Gaussian 09 GINC-KIMIK2161 CBGUSER 000110470 EM64L-G09RevD.01 9-Aug-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 280.19019999999983 0 1 AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16772.inp" -scrdir="/scratch/" chk=000110470.chk nprocshared=12 mem=21GB #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 000110470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 19 39 20 40 21 41 22 42 7 9 11 12 8 10 13 14 8 15 16 10 17 18 23 24 25 26 27 28 29 30 31 32 33 34 19 35 20 36 21 37 22 38 20 22 1.3608 0.9731 1.3609 0.9726 1.361 0.973 1.3608 0.9725 1.5341 1.5341 1.5525 1.5527 1.5341 1.5342 1.5528 1.5526 1.4042 1.4183 1.4183 1.4041 1.4184 1.4183 1.0953 1.0975 1.0954 1.0953 1.0953 1.0974 1.0953 1.0953 1.0975 1.0974 1.0953 1.0953 1.3928 1.0884 1.393 1.0882 1.3928 1.0884 1.3928 1.0883 1.3816 1.3816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 21 22 7 7 7 9 9 11 8 8 8 10 10 13 5 5 8 6 6 7 5 5 10 6 6 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 19 8 8 20 9 9 21 10 10 22 1 1 15 2 2 16 3 3 17 4 4 18 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 40 41 42 9 11 12 11 12 12 10 13 14 13 14 14 8 15 15 7 16 16 10 17 17 9 18 18 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 15 20 20 16 19 19 17 22 22 18 21 21 108.3633 109.1437 108.352 109.1538 114.701 108.0731 108.0648 108.0681 108.0533 109.8315 114.7061 108.077 108.0682 108.0627 108.0936 109.7805 122.6479 119.0705 118.2816 122.6479 119.065 118.2871 122.6552 119.0657 118.2792 122.6418 119.067 118.2912 112.5411 110.9165 112.5486 107.3064 105.8739 107.3078 112.5336 112.5408 110.9195 105.8812 107.3084 107.3117 112.5556 112.5629 110.9086 105.8558 107.3043 107.3054 110.9096 112.5563 112.5611 107.3054 107.3016 105.8586 122.3394 120.1613 117.4993 122.3323 119.7193 117.9484 122.3285 120.1629 117.5085 122.3375 119.7192 117.9434 119.7171 120.9038 119.379 119.7047 120.9147 119.3806 119.6877 120.924 119.3882 119.7055 120.919 119.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 41 41 42 42 9 9 11 11 12 12 7 7 11 11 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 10 10 13 13 14 14 8 8 13 13 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 5 5 15 15 5 5 8 8 6 6 7 7 5 5 17 17 5 5 10 10 6 6 9 9 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 1 1 15 15 3 3 17 17 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 20 20 21 21 22 22 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 15 20 16 19 17 22 18 21 8 15 8 15 8 15 10 17 10 17 10 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 16 7 16 7 16 9 18 9 18 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 16 6 16 19 35 19 35 20 36 20 36 6 18 6 18 21 37 21 37 22 38 22 38 1 20 1 20 2 19 2 19 3 22 3 22 4 21 4 21 2 16 2 16 4 18 4 18 179.9573 0.0658 0.0105 -179.9952 -179.9796 -0.0286 -0.0401 -179.9857 0.0097 -179.9861 -120.6011 59.4031 120.5956 -59.4003 0.0097 -179.9908 120.6232 -59.3773 -120.5825 59.4171 -57.8885 62.3394 -177.4258 177.4428 -62.3293 57.9054 59.7855 -179.9866 -59.7519 57.9084 177.4444 -62.3191 -177.4372 -57.9012 62.3353 -59.7707 59.7653 -179.9982 0.0261 -179.9922 120.6362 -59.3821 -120.617 59.3647 -0.0068 -179.9841 -120.6247 59.3979 120.6224 -59.3549 57.8942 177.4286 -62.3355 -177.4317 -57.8973 62.3387 -59.7577 59.7767 -179.9873 62.3365 -177.4313 -57.894 -62.3514 57.8808 177.4181 179.9938 -59.774 59.7633 -0.0282 179.99 179.9677 -0.0142 -179.9991 0.0167 0.0049 -179.9793 -179.9579 0.0201 0.0245 -179.9974 -0.0105 179.967 179.99 -0.0325 -179.9896 -0.0031 0.0099 179.9965 -179.9881 0.0045 0.0336 -179.9738 -179.898 -0.0048 0.0867 179.9798 179.9698 -0.0246 -0.0087 179.9969 179.9657 0.0139 -0.0212 -179.973 -179.9564 -0.01 0.0509 179.9973 -0.0882 179.9061 -179.9801 0.0143 -0.0192 -179.965 179.932 -0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13260 LenP2D= 42808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00315 0.00746 0.01025 0.01252 0.01308 0.01479 0.01487 0.01994 0.01996 0.02002 0.02003 0.02012 0.02012 0.02208 0.02208 0.02210 0.02211 0.02217 0.02218 0.02228 0.02228 0.02267 0.02267 0.04470 0.05330 0.05345 0.05411 0.05411 0.05435 0.05436 0.05471 0.05471 0.05476 0.05476 0.05573 0.07083 0.08151 0.13173 0.13272 0.13778 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16272 0.16851 0.17452 0.18852 0.20671 0.23098 0.23957 0.24020 0.24808 0.25000 0.25000 0.25000 0.25000 0.25113 0.25437 0.27395 0.27426 0.27431 0.27458 0.27671 0.28650 0.29046 0.29192 0.33960 0.33962 0.33969 0.33973 0.34200 0.34203 0.34204 0.34206 0.34207 0.34209 0.34211 0.34222 0.34964 0.35000 0.35011 0.35031 0.38295 0.39367 0.40154 0.40162 0.41692 0.42713 0.45006 0.45532 0.45753 0.46275 0.48086 0.49566 0.50789 0.52712 0.52758 0.52772 0.52774 0.52861 0.52871 0.55713 RFO step: Lambda=-1.04067446D-05. 1 2 3 0.00132851 0.00000196 0.00000000 0.00000139 0.00000018 0.00000018 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 R44 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 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 2.64852 1.87670 2.67622 1.86480 2.64853 1.87671 2.67620 1.86480 2.91115 2.91115 2.95847 2.95848 2.91154 2.91153 2.95927 2.95926 2.68451 2.68901 2.69182 2.68452 2.68900 2.69181 2.08646 2.08749 2.08646 2.08647 2.08647 2.08749 2.08765 2.08765 2.08697 2.08698 2.08766 2.08765 2.64476 2.06686 2.64447 2.07405 2.64475 2.06686 2.64448 2.07405 2.67857 2.67858 1.89698 1.95264 1.89697 1.95265 1.96615 1.89753 1.89748 1.89753 1.89749 1.90706 1.96308 1.89823 1.89822 1.89822 1.89820 1.90735 2.15771 2.04930 2.07617 2.16086 2.05182 2.07051 2.15771 2.04931 2.07616 2.16086 2.05181 2.07052 1.93815 1.92903 1.93815 1.88772 1.88118 1.88772 1.93813 1.93813 1.92902 1.88122 1.88773 1.88773 1.94101 1.94100 1.92732 1.87743 1.88750 1.88750 1.92733 1.94100 1.94100 1.88749 1.88749 1.87745 2.12908 2.11379 2.04031 2.12225 2.09000 2.07094 2.12908 2.11380 2.04031 2.12225 2.08999 2.07095 2.09960 2.10815 2.07544 2.19581 1.99445 2.09292 2.09960 2.10813 2.07545 2.19581 1.99446 2.09291 -3.14143 0.00017 0.00004 -3.14153 -3.14159 -0.00001 -0.00026 3.14135 0.00009 -3.14141 -2.10430 1.03738 2.10439 -1.03711 0.00000 3.14149 2.10439 -1.03731 -2.10430 1.03719 -1.02202 1.07310 -3.11497 3.11493 -1.07314 1.02199 1.04644 3.14157 -1.04650 1.02198 3.11494 -1.07313 -3.11502 -1.02206 1.07305 -1.04651 1.04645 3.14156 -0.00004 3.14147 2.10373 -1.03795 -2.10378 1.03773 0.00013 -3.14134 -2.10365 1.03806 2.10388 -1.03759 1.02386 3.11589 -1.07172 -3.11598 -1.02396 1.07162 -1.04608 1.04595 3.14153 1.07156 -3.11606 -1.02402 -1.07176 1.02381 3.11585 3.14151 -1.04611 1.04593 -0.00007 -3.14157 3.14143 -0.00007 3.14154 -0.00001 0.00004 -3.14151 -3.14146 0.00009 0.00005 -3.14158 -0.00012 3.14135 3.14158 -0.00013 -3.14142 0.00014 0.00008 -3.14156 3.14158 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-0.00016 0.00023 -0.00029 -0.00019 -0.00012 -0.00002 0.00017 0.00012 -0.00019 -0.00024 -0.00001 0.00001 0.00007 0.00009 -0.00001 -0.00002 -0.00008 -0.00009 0.00003 -0.00003 -0.00008 -0.00013 0.00002 0.00004 0.00007 0.00009 0.00006 0.00007 0.00004 0.00005 0.00003 0.00002 0.00008 0.00007 2.64766 1.87690 2.67800 1.86457 2.64766 1.87690 2.67799 1.86457 2.91051 2.91050 2.95865 2.95867 2.91121 2.91123 2.95928 2.95930 2.68271 2.69034 2.69337 2.68272 2.69034 2.69337 2.08608 2.08718 2.08608 2.08607 2.08608 2.08717 2.08726 2.08726 2.08668 2.08668 2.08725 2.08726 2.64349 2.06679 2.64290 2.07361 2.64349 2.06679 2.64290 2.07361 2.67949 2.67949 1.89538 1.95228 1.89537 1.95228 1.96686 1.89729 1.89735 1.89732 1.89731 1.90711 1.96329 1.89810 1.89809 1.89808 1.89816 1.90759 2.15731 2.04877 2.07710 2.16080 2.05141 2.07098 2.15731 2.04877 2.07711 2.16079 2.05142 2.07097 1.93834 1.92903 1.93834 1.88767 1.88088 1.88767 1.93835 1.93834 1.92903 1.88087 1.88767 1.88766 1.94124 1.94123 1.92727 1.87706 1.88747 1.88747 1.92726 1.94126 1.94124 1.88747 1.88747 1.87704 2.12800 2.11322 2.04196 2.12046 2.08922 2.07351 2.12800 2.11323 2.04196 2.12046 2.08922 2.07350 2.10145 2.10652 2.07522 2.19451 1.99406 2.09461 2.10145 2.10652 2.07522 2.19451 1.99407 2.09461 -3.14153 0.00005 0.00002 -3.14154 3.14158 0.00002 -0.00021 3.14138 -0.00019 3.14121 -2.10460 1.03680 2.10424 -1.03754 0.00027 -3.14125 2.10467 -1.03685 -2.10419 1.03748 -1.02177 1.07341 -3.11458 3.11459 -1.07341 1.02178 1.04643 -3.14157 -1.04638 1.02180 3.11461 -1.07340 -3.11454 -1.02173 1.07345 -1.04637 1.04644 -3.14156 0.00024 -3.14128 2.10388 -1.03764 -2.10350 1.03817 -0.00016 3.14117 -2.10382 1.03751 2.10353 -1.03832 1.02394 3.11579 -1.07173 -3.11582 -1.02396 1.07170 -1.04591 1.04595 -3.14158 1.07179 -3.11572 -1.02388 -1.07169 1.02399 3.11584 -3.14155 -1.04587 1.04598 -0.00006 3.14146 -3.14146 0.00005 -3.14147 0.00008 -0.00006 3.14150 3.14150 -0.00006 -0.00002 -3.14158 -0.00010 -3.14142 3.14142 0.00009 3.14147 -0.00005 -0.00005 -3.14157 -3.14143 0.00013 -0.00009 3.14147 -3.14157 0.00003 0.00005 -3.14153 -3.14157 -0.00001 -0.00001 3.14155 -3.14156 -0.00001 -0.00004 3.14152 -3.14157 0.00003 0.00006 -3.14153 -0.00001 -3.14158 3.14157 0.00001 -0.00002 3.14157 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000584 0.000153 0.008075 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044277e-05 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 R44 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 19 39 20 40 21 41 22 42 7 9 11 12 8 10 13 14 8 15 16 10 17 18 23 24 25 26 27 28 29 30 31 32 33 34 19 35 20 36 21 37 22 38 20 22 1.4015 0.9931 1.4162 0.9868 1.4015 0.9931 1.4162 0.9868 1.5405 1.5405 1.5656 1.5656 1.5407 1.5407 1.566 1.566 1.4206 1.423 1.4244 1.4206 1.423 1.4244 1.1041 1.1046 1.1041 1.1041 1.1041 1.1047 1.1047 1.1047 1.1044 1.1044 1.1047 1.1047 1.3995 1.0937 1.3994 1.0975 1.3995 1.0937 1.3994 1.0975 1.4174 1.4174 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003 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 19 20 21 22 7 7 7 9 9 11 8 8 8 10 10 13 5 5 8 6 6 7 5 5 10 6 6 9 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 19 8 8 20 9 9 21 10 10 22 1 1 15 2 2 16 3 3 17 4 4 18 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 40 41 42 9 11 12 11 12 12 10 13 14 13 14 14 8 15 15 7 16 16 10 17 17 9 18 18 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 15 20 20 16 19 19 17 22 22 18 21 21 108.689 111.8779 108.6885 111.8784 112.6522 108.7202 108.7177 108.7206 108.7182 109.2664 112.4763 108.7608 108.7599 108.7597 108.7588 109.2833 123.6277 117.4165 118.9558 123.808 117.5606 118.6314 123.6277 117.4169 118.9554 123.8081 117.56 118.6319 111.0477 110.5252 111.0476 108.1584 107.7838 108.1584 111.0465 111.0464 110.5245 107.7859 108.159 108.159 111.2114 111.2112 110.4274 107.569 108.1456 108.1456 110.4279 111.211 111.211 108.145 108.1453 107.57 121.9874 121.1112 116.9014 121.5958 119.748 118.6562 121.9874 121.1116 116.901 121.5957 119.7478 118.6565 120.2983 120.7879 118.9138 125.8107 114.2735 119.9158 120.2982 120.7872 118.9146 125.8108 114.2743 119.9149 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003 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 39 39 40 40 41 41 42 42 9 9 11 11 12 12 7 7 11 11 12 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 10 10 13 13 14 14 8 8 13 13 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 5 5 15 15 5 5 8 8 6 6 7 7 5 5 17 17 5 5 10 10 6 6 9 9 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 1 1 15 15 3 3 17 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 19 19 20 20 21 21 22 22 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 15 20 16 19 17 22 18 21 8 15 8 15 8 15 10 17 10 17 10 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 16 7 16 7 16 9 18 9 18 9 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 16 6 16 19 35 19 35 20 36 20 36 6 18 6 18 21 37 21 37 22 38 22 38 1 20 1 20 2 19 2 19 3 22 3 22 4 21 4 21 2 16 2 16 4 18 4 -179.9908 0.0096 0.0026 -179.9962 180.0002 -0.0006 -0.0147 179.9859 0.005 180.0103 -120.5676 59.4377 120.5728 -59.4219 0.0003 -180.0057 120.5726 -59.4334 -120.5673 59.4267 -58.5577 61.484 -178.4744 178.4721 -61.4862 58.5554 59.9568 -180.0015 -59.9599 58.5553 178.4731 -61.4858 -178.4776 -58.5598 61.4813 -59.9607 59.957 -180.0019 -0.0024 -180.0073 120.5347 -59.4701 -120.5377 59.4574 0.0076 180.0145 -120.5301 59.4767 120.5436 -59.4496 58.6631 178.5271 -61.405 -178.5326 -58.6686 61.3993 -59.9357 59.9283 -180.0038 61.3956 -178.537 -58.6721 -61.4075 58.6599 178.5248 -180.005 -59.9376 59.9273 -0.0038 180.0011 -180.0092 -0.0043 -180.0028 -0.0003 0.0022 180.0047 180.0077 0.0052 0.0031 -179.9994 -0.0068 -180.0137 179.9993 -0.0076 180.0101 0.0078 0.0043 -179.9979 -180.0006 0.0005 0.0059 180.007 -179.9984 0.0012 -0.0008 -180.0012 -179.9984 0.0003 0.0041 180.0028 -179.9998 0.001 0.0023 180.0031 -179.9999 -0.0006 -0.001 -180.0017 -0.004 -180.0028 179.9964 -0.0025 -0.0027 179.9979 -180.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779701 0.000000 9.843900 10.228918 0.000000 10.228795 9.843800 2.780201 0.000000 4.923991 5.722826 4.923882 5.722756 0.000000 5.722673 4.923982 5.722740 4.923777 3.059400 0.000000 3.694845 4.189983 6.251562 6.556318 1.534083 2.578647 0.000000 4.189835 3.694900 6.556349 6.251485 2.578647 1.534083 1.404200 0.000000 6.251640 6.556412 3.694820 4.189861 1.534137 2.578560 2.583400 2.940315 0.000000 6.556443 6.251761 4.189810 3.694643 2.578697 1.534167 2.940451 2.583500 1.404100 0.000000 5.187832 6.354162 5.186949 6.354333 1.552463 4.151171 2.498248 3.611582 2.498213 3.611687 0.000000 5.186672 6.353920 5.186676 6.353215 1.552725 4.150851 2.498329 3.611623 2.498192 3.611375 2.541000 0.000000 6.354915 5.187569 6.353958 5.187021 4.151525 1.552751 3.612122 2.498544 3.611749 2.498386 4.845100 5.470538 0.000000 6.353001 5.186408 6.354472 5.186877 4.151426 1.552554 3.611696 2.498245 3.612039 2.498714 5.470576 4.844500 2.540300 0.000000 2.381352 3.648402 7.462617 7.958031 2.545460 3.858395 1.418304 2.422934 3.890888 4.358746 3.027963 3.027908 4.742078 4.741301 0.000000 3.648317 2.381453 7.957997 7.462418 3.858404 2.545354 2.422968 1.418263 4.358570 3.890888 4.741409 4.741518 3.027892 3.027445 2.748300 0.000000 7.462817 7.958243 2.381153 3.648359 2.545560 3.858461 3.890969 4.358746 1.418439 2.422934 3.027669 3.027866 4.741569 4.742132 5.081500 5.777004 0.000000 7.958080 7.462717 3.648413 2.381154 3.858470 2.545454 4.358705 3.890888 2.422934 1.418263 4.741704 4.741008 3.027850 3.027990 5.777004 5.081300 2.748300 0.000000 1.360793 2.386005 8.704428 8.922276 3.846982 4.361896 2.462726 2.829322 5.046112 5.234912 4.325336 4.325263 5.040505 5.039561 1.392827 2.395315 6.332175 6.625142 0.000000 2.385744 1.360945 8.922327 8.704344 4.361896 3.846982 2.829322 2.462726 5.234789 5.046213 5.039973 5.039901 4.325679 4.324761 2.395178 1.392963 6.625206 6.332087 1.381600 0.000000 8.704520 8.922377 1.360962 2.385908 3.847026 4.361795 5.046113 5.234763 2.462726 2.829136 4.325154 4.325084 5.039710 5.040407 6.332097 6.624985 1.392838 2.395092 7.508800 7.634811 0.000000 8.922401 8.704511 2.386130 1.360774 4.361998 3.846939 5.234869 5.046112 2.829371 2.462625 5.040098 5.039575 4.325081 4.325546 6.625173 6.331966 2.395300 1.392778 7.634884 7.508800 1.381600 0.000000 4.582243 6.173908 6.180313 7.438325 2.216661 4.874676 2.752422 4.028187 3.477367 4.554510 1.095321 2.813410 5.572467 6.144971 2.726753 4.936092 4.039410 5.766373 3.968970 4.925846 5.373851 6.114935 0.000000 5.400810 6.262254 5.399442 6.262512 2.197992 3.987446 2.765332 3.567355 2.765185 3.567491 1.097489 3.505038 4.328383 5.459917 3.376347 4.619381 3.375798 4.619830 4.483472 5.009863 4.483041 5.009924 1.766187 0.000000 6.181087 7.438221 4.581366 6.174365 2.216781 4.874856 3.477460 4.554532 2.752618 4.028473 1.095356 2.813271 5.572554 6.145293 4.039625 5.766207 2.726588 4.936593 5.373986 6.114860 3.969006 4.926228 1.748100 1.766231 0.000000 4.580954 6.173758 6.179979 7.437296 2.216790 4.874438 2.752529 4.028287 3.477304 4.554253 2.813245 1.095305 6.145164 5.571789 2.726736 4.936290 4.039474 5.765771 3.968968 4.925867 5.373717 6.114448 2.642700 3.826667 3.168358 0.000000 6.180100 7.437921 4.580873 6.172914 2.216847 4.874338 3.477410 4.554393 2.752367 4.027927 2.813291 1.095265 6.144942 5.571858 4.039564 5.766151 2.726609 4.935626 5.373896 6.114709 3.968705 4.925414 3.168662 3.826624 2.642600 1.748100 0.000000 5.398605 6.261574 5.399197 6.260736 2.198201 3.986805 2.765242 3.567254 2.765189 3.566974 3.504935 1.097408 5.459530 4.327504 3.375988 4.619363 3.376235 4.618694 4.483068 5.009483 4.483097 5.009171 3.826657 4.360700 3.826609 1.766132 1.766137 0.000000 6.174997 4.582197 7.437994 6.180272 4.875194 2.217073 4.028962 2.753007 4.554665 3.477605 5.572537 6.145225 1.095290 2.812546 4.937023 2.727034 5.766348 4.039516 4.926728 3.969688 6.114591 5.373726 6.161500 5.041101 6.404737 6.704047 6.927957 6.076838 0.000000 7.438835 6.180794 6.174067 4.581644 4.875229 2.217150 4.555013 3.477737 4.028654 2.752900 5.572628 6.145113 1.095272 2.812798 5.766785 4.039552 4.936546 2.727042 6.115298 5.374258 4.925919 3.969054 6.404735 5.041238 6.161700 6.928058 6.703706 6.076693 1.747800 0.000000 6.263453 5.400269 6.261818 5.399704 3.987784 2.198168 3.567984 2.765523 3.567479 2.765324 4.328418 5.460093 1.097516 3.504465 4.620284 3.376120 4.619443 3.376132 5.010506 4.483811 5.009376 4.483048 5.041143 3.618200 5.041163 6.077367 6.077105 5.665787 1.766161 1.766158 0.000000 6.260283 5.398472 6.262695 5.399371 3.987726 2.197944 3.567386 2.765169 3.568040 2.765834 5.459995 4.327748 3.504437 1.097433 4.619077 3.375536 4.620468 3.376277 5.009033 4.482421 5.010563 4.483755 6.076958 5.666029 6.077363 5.040261 5.040500 3.617300 3.825975 3.826249 4.360400 0.000000 7.437137 6.179780 6.174557 4.581387 4.875105 2.216914 4.554632 3.477471 4.028865 2.753119 6.145291 5.571865 2.812636 1.095300 5.766107 4.039178 4.937051 2.727092 6.114483 5.373480 4.926592 3.969493 6.928021 6.077283 6.704205 6.403927 6.160800 5.040107 3.167667 2.642100 3.826163 1.766114 0.000000 6.172933 4.580806 7.438518 6.180223 4.875148 2.217009 4.028595 2.752763 4.554964 3.477925 6.145209 5.572126 2.812644 1.095347 4.936257 2.726527 5.766890 4.039707 4.925717 3.968636 6.115257 5.374191 6.703784 6.077124 6.928247 6.161000 6.404226 5.040487 2.641800 3.167909 3.826093 1.766108 1.747900 0.000000 2.579042 4.509875 7.574528 8.429809 2.739860 4.750864 2.178842 3.414872 4.249641 4.997386 2.873214 2.872867 5.667021 5.666102 1.088386 3.836267 5.231543 6.395340 2.127082 3.365591 6.573928 7.072468 2.242290 3.438338 3.746416 2.241828 3.746202 3.437572 5.947426 6.661702 5.444379 5.442904 6.660879 5.946525 0.000000 4.514270 2.586824 8.422249 7.565916 4.746374 2.731843 3.411831 2.173944 4.990718 4.241947 5.662452 5.662556 2.865061 2.864832 3.836296 1.088240 6.388601 5.223055 3.368798 2.132023 7.064682 6.565593 5.944049 5.439289 6.656680 5.944249 6.656598 5.439294 2.235457 3.738130 3.431168 3.430899 3.737918 2.235159 4.924008 0.000000 7.574769 8.429984 2.578734 4.509891 2.739954 4.750918 4.249690 4.997386 2.178981 3.414872 2.872638 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8.002601 7.566254 3.723723 2.506600 3.893016 2.536471 4.354716 3.872287 2.446712 1.424447 4.792607 4.792379 3.033093 3.032818 5.777677 5.061191 2.792053 0.000000 1.401536 2.380165 8.736582 9.011042 3.844958 4.391251 2.468495 2.852648 5.032545 5.230054 4.332490 4.332289 5.086860 5.086655 1.399544 2.438428 6.314973 6.626466 0.000000 2.450951 1.416197 8.959793 8.800284 4.377076 3.844770 2.838859 2.464972 5.221893 5.026725 5.070908 5.070794 4.336610 4.336401 2.426138 1.399391 6.615056 6.314667 1.417441 0.000000 8.736574 9.011040 1.401543 2.380166 3.844958 4.391232 5.032541 5.230045 2.468490 2.852637 4.332517 4.332294 5.086745 5.086678 6.314969 6.626461 1.399542 2.438426 7.501020 7.629167 0.000000 8.959799 8.800297 2.450950 1.416184 4.377090 3.844761 5.221902 5.026729 2.838872 2.464976 5.071017 5.070736 4.336575 4.336353 6.615066 6.314676 2.426147 1.399398 7.629182 7.491669 1.417442 0.000000 4.590662 6.187198 6.225795 7.499859 2.216215 4.945764 2.767038 4.064757 3.497262 4.592690 1.104108 2.804434 5.664248 6.223567 2.708700 4.976048 4.044216 5.813036 3.954944 4.943360 5.387370 6.148430 0.000000 5.436110 6.324334 5.436131 6.324596 2.209960 4.059856 2.783347 3.606023 2.783373 3.606109 1.104650 3.522826 4.419433 5.543133 3.375926 4.662190 3.375907 4.662399 4.489388 5.034085 4.489457 5.034287 1.788715 0.000000 6.225806 7.499741 4.590641 6.187320 2.216214 4.945746 3.497258 4.592647 2.767026 4.064777 1.104109 2.804458 5.664201 6.223565 4.044245 5.812938 2.708652 4.976135 5.387357 6.148338 3.954954 4.943449 1.784033 1.788716 0.000000 4.590284 6.187017 6.225633 7.499558 2.216207 4.945726 2.766957 4.064708 3.497233 4.592612 2.804451 1.104112 6.223486 5.664294 2.708422 4.975955 4.044153 5.812831 3.954658 4.943175 5.387206 6.148196 2.602835 3.821857 3.155602 0.000000 6.225551 7.499642 4.590393 6.186971 2.216204 4.945761 3.497224 4.592652 2.767001 4.064726 2.804417 1.104110 6.223495 5.664354 4.044078 5.812913 2.708535 4.975931 5.387178 6.148237 3.954720 4.943175 3.155514 3.821844 2.602825 1.784061 0.000000 5.435705 6.324187 5.435698 6.323926 2.209957 4.059847 2.783308 3.606037 2.783280 3.605951 3.522820 1.104651 5.543093 4.419549 3.375664 4.662154 3.375686 4.661950 4.489100 5.033924 4.489029 5.033744 3.821861 4.382562 3.821863 1.788726 1.788725 0.000000 6.243981 4.717241 7.527160 6.340590 4.948276 2.219143 4.069737 2.771953 4.597083 3.500046 5.666004 6.226233 1.104736 2.807970 4.983769 2.717699 5.817964 4.050715 4.964016 3.966259 6.165378 5.393131 6.245606 5.132310 6.495176 6.767461 6.998504 6.146218 0.000000 7.527282 6.340572 6.243886 4.717276 4.948313 2.219140 4.597143 3.500062 4.069734 2.771968 5.666080 6.226243 1.104736 2.807906 5.818070 4.050682 4.983712 2.717762 6.165474 5.393142 4.963952 3.966267 6.495285 5.132420 6.245638 6.998505 6.767500 6.146190 1.782604 0.000000 6.336245 5.520010 6.335938 5.519932 4.058049 2.208884 3.606342 2.782391 3.606221 2.782318 4.417809 5.540994 1.104380 3.522681 4.663735 3.378244 4.663499 3.378222 5.046534 4.489750 5.046287 4.489629 5.129512 3.702842 5.129425 6.141173 6.141143 5.736733 1.788861 1.788861 0.000000 6.335678 5.519491 6.335977 5.519548 4.058203 2.208884 3.606299 2.782296 3.606423 2.782369 5.541129 4.418001 3.522688 1.104381 4.663457 3.377915 4.663686 3.377924 5.046073 4.489279 5.046299 4.489401 6.141296 5.736850 6.141341 5.129594 5.129707 3.703032 3.824858 3.824851 4.380780 0.000000 7.527067 6.340439 6.243705 4.716804 4.948307 2.219133 4.597109 3.500049 4.069711 2.771872 6.226235 5.666075 2.807979 1.104740 5.817950 4.050622 4.983648 2.717360 6.165311 5.393012 4.963762 3.965911 6.998528 6.146205 6.767487 6.495235 6.245665 5.132391 3.159952 2.609012 3.824862 1.788858 0.000000 6.243813 4.717057 7.527105 6.340258 4.948407 2.219131 4.069815 2.771993 4.597173 3.500025 6.226302 5.666224 2.807893 1.104737 4.983750 2.717605 5.818025 4.050461 4.963901 3.966113 6.165314 5.392912 6.767585 6.146225 6.998585 6.245767 6.495418 5.132579 2.608990 3.159728 3.824830 1.788859 1.782618 0.000000 2.612057 4.510761 7.600886 8.491129 2.731659 4.802897 2.197590 3.451092 4.243466 5.007582 2.869558 2.869251 5.733682 5.733555 1.093736 3.885174 5.213200 6.411389 2.130766 3.400923 6.564345 7.075932 2.214869 3.437423 3.751596 2.214422 3.751329 3.437026 6.004882 6.724620 5.501211 5.500923 6.724472 6.004856 0.000000 4.601159 2.760579 8.470699 7.681065 4.791294 2.713516 3.443854 2.187491 4.994244 4.225608 5.723427 5.723418 2.853085 2.852926 3.889468 1.097540 6.396972 5.198824 3.425529 2.153129 7.071482 6.546753 5.995088 5.492364 6.711436 5.995017 6.711434 5.492363 2.204252 3.735483 3.422861 3.422520 3.735447 2.204076 4.982360 0.000000 7.600892 8.491142 2.612052 4.510755 2.731674 4.802895 4.243479 5.007588 2.197592 3.451091 2.869455 2.869413 5.733549 5.733650 5.213212 6.411397 1.093736 3.885176 6.564360 7.075932 2.130759 3.400927 3.751502 3.437289 2.214715 3.751508 2.214655 3.437180 6.724486 6.004804 5.500936 5.501202 6.004786 6.724607 5.139378 7.144654 0.000000 8.470687 7.681059 4.601166 2.760585 4.791292 2.713490 4.994233 4.225592 3.443857 2.187486 5.723563 5.723295 2.853191 2.852701 6.396964 5.198814 3.889470 1.097539 7.071478 6.546735 3.425530 2.153138 6.711560 5.492622 5.995199 6.711306 5.994960 5.492100 3.735601 2.204422 3.422966 3.422388 2.203722 3.735140 7.144639 5.102183 4.982362 0.000000 0.993108 2.176753 10.686203 10.942044 5.762870 6.174233 4.428230 4.673796 6.992066 7.148284 6.089231 6.089037 6.695803 6.695571 3.240893 3.853010 8.260256 8.522971 1.960246 2.460923 9.460394 9.571101 5.510839 6.208409 7.123324 5.510560 7.123139 6.208134 6.339736 7.781301 6.659144 6.658616 7.781125 6.339587 3.574451 4.549477 8.453694 8.886008 0.000000 3.703250 0.986808 10.614208 10.073634 6.294761 5.040048 4.758916 4.024932 6.945401 6.462857 7.002033 7.001987 5.155242 5.155056 4.420052 2.611915 8.366184 7.572103 3.236592 2.005222 9.238048 8.876582 6.897493 6.834348 8.085869 6.897377 8.085827 6.834301 4.385476 6.084745 5.466357 5.465913 6.084668 4.385314 5.343139 2.449106 8.935559 7.544657 3.138853 0.000000 10.686198 10.942042 0.993110 2.176743 5.762874 6.174211 6.992064 7.148275 4.428228 4.673783 6.089292 6.089022 6.695692 6.695572 8.260255 8.522966 3.240894 3.853002 9.460397 9.571087 1.960249 2.460909 7.123367 6.208533 5.510888 7.123158 5.510600 6.208016 7.781213 6.339671 6.658898 6.658834 6.339420 7.781084 8.453684 8.886011 3.574446 4.549474 11.419316 11.127714 0.000000 10.614207 10.073640 3.703250 0.986808 6.294767 5.040033 6.945401 6.462853 4.758922 4.024930 7.002170 7.001887 5.155248 5.154945 8.366186 7.572105 4.420056 2.611917 9.238055 8.876575 3.236595 2.005217 8.085990 6.834606 6.897609 8.085739 6.897341 6.834052 6.084786 4.385519 5.466300 5.465958 4.385075 6.084451 8.935552 7.544669 5.343137 2.449118 11.127721 9.980785 3.138842 0.000000 0.5926367 0.1732409 0.1424658 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= 248 248 248 248 249 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 75988 LenC2= 13235 LenP2D= 42553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.068613707569 -997.180155473786 -0.111541766217 -997.443808517435 -0.263653043649 -997.460476843128 -0.016668325693 -997.512145116398 -0.051668273270 -997.514724704209 -0.002579587810 -997.514889843642 -0.000165139433 -997.514935415309 -0.000045571667 -997.514940375390 -0.000004960082 -997.514038398901 0.000901976489 -997.514039663898 -0.000001264997 -997.514039528883 0.000000135014 -997.514039781790 -0.000000252907 -997.514039788412 -0.000000006622 -997.514039792120 -0.000000003708 -997.514039792424 -0.000000000305 -997.514039792457 -0.000000000033 -997.514039792489 -0.000000000032 -997.514039792 18 9.938181990616e+02 -6.019212037047e+03 2.182362589513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755189. IVT= 226114 IEndB= 226114 NGot= 2818572288 MDV= 2242706760 LenX= 2242706760 LenY= 2242638719 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05494014e-04 2.05937483e+00 8.01649544e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018006815 -0.023760691 -0.000023401 -0.040834261 -0.001128944 0.000019541 0.017828922 -0.023702541 -0.000017453 0.040972913 -0.001082193 -0.000003134 0.000047062 -0.008077990 0.000105124 0.000018557 0.007891053 -0.000101682 0.001046754 -0.003600348 -0.000018605 0.003598424 0.005515237 -0.000016847 -0.000981091 -0.003723748 -0.000041172 -0.003658761 0.005602616 0.000063929 -0.000002362 -0.003551531 -0.004481491 -0.000038735 -0.003492770 0.004350328 -0.000026513 0.002906645 -0.004353573 0.000009472 0.002991241 0.004371823 0.010019618 -0.004033879 -0.000034193 0.014526172 -0.003388809 0.000005282 -0.010111921 -0.003917899 -0.000011098 -0.014669383 -0.003237693 -0.000047564 0.016166413 -0.012383266 0.000114785 0.038898642 0.018104208 -0.000071619 -0.016112865 -0.012572879 0.000025322 -0.038845636 0.017955724 0.000034033 -0.006560504 -0.001938696 0.001773865 0.000001776 0.003808052 -0.003418880 0.006539981 -0.001918911 0.001780990 -0.006562311 -0.001951733 -0.001769456 0.006583386 -0.001957831 -0.001774633 0.000002115 0.003844624 0.003452055 -0.006671027 0.002384175 0.001539615 0.006680527 0.002384596 0.001552202 0.000002345 -0.003762496 -0.003199422 0.000001302 -0.003791622 0.003248659 0.006660066 0.002386006 -0.001534702 -0.006630001 0.002362324 -0.001553377 -0.001827262 -0.003676828 0.000005743 0.000809154 0.007449417 -0.000001513 0.001838045 -0.003667415 -0.000002254 -0.000821140 0.007386226 0.000004401 -0.017090676 0.007103195 0.000006437 -0.003876194 0.013529614 0.000001290 0.017209716 0.007172188 0.000010243 0.003866098 0.013543571 0.000010400 0.040972913 0.009924944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.533843181604 -997.533943001043 -0.000099819439 -997.533925499284 0.000017501759 -997.533955513941 -0.000030014656 -997.533187080366 0.000768433575 -997.533187707516 -0.000000627150 -997.533187685714 0.000000021802 -997.533188335530 -0.000000649816 -997.533188384603 -0.000000049073 -997.533188386479 -0.000000001876 -997.533188386767 -0.000000000288 -997.533188386771 -0.000000000005 -997.533188386761 0.000000000011 -997.533188387 13 9.926333825475e+02 -5.982862685512e+03 2.165042432284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755189. IVT= 226114 IEndB= 226114 NGot= 2818572288 MDV= 2242706760 LenX= 2242706760 LenY= 2242638719 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806486 -18.806484 -18.782884 -18.782882 -9.966728 -9.966724 -9.960098 -9.960095 -9.927977 -9.921796 -9.909731 -9.909729 -9.908050 -9.908048 -9.907379 -9.907374 -9.895786 -9.895781 -9.887372 -9.887371 -9.878450 -9.878448 -0.985287 -0.985283 -0.956090 -0.956086 -0.798175 -0.772912 -0.740955 -0.730097 -0.680037 -0.667443 -0.658882 -0.649381 -0.619355 -0.610676 -0.593356 -0.576115 -0.565083 -0.550970 -0.523180 -0.508440 -0.508430 -0.482408 -0.479064 -0.453947 -0.442839 -0.410423 -0.400354 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.47993 0.15046 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.433959 -0.482111 -0.433964 -0.482105 -0.121112 -0.127980 0.453069 0.474035 0.453078 0.474043 -0.748075 -0.748047 -0.746518 -0.746500 -0.589531 -0.595089 -0.589539 -0.595085 0.084056 0.107217 0.084065 0.107198 0.227160 0.229994 0.227154 0.227149 0.227153 0.229994 0.217034 0.217038 0.237979 0.237981 0.217023 0.217025 0.265046 0.228028 0.265047 0.228028 0.382404 0.369607 0.382403 0.369610 0.00000 -2.90114204e-05 2.19865467e+00 -1.95035447e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 5.5884 -0.0005 5.5884 -125.8284 -116.0318 -135.0536 0.0004 0.0028 0.0017 -0.1905 9.6061 -9.4157 0.0004 0.0028 0.0017 -0.0067 43.3183 -0.0428 0.0029 131.7409 -0.0230 -0.0003 -2.3103 -0.0132 0.0051 -6139.9182 -2066.6863 -485.3432 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AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000110470 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16084.inp" -scrdir="/scratch/" chk=000110470-Freq.chk nprocshared=12 mem=21GB #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 000110470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001164 0.000326 0.007843 0.001891 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.319789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.6536434249 260 608 260 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718414 0.000000 9.913783 10.354686 0.000000 10.354680 10.069787 2.718414 0.000000 4.958687 5.785981 4.958695 5.785983 0.000000 5.792698 5.042690 5.792686 5.042670 3.130987 0.000000 3.744844 4.250978 6.280399 6.624976 1.540517 2.612955 0.000000 4.254138 3.797965 6.595032 6.341994 2.610580 1.540721 1.420582 0.000000 6.280393 6.624978 3.744849 4.250980 1.540516 2.612950 2.564056 2.930283 0.000000 6.595033 6.342002 4.254134 3.797958 2.610582 1.540713 2.930285 2.561765 1.420584 0.000000 5.223310 6.410601 5.223311 6.410740 1.565554 4.234190 2.524330 3.659046 2.524337 3.659090 0.000000 5.223032 6.410493 5.223085 6.410388 1.565559 4.234193 2.524294 3.659049 2.524303 3.659020 2.553308 0.000000 6.437552 5.328238 6.437409 5.328228 4.234349 1.565981 3.661479 2.525485 3.661426 2.525461 4.943301 5.564018 0.000000 6.437293 5.328008 6.437356 5.327907 4.234427 1.565972 3.661479 2.525463 3.661502 2.525441 5.564071 4.943413 2.554260 0.000000 2.429444 3.673318 7.484631 8.024921 2.533126 3.895985 1.422960 2.449523 3.871299 4.353245 3.028130 3.027934 4.796349 4.796233 0.000000 3.723721 2.506604 8.002605 7.566251 3.893012 2.536488 2.446706 1.424449 4.354718 3.872294 4.792496 4.792464 3.033074 3.032931 2.792051 0.000000 7.484626 8.024923 2.429449 3.673318 2.533130 3.895974 3.871301 4.353241 1.422959 2.449519 3.028105 3.027996 4.796237 4.796288 5.055331 5.777677 0.000000 8.002601 7.566253 3.723723 2.506601 3.893016 2.536471 4.354717 3.872288 2.446712 1.424447 4.792607 4.792379 3.033093 3.032818 5.777677 5.061191 2.792054 0.000000 1.401535 2.380165 8.736583 9.011043 3.844959 4.391252 2.468495 2.852648 5.032545 5.230055 4.332490 4.332289 5.086860 5.086655 1.399545 2.438428 6.314974 6.626467 0.000000 2.450952 1.416197 8.959793 8.800284 4.377077 3.844770 2.838859 2.464972 5.221893 5.026726 5.070908 5.070794 4.336610 4.336400 2.426138 1.399391 6.615056 6.314667 1.417441 0.000000 8.736573 9.011040 1.401543 2.380167 3.844958 4.391231 5.032541 5.230045 2.468490 2.852637 4.332517 4.332294 5.086745 5.086679 6.314969 6.626461 1.399542 2.438426 7.501020 7.629167 0.000000 8.959799 8.800296 2.450951 1.416185 4.377090 3.844761 5.221902 5.026730 2.838872 2.464976 5.071018 5.070736 4.336575 4.336353 6.615066 6.314676 2.426147 1.399398 7.629182 7.491669 1.417443 0.000000 4.590661 6.187198 6.225795 7.499859 2.216215 4.945764 2.767038 4.064757 3.497262 4.592690 1.104108 2.804434 5.664248 6.223567 2.708700 4.976048 4.044216 5.813036 3.954945 4.943360 5.387370 6.148431 0.000000 5.436109 6.324333 5.436131 6.324597 2.209960 4.059856 2.783347 3.606022 2.783373 3.606110 1.104650 3.522825 4.419433 5.543133 3.375925 4.662189 3.375907 4.662399 4.489388 5.034085 4.489457 5.034288 1.788715 0.000000 6.225806 7.499742 4.590641 6.187320 2.216214 4.945747 3.497258 4.592647 2.767027 4.064777 1.104110 2.804459 5.664201 6.223565 4.044245 5.812938 2.708651 4.976135 5.387357 6.148339 3.954954 4.943449 1.784033 1.788717 0.000000 4.590283 6.187017 6.225633 7.499558 2.216207 4.945726 2.766956 4.064708 3.497232 4.592612 2.804450 1.104111 6.223486 5.664294 2.708421 4.975954 4.044153 5.812831 3.954658 4.943175 5.387206 6.148196 2.602835 3.821856 3.155601 0.000000 6.225550 7.499642 4.590393 6.186972 2.216204 4.945761 3.497223 4.592652 2.767001 4.064727 2.804417 1.104110 6.223495 5.664353 4.044077 5.812912 2.708535 4.975931 5.387178 6.148237 3.954720 4.943175 3.155514 3.821843 2.602825 1.784060 0.000000 5.435704 6.324187 5.435698 6.323926 2.209957 4.059847 2.783308 3.606037 2.783280 3.605951 3.522820 1.104650 5.543094 4.419550 3.375664 4.662154 3.375686 4.661950 4.489100 5.033924 4.489029 5.033744 3.821861 4.382561 3.821862 1.788725 1.788724 0.000000 6.243981 4.717241 7.527160 6.340590 4.948276 2.219143 4.069738 2.771953 4.597082 3.500045 5.666004 6.226232 1.104736 2.807970 4.983769 2.717698 5.817963 4.050715 4.964015 3.966259 6.165378 5.393131 6.245606 5.132310 6.495176 6.767460 6.998504 6.146218 0.000000 7.527282 6.340572 6.243887 4.717276 4.948313 2.219140 4.597143 3.500063 4.069734 2.771968 5.666081 6.226242 1.104736 2.807906 5.818070 4.050681 4.983712 2.717762 6.165474 5.393142 4.963952 3.966267 6.495285 5.132421 6.245639 6.998505 6.767500 6.146190 1.782604 0.000000 6.336245 5.520010 6.335938 5.519932 4.058048 2.208884 3.606342 2.782391 3.606220 2.782317 4.417809 5.540994 1.104379 3.522681 4.663735 3.378244 4.663499 3.378221 5.046535 4.489750 5.046287 4.489629 5.129512 3.702842 5.129425 6.141172 6.141142 5.736733 1.788861 1.788861 0.000000 6.335678 5.519491 6.335978 5.519548 4.058203 2.208884 3.606300 2.782296 3.606422 2.782370 5.541129 4.418000 3.522689 1.104382 4.663457 3.377915 4.663686 3.377925 5.046073 4.489279 5.046300 4.489401 6.141296 5.736850 6.141341 5.129593 5.129707 3.703032 3.824858 3.824851 4.380780 0.000000 7.527067 6.340439 6.243705 4.716804 4.948307 2.219133 4.597110 3.500050 4.069711 2.771871 6.226235 5.666075 2.807979 1.104740 5.817951 4.050622 4.983648 2.717360 6.165311 5.393012 4.963762 3.965911 6.998528 6.146205 6.767487 6.495235 6.245665 5.132391 3.159952 2.609011 3.824861 1.788859 0.000000 6.243813 4.717056 7.527105 6.340259 4.948407 2.219131 4.069815 2.771994 4.597172 3.500025 6.226302 5.666223 2.807894 1.104737 4.983750 2.717605 5.818025 4.050461 4.963901 3.966112 6.165315 5.392912 6.767586 6.146225 6.998586 6.245767 6.495418 5.132579 2.608990 3.159727 3.824830 1.788859 1.782619 0.000000 2.612056 4.510761 7.600886 8.491130 2.731660 4.802898 2.197590 3.451092 4.243467 5.007583 2.869559 2.869251 5.733683 5.733556 1.093736 3.885174 5.213201 6.411390 2.130766 3.400924 6.564346 7.075933 2.214870 3.437423 3.751597 2.214422 3.751329 3.437025 6.004882 6.724621 5.501212 5.500923 6.724473 6.004856 0.000000 4.601159 2.760579 8.470699 7.681066 4.791295 2.713516 3.443854 2.187491 4.994244 4.225608 5.723427 5.723418 2.853085 2.852925 3.889468 1.097540 6.396972 5.198824 3.425528 2.153129 7.071482 6.546753 5.995088 5.492364 6.711436 5.995017 6.711434 5.492363 2.204253 3.735484 3.422861 3.422520 3.735447 2.204076 4.982360 0.000000 7.600892 8.491142 2.612052 4.510756 2.731674 4.802894 4.243479 5.007589 2.197593 3.451091 2.869456 2.869414 5.733549 5.733650 5.213212 6.411397 1.093735 3.885176 6.564361 7.075932 2.130759 3.400927 3.751503 3.437290 2.214715 3.751508 2.214655 3.437180 6.724486 6.004804 5.500935 5.501202 6.004786 6.724607 5.139379 7.144654 0.000000 8.470686 7.681058 4.601166 2.760586 4.791292 2.713490 4.994234 4.225592 3.443856 2.187485 5.723563 5.723294 2.853191 2.852701 6.396963 5.198814 3.889470 1.097539 7.071478 6.546734 3.425530 2.153138 6.711560 5.492622 5.995199 6.711306 5.994959 5.492099 3.735601 2.204422 3.422966 3.422388 2.203721 3.735140 7.144639 5.102183 4.982362 0.000000 0.993108 2.176753 10.686203 10.942044 5.762870 6.174233 4.428229 4.673795 6.992065 7.148284 6.089231 6.089037 6.695803 6.695570 3.240893 3.853009 8.260255 8.522971 1.960245 2.460923 9.460394 9.571101 5.510839 6.208408 7.123324 5.510560 7.123138 6.208133 6.339736 7.781301 6.659144 6.658615 7.781125 6.339587 3.574450 4.549476 8.453694 8.886008 0.000000 3.703250 0.986807 10.614208 10.073635 6.294761 5.040048 4.758916 4.024932 6.945401 6.462857 7.002033 7.001986 5.155243 5.155056 4.420052 2.611915 8.366184 7.572103 3.236592 2.005222 9.238048 8.876582 6.897493 6.834348 8.085869 6.897376 8.085826 6.834301 4.385476 6.084745 5.466357 5.465914 6.084669 4.385314 5.343139 2.449106 8.935559 7.544657 3.138852 0.000000 10.686197 10.942042 0.993110 2.176742 5.762873 6.174210 6.992064 7.148275 4.428228 4.673782 6.089292 6.089022 6.695691 6.695572 8.260254 8.522965 3.240894 3.853001 9.460397 9.571087 1.960248 2.460908 7.123367 6.208533 5.510887 7.123158 5.510601 6.208016 7.781212 6.339670 6.658897 6.658834 6.339419 7.781083 8.453685 8.886011 3.574446 4.549474 11.419315 11.127713 0.000000 10.614206 10.073640 3.703250 0.986807 6.294766 5.040032 6.945402 6.462853 4.758922 4.024930 7.002170 7.001887 5.155248 5.154945 8.366186 7.572105 4.420056 2.611916 9.238056 8.876575 3.236595 2.005216 8.085990 6.834606 6.897609 8.085738 6.897341 6.834052 6.084786 4.385518 5.466300 5.465959 4.385074 6.084451 8.935552 7.544669 5.343137 2.449118 11.127721 9.980785 3.138841 0.000000 C18H20O4 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 0 280.19019999999983 AuxInfo=1/0/N:11,12,13,14,15,17,16,18,7,9,8,10,19,21,20,22,5,6,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOOCCC3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6s9;s5;s5;s6;s6;s7;s8;s9;s10;s1s15;s2s16s19;s3s17;s4s18s21;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926366 0.1732409 0.1424658 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= 14878 NPrTT= 75988 LenC2= 13235 LenP2D= 42553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.107106459709 -997.199206946547 -0.092100486838 -997.461756998214 -0.262550051667 -997.483376570118 -0.021619571904 -997.530324261631 -0.046947691513 -997.533675707108 -0.003351445478 -997.533906452901 -0.000230745793 -997.533949932564 -0.000043479663 -997.533956846570 -0.000006914006 -997.533187143141 0.000769703430 -997.533188227544 -0.000001084404 -997.533188090136 0.000000137408 -997.533188374624 -0.000000284488 -997.533188382500 -0.000000007877 -997.533188385619 -0.000000003119 -997.533188386057 -0.000000000437 -997.533188386068 -0.000000000012 -997.533188386072 -0.000000000004 -997.533188386 18 9.926333824582e+02 -5.982862606089e+03 2.165042391819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584755621. IVT= 226546 IEndB= 226546 NGot= 2818572288 MDV= 2242706328 LenX= 2242706328 LenY= 2242638287 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541399. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.47D+02 1.23D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.27D+02 1.77D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.95D-01 9.42D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.43D-04 1.87D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 6.04D-08 2.41D-05. 15 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 6.28D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.80D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.942 0.000 220.275 0.006 0.000 117.251 518.215 -0.001 448.033 0.012 0.000 186.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4070S Wed Aug 9 22:10:33 2017 -18.80649 -18.80648 -18.78288 -18.78288 -9.96673 -9.96672 -9.96010 -9.96010 -9.92798 -9.92180 -9.90973 -9.90973 -9.90805 -9.90805 -9.90738 -9.90737 -9.89579 -9.89578 -9.88737 -9.88737 -9.87845 -9.87845 -0.98529 -0.98528 -0.95609 -0.95609 -0.79818 -0.77291 -0.74095 -0.73010 -0.68004 -0.66744 -0.65888 -0.64938 -0.61935 -0.61068 -0.59336 -0.57611 -0.56508 -0.55097 -0.52318 -0.50844 -0.50843 -0.48241 -0.47906 -0.45395 -0.44284 -0.41042 -0.40035 -0.39756 -0.39047 -0.38914 -0.38709 -0.37729 -0.37223 -0.36778 -0.36403 -0.36270 -0.35612 -0.34681 -0.34575 -0.33885 -0.33424 -0.33382 -0.31065 -0.30970 -0.30817 -0.30800 -0.30608 -0.29736 -0.29670 -0.29573 -0.27412 -0.27305 -0.26808 -0.25851 -0.20778 -0.20515 -0.18266 -0.17950 -0.03900 -0.02592 -0.01925 -0.01321 0.01034 0.01093 0.05884 0.06808 0.08659 0.09533 0.09617 0.10088 0.10820 0.11202 0.11290 0.11465 0.11749 0.12420 0.13434 0.13972 0.14754 0.15229 0.15435 0.15784 0.16829 0.16862 0.18350 0.18703 0.19417 0.19966 0.20570 0.20729 0.20979 0.21667 0.21698 0.21731 0.22533 0.22677 0.23400 0.23762 0.25367 0.26780 0.26899 0.27994 0.28155 0.28639 0.28773 0.30899 0.31951 0.32149 0.32403 0.32831 0.33725 0.33845 0.33901 0.34589 0.35573 0.37425 0.38327 0.38737 0.39054 0.39217 0.39802 0.40317 0.40634 0.40761 0.41020 0.41055 0.41305 0.42526 0.42884 0.43154 0.43619 0.45132 0.45896 0.45950 0.46864 0.47773 0.47915 0.49607 0.50227 0.52034 0.52804 0.54158 0.54944 0.55204 0.56449 0.57924 0.58117 0.59461 0.59879 0.61285 0.61291 0.64951 0.65003 0.65744 0.67120 0.67171 0.67545 0.68272 0.70096 0.72610 0.72647 0.75125 0.77732 0.78068 0.78264 0.78721 0.80774 0.81683 0.84445 0.86511 0.87071 0.88502 0.89773 0.92843 0.93017 0.93049 0.93607 0.94688 0.96615 0.99495 1.00473 1.00511 1.01991 1.02068 1.03069 1.04522 1.08234 1.10134 1.10146 1.12026 1.12134 1.13582 1.14093 1.15015 1.15171 1.15962 1.16488 1.16900 1.18422 1.21165 1.21998 1.22612 1.23222 1.31427 1.32086 1.34323 1.34672 1.36364 1.43898 1.44638 1.46364 1.52780 1.71764 1.72401 1.76296 1.76915 22.28235 22.40974 22.54810 22.59184 22.60238 22.60512 22.61146 22.63369 22.64118 22.65418 22.71438 22.72968 22.74536 22.76894 22.79091 22.80339 22.82411 22.85596 41.50610 41.50702 41.53560 41.53625 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.433959 -0.482111 -0.433964 -0.482105 -0.121112 -0.127980 0.453070 0.474035 0.453078 0.474043 -0.748075 -0.748048 -0.746517 -0.746500 -0.589531 -0.595089 -0.589539 -0.595085 0.084055 0.107217 0.084064 0.107198 0.227160 0.229994 0.227154 0.227149 0.227153 0.229994 0.217034 0.217038 0.237979 0.237981 0.217022 0.217025 0.265046 0.228028 0.265047 0.228028 0.382404 0.369607 0.382403 0.369610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.051555 -0.112504 -0.051561 -0.112495 -0.121112 -0.127980 0.453070 0.474035 0.453078 0.474043 -0.063767 -0.063752 -0.074467 -0.074472 -0.324486 -0.367061 -0.324493 -0.367057 0.084055 0.107217 0.084064 0.107198 0.00000 -2.17221976e-06 2.19865579e+00 1.94568284e-04 2.91942452e+02 6.09796568e-05 2.20274881e+02 6.47768977e-03 1.79110111e-04 1.17251153e+02 -15.0891 -12.7131 -6.1633 -0.0007 -0.0005 -0.0002 26.9788 60.1268 69.0412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9758 60.1268 68.9743 79.3162 124.8053 143.0508 161.4176 188.2381 192.0552 223.4150 230.9893 232.8269 235.8502 247.0962 265.1529 266.0819 267.0522 271.5319 287.5151 296.0244 305.6765 305.9125 315.2634 327.0722 344.8543 388.8082 421.3543 421.8733 424.2122 466.4755 468.2251 498.8400 505.7801 530.1403 556.4529 561.8352 570.5266 618.9254 642.8350 663.9208 670.2997 670.6203 719.6251 741.4702 750.6549 752.3696 791.2110 837.9191 842.4518 846.5314 885.3812 887.5704 894.0416 899.2540 915.4634 919.9092 1000.4031 1006.0286 1015.2676 1019.3549 1093.5679 1093.7734 1106.9821 1112.7923 1120.6830 1133.1388 1162.9164 1167.3615 1184.5415 1185.7174 1200.3321 1201.6213 1234.8887 1242.9416 1269.5103 1289.4174 1302.1528 1323.2442 1380.1292 1383.1492 1393.9074 1397.0545 1401.6636 1409.8525 1424.0853 1430.1615 1459.5514 1460.9596 1466.2858 1467.4596 1478.4641 1479.0272 1480.5427 1486.7716 1512.7971 1518.8251 1603.9886 1617.8872 1632.1137 1637.1359 2980.3130 2983.3931 2984.1036 2986.7751 3072.7095 3077.5550 3081.8551 3083.9403 3084.5399 3086.4997 3087.6523 3088.3132 3110.2212 3111.2257 3157.5859 3158.4211 3531.9863 3532.2037 3618.8506 3619.0086 3.7757 5.4109 4.0832 4.8952 2.6120 5.7238 1.3343 5.6037 1.3385 2.3101 2.0431 1.3840 1.0287 4.4338 1.1649 1.0995 3.3454 4.7053 4.6550 6.0689 2.9412 3.0842 3.1197 4.7295 2.9859 4.1815 4.1229 3.8256 3.3839 1.1310 1.1057 3.4511 3.6369 4.5621 4.4324 5.7662 3.8980 6.1694 4.0573 7.7984 6.4986 6.4553 3.4851 2.6664 5.0332 2.9978 5.6641 2.2605 1.5906 1.6378 1.4867 1.5167 3.4213 2.6142 1.5855 1.5823 2.4313 3.4337 1.2607 1.2627 1.9355 1.9217 1.8139 1.7482 3.5007 3.7496 1.5913 1.5609 2.3360 1.4396 1.9912 1.9758 3.7526 1.7373 1.8166 2.4402 3.3819 3.3341 1.1739 1.1721 7.0873 1.4342 1.2058 3.4792 2.8944 3.3097 1.0494 1.0488 1.0522 1.0515 1.0576 1.1457 1.0653 1.1572 3.0810 3.7012 7.3329 7.9947 6.9388 7.1092 1.0343 1.0350 1.0343 1.0350 1.0993 1.0988 1.0998 1.1007 1.1008 1.0991 1.1000 1.1000 1.0891 1.0894 1.0902 1.0903 1.0650 1.0650 1.0665 1.0665 0.0016 0.0115 0.0114 0.0181 0.0240 0.0690 0.0205 0.1170 0.0291 0.0679 0.0642 0.0442 0.0337 0.1595 0.0483 0.0459 0.1406 0.2044 0.2267 0.3133 0.1619 0.1701 0.1827 0.2981 0.2092 0.3724 0.4313 0.4012 0.3588 0.1450 0.1428 0.5060 0.5482 0.7554 0.8086 1.0724 0.7475 1.3924 0.9878 2.0253 1.7203 1.7105 1.0633 0.8637 1.6710 0.9998 2.0891 0.9351 0.6651 0.6915 0.6866 0.7040 1.6112 1.2455 0.7829 0.7889 1.4337 2.0476 0.7656 0.7731 1.3637 1.3545 1.3096 1.2755 2.5904 2.8366 1.2679 1.2532 1.9312 1.1925 1.6903 1.6808 3.3716 1.5814 1.7250 2.3903 3.3786 3.4396 1.3174 1.3212 8.1134 1.6493 1.3957 4.0745 3.4585 3.9884 1.3171 1.3189 1.3329 1.3341 1.3621 1.4767 1.3758 1.5071 4.1543 5.0305 11.1154 12.3295 10.8902 11.2265 5.4130 5.4274 5.4267 5.4399 6.1154 6.1318 6.1543 6.1680 6.1710 6.1690 6.1788 6.1813 6.2074 6.2132 6.4040 6.4084 7.8275 7.8287 8.2290 8.2299 0.1573 0.0000 2.4193 1.4518 0.0000 0.0164 0.0000 0.4888 0.0000 0.0000 4.1460 2.8528 0.1677 3.2389 295.5047 0.0107 4.3486 0.1296 34.3646 6.3300 0.3631 0.0001 0.3020 6.2262 0.0000 1.2453 0.1920 0.0000 19.7733 0.0071 262.9074 0.0016 0.0000 7.6001 20.3384 36.8217 16.3699 5.6939 0.2088 0.0000 1.6804 0.0643 14.0181 0.0000 20.7537 1.2306 1.3881 113.5877 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