Gaussian 09 GINC-KIMIK2029 CBGUSER 000289865 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18300.inp" -scrdir="/scratch/" chk=000289865.chk nprocshared=4 mem=7GB #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 000289865 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 14 14 15 15 15 16 16 16 12 38 13 14 39 5 13 29 6 7 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 14 15 16 13 28 30 31 32 33 34 35 36 37 1.4243 0.9944 1.2248 1.4322 0.9776 1.4917 1.3826 1.0138 1.5421 1.5426 1.128 1.533 1.1076 1.1082 1.5332 1.1084 1.1066 1.5342 1.1061 1.1073 1.5343 1.1071 1.106 1.1075 1.106 1.5624 1.5519 1.5324 1.5348 1.5427 1.1143 1.1054 1.1076 1.0926 1.0996 1.1002 1.098 1.0949 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 5 5 13 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 12 12 12 14 14 15 1 1 1 11 11 13 2 2 4 3 3 3 11 11 30 11 11 11 32 32 33 11 11 11 35 35 36 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 38 39 13 29 29 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 14 15 16 15 16 16 11 13 28 13 28 28 4 12 12 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.3632 110.3273 121.6145 116.421 121.954 110.0001 110.004 107.3889 111.7013 108.8094 108.8232 113.0725 109.835 108.3417 110.0208 109.5971 105.6952 113.0248 108.2739 109.9106 109.5426 110.0871 105.7257 111.4967 110.1468 109.5445 110.0207 109.8219 105.6437 111.4281 109.5833 110.1542 109.8072 109.98 105.7298 111.3698 109.6977 109.9864 109.7064 109.9943 105.9413 109.5007 108.2046 109.1405 109.2175 110.2705 110.4719 111.1579 107.1716 102.5491 112.2889 110.3429 112.8738 122.4592 120.3748 117.1637 111.4985 109.5103 102.5144 112.2427 111.3082 109.3236 112.6492 110.5295 110.8556 108.0096 107.5802 106.989 110.6085 111.8801 112.4218 106.321 107.4265 107.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 39 39 39 13 13 13 29 29 29 5 5 29 29 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 14 14 14 15 15 15 16 16 16 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 1 1 11 11 28 28 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 5 5 5 5 5 5 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 11 13 28 11 30 31 6 7 17 6 7 17 2 12 2 12 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 1 13 28 1 13 28 1 13 28 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 4 2 4 2 4 -80.0429 42.9997 162.05 -65.2147 59.6177 175.6099 118.624 -117.9221 0.3603 -60.2197 63.2342 -178.4834 0.7862 -178.6636 179.5657 0.116 72.2234 -51.0921 -166.0883 -50.2332 -173.5487 71.4551 -170.3927 66.2919 -48.7044 -72.1076 166.3518 51.3165 50.3468 -71.1938 173.7709 170.4981 48.9575 -66.0778 53.2102 -69.2306 174.9824 176.423 53.9822 -61.8049 -67.7693 169.7899 54.0029 -53.4214 -175.1563 68.9257 67.401 -54.3339 -170.2518 -176.748 61.5171 -54.4009 -55.5776 66.0693 -177.7869 66.9356 -171.4175 -55.2737 -177.1891 -55.5421 60.6017 55.6792 -65.9627 177.8839 177.2842 55.6423 -60.5111 -66.7682 171.5899 55.4365 58.7112 -61.3406 171.7886 -60.2389 179.7093 52.8386 179.5051 59.4533 -67.4174 -178.4778 58.2315 -64.6738 -60.156 176.5533 53.648 61.4167 -61.874 175.2207 -73.7067 165.3635 46.9037 167.164 46.2343 -72.2256 45.7133 -75.2164 166.3237 173.6336 55.3033 -66.2814 -66.0441 175.6256 54.0409 54.781 -63.5493 174.866 -40.2999 139.162 82.0405 -98.4976 -152.4593 27.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9289 LenP2D= 30188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.85D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00177 0.00280 0.00319 0.00347 0.00470 0.00505 0.00537 0.00615 0.00623 0.01061 0.01521 0.01816 0.01968 0.02102 0.03283 0.03752 0.03852 0.04055 0.04310 0.04644 0.04697 0.04789 0.04815 0.04829 0.04936 0.05237 0.05339 0.05450 0.05502 0.05556 0.05582 0.05622 0.05695 0.05829 0.05926 0.06181 0.06481 0.06702 0.07913 0.08076 0.08106 0.08155 0.08205 0.08326 0.08677 0.08927 0.11770 0.12033 0.12132 0.13858 0.14042 0.14556 0.14834 0.15404 0.15667 0.15806 0.15953 0.16012 0.16027 0.16068 0.16143 0.16239 0.16704 0.17253 0.18943 0.20866 0.21422 0.21852 0.22233 0.24674 0.27113 0.27191 0.27243 0.27829 0.27990 0.28211 0.28602 0.28904 0.29064 0.29233 0.29707 0.31077 0.32151 0.32442 0.32770 0.32787 0.32807 0.32870 0.32892 0.32907 0.32934 0.32953 0.33022 0.33114 0.33181 0.33269 0.33709 0.33783 0.33907 0.34027 0.34303 0.34494 0.35732 0.39606 0.41995 0.45582 0.48698 0.50017 0.51759 0.79867 RFO step: Lambda=-2.09894009D-07. 1 2 3 0.00163025 0.00000270 0.00000000 0.00000243 0.00000008 0.00000008 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 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 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 2.76041 1.89420 2.41715 2.78393 1.87041 2.81026 2.58641 1.93054 2.93537 2.92561 2.09015 2.92188 2.08736 2.09602 2.92985 2.09275 2.09334 2.92523 2.09636 2.09090 2.92540 2.09110 2.10081 2.09716 2.09166 2.97795 2.94310 2.92900 2.92904 2.93009 2.09693 2.09759 2.08074 2.09170 2.08704 2.08449 2.08835 2.09390 2.09121 1.84195 1.90024 2.14139 2.06695 2.07482 1.94411 1.91308 1.85326 1.93927 1.89036 1.92174 1.96043 1.90162 1.87926 1.94147 1.91021 1.86752 1.96561 1.87826 1.91959 1.89608 1.93562 1.86483 1.94435 1.91079 1.91490 1.91069 1.92324 1.85784 1.94117 1.91097 1.92983 1.92787 1.90401 1.84784 1.94227 1.90560 1.92628 1.90162 1.92207 1.86411 1.90186 1.87890 1.93967 1.90904 1.92489 1.90874 1.92607 1.86618 1.87272 2.00256 1.87903 1.91350 2.14231 2.08082 2.05991 1.96536 1.92975 1.82580 1.93221 1.91055 1.89615 1.94042 1.91323 1.92286 1.89510 1.89140 1.90012 1.91791 1.93881 1.96508 1.85700 1.89227 1.88896 -1.85615 0.33269 2.38447 -1.28386 0.88778 2.92604 1.38582 -2.74395 -0.66859 -1.74812 0.40530 2.48066 -0.03157 3.12862 3.10233 -0.02067 1.21559 -0.94365 -2.96326 -0.92283 -3.08207 1.18150 -3.03572 1.08822 -0.93139 -1.23532 2.95858 0.93327 0.92095 -1.16833 3.08954 3.01530 0.92602 -1.09929 0.95295 -1.16291 3.08743 3.08980 0.97394 -1.05890 -1.13343 3.03390 1.00106 -0.94681 -3.08233 1.17142 1.13211 -1.00341 -3.03284 -3.10654 1.04112 -0.98831 -0.96816 1.13158 -3.10765 1.14776 -3.03569 -0.99173 -3.09783 -0.99809 1.04586 0.96166 -1.14042 3.10358 3.08738 0.98530 -1.05388 -1.17159 3.00951 0.97033 1.03040 -1.07886 3.06904 -1.03833 3.13560 1.00032 -3.12815 1.04577 -1.08951 3.10017 0.92988 -1.15997 -1.13329 2.97961 0.88976 0.96659 -1.20370 2.98964 -1.24082 2.94694 0.85633 2.97826 0.88283 -1.20778 0.86854 -1.22689 2.96568 2.94127 0.89107 -1.23075 -1.23076 3.00223 0.88041 0.86930 -1.18090 2.98046 -0.41337 2.71030 1.72849 -1.43102 -2.43817 0.68550 -0.00006 -0.00006 0.00002 0.00004 0.00002 0.00006 0.00010 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00006 0.00001 0.00005 0.00001 -0.00003 0.00010 -0.00005 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 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0.00017 0.00017 0.00030 0.00019 0.00018 0.00038 0.00030 0.00029 0.00027 0.00019 0.00019 0.00041 0.00033 0.00033 0.00010 -0.00001 -0.00007 0.00027 0.00017 0.00011 0.00029 0.00019 0.00013 -0.00002 -0.00004 0.00000 0.00004 0.00002 0.00006 0.00012 0.00010 0.00014 -0.00025 -0.00030 -0.00023 -0.00015 -0.00020 -0.00013 -0.00002 -0.00008 0.00000 -0.00048 -0.00038 -0.00023 -0.00050 -0.00040 -0.00025 -0.00066 -0.00056 -0.00041 -0.00022 0.00005 0.00009 -0.00015 0.00012 0.00016 -0.00034 -0.00007 -0.00003 -0.00080 -0.00075 -0.00075 -0.00091 -0.00086 -0.00086 -0.00054 -0.00049 -0.00048 0.00135 0.00114 0.00108 0.00140 0.00120 0.00113 0.00117 0.00097 0.00091 -0.00151 -0.00168 -0.00132 -0.00149 -0.00141 -0.00158 0.00002 -0.00012 -0.00004 0.00017 0.00001 0.00014 0.00015 0.00004 -0.00006 -0.00005 -0.00002 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 0.00003 0.00008 -0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00001 0.00018 0.00004 0.00001 -0.00016 -0.00010 -0.00010 0.00000 0.00005 0.00008 0.00001 0.00005 0.00004 0.00000 0.00003 0.00019 0.00012 0.00011 0.00000 -0.00011 0.00009 -0.00012 0.00005 -0.00009 0.00002 0.00006 -0.00010 -0.00005 0.00009 0.00012 -0.00012 0.00007 -0.00001 0.00012 -0.00016 0.00007 -0.00001 -0.00001 -0.00005 0.00008 -0.00010 0.00004 0.00003 0.00000 0.00003 0.00004 -0.00021 0.00005 -0.00004 0.00013 0.00000 0.00008 0.00003 -0.00004 -0.00005 -0.00002 0.00007 0.00007 0.00017 -0.00006 -0.00029 0.00005 0.00030 -0.00017 -0.00005 -0.00022 0.00010 0.00004 0.00033 0.00003 -0.00036 -0.00038 0.00007 0.00032 -0.00010 0.00017 -0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00003 -0.00003 -0.00022 0.00006 -0.00011 0.00029 -0.00002 0.00003 0.00152 0.00132 0.00126 -0.00529 -0.00565 -0.00549 0.00170 0.00156 0.00160 0.00133 0.00120 0.00124 -0.00075 -0.00078 -0.00038 -0.00042 -0.00052 -0.00057 -0.00067 -0.00037 -0.00042 -0.00052 -0.00041 -0.00046 -0.00056 0.00023 0.00008 0.00010 0.00021 0.00005 0.00007 0.00021 0.00005 0.00008 0.00028 0.00020 0.00021 0.00023 0.00015 0.00016 0.00031 0.00024 0.00025 0.00005 -0.00005 -0.00011 0.00024 0.00014 0.00007 0.00027 0.00017 0.00010 0.00000 0.00000 0.00004 0.00009 0.00009 0.00013 0.00013 0.00013 0.00017 -0.00017 -0.00024 -0.00016 -0.00007 -0.00014 -0.00006 0.00010 0.00003 0.00011 -0.00075 -0.00060 -0.00059 -0.00076 -0.00060 -0.00059 -0.00096 -0.00080 -0.00079 -0.00034 -0.00007 -0.00006 -0.00025 0.00002 0.00002 -0.00041 -0.00014 -0.00014 -0.00077 -0.00073 -0.00072 -0.00086 -0.00081 -0.00081 -0.00050 -0.00045 -0.00045 0.00155 0.00129 0.00129 0.00155 0.00130 0.00130 0.00133 0.00108 0.00108 -0.00221 -0.00217 -0.00209 -0.00206 -0.00208 -0.00204 2.76043 1.89409 2.41711 2.78410 1.87042 2.81041 2.58656 1.93057 2.93531 2.92556 2.09013 2.92190 2.08734 2.09599 2.92988 2.09277 2.09338 2.92525 2.09644 2.09087 2.92537 2.09112 2.10077 2.09720 2.09166 2.97813 2.94314 2.92902 2.92888 2.92999 2.09683 2.09758 2.08079 2.09178 2.08704 2.08454 2.08839 2.09390 2.09123 1.84214 1.90036 2.14151 2.06695 2.07471 1.94421 1.91296 1.85330 1.93918 1.89037 1.92181 1.96034 1.90156 1.87935 1.94159 1.91009 1.86759 1.96560 1.87838 1.91943 1.89615 1.93562 1.86482 1.94430 1.91087 1.91481 1.91074 1.92327 1.85784 1.94120 1.91101 1.92962 1.92792 1.90398 1.84797 1.94228 1.90568 1.92631 1.90157 1.92202 1.86409 1.90193 1.87897 1.93984 1.90898 1.92460 1.90878 1.92637 1.86601 1.87267 2.00234 1.87913 1.91354 2.14264 2.08085 2.05955 1.96498 1.92982 1.82612 1.93211 1.91072 1.89611 1.94037 1.91321 1.92292 1.89509 1.89143 1.90009 1.91769 1.93887 1.96497 1.85729 1.89226 1.88898 -1.85463 0.33401 2.38574 -1.28915 0.88213 2.92055 1.38751 -2.74239 -0.66699 -1.74678 0.40650 2.48190 -0.03232 3.12783 3.10195 -0.02109 1.21507 -0.94422 -2.96394 -0.92320 -3.08249 1.18098 -3.03613 1.08776 -0.93195 -1.23509 2.95866 0.93337 0.92115 -1.16828 3.08961 3.01551 0.92607 -1.09922 0.95323 -1.16271 3.08765 3.09003 0.97409 -1.05874 -1.13311 3.03413 1.00131 -0.94676 -3.08238 1.17130 1.13236 -1.00327 -3.03277 -3.10627 1.04129 -0.98821 -0.96816 1.13157 -3.10762 1.14785 -3.03560 -0.99160 -3.09770 -0.99796 1.04603 0.96150 -1.14066 3.10343 3.08731 0.98516 -1.05395 -1.17149 3.00954 0.97044 1.02965 -1.07946 3.06846 -1.03908 3.13500 0.99973 -3.12911 1.04497 -1.09030 3.09983 0.92982 -1.16003 -1.13354 2.97963 0.88979 0.96618 -1.20384 2.98950 -1.24159 2.94621 0.85560 2.97740 0.88202 -1.20859 0.86804 -1.22734 2.96523 2.94282 0.89237 -1.22945 -1.22920 3.00353 0.88171 0.87063 -1.17983 2.98154 -0.41558 2.70813 1.72640 -1.43307 -2.44025 0.68346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.007584 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.282349e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 14 14 15 15 15 16 16 16 12 38 13 14 39 5 13 29 6 7 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 14 15 16 13 28 30 31 32 33 34 35 36 37 1.4607 1.0024 1.2791 1.4732 0.9898 1.4871 1.3687 1.0216 1.5533 1.5482 1.1061 1.5462 1.1046 1.1092 1.5504 1.1074 1.1077 1.548 1.1093 1.1065 1.5481 1.1066 1.1117 1.1098 1.1069 1.5759 1.5574 1.55 1.55 1.5505 1.1096 1.11 1.1011 1.1069 1.1044 1.1031 1.1051 1.108 1.1066 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 14 5 5 13 4 4 4 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 12 12 12 14 14 15 1 1 1 11 11 13 2 2 4 3 3 3 11 11 30 11 11 11 32 32 33 11 11 11 35 35 36 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 38 39 13 29 29 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 14 15 16 15 16 16 11 13 28 13 28 28 4 12 12 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.536 108.8758 122.6928 118.4273 118.8784 111.3895 109.6112 106.1837 111.112 108.3094 110.1077 112.3245 108.9547 107.6739 111.2378 109.4468 107.0008 112.6211 107.6162 109.9842 108.6376 110.9031 106.8468 111.4028 109.4804 109.7158 109.4747 110.1934 106.4466 111.2209 109.4905 110.5712 110.4587 109.0919 105.8732 111.284 109.1828 110.3678 108.9546 110.1264 106.8057 108.9688 107.6531 111.1347 109.3798 110.2878 109.3625 110.3556 106.9243 107.2987 114.738 107.6602 109.6355 122.7453 119.2221 118.0241 112.6069 110.5664 104.6108 110.7076 109.4666 108.6416 111.1776 109.6198 110.1715 108.581 108.3694 108.8687 109.8881 111.0858 112.5908 106.3983 108.4193 108.2292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 38 38 39 39 39 13 13 13 29 29 29 5 5 29 29 4 4 4 7 7 7 17 17 17 4 4 4 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 14 14 14 15 15 15 16 16 16 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 1 1 11 11 28 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 5 5 5 5 5 5 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 11 13 28 11 30 31 6 7 17 6 7 17 2 12 2 12 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50.9797 55.3813 -68.9669 171.2936 -71.0936 168.8473 49.0638 170.6416 50.5825 -69.201 49.7636 -70.2956 169.921 168.5226 51.0547 -70.5167 -70.5171 172.015 50.4436 49.8072 -67.6607 170.768 -23.6844 155.2889 99.0354 -81.9913 -139.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13228 0.85952 0.94080 0.90294 1.27324 1.06741 1.12402 0.47204 0.31218 0.34470 1.13241 0.85927 0.96677 0.83981 1.27950 1.06072 1.07915 0.44043 0.33192 0.25399 1.13229 0.85953 0.94411 0.89246 1.14132 0.99960 1.32077 0.41123 0.21292 0.51520 1.15918 0.83108 0.82226 0.73577 0.97212 1.11045 1.02465 0.13499 0.38124 0.22488 1.17436 0.81413 0.72730 0.60437 0.80100 0.90827 0.87369 0.01995 0.06023 0.09086 1.17427 0.81421 0.72294 0.63234 0.88714 0.89469 0.88643 0.11650 0.16355 0.12338 1.17428 0.81420 0.72331 0.62967 0.91535 0.86411 0.88773 0.18414 0.07158 0.14522 1.17427 0.81427 0.72290 0.61411 0.90495 0.87547 0.88637 0.20442 0.08447 0.14385 1.17427 0.81426 0.72293 0.61487 0.88264 0.89662 0.88726 0.13220 0.16026 0.13967 1.17428 0.81428 0.72317 0.61573 0.88448 0.87562 0.90498 0.13938 0.08829 0.15945 1.17437 0.81399 0.73149 0.45085 0.86045 0.84757 0.87107 -0.03417 -0.02097 -0.03961 1.17441 0.81394 0.73642 0.62568 0.85189 0.77805 0.93178 0.11580 0.04361 0.20863 1.17448 0.81394 0.78883 0.26344 0.87996 0.77262 0.85727 0.07483 0.14146 0.06492 1.17438 0.81415 0.73977 0.64269 0.87450 0.82395 0.89996 0.18304 0.12412 0.15467 1.17420 0.81426 0.72281 0.70629 0.89703 0.94180 0.89071 0.18221 0.25631 0.17118 1.17421 0.81425 0.72190 0.71451 0.91290 0.89140 0.92349 0.21969 0.16355 0.26764 0.50288 0.23861 0.51263 0.26259 0.51278 0.28439 0.51277 0.28218 0.51382 0.27383 0.51674 0.29191 0.51452 0.27039 0.51469 0.27158 0.51668 0.29183 0.51395 0.28558 0.51584 0.27860 0.51346 0.25378 0.49955 0.20182 0.51664 0.24044 0.51557 0.26621 0.51670 0.28086 0.50890 0.24554 0.50893 0.23792 0.51399 0.26776 0.51485 0.26381 0.51582 0.24746 0.47586 0.16285 0.49648 0.16941 -4.7748 -3.1594 -1.1045 5.8310 -107.0383 -100.1945 -101.6133 -2.2676 -1.5887 0.5606 -4.0896 2.7542 1.3354 -2.2676 -1.5887 0.5606 -96.7244 9.3037 13.8019 8.1179 18.4363 -3.3907 -15.5102 -5.3805 17.3036 6.7567 -5133.2907 -915.1181 -657.0630 39.3066 -127.3866 -54.8048 17.6522 -25.4993 24.7624 -908.4659 -954.8676 -275.4319 37.6765 34.8609 -26.5130 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665147 0.000000 4.328521 4.759300 0.000000 3.652199 2.324485 5.172757 0.000000 4.892023 2.869408 6.174733 1.487128 0.000000 5.329703 3.352434 7.439582 2.511840 1.553333 0.000000 6.123934 4.319200 6.781022 2.480697 1.548168 2.557745 0.000000 5.892006 4.475185 8.295177 3.127967 2.574524 1.546193 2.986440 0.000000 6.625754 5.244964 7.718362 3.111168 2.578191 2.991658 1.550410 2.555847 0.000000 6.963820 5.520708 8.761769 3.719029 3.006419 2.556120 2.556904 1.547964 1.548055 0.000000 2.493702 3.439550 2.521865 3.341591 4.693939 5.754670 5.429109 6.306838 6.019513 6.886590 0.000000 1.460744 2.444736 3.881876 2.504314 3.908709 4.633469 4.932819 5.125401 5.405024 5.960611 1.575864 0.000000 2.420045 1.279100 4.456180 1.368667 2.506704 3.256705 3.753880 4.054732 4.471172 4.935011 2.632967 1.550537 0.000000 2.945947 3.380168 1.473193 4.024714 5.106488 6.223261 5.951192 7.084816 6.855180 7.723037 1.557420 2.550381 3.106640 0.000000 2.919974 4.728371 3.043311 4.673450 6.105549 7.047525 6.798517 7.414321 7.185943 8.014043 1.549962 2.523318 3.947920 2.535738 0.000000 3.861328 4.146250 2.966213 3.194103 4.411768 5.694576 4.702428 6.121670 5.220298 6.350445 1.549981 2.578212 3.127401 2.549905 2.529393 0.000000 4.980432 2.586055 5.847970 2.086103 1.106061 2.171561 2.190336 3.510864 3.528532 3.980178 4.770810 4.134436 2.638078 4.833987 6.273881 4.605138 0.000000 4.722043 2.780440 7.291835 2.708406 2.178896 1.104583 3.505595 2.201852 3.992595 3.522343 5.590346 4.310767 2.971536 5.966495 6.820446 5.829161 2.506314 0.000000 6.278171 4.052705 8.137514 3.439670 2.165465 1.109166 2.834686 2.182408 3.402305 2.836590 6.665839 5.623190 4.164721 6.979995 8.025566 6.549242 2.429343 1.779549 0.000000 6.990721 4.913563 7.522801 3.414740 2.158933 2.825437 1.107438 3.386255 2.174309 2.823441 6.378728 5.882195 4.579231 6.734252 7.801431 5.675773 2.449252 3.824068 2.651163 0.000000 6.163012 4.525938 6.127405 2.682359 2.190012 3.518243 1.107747 3.995928 2.203728 3.523950 5.030749 4.863705 3.861418 5.497814 6.399193 4.083311 2.550004 4.343711 3.839198 1.778929 0.000000 5.216064 4.291279 7.890301 2.857484 2.871795 2.182976 3.406794 1.109346 2.843410 2.184457 5.702740 4.460097 3.667058 6.652338 6.654690 5.600420 3.877241 2.511672 3.096095 4.075621 4.241585 0.000000 6.518185 5.136003 9.242975 4.121158 3.526493 2.183861 3.989346 1.106457 3.515861 2.191550 7.224903 5.933774 4.883291 7.973791 8.278877 7.154266 4.334144 2.544566 2.498371 4.209614 5.041272 1.774804 0.000000 7.624675 6.252030 8.343070 4.096884 3.525949 3.991484 2.184739 3.517872 1.106560 2.195099 6.792264 6.341860 5.465533 7.619891 7.927736 5.807539 4.351498 5.036469 4.221560 2.486297 2.535102 3.855617 4.360209 0.000000 6.090913 5.149809 7.272657 2.863396 2.898735 3.429731 2.202472 2.850389 1.111699 2.181320 5.388190 4.815352 4.168389 6.418542 6.404167 4.562157 3.918037 4.254584 4.105330 3.102047 2.535211 2.688694 3.855171 1.770105 0.000000 7.767358 6.037580 9.409097 4.433829 3.403083 2.832406 2.832705 2.180989 2.178103 1.109770 7.702957 6.801418 5.626416 8.396613 8.920369 7.149966 4.180893 3.847574 2.661637 2.647353 3.844116 3.095529 2.502457 2.498454 3.090964 0.000000 7.531258 6.378126 9.490600 4.503009 4.016545 3.517398 3.517306 2.194079 2.191071 1.106856 7.476655 6.536714 5.693452 8.459607 8.462293 6.906876 5.037403 4.368752 3.845224 3.831706 4.368076 2.507351 2.536714 2.540162 2.491115 1.779613 0.000000 2.080636 3.257233 4.690868 2.680275 4.137769 4.717995 4.997555 4.863745 5.142515 5.638030 2.185324 1.109645 2.189019 3.499144 2.699845 2.810776 4.625069 4.489671 5.789022 6.026260 4.997345 4.022615 5.653751 6.060965 4.388820 6.590339 6.044901 0.000000 3.959822 3.225440 5.305581 1.021597 2.168332 3.131913 2.596392 3.301604 2.807780 3.620726 3.287338 2.633698 2.065784 4.285142 4.448536 2.832949 2.940835 3.475614 4.086927 3.673986 2.645506 2.834929 4.349831 3.711212 2.230416 4.487368 4.221742 2.454311 0.000000 3.219510 2.717028 2.133373 3.553398 4.388305 5.530013 5.291053 6.563076 6.370946 7.200513 2.209117 2.740581 2.689413 1.109994 3.504973 2.880105 3.941452 5.295487 6.174113 5.958585 4.885710 6.289112 7.440732 7.145136 6.103445 7.763046 8.036566 3.778496 4.026441 0.000000 2.642448 3.568694 2.049641 4.678698 5.771864 6.708732 6.784260 7.589789 7.664349 8.392625 2.186527 2.828419 3.537586 1.101080 2.692849 3.497932 5.471077 6.281154 7.476632 7.551855 6.438917 7.111474 8.388138 8.499386 7.218506 9.076434 9.116763 3.798171 5.014989 1.796052 0.000000 3.435336 5.267837 3.988956 4.796296 6.266879 7.145437 6.821269 7.281196 6.970983 7.787947 2.206158 2.865251 4.302876 3.507194 1.106878 2.706237 6.615753 7.002496 8.175308 7.883235 6.451782 6.429467 8.140073 7.664248 6.072235 8.765370 8.101609 2.590349 4.355891 4.376103 3.760806 0.000000 3.857734 5.495048 2.621296 5.473318 6.844313 7.911182 7.433552 8.344324 7.901049 8.851475 2.184416 3.486571 4.786451 2.691027 1.104413 2.849988 6.919085 7.728427 8.842317 8.404258 6.898794 7.632521 9.250971 8.560630 7.138036 9.726599 9.323719 3.757230 5.244040 3.760216 2.872050 1.795540 0.000000 2.464246 4.733452 3.542775 5.096780 6.521353 7.291458 7.403147 7.687812 7.801294 8.467670 2.190492 2.662528 4.151173 2.852835 1.103066 3.487992 6.651554 6.902102 8.279876 8.383940 7.122448 6.895161 8.454197 8.629488 7.045844 9.373463 8.916422 2.897718 5.006266 3.805468 2.570664 1.792062 1.795673 0.000000 4.665592 5.121512 2.726600 4.269616 5.409314 6.751342 5.551747 7.172188 6.065207 7.295455 2.188403 3.529154 4.186207 2.877861 2.685045 1.105109 5.533929 6.913300 7.566722 6.479240 4.792309 6.657079 8.220020 6.523289 5.396905 8.075892 7.818761 3.750683 3.875771 3.386546 3.812495 2.865403 2.568569 3.749050 0.000000 4.132378 4.554634 4.027428 3.146187 4.411550 5.568040 4.551387 5.712411 4.735556 5.843858 2.205892 2.766459 3.360155 3.519560 2.849878 1.108045 4.859179 5.788539 6.490099 5.607722 4.029235 5.085698 6.739563 5.293307 3.908466 6.738075 6.252077 2.548464 2.466106 3.840595 4.360155 2.583567 3.344746 3.794001 1.772123 0.000000 4.268988 3.824742 3.189548 2.746193 3.693460 5.119240 3.880921 5.704572 4.634766 5.838540 2.223703 2.944638 2.917206 2.757277 3.510915 1.106619 3.769158 5.364660 5.853642 4.767732 3.167693 5.373436 6.768056 5.187018 4.177027 6.517240 6.516858 3.333231 2.558171 2.653313 3.811209 3.780926 3.807026 4.372782 1.794071 1.794302 0.000000 1.002370 2.020429 4.496327 3.620096 4.635329 4.991814 6.001878 5.769837 6.669320 6.925490 3.017499 1.980625 2.275972 3.055984 3.723326 4.321600 4.550969 4.272819 5.836360 6.753547 6.110308 5.249704 6.339693 7.696757 6.291496 7.619389 7.596962 2.789736 4.168240 3.022097 2.694507 4.344821 4.560046 3.302777 5.164002 4.713083 4.502355 0.000000 4.899803 4.954013 0.989776 5.031592 5.916031 7.298076 6.321041 8.145072 7.291002 8.448547 2.811433 4.190658 4.558552 2.023220 3.545118 2.721407 5.586306 7.293078 7.939169 7.022315 5.554101 7.814399 9.145065 7.814865 6.894468 9.049913 9.190112 4.934596 5.106652 2.344258 2.872556 4.330597 3.137322 4.238548 2.352818 3.804146 2.720254 5.047731 0.000000 0.9615499 0.2582010 0.2414074 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9274 LenP2D= 30140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.091558988114 -750.107644238454 -0.016085250340 -750.416461388931 -0.308817150477 -750.292691071838 0.123770317094 -750.511897398212 -0.219206326375 -750.527301848655 -0.015404450443 -750.528114184408 -0.000812335753 -750.528162855771 -0.000048671363 -750.528165181798 -0.000002326027 -750.528417348201 -0.000252166403 -750.528417871951 -0.000000523750 -750.528417611628 0.000000260323 -750.528418022558 -0.000000410930 -750.528418030748 -0.000000008190 -750.528418031345 -0.000000000597 -750.528418031385 -0.000000000040 -750.528418031390 -0.000000000005 -750.528418031 17 7.473548826376e+02 -4.197170383604e+03 1.476355897656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87853956e+00 -1.24299862e+00 -4.34557034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016249160 0.025938282 -0.003511928 0.011793415 0.038577494 0.055128213 0.022436767 -0.011312896 0.006520734 -0.004304978 0.006197373 0.011482429 0.007782252 0.006558953 0.007534620 -0.001402872 0.009530620 0.002378539 0.000760776 -0.001612566 0.009152915 -0.005888438 0.002909516 -0.004510116 -0.002701247 -0.007321664 0.001445364 -0.005357242 -0.004578724 -0.004510557 -0.005624003 0.003418024 -0.002749811 -0.006958056 -0.006692498 -0.003756725 -0.017833270 -0.038032099 -0.054495003 -0.002731173 0.010732566 0.000171872 0.009810258 0.002531593 -0.000518012 0.002665450 -0.004357909 0.003989360 0.000936659 -0.007931425 -0.013268885 0.001603244 -0.000711436 0.001307620 -0.001085217 -0.001952124 0.000624167 -0.001848638 0.000412727 -0.000792046 0.001333146 0.001537764 0.000032831 0.002021891 -0.001353697 -0.001995117 0.000502975 0.000351531 -0.000360103 0.000630850 -0.000313875 0.000029387 0.001752517 0.000071096 -0.002617114 0.000189474 0.001093126 0.001810751 -0.000380388 -0.000721862 -0.000861699 -0.002323665 -0.006062260 0.006611016 0.003911565 -0.001933395 -0.006528852 -0.003259699 0.003389313 -0.001943912 -0.005520426 0.000558310 -0.001950016 -0.004935163 -0.003937135 -0.006789147 0.001358251 -0.003003059 0.002085459 -0.000486600 0.003273276 0.000006271 0.003724744 -0.004964270 -0.000499555 -0.003105807 -0.000536061 -0.006693664 -0.004945504 0.000719096 0.004957722 -0.003966670 -0.001928321 0.000221910 -0.004804339 -0.008543383 0.002861082 0.055128213 0.010562212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -750.540244989749 -750.540311216717 -0.000066226968 -750.540307303132 0.000003913584 -750.540312595892 -0.000005292760 -750.540609221710 -0.000296625818 -750.540609685046 -0.000000463336 -750.540609502410 0.000000182637 -750.540610057728 -0.000000555318 -750.540610077893 -0.000000020166 -750.540610078473 -0.000000000580 -750.540610078557 -0.000000000084 -750.540610078572 -0.000000000015 -750.540610079 12 7.467642804148e+02 -4.182126093386e+03 1.469152636483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 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 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 -18.754245 -18.748415 -18.748138 -14.040104 -10.008489 -9.961132 -9.949692 -9.932513 -9.919860 -9.911767 -9.909604 -9.901553 -9.898832 -9.898331 -9.898003 -9.871286 -0.964676 -0.920145 -0.915503 -0.859817 -0.759842 -0.739692 -0.686514 -0.681847 -0.632746 -0.624358 -0.606780 -0.567047 -0.563952 -0.547590 -0.511592 -0.495508 -0.478736 -0.445071 -0.441711 -0.431322 -0.423703 -0.414547 -0.405313 -0.402045 -0.387447 -0.382012 -0.365194 -0.356638 -0.346527 -0.344612 -0.344221 -0.340850 -0.338287 -0.331213 -0.315171 -0.306568 -0.304023 -0.300800 -0.289070 -0.278629 -0.275233 -0.270034 -0.267279 -0.230230 -0.226438 -0.213111 -0.206245 -0.038884 0.026143 0.040785 0.059411 0.078849 0.083645 0.089490 0.096741 0.102798 0.110460 0.111973 0.119036 0.120162 0.125074 0.131955 0.141695 0.142314 0.147098 0.152984 0.162045 0.166056 0.170952 0.171127 0.173254 0.178293 0.184122 0.186263 0.194213 0.199239 0.200574 0.203630 0.207035 0.209501 0.220233 0.225572 0.231874 0.239136 0.243400 0.264744 0.276899 0.282811 0.291829 0.295078 0.298323 0.310389 0.315142 0.317992 0.328051 0.332518 0.334807 0.354897 0.360736 0.371636 0.378841 0.386556 0.398059 0.404055 0.406462 0.416929 0.426223 0.434749 0.439225 0.456025 0.461269 0.475740 0.484728 0.485870 0.508679 0.523985 0.532350 0.542654 0.563514 0.579426 0.622493 0.637660 0.650665 0.667867 0.692477 0.712380 0.722462 0.769000 0.784922 0.801286 0.809329 0.825538 0.829513 0.862536 0.865610 0.882650 0.885625 0.915971 0.928281 0.950269 0.969096 0.973408 0.985475 1.003381 1.013249 1.016934 1.038215 1.050041 1.058038 1.086647 1.094144 1.098121 1.103158 1.123528 1.145577 1.158146 1.163532 1.168170 1.168959 1.192856 1.202821 1.220876 1.243573 1.274583 1.286199 1.308990 1.355923 1.363995 1.395597 1.423970 1.529725 1.667443 1.708476 1.749770 22.410304 22.457012 22.533835 22.580798 22.594088 22.616362 22.633442 22.645360 22.651781 22.658501 22.671226 22.679737 31.512319 41.493265 41.536810 41.566528 29.118992 29.118099 29.117668 22.044556 15.956064 15.958415 15.959725 15.958876 15.959696 15.957402 15.958480 15.958542 15.958460 15.956293 15.957286 15.956082 2.370232 2.528486 2.583599 2.087748 1.398287 1.493525 1.490785 1.398038 1.636093 1.404228 1.471738 1.541671 1.383105 1.528361 1.331911 1.507143 1.482004 1.202807 1.231715 1.266266 1.269938 1.246284 1.094342 1.071574 1.214350 1.377274 1.507395 1.636187 1.264506 1.198750 1.236795 1.358505 1.330669 1.289734 1.167311 1.337017 1.433820 1.489393 1.138885 1.456690 1.553561 1.859425 1.900777 1.957284 2.276219 2.252315 2.230764 2.137576 1.306664 1.432584 1.561836 1.235926 1.169604 1.184060 1.101263 1.208807 1.321207 1.190363 1.315189 1.251259 1.307691 1.204068 1.588467 1.143064 1.284142 1.438020 1.428290 1.446285 1.354556 1.413153 1.434188 1.399789 1.603246 1.549389 1.273035 1.243889 1.333091 1.153376 1.525592 1.380779 1.475409 1.447375 1.632692 1.799835 1.485069 1.169610 1.389751 1.657021 1.465257 1.520680 1.214828 1.634254 1.545284 1.302058 1.271069 1.652213 1.744111 1.795808 2.107995 1.759119 2.177710 2.055253 1.931094 2.226629 2.054165 2.254098 2.261670 2.759215 2.442156 2.161639 2.504164 2.211836 2.268594 2.335684 2.211709 2.271660 2.495751 2.057349 2.089852 2.058288 2.160394 2.379618 1.999440 2.162277 2.061692 2.019921 2.015820 2.216641 2.380574 2.674534 2.810192 2.748551 2.822818 2.830829 2.818421 2.823741 2.978643 3.055318 2.792031 2.961356 3.130824 2.934896 2.993764 2.917735 2.987916 3.087551 2.902104 2.815396 2.765430 2.912938 2.636687 2.670406 2.696764 2.705711 2.791861 2.735209 2.732917 2.656887 2.698679 2.827426 2.769073 2.713741 2.703362 2.825157 2.880050 2.674478 3.102203 2.928330 3.010513 2.935362 3.790560 4.755743 5.066159 5.096379 57.414240 57.421364 57.397611 57.411814 57.411993 57.398075 57.395298 57.373623 57.398512 57.381493 57.385339 57.378043 80.072842 105.850485 105.848294 105.842329 7.467642804148D+02 PT6066.800S 2018-04-13T02:01:13.000+02:00 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.429124 -0.243982 -0.429418 -0.396614 -0.074154 -0.415455 -0.409588 -0.425069 -0.424980 -0.379649 0.344966 -0.280208 0.168237 -0.431238 -0.756801 -0.803546 0.258514 0.224779 0.202827 0.205055 0.212349 0.191356 0.215088 0.213730 0.191491 0.200473 0.205552 0.232761 0.298640 0.242919 0.218222 0.202441 0.245563 0.253150 0.218257 0.221342 0.236719 0.361292 0.334103 0.00000 -9.96113 -9.94969 -9.93251 -9.91986 -9.91177 -9.90960 -9.90155 -9.89883 -9.89833 -9.89800 -9.87129 -0.96468 -0.92014 -0.91550 -0.85982 -0.75984 -0.73969 -0.68651 -0.68185 -0.63275 -0.62436 -0.60678 -0.56705 -0.56395 -0.54759 -0.51159 -0.49551 -0.47874 -0.44507 -0.44171 -0.43132 -0.42370 -0.41455 -0.40531 -0.40204 -0.38745 -0.38201 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-0.02670 -0.19921 0.06418 -0.00918 -0.06913 -0.05920 -0.16269 -0.12906 -0.12598 0.17477 -0.00977 0.07886 0.16917 0.01810 -0.06699 0.04332 0.13392 0.07917 -0.15486 -0.07887 0.14946 0.02984 -0.15025 -0.19922 -0.21626 0.01349 -0.64000 -0.02377 0.93246 0.62841 1.22945 0.86189 0.04164 -0.56547 0.04436 -0.33888 0.37323 -0.03997 -0.21340 -0.50405 0.78234 0.04155 0.21599 -0.02387 -0.31427 -0.11592 -0.04105 -0.18907 0.16102 -0.11162 0.34681 0.03136 -0.09947 -0.06518 -0.09306 -0.04192 -0.01455 0.13612 0.27825 -0.10268 -0.00982 -0.06271 -0.09785 0.14336 -0.04427 0.03877 -0.22938 0.11747 0.20162 -0.01014 0.00142 0.00365 -0.00091 -0.00332 -0.01608 -0.00822 0.00003 0.00565 -0.00119 0.00515 0.02037 -0.00319 -0.03489 0.00546 0.00084 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85947 0.94282 0.92169 1.26167 0.97662 1.20276 0.49022 0.24536 0.42597 1.13251 0.85920 0.96813 0.87278 1.25141 1.04346 1.08291 0.45188 0.27630 0.35664 1.13237 0.85947 0.94772 0.90864 1.11812 1.07768 1.23565 0.40923 0.30658 0.44587 1.15917 0.83107 0.82359 0.73505 1.00303 1.03042 1.07593 0.19032 0.21411 0.32184 1.17438 0.81413 0.73159 0.59170 0.80427 0.90106 0.87570 0.03280 0.01804 0.09489 1.17429 0.81421 0.72334 0.63795 0.88666 0.89548 0.87849 0.13643 0.16823 0.11067 1.17428 0.81421 0.72081 0.65550 0.90720 0.86862 0.88684 0.17942 0.10816 0.14355 1.17429 0.81428 0.72240 0.62549 0.89889 0.87635 0.88131 0.16328 0.10147 0.14195 1.17430 0.81427 0.72266 0.62339 0.88178 0.89657 0.87367 0.14052 0.16153 0.12139 1.17430 0.81428 0.72303 0.62333 0.88061 0.86046 0.91198 0.14403 0.06682 0.17941 1.17443 0.81400 0.73141 0.45998 0.84825 0.84106 0.86601 -0.02587 -0.03996 -0.02615 1.17444 0.81394 0.73363 0.63657 0.85257 0.78222 0.91237 0.11012 0.04715 0.17715 1.17453 0.81399 0.78588 0.28815 0.86237 0.81624 0.80613 0.09615 0.08101 0.12234 1.17442 0.81413 0.73899 0.65644 0.85868 0.84870 0.87203 0.17707 0.13421 0.16054 1.17424 0.81426 0.72296 0.71260 0.88983 0.93665 0.88370 0.17746 0.25317 0.16772 1.17425 0.81428 0.72042 0.72446 0.91317 0.88406 0.91052 0.25113 0.16771 0.25363 0.51463 0.23147 0.51255 0.23881 0.51272 0.28910 0.51216 0.27885 0.51347 0.27369 0.51340 0.28491 0.51448 0.27661 0.51434 0.27196 0.51558 0.30399 0.51317 0.29069 0.51502 0.27904 0.51471 0.26272 0.49570 0.19348 0.51610 0.26018 0.51491 0.23838 0.51148 0.29580 0.50756 0.25171 0.50733 0.23446 0.50907 0.25173 0.51095 0.28140 0.51169 0.26280 0.46749 0.16441 0.49204 0.17073 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.458921 -0.295234 -0.441347 -0.384545 -0.038567 -0.425754 -0.458592 -0.399712 -0.410082 -0.378247 0.356846 -0.240170 0.153225 -0.435202 -0.732594 -0.813627 0.253895 0.248635 0.198180 0.208994 0.212841 0.201690 0.208908 0.213696 0.180432 0.196136 0.205936 0.222569 0.310823 0.223719 0.246711 0.192723 0.240727 0.258212 0.239201 0.207659 0.225507 0.368105 0.337226 0.00000 -2.00006111e+00 -1.64688703e+00 4.23428112e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0836 -4.1860 0.1076 6.5862 -109.6452 -101.2907 -100.6965 -2.6067 -1.0178 0.0851 -5.7677 2.5868 3.1809 -2.6067 -1.0178 0.0851 -105.0947 10.4570 37.7866 6.6529 5.4364 1.2738 -12.3337 -9.8116 14.9517 2.5206 -5189.0247 -945.7468 -662.0277 -11.4947 -123.1101 -40.9430 19.6537 17.9814 41.8231 -918.1106 -950.2643 -278.1371 15.6871 36.0573 -45.5767 0 -750.5406101 6.089E-9 2.92E-5 -4.2881665,1.9232158,2.3649507,-1.9380116,-0.7567063,0.0632331 C01 [X(C12H23N1O3)] -2.0000611 -1.646887 0.0423428 @ -0.000078083 -0.000004068 0.000111630 0.000054591 0.000031629 -0.000015509 0.000003517 -0.000064571 -0.000053801 -0.000019958 -0.000094121 -0.000044654 -0.000025223 0.000011737 0.000008401 -0.000011681 0.000053848 0.000014892 -0.000005619 0.000033950 -0.000011921 -0.000009139 0.000003848 0.000028684 -0.000036549 -0.000023897 -0.000063889 0.000015933 0.000001745 -0.000003026 -0.000050885 -0.000046477 -0.000042923 0.000093747 0.000013235 -0.000030686 0.000026813 0.000070650 0.000047802 0.000030880 0.000019525 0.000010547 0.000001585 0.000000291 0.000014539 0.000002952 0.000003532 -0.000010480 0.000000486 -0.000010261 0.000011090 -0.000000222 -0.000015243 0.000020673 -0.000000553 -0.000011555 -0.000019601 -0.000004201 -0.000001108 -0.000000377 0.000009897 0.000000088 0.000001739 0.000014284 0.000003337 -0.000031102 0.000016146 0.000005219 -0.000003134 -0.000012886 0.000003845 0.000004958 0.000001864 0.000030751 0.000018079 -0.000010115 0.000001913 0.000000693 -0.000000038 0.000005511 -0.000006128 -0.000035209 0.000010179 0.000013811 -0.000001990 0.000012628 -0.000029509 -0.000029144 -0.000018815 -0.000001802 -0.000005408 0.000019479 0.000025769 -0.000005475 -0.000022719 -0.000010103 0.000007807 -0.000003881 0.000005629 0.000010177 0.000002933 0.000005305 0.000017450 -0.000009276 0.000011817 0.000009354 0.000001349 0.000003818 0.000004199 0.000009475 0.000007499 0.000019033 -0.000018542 -0.000056454 0.000001662 -0.000006162 0.000067724 206.1332999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289865 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19422.inp" -scrdir="/scratch/" chk=000289865-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 000289865 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000076 0.066911 0.027594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.026601e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.6685697915 206 476 206 63 63 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 39 39 39 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665147 0.000000 4.328521 4.759299 0.000000 3.652199 2.324485 5.172757 0.000000 4.892023 2.869408 6.174732 1.487128 0.000000 5.329703 3.352434 7.439582 2.511840 1.553333 0.000000 6.123934 4.319199 6.781022 2.480696 1.548168 2.557746 0.000000 5.892006 4.475184 8.295176 3.127966 2.574524 1.546192 2.986439 0.000000 6.625754 5.244964 7.718361 3.111168 2.578191 2.991658 1.550410 2.555847 0.000000 6.963821 5.520707 8.761769 3.719029 3.006420 2.556120 2.556904 1.547963 1.548055 0.000000 2.493703 3.439550 2.521865 3.341591 4.693939 5.754671 5.429109 6.306838 6.019513 6.886590 0.000000 1.460744 2.444735 3.881876 2.504314 3.908708 4.633469 4.932819 5.125401 5.405023 5.960611 1.575864 0.000000 2.420045 1.279099 4.456179 1.368668 2.506703 3.256706 3.753880 4.054732 4.471172 4.935011 2.632968 1.550537 0.000000 2.945947 3.380168 1.473194 4.024714 5.106487 6.223261 5.951192 7.084815 6.855180 7.723037 1.557421 2.550382 3.106640 0.000000 2.919974 4.728371 3.043311 4.673451 6.105549 7.047526 6.798517 7.414321 7.185944 8.014043 1.549961 2.523318 3.947920 2.535738 0.000000 3.861328 4.146250 2.966213 3.194104 4.411768 5.694577 4.702428 6.121670 5.220299 6.350445 1.549981 2.578212 3.127401 2.549906 2.529393 0.000000 4.980431 2.586054 5.847969 2.086103 1.106061 2.171561 2.190336 3.510863 3.528532 3.980177 4.770810 4.134436 2.638078 4.833987 6.273881 4.605138 0.000000 4.722043 2.780440 7.291834 2.708406 2.178896 1.104583 3.505595 2.201853 3.992596 3.522344 5.590346 4.310766 2.971536 5.966494 6.820446 5.829162 2.506313 0.000000 6.278171 4.052705 8.137514 3.439670 2.165465 1.109166 2.834686 2.182408 3.402305 2.836589 6.665839 5.623190 4.164721 6.979995 8.025566 6.549242 2.429343 1.779549 0.000000 6.990721 4.913563 7.522800 3.414739 2.158933 2.825437 1.107438 3.386254 2.174309 2.823441 6.378728 5.882195 4.579231 6.734252 7.801431 5.675773 2.449252 3.824068 2.651163 0.000000 6.163012 4.525937 6.127404 2.682359 2.190012 3.518244 1.107747 3.995928 2.203728 3.523950 5.030749 4.863705 3.861418 5.497814 6.399194 4.083311 2.550005 4.343712 3.839198 1.778929 0.000000 5.216064 4.291278 7.890300 2.857484 2.871796 2.182976 3.406794 1.109346 2.843410 2.184457 5.702739 4.460096 3.667058 6.652338 6.654690 5.600420 3.877241 2.511673 3.096095 4.075621 4.241585 0.000000 6.518185 5.136002 9.242974 4.121157 3.526493 2.183861 3.989346 1.106458 3.515861 2.191549 7.224904 5.933774 4.883292 7.973790 8.278877 7.154266 4.334144 2.544567 2.498371 4.209613 5.041272 1.774804 0.000000 7.624675 6.252030 8.343070 4.096884 3.525950 3.991484 2.184739 3.517871 1.106561 2.195099 6.792265 6.341860 5.465534 7.619891 7.927737 5.807540 4.351498 5.036470 4.221561 2.486297 2.535103 3.855617 4.360209 0.000000 6.090913 5.149809 7.272657 2.863396 2.898736 3.429732 2.202472 2.850389 1.111699 2.181320 5.388190 4.815352 4.168389 6.418542 6.404168 4.562158 3.918037 4.254585 4.105329 3.102047 2.535211 2.688694 3.855170 1.770105 0.000000 7.767357 6.037579 9.409096 4.433828 3.403083 2.832406 2.832705 2.180989 2.178102 1.109769 7.702957 6.801418 5.626416 8.396613 8.920369 7.149967 4.180893 3.847574 2.661637 2.647353 3.844117 3.095529 2.502457 2.498454 3.090964 0.000000 7.531257 6.378125 9.490599 4.503008 4.016545 3.517398 3.517305 2.194079 2.191070 1.106856 7.476655 6.536713 5.693452 8.459606 8.462293 6.906875 5.037402 4.368753 3.845224 3.831706 4.368076 2.507351 2.536714 2.540161 2.491114 1.779612 0.000000 2.080637 3.257232 4.690867 2.680275 4.137769 4.717995 4.997555 4.863745 5.142515 5.638030 2.185323 1.109644 2.189019 3.499144 2.699845 2.810776 4.625068 4.489671 5.789022 6.026260 4.997345 4.022615 5.653752 6.060965 4.388821 6.590339 6.044901 0.000000 3.959822 3.225439 5.305580 1.021596 2.168332 3.131913 2.596392 3.301604 2.807780 3.620726 3.287338 2.633697 2.065784 4.285142 4.448536 2.832949 2.940835 3.475613 4.086927 3.673986 2.645506 2.834928 4.349831 3.711212 2.230417 4.487367 4.221741 2.454311 0.000000 3.219510 2.717029 2.133372 3.553399 4.388305 5.530014 5.291054 6.563076 6.370947 7.200514 2.209118 2.740582 2.689413 1.109994 3.504973 2.880105 3.941453 5.295487 6.174114 5.958585 4.885711 6.289112 7.440733 7.145137 6.103446 7.763047 8.036566 3.778495 4.026441 0.000000 2.642448 3.568694 2.049642 4.678699 5.771864 6.708732 6.784259 7.589788 7.664349 8.392625 2.186527 2.828420 3.537585 1.101080 2.692848 3.497932 5.471076 6.281153 7.476632 7.551855 6.438917 7.111474 8.388138 8.499387 7.218506 9.076434 9.116762 3.798170 5.014989 1.796052 0.000000 3.435336 5.267836 3.988955 4.796295 6.266879 7.145437 6.821268 7.281196 6.970983 7.787947 2.206157 2.865250 4.302875 3.507194 1.106879 2.706237 6.615753 7.002495 8.175307 7.883235 6.451781 6.429466 8.140072 7.664248 6.072235 8.765369 8.101608 2.590348 4.355890 4.376102 3.760806 0.000000 3.857734 5.495048 2.621296 5.473318 6.844313 7.911182 7.433552 8.344324 7.901049 8.851475 2.184415 3.486572 4.786451 2.691027 1.104413 2.849987 6.919084 7.728427 8.842316 8.404258 6.898794 7.632520 9.250970 8.560631 7.138036 9.726599 9.323718 3.757229 5.244040 3.760215 2.872050 1.795540 0.000000 2.464246 4.733452 3.542776 5.096781 6.521354 7.291459 7.403147 7.687812 7.801294 8.467670 2.190493 2.662528 4.151173 2.852836 1.103066 3.487993 6.651554 6.902102 8.279876 8.383940 7.122449 6.895160 8.454197 8.629489 7.045844 9.373464 8.916422 2.897718 5.006266 3.805469 2.570663 1.792063 1.795673 0.000000 4.665592 5.121512 2.726599 4.269616 5.409314 6.751343 5.551747 7.172189 6.065208 7.295456 2.188403 3.529155 4.186207 2.877862 2.685045 1.105109 5.533929 6.913300 7.566722 6.479241 4.792309 6.657079 8.220020 6.523290 5.396906 8.075892 7.818761 3.750683 3.875772 3.386545 3.812495 2.865403 2.568569 3.749051 0.000000 4.132378 4.554633 4.027427 3.146186 4.411550 5.568040 4.551386 5.712411 4.735556 5.843858 2.205891 2.766459 3.360155 3.519560 2.849878 1.108045 4.859179 5.788539 6.490098 5.607722 4.029235 5.085698 6.739563 5.293307 3.908467 6.738074 6.252076 2.548463 2.466106 3.840595 4.360155 2.583567 3.344746 3.794001 1.772123 0.000000 4.268988 3.824742 3.189547 2.746193 3.693460 5.119240 3.880921 5.704572 4.634767 5.838541 2.223703 2.944638 2.917206 2.757276 3.510915 1.106619 3.769158 5.364660 5.853642 4.767732 3.167694 5.373436 6.768056 5.187019 4.177028 6.517240 6.516858 3.333231 2.558171 2.653313 3.811209 3.780925 3.807026 4.372782 1.794071 1.794302 0.000000 1.002370 2.020429 4.496327 3.620096 4.635328 4.991814 6.001878 5.769837 6.669320 6.925490 3.017500 1.980625 2.275972 3.055984 3.723326 4.321600 4.550968 4.272818 5.836359 6.753546 6.110308 5.249704 6.339693 7.696757 6.291496 7.619389 7.596962 2.789737 4.168239 3.022097 2.694506 4.344821 4.560046 3.302777 5.164002 4.713083 4.502355 0.000000 4.899803 4.954013 0.989776 5.031592 5.916031 7.298076 6.321041 8.145072 7.291002 8.448548 2.811433 4.190658 4.558552 2.023220 3.545118 2.721407 5.586306 7.293077 7.939169 7.022315 5.554100 7.814398 9.145065 7.814866 6.894468 9.049912 9.190111 4.934595 5.106652 2.344258 2.872556 4.330596 3.137321 4.238548 2.352817 3.804146 2.720254 5.047731 0.000000 C12H23NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,14,5,12,13,11,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:11.3,16.1/rA:39OO1ONCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s8s9;;s1s11;s2s4s12;s3s11;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s4;s14;s14;s15;s15;s15;s16;s16;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9615500 0.2582010 0.2414074 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= 10153 NPrTT= 50491 LenC2= 9274 LenP2D= 30140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.113735159318 -750.081150502681 0.032584656637 -750.393771680002 -0.312621177321 -750.292899399790 0.100872280212 -750.508390369842 -0.215490970051 -750.539446431333 -0.031056061491 -750.540260954852 -0.000814523519 -750.540369274438 -0.000108319586 -750.540378279030 -0.000009004591 -750.540558135710 -0.000179856680 -750.540558905561 -0.000000769852 -750.540558608765 0.000000296796 -750.540559063281 -0.000000454517 -750.540559096765 -0.000000033484 -750.540559097734 -0.000000000968 -750.540559097875 -0.000000000141 -750.540559097899 -0.000000000024 -750.540559098 17 7.467644135179e+02 -4.182126306107e+03 1.469152763700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749264. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 1.44D+02 4.31D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 3.19D+01 1.85D+00. 117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.49D-02 1.55D-02. 117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.21D-05 3.26D-04. 55 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.10D-09 3.13D-06. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 4.49D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 526 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.377 -4.825 137.315 -2.456 -4.278 124.654 234.950 -16.221 235.988 -2.612 -20.074 219.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2749.300S 2018-04-13T02:12:52.000+02:00 -18.75425 -18.74842 -18.74811 -14.04008 -10.00848 -9.96114 -9.94969 -9.93251 -9.91987 -9.91177 -9.90961 -9.90155 -9.89882 -9.89833 -9.89801 -9.87130 -0.96466 -0.92015 -0.91550 -0.85981 -0.75984 -0.73970 -0.68651 -0.68185 -0.63274 -0.62436 -0.60678 -0.56705 -0.56395 -0.54758 -0.51159 -0.49551 -0.47873 -0.44507 -0.44171 -0.43132 -0.42370 -0.41454 -0.40531 -0.40205 -0.38745 -0.38201 -0.36519 -0.35664 -0.34653 -0.34461 -0.34422 -0.34085 -0.33829 -0.33122 -0.31518 -0.30657 -0.30403 -0.30080 -0.28907 -0.27863 -0.27523 -0.27004 -0.26728 -0.23022 -0.22643 -0.21311 -0.20625 -0.03887 0.02614 0.04079 0.05940 0.07884 0.08364 0.08948 0.09674 0.10278 0.11046 0.11197 0.11904 0.12016 0.12507 0.13195 0.14169 0.14231 0.14709 0.15298 0.16204 0.16605 0.17095 0.17112 0.17326 0.17829 0.18411 0.18624 0.19421 0.19923 0.20057 0.20363 0.20703 0.20950 0.22022 0.22556 0.23187 0.23914 0.24340 0.26473 0.27690 0.28281 0.29182 0.29508 0.29832 0.31039 0.31512 0.31799 0.32805 0.33250 0.33480 0.35489 0.36072 0.37163 0.37883 0.38656 0.39807 0.40404 0.40647 0.41693 0.42621 0.43475 0.43922 0.45600 0.46126 0.47573 0.48472 0.48587 0.50867 0.52396 0.53235 0.54264 0.56352 0.57942 0.62246 0.63766 0.65069 0.66787 0.69248 0.71238 0.72248 0.76902 0.78487 0.80129 0.80933 0.82555 0.82952 0.86254 0.86563 0.88266 0.88562 0.91598 0.92828 0.95027 0.96909 0.97342 0.98546 1.00336 1.01325 1.01694 1.03822 1.05004 1.05805 1.08665 1.09414 1.09812 1.10316 1.12354 1.14558 1.15815 1.16353 1.16817 1.16896 1.19285 1.20282 1.22088 1.24357 1.27459 1.28619 1.30899 1.35595 1.36398 1.39560 1.42398 1.52972 1.66745 1.70848 1.74977 22.41031 22.45701 22.53384 22.58080 22.59409 22.61636 22.63344 22.64536 22.65177 22.65850 22.67123 22.67973 31.51234 41.49326 41.53681 41.56655 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.458922 -0.295249 -0.441333 -0.384192 -0.038860 -0.426012 -0.458459 -0.399408 -0.410189 -0.378194 0.356943 -0.240545 0.153238 -0.435074 -0.732650 -0.813703 0.253954 0.248714 0.198192 0.208948 0.212843 0.201624 0.208870 0.213697 0.180446 0.196108 0.205927 0.222710 0.310804 0.223663 0.246691 0.192739 0.240726 0.258218 0.239223 0.207682 0.225512 0.368092 0.337226 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 O O O N C C C C C C C C C C C C -0.090830 -0.295249 -0.104107 -0.073388 0.215094 0.020894 -0.036669 0.011085 -0.016045 0.023841 0.356943 -0.017835 0.153238 0.035280 -0.040967 -0.141285 0.00000 2.03158321e+00 -1.56571291e+00 3.69068541e-01 1.67377323e+02 -4.82510760e+00 1.37315362e+02 -2.45601861e+00 -4.27814412e+00 1.24654184e+02 -12.7056 -6.1474 -0.0008 -0.0006 -0.0005 1.7672 24.5843 36.4194 49.4991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1845 34.6596 48.9788 65.2341 93.8675 99.4483 148.5254 174.6778 191.4631 214.5928 236.0521 245.3250 273.8488 281.7444 300.7062 327.5811 328.8699 337.6319 355.0507 378.2459 401.8503 416.4063 447.6586 461.6034 477.9323 537.9939 561.8716 575.3549 627.8141 675.7084 739.9897 761.4392 770.6912 797.9432 828.9542 856.1269 863.5961 886.1121 907.8245 920.2529 942.1004 946.4838 964.2321 973.1888 980.7223 1000.6647 1010.8683 1035.2307 1046.7799 1054.3027 1089.1456 1107.3580 1115.2166 1144.3113 1155.9389 1181.7776 1197.2706 1219.0718 1237.3617 1245.7475 1258.3408 1259.6516 1271.5645 1301.5777 1313.5379 1325.9544 1330.3134 1332.0654 1335.7649 1349.4455 1354.0983 1363.9614 1366.7372 1371.1190 1379.2787 1392.3534 1454.2656 1460.6899 1463.8612 1464.3001 1466.3144 1470.0834 1473.2337 1475.3483 1490.9952 1494.7418 1499.3037 1596.1402 2953.3593 2961.3081 2967.4717 2970.3824 2972.5248 2975.0464 2979.8844 2979.9233 2981.8575 3023.2719 3029.2384 3034.1462 3039.7894 3044.8354 3049.4888 3059.2443 3068.4411 3074.1673 3096.5306 3100.7976 3378.4976 3543.6957 3571.1352 3.8618 4.0914 3.3628 3.6731 5.4776 3.0831 3.8780 3.6083 3.9514 2.8055 1.2508 2.0074 1.6770 2.9872 1.6309 2.4142 1.7771 1.7909 1.8691 2.6243 2.5009 2.6339 3.0693 2.2117 2.4715 1.1262 1.5225 2.3758 2.5954 3.7294 4.6606 4.6343 1.5092 3.5239 1.7620 2.3071 2.4217 2.1755 1.6402 1.4715 2.3610 1.4403 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