.920096 5.701508 7.194259 4.460934 5.641075 6.672233 5.030182 5.399428 4.224733 6.428753 5.572389 4.304546 3.778303 4.728976 4.713673 2.488938 2.420865 2.804002 3.061154 0.000000 8.717262 6.259542 6.236084 5.046478 6.244824 3.954011 6.046168 2.909789 4.747905 2.177839 3.536582 1.109972 2.173444 7.468746 6.666250 5.580133 7.250098 4.821220 5.580851 7.311638 5.739491 4.644032 3.742193 6.866554 6.441698 3.729648 2.594537 4.695588 5.120218 3.096010 2.452881 3.921810 3.744354 1.774186 0.000000 8.368865 6.126394 5.490492 5.397894 5.201772 4.518681 4.438773 4.281173 2.950656 3.575259 2.187929 2.178011 1.109464 7.370977 6.646774 4.756804 6.367391 5.056261 6.291529 6.232779 4.991193 5.304776 3.743888 5.104630 4.751223 5.340442 4.193880 3.104302 2.912632 3.932358 4.327668 2.469348 3.075806 2.478944 2.473802 0.000000 7.124972 4.741782 4.280430 4.050153 4.452159 2.951803 4.083495 3.022845 2.702462 2.948799 2.176887 2.182331 1.108293 6.135063 5.090224 3.426646 5.158244 4.016919 4.945783 5.557506 4.337414 3.608792 2.101817 4.697023 4.750899 4.133079 2.910190 2.318083 3.178300 3.403188 3.913918 3.088046 2.615178 3.088945 2.479256 1.767745 0.000000 2.043048 2.186422 3.527808 2.765974 4.181701 4.161930 5.708727 5.217514 6.326059 5.879660 6.230322 7.040037 6.943236 1.103706 2.462611 4.333348 3.816421 3.185563 2.431151 4.210204 3.976805 4.266009 4.742081 6.177521 6.277824 5.036144 6.125749 6.174595 7.415289 5.271653 6.495237 6.905313 5.240004 7.632801 7.789991 8.011334 6.701555 0.000000 2.135276 2.196164 2.888323 2.776995 2.866742 4.274310 4.404667 5.288565 5.254437 5.515013 5.187656 6.462330 6.216479 1.112134 3.086106 3.871981 3.328264 2.603600 2.968013 2.725308 2.540924 4.769591 4.566002 4.975523 4.764211 5.366458 6.284306 5.383514 6.290645 4.682627 6.226748 5.676656 4.216803 6.877330 7.383199 7.214062 6.197693 1.793651 0.000000 0.990064 2.761589 2.726631 4.182743 3.138885 5.345807 4.465409 6.725543 5.591918 7.191416 6.153251 7.881823 7.226825 2.022231 3.116065 3.760616 2.248508 4.388404 4.582210 2.604813 3.641728 5.540986 5.331086 4.481741 5.009886 6.973702 7.524388 5.503718 6.496184 6.519241 8.073931 6.765306 5.458093 8.432389 8.734024 8.106202 6.974251 2.874236 2.388989 0.000000 0.8533409 0.4313260 0.3136147 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 8811 LenP2D= 29160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.62D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -584.955905303405 -585.065958682276 -0.110053378871 -585.362345274344 -0.296386592068 -585.364310273612 -0.001964999268 -585.366989781278 -0.002679507665 -585.367139702456 -0.000149921178 -585.367143897698 -0.000004195242 -585.367322088341 -0.000178190643 -585.367322686447 -0.000000598106 -585.367322686626 -0.000000000179 -585.367322702918 -0.000000016292 -585.367322703513 -0.000000000596 -585.367322703558 -0.000000000045 -585.367322703558 0.000000000000 -585.367322704 14 5.829923777320e+02 -3.368272286167e+03 1.195901495273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378998. IVT= 131910 IEndB= 131910 NGot= 4160749568 MDV= 3988965003 LenX= 3988965003 LenY= 3988927698 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05774001e-01 4.28220341e-01 -2.31353080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 -0.039151308 -0.001127203 0.008519689 0.011760276 -0.001880280 -0.006907396 0.000061570 -0.003111186 -0.000649886 -0.001307157 0.003928972 0.008532862 -0.000706970 0.002994086 0.001353837 -0.000824977 -0.003419404 -0.001590301 -0.000276352 0.002711914 -0.000744506 -0.002406546 0.000064060 -0.001642553 -0.003187321 0.002102277 -0.004566305 0.006615940 -0.002859135 0.001090650 0.001425715 0.001560522 0.007941630 0.002428500 0.000209040 -0.000734550 0.002904076 -0.000516004 -0.004059027 0.017845228 -0.008868565 0.001843354 -0.004213417 -0.004990391 0.004145167 0.007681604 0.000349496 0.003942505 -0.006538170 -0.000072341 0.004170173 0.003996101 0.004572110 -0.007976644 -0.003020490 -0.007120099 -0.002485136 -0.005640931 0.004400093 -0.005006838 0.004784535 -0.006031947 -0.005043262 -0.003427284 -0.003805912 0.006613266 0.001092962 0.010088081 0.002405651 -0.004005303 0.005326421 0.005003939 0.000438429 0.005060743 -0.006524929 -0.001774853 -0.007777980 -0.001749210 0.005894972 -0.000958244 0.005687705 0.000026210 -0.005281588 0.006757591 0.002959476 0.006732154 0.002572509 -0.006860813 0.003109431 -0.004703510 0.004039246 -0.004221550 -0.004468583 0.003019718 0.003556993 -0.006441762 -0.006811365 -0.007188940 -0.003413609 0.004096468 0.002058902 -0.007091268 0.005877121 -0.003917634 0.004047916 0.006493705 0.004441976 0.002474810 -0.005538977 -0.001083947 0.006829695 -0.001820604 -0.006274380 -0.000204959 0.008497753 0.002416642 -0.009749084 -0.004426768 0.014822817 0.001820369 0.039151308 0.006247258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.378049966778 -585.378078313081 -0.000028346303 -585.378095945267 -0.000017632186 -585.378096139918 -0.000000194652 -585.378096547991 -0.000000408072 -585.378096600584 -0.000000052594 -585.378096613515 -0.000000012931 -585.378096613624 -0.000000000109 -585.378096613631 -0.000000000007 -585.378096614 9 5.820907227544e+02 -3.341028327017e+03 1.182785200971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378998. IVT= 131910 IEndB= 131910 NGot= 4160749568 MDV= 3988965003 LenX= 3988965003 LenY= 3988927698 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85947 0.94798 0.90541 1.09127 1.02045 1.32057 0.39512 0.23929 0.52528 1.17436 0.81407 0.72390 0.56740 0.85943 0.85956 0.88811 0.00302 0.03406 0.08825 1.17429 0.81420 0.71834 0.66495 0.91794 0.85738 0.88084 0.22963 0.07114 0.16205 1.17430 0.81420 0.72079 0.64369 0.86454 0.90305 0.88569 0.08019 0.17953 0.15172 1.17430 0.81424 0.72137 0.63869 0.89267 0.87715 0.88109 0.16433 0.08152 0.15192 1.17430 0.81419 0.72203 0.63436 0.86055 0.91501 0.87891 0.06854 0.16711 0.15430 1.17433 0.81421 0.72227 0.64137 0.86024 0.87568 0.90660 0.09159 0.14701 0.17381 1.17432 0.81423 0.72293 0.63853 0.87411 0.88777 0.88281 0.09637 0.16579 0.12497 1.17431 0.81423 0.72334 0.63077 0.86378 0.90037 0.88511 0.08635 0.14719 0.15748 1.17431 0.81425 0.72210 0.63857 0.88873 0.88004 0.87910 0.11605 0.11613 0.16251 1.17428 0.81423 0.72320 0.61696 0.88467 0.89538 0.88068 0.10134 0.13389 0.16140 1.17433 0.81423 0.72419 0.62843 0.87873 0.86326 0.89999 0.16966 0.08956 0.15981 1.17431 0.81423 0.72330 0.62972 0.88903 0.87657 0.88466 0.11713 0.10622 0.16264 1.17443 0.81415 0.74049 0.63980 0.75543 0.91771 0.90173 0.07523 0.21874 0.15997 0.51470 0.28252 0.51764 0.26160 0.51499 0.27555 0.51603 0.29934 0.51311 0.29624 0.51638 0.28697 0.51668 0.28725 0.51419 0.28788 0.51998 0.26795 0.51417 0.28832 0.51395 0.29098 0.51403 0.30275 0.51358 0.29415 0.51536 0.30906 0.51449 0.28301 0.51600 0.28690 0.51498 0.29389 0.51435 0.27813 0.52027 0.27231 0.51417 0.29573 0.51440 0.28836 0.51459 0.28904 0.51627 0.29868 0.51733 0.26538 0.51634 0.29266 0.49149 0.17406 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 O 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 -0.437201 -0.012155 -0.490775 -0.417706 -0.397285 -0.389297 -0.407097 -0.381829 -0.382922 -0.391797 -0.386030 -0.402201 -0.377805 -0.397688 0.202774 0.220769 0.209456 0.184628 0.190643 0.196650 0.196070 0.197931 0.212068 0.197508 0.195073 0.183215 0.192265 0.175574 0.202504 0.197102 0.191130 0.207522 0.207419 0.190106 0.197239 0.196365 0.185046 0.217296 0.190997 0.334441 0.00000 8.66152269e-01 3.86643273e-01 -7.66970266e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2015 0.9827 -0.1949 2.4188 -105.0718 -87.7425 -90.2051 -5.9371 0.1633 -0.2274 -10.7320 6.5973 4.1347 -5.9371 0.1633 -0.2274 80.1265 -7.6752 3.2238 -8.1492 32.7495 2.0199 -2.5744 -1.4028 -0.3654 -1.4690 -3473.1779 -1564.1962 -352.8745 -151.9157 -25.8569 37.5138 -0.3186 -11.9735 -9.9119 -734.7230 -561.1350 -320.7646 -2.6559 -3.9327 5.4574 0 -585.3780966 9.253E-9 3.752E-5 -7.9789757,4.9049274,3.0740483,-4.4140561,0.1214208,-0.1690391 C01 [X(C13H26O1)] 0.8661523 0.3866433 -0.076697 @ 0.000112104 -0.000097447 0.000015367 0.000146177 -0.000036076 -0.000028136 -0.000089244 -0.000033165 0.000052300 -0.000142347 0.000033326 0.000051081 0.000005491 0.000047156 -0.000047964 -0.000002813 0.000023072 0.000035339 0.000006744 -0.000004943 0.000037282 -0.000025609 -0.000046815 -0.000013540 -0.000004984 0.000087759 -0.000051662 0.000062150 -0.000019311 -0.000021781 0.000025654 0.000032886 0.000004214 0.000005372 0.000015514 0.000003883 0.000041090 0.000003128 0.000013381 -0.000158831 0.000021729 -0.000003196 -0.000038619 -0.000022141 0.000016982 0.000005081 -0.000002555 -0.000024542 -0.000010660 -0.000014628 -0.000008744 0.000043884 0.000013563 -0.000014275 -0.000004158 -0.000010909 -0.000034756 0.000021273 -0.000016789 0.000000018 0.000040876 -0.000059022 0.000006186 0.000002296 0.000006664 -0.000014814 -0.000010544 0.000034643 -0.000010205 0.000013552 0.000027554 0.000022166 0.000009014 0.000004524 -0.000000363 0.000003644 -0.000017635 0.000000534 -0.000001707 0.000001584 0.000009838 0.000011890 -0.000028795 0.000002541 -0.000001363 -0.000002758 0.000028885 -0.000005623 0.000011122 0.000006361 -0.000009570 0.000016622 -0.000002153 -0.000018349 0.000002765 -0.000007203 -0.000053005 -0.000029389 0.000001422 0.000002437 0.000001540 -0.000008898 0.000005026 0.000005741 0.000016963 0.000001319 -0.000012042 0.000015584 -0.000030193 0.000001826 0.000017891 -0.000003987 -0.000014135 -0.000022456 0.000031743 0.000016656 -0.000026702 0.000014791 0.000059184 -0.000016830 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000074686 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11430.inp" -scrdir="/scratch/" chk=000074686-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 000074686 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 16 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 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 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 (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| 0.000155 0.000043 0.018442 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.883958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.7743319251 192 440 192 56 56 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 40 40 40 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 0 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527226 0.000000 3.038556 1.559493 0.000000 3.870876 1.557901 2.607786 0.000000 3.660403 2.639399 1.556010 3.247754 0.000000 5.118495 2.610004 3.193980 1.547967 3.975767 0.000000 5.105407 3.963255 2.616872 4.370586 1.555841 4.663601 0.000000 6.457577 4.010463 4.608199 2.612472 5.089173 1.555631 5.610544 0.000000 6.079669 4.349157 3.179120 4.344621 2.622624 4.126279 1.554116 4.828351 0.000000 7.045071 4.701375 5.047062 3.280883 5.051186 2.659424 5.360372 1.556364 4.513677 0.000000 6.459910 4.450701 3.749640 3.911542 3.145823 3.623362 2.610221 3.872432 1.548478 3.185561 0.000000 7.905135 5.530429 5.457762 4.342463 5.299043 3.499911 5.144955 2.653174 3.968580 1.556348 2.602188 0.000000 7.414017 5.111279 4.631494 4.301608 4.438728 3.463239 3.966590 3.285760 2.591352 2.651107 1.547956 1.551250 0.000000 1.473097 1.547079 2.576005 2.534745 3.141279 3.939777 4.678187 5.143054 5.419051 5.674875 5.484772 6.650155 6.349621 0.000000 2.744920 1.110962 2.161081 2.170311 3.551156 2.789287 4.739153 4.265817 5.001389 5.250921 5.209199 6.082780 5.654860 2.152303 0.000000 4.032455 2.168434 1.104707 2.802081 2.188070 2.801994 2.661156 4.199906 2.688546 4.717620 3.347155 4.923116 3.957903 3.509024 2.467917 0.000000 2.744577 2.187045 1.109378 3.542797 2.193447 4.121723 3.088050 5.606432 3.862077 6.137449 4.696995 6.510237 5.586828 2.854739 2.421377 1.753147 0.000000 4.206263 2.191439 2.852365 1.108627 2.914122 2.189468 3.979921 2.824549 4.014425 2.921388 3.356717 3.946484 3.976326 2.818127 3.089720 3.151589 3.886782 0.000000 4.046610 2.182202 3.546008 1.110683 4.204742 2.173782 5.427508 2.859999 5.441688 3.655160 4.900757 4.960066 5.183167 2.664614 2.533237 3.826826 4.353800 1.768892 0.000000 3.300745 3.131833 2.199691 3.982454 1.109657 4.927159 2.173154 6.068587 3.549908 6.021361 4.141457 6.335227 5.508087 3.127692 4.015729 3.059806 2.395673 3.637941 4.795386 0.000000 3.955411 2.697469 2.194589 2.813624 1.106606 3.685909 2.178430 4.556706 2.893776 4.320782 2.834983 4.721483 4.139276 3.076798 3.760406 2.763409 3.064099 2.150948 3.690875 1.761606 0.000000 5.215608 2.854605 3.587741 2.169040 4.680390 1.110175 5.413110 2.175195 4.906918 3.574813 4.604650 4.387461 4.322913 4.192643 2.581603 3.140522 4.307823 3.090936 2.481659 5.564551 4.553963 0.000000 5.301749 2.812080 2.809504 2.183427 3.522224 1.103980 3.899954 2.189589 3.182277 2.914355 2.903115 3.255481 2.757384 4.280070 3.049827 2.117919 3.727838 2.588871 3.088640 4.568640 3.429229 1.768328 0.000000 5.243683 4.407011 2.888295 5.087314 2.188192 5.328572 1.109584 6.415051 2.177515 6.316099 3.543420 6.046748 4.744164 5.106452 5.015136 2.881747 2.967251 4.864352 6.142755 2.497146 3.091209 5.923454 4.496763 0.000000 5.686276 4.764472 3.548734 5.060936 2.175911 5.468750 1.109512 6.249348 2.186174 5.752953 2.905956 5.472234 4.393450 5.253238 5.646475 3.726598 4.007360 4.465619 6.060488 2.452247 2.479158 6.315004 4.774430 1.776033 0.000000 6.558573 4.283815 5.189280 2.814897 5.725937 2.167521 6.447374 1.110277 5.815885 2.175634 4.837382 3.533756 4.349751 5.194654 4.467670 4.940613 6.150101 3.101677 2.610585 6.609197 5.113055 2.500822 3.085764 7.267151 7.055869 0.000000 7.279695 4.787152 5.254981 3.542289 5.842324 2.181177 6.181388 1.110122 5.193758 2.179114 4.321194 2.762977 3.369562 6.046315 4.869057 4.650992 6.186764 3.863396 3.807944 6.874349 5.430559 2.430232 2.541426 6.899855 6.878868 1.772343 0.000000 5.927098 4.045303 2.894020 4.130220 2.917869 3.665320 2.185191 4.532335 1.108932 4.559479 2.172653 4.086953 2.676937 5.319077 4.475177 2.077291 3.498113 4.087829 5.228597 3.902565 3.343964 4.253577 2.607380 2.478748 3.095000 5.542640 4.752557 0.000000 7.060310 5.432999 4.183396 5.441076 3.556689 5.118884 2.181053 5.699607 1.108793 5.270275 2.189884 4.445135 2.974545 6.483458 6.043036 3.647771 4.729929 5.087486 6.534810 4.345215 3.874611 5.865129 4.123727 2.483133 2.489796 6.733469 5.941440 1.765039 0.000000 6.399920 4.249260 4.598235 2.883573 4.377772 2.810308 4.827924 2.194767 4.257778 1.107607 2.920229 2.197003 2.957643 5.011679 4.987569 4.492256 5.705626 2.197859 3.290300 5.251892 3.502759 3.853059 3.077486 5.855165 5.104321 2.640006 3.088896 4.491715 5.093329 0.000000 7.852520 5.585499 6.076059 4.079865 6.053715 3.538446 6.400676 2.168587 5.568574 1.109163 4.167476 2.153123 3.553004 6.428890 6.107414 5.795510 7.166787 3.707685 4.207021 6.973456 5.240034 4.325904 3.949005 7.385233 6.712966 2.328200 2.619338 5.652956 6.272875 1.760293 0.000000 7.120850 5.300805 4.590930 4.734283 3.677165 4.598130 2.989783 4.661229 2.192739 3.667717 1.109341 2.953111 2.190534 6.148963 6.153736 4.331547 5.505720 3.991495 5.655189 4.510528 3.243637 5.628015 3.974242 3.954720 2.861189 5.555412 5.142994 3.081394 2.458453 3.274612 4.479609 0.000000 5.655185 3.632469 3.220299 2.967592 2.655176 2.985063 2.710169 3.318089 2.169780 2.706925 1.103608 2.712869 2.164477 4.558147 4.488728 3.051526 4.271775 2.285955 3.911592 3.644355 2.061050 4.044147 2.530516 3.743428 3.052276 4.145357 4.013233 2.635909 3.076650 2.165932 3.705431 1.767046 0.000000 8.495655 6.250302 6.128798 5.059750 5.712076 4.445614 5.464057 3.567556 4.369760 2.169283 2.886097 1.110452 2.178073 7.222804 6.920096 5.701508 7.194259 4.460934 5.641075 6.672233 5.030182 5.399428 4.224733 6.428753 5.572390 4.304546 3.778303 4.728976 4.713673 2.488938 2.420865 2.804003 3.061155 0.000000 8.717262 6.259542 6.236084 5.046478 6.244825 3.954011 6.046168 2.909789 4.747905 2.177838 3.536582 1.109973 2.173445 7.468746 6.666251 5.580133 7.250098 4.821220 5.580850 7.311637 5.739491 4.644031 3.742192 6.866554 6.441698 3.729648 2.594537 4.695588 5.120218 3.096009 2.452881 3.921810 3.744354 1.774185 0.000000 8.368866 6.126395 5.490492 5.397894 5.201773 4.518680 4.438774 4.281174 2.950656 3.575259 2.187930 2.178011 1.109465 7.370978 6.646774 4.756804 6.367391 5.056261 6.291529 6.232779 4.991194 5.304776 3.743888 5.104630 4.751223 5.340443 4.193880 3.104302 2.912632 3.932358 4.327668 2.469349 3.075806 2.478944 2.473803 0.000000 7.124972 4.741783 4.280430 4.050153 4.452159 2.951803 4.083495 3.022845 2.702462 2.948799 2.176887 2.182330 1.108292 6.135064 5.090224 3.426646 5.158244 4.016919 4.945783 5.557506 4.337414 3.608792 2.101817 4.697023 4.750899 4.133079 2.910190 2.318083 3.178300 3.403188 3.913918 3.088045 2.615178 3.088945 2.479256 1.767745 0.000000 2.043047 2.186423 3.527808 2.765974 4.181701 4.161931 5.708727 5.217514 6.326059 5.879660 6.230322 7.040037 6.943236 1.103706 2.462611 4.333348 3.816421 3.185564 2.431152 4.210203 3.976805 4.266010 4.742082 6.177520 6.277825 5.036145 6.125749 6.174595 7.415289 5.271654 6.495237 6.905313 5.240005 7.632801 7.789991 8.011335 6.701556 0.000000 2.135275 2.196163 2.888322 2.776994 2.866741 4.274310 4.404667 5.288564 5.254436 5.515013 5.187655 6.462329 6.216478 1.112134 3.086106 3.871980 3.328264 2.603600 2.968014 2.725307 2.540924 4.769591 4.566002 4.975522 4.764211 5.366459 6.284306 5.383513 6.290644 4.682627 6.226748 5.676655 4.216803 6.877330 7.383198 7.214062 6.197693 1.793651 0.000000 0.990065 2.761589 2.726631 4.182743 3.138885 5.345808 4.465409 6.725543 5.591918 7.191416 6.153252 7.881823 7.226825 2.022231 3.116066 3.760616 2.248509 4.388404 4.582211 2.604813 3.641728 5.540987 5.331087 4.481741 5.009887 6.973703 7.524388 5.503718 6.496183 6.519242 8.073931 6.765306 5.458094 8.432390 8.734025 8.106202 6.974252 2.874236 2.388989 0.000000 C13H26O 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 0 172.13849999999996 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,14,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8533409 0.4313260 0.3136147 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= 9316 NPrTT= 45522 LenC2= 8811 LenP2D= 29160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.62D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -585.000399239771 -585.099782416075 -0.099383176304 -585.372093079522 -0.272310663447 -585.373827702437 -0.001734622915 -585.377839515000 -0.004011812563 -585.378005249261 -0.000165734261 -585.378010121758 -0.000004872497 -585.378092088716 -0.000081966958 -585.378092696276 -0.000000607560 -585.378092696048 0.000000000228 -585.378092713928 -0.000000017880 -585.378092714520 -0.000000000592 -585.378092714536 -0.000000000015 -585.378092714547 -0.000000000012 -585.378092715 14 5.820908118734e+02 -3.341028514720e+03 1.182785278207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 939524096 MDV= 767739587 LenX= 767739587 LenY= 767702282 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= 18528 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258547. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 1.23D+02 1.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 6.80D+00 5.43D-01. 120 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.90D-02 9.41D-03. 120 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 3.12D-06 1.38D-04. 44 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 1.29D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 4.43D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 527 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.832 -1.948 146.400 -1.017 0.358 115.791 224.812 -0.425 223.059 -2.222 0.317 208.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2763S Tue Jun 6 14:21:28 2017 -18.74964 -9.93208 -9.89733 -9.89147 -9.89077 -9.88941 -9.88906 -9.88784 -9.88729 -9.88686 -9.88668 -9.88616 -9.88502 -9.88280 -0.91491 -0.74272 -0.72093 -0.71634 -0.67317 -0.66358 -0.62091 -0.59950 -0.58162 -0.55451 -0.52485 -0.50487 -0.49145 -0.47743 -0.44319 -0.43260 -0.41510 -0.40669 -0.39870 -0.38697 -0.38006 -0.36877 -0.36550 -0.35810 -0.34576 -0.33408 -0.32700 -0.32214 -0.31651 -0.30754 -0.30493 -0.28848 -0.28589 -0.27698 -0.27595 -0.27275 -0.26797 -0.25846 -0.25722 -0.25580 -0.25501 -0.20777 0.03522 0.06324 0.07754 0.08458 0.09101 0.09936 0.10436 0.11074 0.11449 0.11818 0.12535 0.13468 0.13543 0.14090 0.14732 0.15224 0.16412 0.16488 0.17373 0.17401 0.17678 0.18033 0.18518 0.18792 0.19374 0.19804 0.20785 0.21072 0.21605 0.22028 0.22381 0.22449 0.22816 0.23210 0.24446 0.24670 0.24838 0.26600 0.27163 0.28805 0.28981 0.30297 0.30351 0.30932 0.32392 0.33022 0.33599 0.34215 0.34583 0.36035 0.36619 0.37266 0.38527 0.39422 0.39724 0.41137 0.41643 0.42488 0.43899 0.44463 0.45270 0.47437 0.48335 0.48544 0.49487 0.49852 0.51447 0.51824 0.52592 0.54413 0.55794 0.57916 0.59323 0.60740 0.62295 0.64894 0.67138 0.68456 0.74725 0.75332 0.81107 0.82950 0.87476 0.88112 0.89764 0.91401 0.92112 0.93597 0.94303 0.97080 1.00232 1.01136 1.01593 1.02343 1.03932 1.05145 1.06044 1.08482 1.09014 1.09836 1.11416 1.11838 1.12911 1.14885 1.16188 1.18461 1.19265 1.19677 1.21333 1.24472 1.25687 1.27777 1.29488 1.33741 1.35396 1.37643 1.39756 1.44594 1.46648 1.51568 1.55702 1.69629 22.46396 22.51338 22.53835 22.59364 22.61125 22.62768 22.67043 22.67077 22.67895 22.68168 22.68962 22.69919 22.70757 41.50472 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 O 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 -0.437203 -0.012298 -0.490633 -0.417677 -0.397223 -0.389244 -0.407187 -0.381802 -0.382918 -0.391859 -0.385893 -0.402202 -0.377862 -0.397632 0.202785 0.220743 0.209426 0.184620 0.190638 0.196631 0.196055 0.197918 0.212044 0.197520 0.195087 0.183213 0.192258 0.175567 0.202504 0.197120 0.191141 0.207490 0.207386 0.190110 0.197241 0.196376 0.185048 0.217295 0.190983 0.334434 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 O C C C C C C C C C C C C C -0.102769 0.190488 -0.060464 -0.042419 -0.004537 0.020719 -0.014580 -0.006331 -0.004847 -0.003598 0.028982 -0.014851 0.003562 0.010646 0.00000 8.58314180e-01 4.01777178e-01 -8.66769688e-02 1.57832480e+02 -1.94778211e+00 1.46400480e+02 -1.01731707e+00 3.57823989e-01 1.15791364e+02 -15.7421 0.0004 0.0007 0.0008 7.4440 18.9321 52.6111 58.6199 94.7328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6960 58.5798 94.6805 122.7955 144.9375 155.1632 159.0828 197.4578 218.9079 225.1398 249.2082 270.7613 275.3779 296.8333 316.7131 344.2370 362.0461 372.8292 405.2826 471.0303 487.4499 518.0722 539.1593 694.6109 714.6249 729.0326 766.3967 776.2447 796.3438 822.8675 825.3354 866.9393 892.3556 904.2141 916.7273 953.2629 964.7387 976.9610 990.9942 1015.4977 1024.9644 1038.3839 1054.0971 1074.7477 1092.9891 1099.6934 1112.2233 1116.0935 1128.0890 1136.4291 1151.4738 1166.9847 1180.3673 1192.8492 1230.9552 1239.1351 1246.4898 1261.9609 1270.1921 1281.5727 1287.5447 1291.9982 1298.2861 1308.3025 1313.8334 1318.1446 1337.7080 1341.2370 1345.4615 1347.1019 1349.9984 1352.2012 1358.2033 1361.7592 1371.8691 1382.0194 1458.3505 1460.4558 1463.2580 1467.4844 1468.0095 1470.4799 1475.5483 1481.0548 1482.5952 1486.7567 1492.0780 1500.9956 2943.7727 2951.0020 2953.3508 2957.0105 2960.6459 2964.8826 2966.9936 2969.7249 2972.7298 2974.6286 2976.9967 2980.9932 2982.3893 3001.2680 3006.1259 3007.1464 3012.0375 3018.8095 3019.5659 3030.3184 3033.7058 3045.2874 3062.4414 3065.9743 3072.1475 3568.5621 3.1429 3.9834 2.5920 2.9447 2.7620 2.1582 2.7390 2.2222 2.3421 2.2715 2.4554 2.3863 1.9015 1.2742 2.4685 2.0779 2.0169 3.2735 2.4715 2.3644 2.0673 2.5058 2.3046 1.2042 1.3510 1.2983 1.9700 1.4810 1.9674 1.9343 1.8470 2.2614 1.7003 2.2209 1.8767 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