Gaussian 09 GINC-KIMIK2063 CBGUSER 000198705 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8393.inp" -scrdir="/scratch/" chk=000198705.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198705 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 7 8 14 15 14 15 6 7 9 14 8 10 15 11 16 12 17 13 18 19 13 20 21 12 22 23 24 25 26 27 1.4685 1.4685 1.417 1.417 1.1923 1.1923 1.5787 1.5631 1.5285 1.5275 1.5631 1.5285 1.5275 1.5479 1.0948 1.5479 1.0948 1.5426 1.1053 1.1079 1.5426 1.1079 1.1053 1.552 1.1029 1.0992 1.0992 1.1029 1.1046 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 6 6 6 7 7 9 5 5 5 8 8 10 1 1 1 5 5 11 1 1 1 6 6 12 5 5 5 13 13 18 6 6 6 13 13 20 7 7 7 12 12 22 8 8 8 11 11 24 9 9 9 10 10 26 2 2 3 2 2 4 1 2 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 15 15 15 8 15 7 9 14 9 14 14 8 10 15 10 15 15 5 11 16 11 16 16 6 12 17 12 17 17 13 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 5 5 4 6 6 98.0963 112.2103 101.803 107.6946 104.6712 118.332 111.174 111.7067 101.803 107.6945 104.6713 118.3323 111.1725 111.708 100.2091 101.3698 107.7709 110.7978 116.3732 117.5419 100.2084 101.3699 107.7706 110.7986 116.373 117.542 107.0682 111.469 111.3053 111.3205 110.5812 105.1651 107.068 111.3059 111.4688 110.5815 111.3199 105.1651 102.4267 110.3951 113.2714 111.2939 112.4613 107.0491 102.427 113.2716 110.3949 112.4614 111.2936 107.0489 108.7543 110.7144 110.3067 110.7145 110.3067 106.0342 118.5734 109.1862 132.2294 118.5733 109.1861 132.2293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 15 15 14 14 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 9 9 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 8 8 10 10 1 1 1 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 8 8 8 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 5 11 16 6 12 17 3 5 4 6 8 10 15 8 10 15 8 10 15 1 11 16 1 11 16 1 11 16 13 18 19 13 18 19 13 18 19 2 3 2 3 2 3 1 12 17 1 12 17 1 12 17 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 12 22 23 12 22 23 12 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 8 24 25 8 24 25 8 24 25 58.3566 -55.4857 -179.5231 -58.3578 55.485 179.5225 -178.2533 2.8054 178.2684 -2.808 -0.0021 -125.1422 115.8547 125.1379 -0.0022 -119.0053 -115.8606 118.9993 -0.0038 -34.7512 71.6689 -150.5646 -152.4895 -46.0694 91.6971 76.252 -177.328 -39.5614 -7.9023 -129.8703 113.0581 106.6762 -15.2918 -132.3634 -122.3048 115.7273 -1.3443 -1.6143 179.6414 -110.7716 70.4841 114.6421 -64.1022 34.7546 -71.6654 150.5672 152.4929 46.0728 -91.6946 -76.248 177.332 39.5646 7.9059 -113.0552 129.8729 -106.6726 132.3663 15.2944 122.309 1.3479 -115.724 1.6207 -179.656 110.7774 -70.4993 -114.6362 64.0871 33.5747 -85.0233 154.95 -72.0757 169.3263 49.2996 150.7026 32.1046 -87.9221 -33.5733 -154.949 85.0245 72.0766 -49.2991 -169.3256 -150.7009 87.9235 -32.103 12.998 134.8521 -108.0955 135.059 -103.0869 13.9654 -108.4202 13.4339 130.4862 -12.9994 -134.8535 108.0941 108.4197 -13.4344 -130.4868 -135.0597 103.0863 -13.9661 -0.0009 121.9291 -117.9626 117.961 -120.1091 -0.0008 -121.9303 -0.0004 120.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6301 LenP2D= 22391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.17D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00340 0.00602 0.00682 0.00852 0.01708 0.02087 0.02474 0.02869 0.03057 0.03369 0.03374 0.04197 0.04420 0.04467 0.04825 0.05031 0.05253 0.05298 0.05440 0.05502 0.05674 0.05703 0.06408 0.06605 0.06642 0.06693 0.07163 0.07175 0.07189 0.07300 0.07699 0.07853 0.08929 0.09016 0.09486 0.09797 0.10240 0.11181 0.13149 0.13812 0.14125 0.20234 0.21205 0.22924 0.24769 0.24994 0.25676 0.26031 0.26506 0.26620 0.27001 0.28116 0.28271 0.28634 0.29296 0.30181 0.30840 0.31783 0.32789 0.32824 0.33103 0.33111 0.33174 0.33336 0.33360 0.33396 0.33773 0.33977 0.34267 0.34326 0.38700 0.41768 0.97998 1.08807 RFO step: Lambda=-2.94654165D-07. 1 2 3 0.00089088 0.00000110 0.00000000 0.00000118 0.00000063 0.00000063 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 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 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 2.83455 2.83454 2.73019 2.73019 2.33007 2.33007 2.96081 2.96908 2.94349 2.89001 2.96906 2.94348 2.89001 2.93030 2.07518 2.93032 2.07517 2.94293 2.08554 2.08850 2.94293 2.08850 2.08553 2.97082 2.08264 2.08289 2.08289 2.08264 2.08645 2.08761 1.66423 1.92160 1.77956 1.86933 1.83597 2.08193 1.90987 1.96147 1.77955 1.86930 1.83597 2.08195 1.90976 1.96158 1.75554 1.78452 1.90244 1.94788 2.00244 2.03429 1.75545 1.78456 1.90243 1.94793 2.00242 2.03431 1.83833 1.95740 1.91502 1.97129 1.92066 1.86169 1.83830 1.91505 1.95739 1.92069 1.97126 1.86171 1.78060 1.90854 1.97246 1.93930 1.97810 1.88374 1.78063 1.97248 1.90851 1.97809 1.93927 1.88374 1.84529 1.94898 1.92834 1.94899 1.92832 1.86516 2.11261 1.91469 2.25574 2.11259 1.91467 2.25572 1.02588 -0.98262 3.13708 -1.02603 0.98250 -3.13717 -3.10070 0.05788 3.10276 -0.05813 -0.00024 -2.20007 1.99272 2.19958 -0.00025 -2.09065 -1.99332 2.09003 -0.00036 -0.62913 1.25275 -2.66754 -2.68189 -0.80001 1.56289 1.30863 -3.09267 -0.72977 -0.31993 -2.47077 1.74676 1.68564 -0.46519 -2.53085 -2.32780 1.80455 -0.26110 -0.03411 3.12628 -1.93434 1.22605 1.99390 -1.12890 0.62953 -1.25235 2.66787 2.68227 0.80038 -1.56258 -1.30819 3.09311 0.73015 0.32033 -1.74641 2.47110 -1.68522 2.53122 0.46554 2.32824 0.26150 -1.80418 0.03473 -3.12821 1.93491 -1.22803 -1.99331 1.12694 0.60994 -1.44463 2.73990 -1.25313 2.97548 0.87684 2.68248 0.62790 -1.47074 -0.60966 -2.73965 1.44489 1.25334 -0.87665 -2.97530 -2.68222 1.47098 -0.62767 0.52145 2.64456 -1.56524 2.66340 -1.49668 0.57671 -1.54146 0.58164 2.65503 -0.52161 -2.64471 1.56510 1.54135 -0.58175 -2.65514 -2.66349 1.49659 -0.57679 -0.00016 2.12597 -2.03254 2.03224 -2.12482 -0.00014 -2.12625 -0.00012 2.12456 -0.00004 -0.00003 0.00005 0.00006 0.00010 0.00010 0.00004 -0.00012 0.00001 0.00001 -0.00011 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00003 -0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00006 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00008 0.00005 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00001 0.00000 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0.00008 -0.00214 0.00317 -0.00219 0.00311 -0.00240 0.00290 -0.00095 -0.00082 -0.00049 -0.00080 -0.00068 -0.00035 -0.00110 -0.00098 -0.00065 -0.00100 -0.00112 -0.00063 -0.00118 -0.00130 -0.00082 -0.00145 -0.00157 -0.00108 -0.00016 0.00411 0.00009 0.00437 0.00023 0.00451 -0.00071 -0.00075 -0.00067 -0.00048 -0.00052 -0.00044 -0.00043 -0.00047 -0.00039 -0.00041 -0.00031 -0.00029 -0.00040 -0.00030 -0.00028 -0.00060 -0.00050 -0.00048 -0.00018 -0.00071 -0.00068 -0.00035 -0.00087 -0.00084 -0.00060 -0.00112 -0.00109 0.00074 0.00125 0.00120 0.00099 0.00150 0.00145 0.00069 0.00120 0.00115 0.00066 0.00040 0.00057 0.00064 0.00037 0.00055 0.00073 0.00046 0.00064 -0.00026 -0.00023 0.00011 0.00012 0.00002 0.00002 0.00025 -0.00050 0.00001 0.00012 -0.00042 0.00001 0.00012 0.00022 0.00003 0.00011 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00004 0.00004 0.00011 -0.00002 0.00006 0.00005 -0.00002 0.00007 -0.00010 0.00028 -0.00006 -0.00001 -0.00012 -0.00003 0.00023 0.00019 -0.00029 0.00004 -0.00005 -0.00005 0.00019 0.00057 -0.00069 -0.00018 0.00007 0.00021 -0.00015 0.00011 -0.00005 0.00013 -0.00007 0.00024 -0.00031 0.00017 -0.00012 0.00011 -0.00022 0.00023 0.00017 0.00003 -0.00030 0.00024 0.00009 -0.00018 -0.00013 0.00030 -0.00032 0.00008 -0.00007 -0.00012 0.00005 0.00004 0.00002 -0.00008 -0.00020 0.00007 0.00004 0.00014 0.00003 -0.00011 -0.00021 0.00026 -0.00024 0.00031 0.00001 0.00008 -0.00001 -0.00017 0.00014 0.00004 -0.00011 0.00017 0.00037 0.00029 0.00041 0.00011 0.00005 -0.00262 0.00215 -0.00518 -0.00122 0.00095 0.00072 0.00157 0.00115 0.00092 0.00177 0.00075 0.00052 0.00137 -0.00063 -0.00069 -0.00082 -0.00060 -0.00066 -0.00079 -0.00060 -0.00066 -0.00078 -0.00069 -0.00084 -0.00048 -0.00064 -0.00080 -0.00044 -0.00043 -0.00058 -0.00022 -0.00216 0.00311 -0.00222 0.00306 -0.00246 0.00281 -0.00096 -0.00084 -0.00052 -0.00088 -0.00077 -0.00044 -0.00113 -0.00101 -0.00069 -0.00080 -0.00082 -0.00037 -0.00093 -0.00096 -0.00051 -0.00125 -0.00128 -0.00083 -0.00016 0.00423 0.00010 0.00449 0.00028 0.00466 -0.00073 -0.00080 -0.00070 -0.00050 -0.00057 -0.00047 -0.00046 -0.00052 -0.00042 -0.00040 -0.00029 -0.00025 -0.00038 -0.00028 -0.00023 -0.00058 -0.00048 -0.00043 0.00016 -0.00033 -0.00028 0.00006 -0.00043 -0.00038 -0.00019 -0.00067 -0.00063 0.00041 0.00087 0.00081 0.00059 0.00105 0.00099 0.00029 0.00076 0.00070 0.00067 0.00039 0.00057 0.00065 0.00037 0.00055 0.00074 0.00046 0.00064 2.83429 2.83431 2.73031 2.73031 2.33009 2.33009 2.96105 2.96858 2.94350 2.89013 2.96865 2.94349 2.89014 2.93052 2.07520 2.93044 2.07521 2.94292 2.08557 2.08854 2.94293 2.08854 2.08558 2.97093 2.08262 2.08295 2.08294 2.08263 2.08652 2.08751 1.66451 1.92154 1.77956 1.86921 1.83594 2.08216 1.91007 1.96118 1.77960 1.86926 1.83592 2.08214 1.91033 1.96089 1.75535 1.78459 1.90265 1.94773 2.00255 2.03423 1.75558 1.78449 1.90267 1.94762 2.00259 2.03419 1.83844 1.95718 1.91525 1.97147 1.92068 1.86140 1.83854 1.91515 1.95720 1.92056 1.97156 1.86139 1.78067 1.90847 1.97234 1.93934 1.97814 1.88376 1.78055 1.97227 1.90857 1.97814 1.93942 1.88377 1.84517 1.94877 1.92859 1.94875 1.92863 1.86517 2.11269 1.91468 2.25557 2.11273 1.91471 2.25562 1.02605 -0.98225 3.13738 -1.02562 0.98261 -3.13712 -3.10333 0.06003 3.09757 -0.05935 0.00070 -2.19935 1.99428 2.20073 0.00067 -2.08888 -1.99258 2.09056 0.00100 -0.62976 1.25205 -2.66835 -2.68249 -0.80068 1.56210 1.30804 -3.09333 -0.73056 -0.32062 -2.47161 1.74629 1.68500 -0.46599 -2.53129 -2.32823 1.80397 -0.26132 -0.03627 3.12940 -1.93656 1.22911 1.99144 -1.12608 0.62858 -1.25320 2.66735 2.68139 0.79961 -1.56302 -1.30931 3.09210 0.72946 0.31954 -1.74723 2.47073 -1.68616 2.53026 0.46503 2.32699 0.26022 -1.80501 0.03457 -3.12398 1.93501 -1.22354 -1.99303 1.13161 0.60920 -1.44543 2.73921 -1.25363 2.97492 0.87637 2.68202 0.62738 -1.47116 -0.61006 -2.73994 1.44464 1.25295 -0.87693 -2.97553 -2.68280 1.47050 -0.62810 0.52161 2.64423 -1.56552 2.66346 -1.49711 0.57632 -1.54165 0.58097 2.65440 -0.52120 -2.64383 1.56591 1.54193 -0.58070 -2.65415 -2.66320 1.49735 -0.57610 0.00051 2.12636 -2.03197 2.03289 -2.12444 0.00041 -2.12551 0.00035 2.12520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.003755 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.413608e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 7 8 14 15 14 15 6 7 9 14 8 10 15 11 16 12 17 13 18 19 13 20 21 12 22 23 24 25 26 27 1.5 1.5 1.4448 1.4448 1.233 1.233 1.5668 1.5712 1.5576 1.5293 1.5712 1.5576 1.5293 1.5506 1.0981 1.5507 1.0981 1.5573 1.1036 1.1052 1.5573 1.1052 1.1036 1.5721 1.1021 1.1022 1.1022 1.1021 1.1041 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 14 6 6 6 7 7 9 5 5 5 8 8 10 1 1 1 5 5 11 1 1 1 6 6 12 5 5 5 13 13 18 6 6 6 13 13 20 7 7 7 12 12 22 8 8 8 11 11 24 9 9 9 10 10 26 2 2 3 2 2 4 1 2 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 15 15 15 8 15 7 9 14 9 14 14 8 10 15 10 15 15 5 11 16 11 16 16 6 12 17 12 17 17 13 18 19 18 19 19 13 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 5 5 4 6 6 95.3534 110.0996 101.9614 107.1047 105.1932 119.2858 109.4277 112.3841 101.961 107.1033 105.1933 119.2869 109.4214 112.3903 100.5848 102.2456 109.0018 111.6053 114.7312 116.5561 100.5798 102.2476 109.0011 111.6079 114.7305 116.5571 105.3285 112.1508 109.7227 112.9468 110.0454 106.6672 105.3267 109.7245 112.15 110.0477 112.9447 106.6679 102.0207 109.3511 113.0134 111.1134 113.3369 107.9303 102.0227 113.0146 109.3494 113.3364 111.1122 107.9304 105.7271 111.6685 110.4855 111.6689 110.4846 106.8656 121.0436 109.7035 129.2444 121.0427 109.7028 129.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 8 8 8 7 7 7 15 15 14 14 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 6 6 7 7 9 9 5 5 5 10 10 10 15 15 15 5 5 5 8 8 8 15 15 15 5 5 8 8 10 10 1 1 1 5 5 5 16 16 16 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 8 8 8 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 5 11 16 6 12 17 3 5 4 6 8 10 15 8 10 15 8 10 15 1 11 16 1 11 16 1 11 16 13 18 19 13 18 19 13 18 19 2 3 2 3 2 3 1 12 17 1 12 17 1 12 17 13 20 21 13 20 21 13 20 21 2 4 2 4 2 4 12 22 23 12 22 23 12 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 8 24 25 8 24 25 8 24 58.7788 -56.3 179.7417 -58.7872 56.2934 -179.7464 -177.6572 3.3165 177.7748 -3.3306 -0.0139 -126.0547 114.1742 126.0265 -0.0143 -119.7854 -114.209 119.7502 -0.0209 -36.0464 71.7772 -152.8386 -153.6608 -45.8373 89.547 74.9793 -177.1972 -41.813 -18.3308 -141.5646 100.0821 96.5801 -26.6537 -145.0069 -133.3729 103.3933 -14.9599 -1.9545 179.1227 -110.8296 70.2476 114.2419 -64.6809 36.0697 -71.7546 152.8577 153.6826 45.8583 -89.5294 -74.9536 177.2221 41.8344 18.3538 -100.0617 141.5834 -96.5562 145.0283 26.6734 133.3985 14.983 -103.3719 1.9899 -179.2331 110.862 -70.361 -114.208 64.569 34.9468 -82.7715 156.9849 -71.799 170.4827 50.2391 153.6946 35.9763 -84.2674 -34.9312 -156.9706 82.786 71.8109 -50.2285 -170.4719 -153.6799 84.2807 -35.9627 29.8771 151.522 -89.6816 152.6015 -85.7536 33.0429 -88.3191 33.3258 152.1222 -29.8859 -151.5306 89.6733 88.3126 -33.3321 -152.1282 -152.6069 85.7484 -33.0476 -0.0092 121.8091 -116.4559 116.4388 -121.7429 -0.0079 -121.8251 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 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-0.00043 -0.00021 0.33256 -0.00038 -1.43451 -0.00034 -1.63485 0.00001 1.96416 0.00046 -0.27127 -0.00001 0.39479 0.00001 0.00001 -0.84649 -0.50398 -0.00058 0.15994 0.02367 0.00000 -0.13217 0.05018 -0.01776 0.00000 0.00001 -0.08822 0.00009 0.07990 0.00000 -0.06537 -0.03045 0.00000 0.01617 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13245 0.85924 0.95108 0.92003 1.33006 0.93521 1.13493 0.47282 0.14956 0.33758 1.13244 0.85914 0.96282 0.87441 1.20607 1.01087 1.20375 0.35358 0.12209 0.45168 1.13247 0.85915 0.98029 0.82611 1.25257 1.14188 1.01090 0.35670 0.23609 0.33659 1.13247 0.85915 0.98029 0.82611 1.25258 1.14190 1.01087 0.35669 0.23612 0.33657 1.17432 0.81377 0.72501 0.55640 0.86069 0.85310 0.89315 0.01509 -0.06308 0.00528 1.17432 0.81377 0.72501 0.55640 0.86069 0.85310 0.89314 0.01508 -0.06306 0.00528 1.17448 0.81387 0.74598 0.59430 0.87721 0.85561 0.80568 0.05874 0.16322 0.12005 1.17448 0.81387 0.74598 0.59430 0.87721 0.85550 0.80579 0.05873 0.16314 0.12013 1.17425 0.81415 0.72107 0.66712 0.93227 0.90206 0.84340 0.28094 0.14801 0.10407 1.17425 0.81415 0.72107 0.66711 0.93227 0.90207 0.84339 0.28095 0.14801 0.10407 1.17427 0.81418 0.72628 0.62537 0.87497 0.85938 0.93739 0.12806 0.09849 0.21785 1.17427 0.81418 0.72628 0.62538 0.87498 0.85939 0.93738 0.12806 0.09849 0.21785 1.17430 0.81424 0.72672 0.60879 0.92410 0.82861 0.90791 0.22082 0.06228 0.17583 1.17457 0.81374 0.80760 0.22693 0.90028 0.83098 0.73802 0.16020 0.05987 0.15642 1.17457 0.81374 0.80760 0.22693 0.90029 0.83096 0.73803 0.16019 0.05987 0.15641 0.51736 0.19263 0.51736 0.19263 0.51378 0.23762 0.51282 0.22722 0.51282 0.22722 0.51377 0.23762 0.51315 0.23565 0.51666 0.26251 0.51666 0.26251 0.51315 0.23565 0.51465 0.24021 0.51649 0.25077 -6.4994 -0.0008 3.4586 7.3623 -94.6908 -93.3229 -85.9169 -0.0006 3.4573 -0.0017 -3.3806 -2.0127 5.3933 -0.0006 3.4573 -0.0017 -24.8799 0.0095 4.1164 -27.3054 0.0025 -0.3695 9.2760 -0.0021 -5.2620 -0.0084 -1331.1094 -938.1820 -802.5806 -0.0007 25.9777 -0.0057 -0.0404 -4.7903 0.0135 -406.2334 -330.6209 -252.8926 -0.0165 16.5158 0.0100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.272768 0.000000 3.788871 2.333446 0.000000 3.789359 2.333435 4.620149 0.000000 2.363117 2.432291 2.499011 3.672042 0.000000 2.363023 2.432283 3.672030 2.499004 1.566792 0.000000 1.499977 3.453328 3.189203 4.519056 1.571171 2.437992 0.000000 1.499975 3.453535 4.518836 3.189891 2.437976 1.571161 2.218037 0.000000 3.796706 3.513271 3.199153 4.658724 1.557626 2.513287 2.699823 3.577089 0.000000 3.796723 3.513043 4.658866 3.198506 2.513263 1.557625 3.577340 2.699830 2.483007 0.000000 2.375103 4.754304 4.621032 5.350025 2.582103 3.021790 1.550648 2.427260 3.103008 3.679040 0.000000 2.375145 4.754352 5.349535 4.621665 3.021553 2.582146 2.427215 1.550661 3.678386 3.103253 1.572089 0.000000 4.265589 4.219925 4.578881 4.578393 2.476688 2.476657 3.478699 3.478428 1.557331 1.557330 3.347229 3.346852 0.000000 2.949518 1.444757 1.233019 3.530262 1.529326 2.459595 2.530980 3.414670 2.565019 3.529736 3.916508 4.366057 3.699154 0.000000 2.949000 1.444757 3.530234 1.233019 2.459599 1.529329 3.414320 2.530877 3.530092 2.565114 4.366014 3.916487 3.699382 2.368390 0.000000 2.128020 3.835751 2.941731 5.273277 2.262328 3.407661 1.098136 3.224829 3.258414 4.572709 2.265610 3.413101 4.327177 2.716334 4.146445 0.000000 2.128008 3.836167 5.273204 2.942784 3.407711 2.262310 3.224824 1.098135 4.572503 3.258285 3.413094 2.265633 4.326798 4.146979 2.716313 4.144928 0.000000 4.180701 4.378908 3.540432 5.675054 2.222718 3.407696 2.817653 4.169289 1.103618 3.433922 2.987144 3.951656 2.232356 3.201234 4.509381 3.129672 5.238609 0.000000 4.555890 3.420198 2.975026 4.789603 2.193062 3.096633 3.547045 4.398533 1.105187 2.965666 4.170904 4.710671 2.196956 2.560171 3.712366 3.946102 5.311804 1.771740 0.000000 4.555823 3.419784 4.789630 2.974128 3.096452 2.193083 4.398585 3.547149 2.965633 1.105187 4.711183 4.171199 2.196984 3.711678 2.560404 5.311733 3.946193 4.015997 3.050188 0.000000 4.180817 4.378637 5.675163 3.539681 3.407761 2.222705 4.169747 2.817733 3.433926 1.103617 3.952682 2.987777 2.232329 4.509134 3.201152 5.239039 3.129447 4.258490 4.016006 1.771748 0.000000 2.799471 5.575947 5.254643 6.208826 3.526051 4.017546 2.179828 3.162175 4.097472 4.761044 1.102088 2.221320 4.417589 4.698688 5.261149 2.487075 3.998968 3.808038 5.139422 5.799513 4.958162 0.000000 3.347237 5.187167 4.835763 5.889677 2.796678 3.413844 2.226154 3.221828 2.715615 3.667527 1.102216 2.249261 2.887396 4.215855 4.854559 2.812164 4.247928 2.343325 3.795046 4.676163 3.989045 1.782531 0.000000 3.347237 5.187130 5.889133 4.836315 3.413381 2.796681 3.221670 2.226180 3.666487 2.715832 2.249257 1.102217 2.886616 4.854296 4.215979 4.247801 2.812285 3.987573 4.675293 3.795395 2.344177 2.993902 2.445337 0.000000 2.799631 5.576095 6.208390 5.255416 4.017411 3.526051 3.162253 2.179817 4.760435 4.097584 2.221304 1.102087 4.417133 5.261397 4.698605 3.999152 2.487017 4.957173 5.799043 5.139634 3.808442 2.366044 2.993816 1.782532 0.000000 5.347239 4.890485 5.207046 5.206445 3.415888 3.415897 4.529796 4.529573 2.216774 2.216778 4.387438 4.387096 1.104101 4.432998 4.433359 5.307591 5.307269 2.769226 2.417441 2.417512 2.769169 5.428506 3.790085 3.789378 5.428054 0.000000 4.333208 5.020352 5.258925 5.258438 2.976521 2.976402 3.503666 3.503211 2.202240 2.202227 2.880820 2.880246 1.104715 4.401885 4.401926 4.372902 4.372226 2.444889 3.073040 3.073069 2.444857 3.857242 2.258115 2.256908 3.856540 1.774030 0.000000 0.8466480 0.6771282 0.6262859 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6296 LenP2D= 22351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.18D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.024783419698 -726.113268422857 -0.088485003159 -726.209358632896 -0.096090210039 -725.548737521766 0.660621111129 -726.292397526120 -0.743660004354 -726.340426454237 -0.048028928117 -726.348182923194 -0.007756468957 -726.348616511622 -0.000433588427 -726.348638042802 -0.000021531180 -726.348639434181 -0.000001391379 -726.348928501696 -0.000289067515 -726.348929353324 -0.000000851628 -726.348928967889 0.000000385435 -726.348929475606 -0.000000507717 -726.348929485620 -0.000000010014 -726.348929487121 -0.000000001501 -726.348929487235 -0.000000000114 -726.348929487220 0.000000000015 -726.348929487 18 7.237619457809e+02 -3.903802671030e+03 1.350336428694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55706211e+00 -3.29337228e-04 1.36070215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008856254 0.000007593 -0.026989788 0.013154382 0.000001358 -0.002426728 0.021574803 0.068049023 -0.006040836 0.021573688 -0.068047190 -0.006083156 0.001403842 -0.002728543 -0.003391352 0.001397269 0.002730250 -0.003397561 -0.001942217 -0.000640738 0.001851295 -0.001944240 0.000641841 0.001854045 0.001232054 0.013855367 0.009740699 0.001233519 -0.013860968 0.009730215 -0.005603338 0.009894211 0.001673008 -0.005605182 -0.009897781 0.001667959 -0.007604785 -0.000002700 0.013271357 -0.024774978 -0.049975142 0.003555510 -0.024766904 0.049973261 0.003615352 -0.000200936 0.003518199 0.002156462 -0.000201438 -0.003519983 0.002154839 0.001139541 -0.000002595 -0.000274736 -0.000470538 -0.001509775 -0.002139393 -0.000470453 0.001511817 -0.002139660 0.001139569 0.000002324 -0.000275362 0.001734868 0.000258657 -0.000812021 -0.000439271 0.001226800 0.001858442 -0.000437567 -0.001226693 0.001857368 0.001734444 -0.000258603 -0.000812211 -0.000900169 -0.000000046 0.000237105 -0.000812216 0.000000055 -0.000440853 0.068049023 0.015194870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.362072002347 -726.362109839356 -0.000037837008 -726.362109458131 0.000000381225 -726.362312592377 -0.000203134246 -726.362313144706 -0.000000552329 -726.362313145522 -0.000000000816 -726.362313417491 -0.000000271968 -726.362313429404 -0.000000011914 -726.362313430461 -0.000000001056 -726.362313430562 -0.000000000101 -726.362313430562 0.000000000000 -726.362313430555 0.000000000007 -726.362313431 12 7.230367911866e+02 -3.885851669534e+03 1.341824481794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -18.832603 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2.014926 1.636927 1.886634 1.419177 1.499552 1.479061 1.373763 1.635023 1.323388 1.389233 1.766133 1.494494 1.947124 2.390971 2.258935 2.513609 2.333356 2.273351 2.340818 1.804448 1.927993 1.829563 1.554244 1.589032 1.659788 1.550946 1.455232 1.185695 1.462061 1.327872 1.524547 1.331400 1.721422 1.414932 1.535445 1.373554 1.726966 1.268668 1.657072 1.253715 1.776116 1.430981 1.346880 1.561721 2.195583 1.795447 1.433729 1.606665 1.468757 1.678718 1.514878 1.371140 1.610646 1.508896 1.819381 2.872328 1.996323 1.835305 2.209376 1.978215 2.291038 2.425932 2.807233 2.391456 2.131162 2.276186 1.876429 1.635337 2.035502 2.067817 2.274075 2.173804 2.578201 2.459978 2.141252 1.955613 2.143782 1.881806 2.167966 2.051350 2.551393 1.928591 2.450221 2.178353 2.559331 2.547209 2.479181 2.566625 2.647624 2.730520 2.459109 2.712435 2.605004 2.903877 3.005312 2.986155 3.122392 2.936045 2.767724 3.074195 3.057363 3.024008 2.670131 3.015364 3.282892 3.028375 2.669285 2.847283 2.781946 2.982357 2.790635 2.832086 3.129485 2.846082 2.868899 3.434186 3.030790 5.142519 5.255588 5.186647 5.426608 57.413526 57.402222 57.410415 57.412595 57.405465 57.415612 57.398638 57.396077 57.373521 57.371363 57.403517 105.848891 105.844941 105.841524 105.837313 7.230367911867D+02 PT1811.500S Fri Nov 3 08:59:23 2017 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.222963 -0.176855 -0.132744 -0.132745 0.166269 0.166251 -0.209151 -0.209143 -0.587336 -0.587338 -0.456251 -0.456255 -0.443604 0.131391 0.131411 0.290012 0.290009 0.248602 0.259955 0.259958 0.248602 0.251195 0.220828 0.220829 0.251194 0.245138 0.232737 0.00000 -10.05142 -9.97917 -9.97917 -9.95763 -9.95757 -9.93145 -9.93144 -9.92631 -9.92533 -9.92527 -1.04344 -0.99884 -0.97337 -0.95750 -0.80957 -0.73058 -0.72648 -0.70784 -0.66064 -0.61635 -0.57483 -0.56970 -0.55786 -0.52961 -0.52570 -0.47463 -0.46436 -0.44401 -0.44032 -0.42062 -0.41680 -0.40424 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22.33063 22.44216 22.50540 22.51582 22.58000 22.58667 22.62499 22.63275 22.65137 22.66256 22.71611 41.47800 41.49909 41.53281 41.55187 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 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 -18.83260 -18.79050 -18.79050 -18.78708 -10.05144 -10.05142 -9.97917 -9.97917 -9.95763 -9.95757 -9.93145 -9.93144 -9.92631 -9.92533 -9.92527 -1.04344 -0.99884 -0.97337 -0.95750 -0.80957 -0.73058 -0.72648 -0.70784 -0.66064 -0.61635 -0.57483 -0.56970 -0.55786 -0.52961 -0.52570 -0.47463 -0.46436 -0.44401 -0.44032 -0.42062 -0.41680 -0.40424 -0.40312 -0.38917 -0.37522 -0.37312 -0.35628 -0.35464 -0.34602 -0.33729 -0.33253 -0.33176 -0.32897 -0.31276 -0.30884 -0.29434 -0.28931 -0.26034 -0.23963 -0.23668 -0.08851 -0.06411 0.02851 0.04133 0.04400 0.05101 0.06561 0.06791 0.08135 0.08839 0.09320 0.09862 0.10934 0.12360 0.12797 0.13006 0.13166 0.14167 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.51326 0.23876 0.51503 0.26197 0.51503 0.26196 0.51326 0.23877 0.51360 0.24527 0.51728 0.25583 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.237328 -0.186841 -0.165074 -0.165083 0.162554 0.162417 -0.211004 -0.210932 -0.539439 -0.539456 -0.448331 -0.448362 -0.439569 0.147319 0.147411 0.287780 0.287752 0.248065 0.245030 0.245053 0.248075 0.247980 0.222997 0.223001 0.247969 0.241128 0.226889 0.00000 -2.52169703e+00 -3.17463325e-04 1.51648613e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4095 -0.0008 3.8545 7.4793 -94.3162 -94.2893 -86.4258 0.0005 3.9324 0.0013 -2.6391 -2.6122 5.2513 0.0005 3.9324 0.0013 -21.3548 0.0067 9.8160 -28.8981 0.0095 2.0919 8.6157 -0.0038 -2.2305 -0.0012 -1331.4120 -967.5196 -804.3577 0.0375 47.9983 0.0243 0.0148 8.7983 0.0443 -410.8465 -335.6077 -260.6946 0.0105 23.8586 0.0110 0 -726.3623134 4.791E-9 5.982E-5 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0.000012019 0.000015837 -0.000004608 0.000001045 0.000017555 -0.000001104 0.000020080 0.000050852 0.000002765 0.000003571 196.11529999999993 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000198705 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13055.inp" -scrdir="/scratch/" chk=000198705-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 000198705 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000243 0.000075 0.017054 0.003231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.944012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.6280527425 174 408 174 55 55 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 27 27 27 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 0 196.11529999999993 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.272768 0.000000 3.788871 2.333446 0.000000 3.789359 2.333436 4.620149 0.000000 2.363116 2.432291 2.499011 3.672042 0.000000 2.363023 2.432284 3.672031 2.499005 1.566792 0.000000 1.499977 3.453328 3.189203 4.519057 1.571171 2.437992 0.000000 1.499975 3.453535 4.518836 3.189892 2.437976 1.571161 2.218037 0.000000 3.796706 3.513271 3.199153 4.658724 1.557626 2.513287 2.699824 3.577089 0.000000 3.796723 3.513043 4.658866 3.198506 2.513264 1.557625 3.577341 2.699830 2.483007 0.000000 2.375103 4.754304 4.621032 5.350025 2.582103 3.021790 1.550648 2.427259 3.103008 3.679040 0.000000 2.375145 4.754352 5.349535 4.621666 3.021553 2.582145 2.427215 1.550661 3.678385 3.103253 1.572088 0.000000 4.265589 4.219924 4.578881 4.578393 2.476688 2.476656 3.478699 3.478429 1.557331 1.557330 3.347229 3.346851 0.000000 2.949519 1.444757 1.233018 3.530262 1.529326 2.459596 2.530981 3.414671 2.565019 3.529737 3.916508 4.366058 3.699153 0.000000 2.949000 1.444757 3.530234 1.233019 2.459599 1.529330 3.414320 2.530877 3.530092 2.565114 4.366014 3.916487 3.699381 2.368390 0.000000 2.128020 3.835751 2.941731 5.273277 2.262328 3.407662 1.098136 3.224829 3.258414 4.572709 2.265610 3.413101 4.327177 2.716335 4.146446 0.000000 2.128008 3.836168 5.273204 2.942784 3.407711 2.262309 3.224824 1.098135 4.572503 3.258285 3.413094 2.265633 4.326798 4.146979 2.716313 4.144928 0.000000 4.180701 4.378908 3.540432 5.675054 2.222717 3.407696 2.817653 4.169289 1.103618 3.433922 2.987143 3.951656 2.232355 3.201234 4.509381 3.129672 5.238608 0.000000 4.555890 3.420198 2.975026 4.789604 2.193063 3.096633 3.547046 4.398534 1.105188 2.965667 4.170904 4.710671 2.196956 2.560170 3.712366 3.946103 5.311805 1.771740 0.000000 4.555823 3.419784 4.789631 2.974128 3.096453 2.193083 4.398586 3.547149 2.965633 1.105187 4.711183 4.171199 2.196984 3.711678 2.560404 5.311734 3.946194 4.015997 3.050188 0.000000 4.180817 4.378637 5.675163 3.539681 3.407761 2.222705 4.169747 2.817733 3.433926 1.103617 3.952682 2.987777 2.232329 4.509134 3.201152 5.239040 3.129447 4.258490 4.016007 1.771748 0.000000 2.799471 5.575947 5.254643 6.208826 3.526050 4.017546 2.179827 3.162175 4.097471 4.761043 1.102088 2.221320 4.417589 4.698688 5.261148 2.487074 3.998968 3.808037 5.139421 5.799513 4.958162 0.000000 3.347237 5.187167 4.835762 5.889677 2.796677 3.413843 2.226153 3.221828 2.715614 3.667527 1.102215 2.249261 2.887396 4.215855 4.854559 2.812164 4.247927 2.343325 3.795047 4.676164 3.989046 1.782530 0.000000 3.347238 5.187131 5.889133 4.836315 3.413381 2.796681 3.221670 2.226181 3.666487 2.715832 2.249256 1.102216 2.886617 4.854297 4.215980 4.247802 2.812285 3.987573 4.675294 3.795395 2.344178 2.993902 2.445337 0.000000 2.799632 5.576096 6.208390 5.255417 4.017412 3.526051 3.162253 2.179817 4.760435 4.097584 2.221304 1.102088 4.417134 5.261398 4.698606 3.999153 2.487017 4.957173 5.799045 5.139635 3.808443 2.366045 2.993817 1.782532 0.000000 5.347239 4.890485 5.207046 5.206445 3.415888 3.415897 4.529796 4.529573 2.216774 2.216777 4.387438 4.387095 1.104101 4.432998 4.433359 5.307592 5.307269 2.769226 2.417442 2.417512 2.769169 5.428505 3.790086 3.789378 5.428055 0.000000 4.333209 5.020353 5.258925 5.258439 2.976521 2.976403 3.503667 3.503211 2.202240 2.202227 2.880820 2.880246 1.104716 4.401885 4.401927 4.372902 4.372227 2.444889 3.073041 3.073070 2.444858 3.857242 2.258115 2.256908 3.856541 1.774030 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:13,11,12,9,10,7,8,14,15,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:27OOO1O1CCCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s6;s7;s8s11;s9s10;s2s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8466480 0.6771282 0.6262858 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= 6555 NPrTT= 33762 LenC2= 6296 LenP2D= 22351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.18D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.036888105148 -726.107744941763 -0.070856836616 -726.192292581306 -0.084547639543 -725.533611266642 0.658681314664 -726.316613196405 -0.783001929763 -726.338800262125 -0.022187065720 -726.361183147172 -0.022382885047 -726.361972390758 -0.000789243586 -726.362021474266 -0.000049083508 -726.362022717783 -0.000001243518 -726.362304903112 -0.000282185329 -726.362305326170 -0.000000423058 -726.362303699219 0.000001626951 -726.362305678545 -0.000001979325 -726.362305733395 -0.000000054850 -726.362305734780 -0.000000001386 -726.362305734857 -0.000000000077 -726.362305734852 0.000000000005 -726.362305734906 -0.000000000054 -726.362305735 19 7.230368437570e+02 -3.885851573227e+03 1.341824370992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 1.85D+02 7.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.09D+02 2.72D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.00D-01 1.25D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.87D-04 1.65D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 2.78D-08 2.09D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 5.60D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.50D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.841 -0.004 125.559 -1.476 0.014 100.947 188.165 -0.014 256.698 -8.083 0.045 168.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640S Fri Nov 3 09:06:21 2017 -18.83261 -18.79051 -18.79050 -18.78708 -10.05144 -10.05142 -9.97917 -9.97917 -9.95763 -9.95757 -9.93145 -9.93144 -9.92631 -9.92533 -9.92527 -1.04344 -0.99884 -0.97337 -0.95751 -0.80957 -0.73058 -0.72648 -0.70784 -0.66064 -0.61635 -0.57483 -0.56970 -0.55786 -0.52961 -0.52570 -0.47463 -0.46436 -0.44401 -0.44032 -0.42062 -0.41680 -0.40424 -0.40312 -0.38917 -0.37522 -0.37312 -0.35628 -0.35464 -0.34602 -0.33729 -0.33253 -0.33176 -0.32897 -0.31276 -0.30884 -0.29434 -0.28931 -0.26034 -0.23964 -0.23668 -0.08851 -0.06411 0.02852 0.04132 0.04400 0.05101 0.06561 0.06791 0.08134 0.08839 0.09320 0.09861 0.10933 0.12360 0.12797 0.13006 0.13166 0.14167 0.16197 0.17041 0.17916 0.18176 0.18380 0.20395 0.20475 0.21658 0.21906 0.22554 0.23193 0.24995 0.25898 0.25942 0.27232 0.28954 0.29488 0.30179 0.30398 0.31472 0.31990 0.32432 0.36049 0.36084 0.36256 0.37317 0.39267 0.39328 0.40441 0.41336 0.42037 0.42697 0.43617 0.43808 0.46756 0.49655 0.49710 0.49883 0.50681 0.51719 0.52759 0.55917 0.57118 0.57861 0.58666 0.63315 0.66799 0.70260 0.73563 0.74556 0.77227 0.79319 0.79490 0.82183 0.85118 0.87244 0.87625 0.88336 0.89637 0.92756 0.93105 0.94494 0.97587 1.01613 1.01786 1.03790 1.06773 1.08670 1.08902 1.10033 1.11290 1.12763 1.13209 1.18034 1.20629 1.22865 1.22932 1.28410 1.31991 1.38461 1.43240 1.51952 1.63946 1.69254 1.73320 1.79235 22.33062 22.44216 22.50540 22.51582 22.58000 22.58667 22.62499 22.63275 22.65137 22.66256 22.71611 41.47800 41.49909 41.53281 41.55187 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.237367 -0.186819 -0.165057 -0.165067 0.162371 0.162240 -0.210804 -0.210733 -0.539325 -0.539345 -0.448434 -0.448464 -0.439523 0.147329 0.147420 0.287747 0.287719 0.248038 0.245007 0.245029 0.248049 0.247998 0.223014 0.223019 0.247986 0.241104 0.226868 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 O O O O C C C C C C C C C C C -0.237367 -0.186819 -0.165057 -0.165067 0.162371 0.162240 0.076943 0.076986 -0.046281 -0.046267 0.022578 0.022541 0.028449 0.147329 0.147420 0.00000 -2.60042930e+00 -1.58287432e-03 1.37688403e+00 1.14840630e+02 -3.79218345e-03 1.25558612e+02 -1.47600628e+00 1.41121514e-02 1.00946663e+02 -7.6591 -0.0003 0.0006 0.0008 11.2107 13.4724 78.6045 128.2800 167.5848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.5365 128.2800 167.5848 183.2221 198.3064 234.5959 265.5328 282.4297 312.0990 316.8843 419.3546 481.5852 501.7629 544.2418 554.6947 579.5176 623.7616 669.2511 687.5253 689.3723 739.9567 770.4312 801.2693 803.0513 829.2249 832.6548 859.5187 882.9018 903.5679 916.6683 925.7674 929.6710 976.4862 1005.9810 1014.6363 1034.0961 1040.7824 1054.3963 1087.3599 1125.1356 1150.0397 1158.8658 1159.0867 1181.1876 1197.7233 1206.2032 1215.9986 1222.7795 1236.2141 1264.8987 1276.4168 1284.1605 1303.6197 1308.1905 1317.8601 1324.4054 1463.1661 1469.2057 1477.4250 1477.6634 1496.8788 1691.7829 1761.1796 3011.1898 3014.1245 3017.8574 3033.9753 3045.0305 3062.4254 3071.2696 3084.7258 3088.2024 3107.4319 3117.6579 3124.2846 6.3821 14.7611 6.3707 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