Gaussian 09 GINC-KIMIK2035 CBGUSER 000206571 EM64L-G09RevD.01 14-Nov-2017 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 266.2083999999998 0 1 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14482.inp" -scrdir="/scratch/" chk=000206571.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 000206571 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 18 19 19 19 10 18 8 9 14 17 16 17 19 16 34 35 8 10 20 21 22 23 11 12 24 25 13 16 15 26 14 27 15 28 29 30 31 32 33 36 37 38 1.8166 1.8044 1.463 1.377 1.3872 1.4437 1.2218 1.4094 1.4428 1.393 1.0094 1.0092 1.5297 1.5201 1.1132 1.1096 1.1026 1.103 1.4149 1.4026 1.1051 1.1099 1.3972 1.4967 1.3961 1.0859 1.4039 1.0969 1.4003 1.0885 1.0968 1.1079 1.095 1.0945 1.0997 1.098 1.0947 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 14 17 16 16 34 8 8 8 10 10 20 2 2 2 7 7 22 2 2 11 1 1 1 7 7 24 9 9 13 9 9 15 11 11 14 3 3 13 12 12 14 4 4 6 3 3 3 5 5 29 1 1 1 31 31 32 5 5 5 36 36 37 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 17 19 34 35 35 10 20 21 20 21 21 7 22 23 22 23 23 11 12 12 7 24 25 24 25 25 13 16 16 15 26 26 14 27 27 13 15 15 14 28 28 6 11 11 5 29 30 29 30 30 31 32 33 32 33 33 36 37 38 37 38 38 103.3902 118.6666 117.9044 116.4988 122.1208 118.8019 116.3078 110.7203 109.3271 109.5181 110.9376 111.2054 104.9667 102.4094 108.6155 108.4746 112.9934 112.9072 110.9351 114.1858 124.1754 121.6385 110.1267 110.5875 105.817 111.9323 111.5097 106.6501 118.5956 124.3846 116.9838 119.3688 121.3034 119.324 119.4782 120.5826 119.9389 116.2331 121.7629 121.7987 119.1154 120.4028 120.4757 119.7947 122.6911 117.4183 109.2533 111.7855 102.0204 113.3277 103.4768 116.0685 112.1259 112.2969 107.4785 108.9252 107.8956 107.9319 102.3359 110.1182 110.8871 110.2925 111.0381 111.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 10 10 10 9 9 9 8 8 17 17 14 14 14 19 19 19 17 17 17 34 34 35 35 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 2 2 12 12 2 2 11 11 9 9 16 16 9 9 13 13 9 9 26 26 11 11 27 27 3 3 13 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 18 18 18 8 8 8 9 9 14 14 17 17 17 17 17 17 19 19 19 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 15 7 24 25 31 32 33 7 22 23 11 12 13 15 5 29 30 3 29 30 36 37 38 4 11 4 11 2 22 23 2 22 23 2 22 23 1 24 25 1 24 25 1 24 25 13 16 13 16 15 26 15 26 14 27 14 27 4 6 4 6 14 28 14 28 3 15 3 15 12 28 12 28 -79.7044 44.5314 159.6523 -61.5763 61.4577 -179.9875 -179.2394 61.0139 -59.654 175.8614 -4.3414 -123.0485 62.0705 89.3372 -36.9128 -161.5903 -82.0773 43.2847 169.8305 -175.9314 66.7985 -57.4565 168.728 -14.7376 8.2806 -175.185 177.9383 -65.4187 61.5007 55.4212 172.0643 -61.0164 -59.0786 57.5644 -175.5162 -177.2878 59.2567 -60.1293 -55.7139 -179.1694 61.4446 60.7124 -62.7431 177.8709 179.493 -2.761 -0.31 177.4361 -179.0098 0.2785 0.773 -179.9388 -0.2844 179.5369 -178.1971 1.6242 -146.7018 36.8719 31.0775 -145.3489 -0.6261 178.4807 -179.9286 -0.8218 -174.4546 0.4244 5.723 -179.3981 174.6349 -4.4713 0.0385 -179.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10098 LenP2D= 31574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00215 0.00297 0.00302 0.00434 0.00501 0.00583 0.00676 0.01339 0.01421 0.01488 0.01660 0.01777 0.01880 0.02028 0.02068 0.02091 0.02097 0.02113 0.02198 0.02442 0.03388 0.03719 0.04741 0.04872 0.04901 0.05439 0.05453 0.05763 0.08173 0.09697 0.09741 0.09862 0.09893 0.10279 0.10634 0.11140 0.11624 0.11865 0.12075 0.13426 0.13528 0.13896 0.14151 0.15515 0.15814 0.15988 0.16022 0.16046 0.16055 0.16086 0.16134 0.16170 0.16702 0.20601 0.21886 0.22219 0.22294 0.22693 0.22959 0.24148 0.24613 0.24924 0.25001 0.25132 0.25403 0.25565 0.25702 0.26306 0.28299 0.29553 0.30607 0.30942 0.32257 0.32324 0.32636 0.32712 0.33119 0.33207 0.33366 0.33462 0.33761 0.33911 0.34003 0.34087 0.34274 0.34432 0.34502 0.34870 0.34984 0.35595 0.36841 0.37635 0.39664 0.40521 0.41969 0.44590 0.45207 0.45559 0.45621 0.46209 0.46575 0.47180 0.48597 0.49600 0.51191 0.76863 0.88978 RFO step: Lambda=-2.49009809D-08. 1 2 0.00101619 0.00000056 0.00000045 0.00000002 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 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 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 3.57299 3.55965 2.78403 2.67614 2.65380 2.80213 2.40427 2.67672 2.78648 2.60611 1.93415 1.92541 2.89866 2.91083 2.08850 2.09021 2.09711 2.09682 2.70552 2.66814 2.08953 2.08757 2.66524 2.87083 2.67002 2.06612 2.66773 2.06818 2.67592 2.06765 2.10911 2.08830 2.08296 2.08066 2.08085 2.07836 2.08526 2.09748 1.73892 2.07170 2.05311 1.98630 2.09848 2.05120 2.13350 1.94461 1.91047 1.89870 1.91042 1.92369 1.87456 1.86641 1.90876 1.90932 1.94000 1.93830 1.90058 2.05648 2.13261 2.09410 1.97779 1.87973 1.81922 1.95038 1.94273 1.88705 2.06469 2.20798 2.01050 2.10996 2.10764 2.06558 2.12708 2.05255 2.10355 2.02194 2.17629 2.08487 2.08567 2.07277 2.12465 2.12668 2.10960 2.04690 1.89280 1.88435 1.92343 1.96223 1.85241 1.94816 1.92215 1.94145 1.85257 1.92910 1.90839 1.90843 1.84171 1.93059 1.93325 1.92534 1.91718 1.91480 -1.26404 0.90250 2.90427 -0.97113 1.17388 -3.03503 3.12829 1.02593 -1.05426 -3.13222 0.00653 -2.98913 0.16695 3.00512 0.87458 -1.25728 -1.14545 0.93681 3.07137 -3.04581 1.15514 -0.97190 3.13918 0.00085 0.00235 -3.13598 -3.13083 -1.04853 1.07035 1.03688 3.11918 -1.04513 -1.00662 1.07567 -3.08863 -3.12478 1.03086 -1.08099 -1.00928 -3.13683 1.03451 1.04876 -1.07878 3.09256 3.13848 -0.00892 -0.00033 3.13545 -3.13869 -0.00003 0.00000 3.13866 0.00115 -3.13988 -3.13528 0.00687 3.14061 -0.00421 -0.00663 3.13173 -0.00046 3.12637 -3.13919 -0.01236 -3.12954 -0.00163 0.01148 3.13939 3.12788 0.00150 0.00125 -3.12513 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 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0.00008 0.00006 0.00001 0.00001 -0.00004 -0.00010 0.00000 -0.00013 -0.00003 -0.00002 0.00007 0.00001 0.00009 -0.00003 -0.00011 0.00002 -0.00006 0.00026 0.00009 0.00015 -0.00002 -0.00021 -0.00012 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00001 -0.00010 -0.00008 -0.00002 -0.00001 0.00003 -0.00006 -0.00004 0.00007 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00008 0.00009 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00008 -0.00001 0.00003 -0.00011 -0.00006 0.00002 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0.00005 0.00003 -0.00010 -0.00001 -0.00019 -0.00010 -0.00015 -0.00015 -0.00005 -0.00005 -0.00002 0.00010 -0.00001 0.00012 0.00023 0.00012 0.00014 0.00003 -0.00018 -0.00031 -0.00006 -0.00019 3.57299 3.55968 2.78404 2.67614 2.65384 2.80203 2.40425 2.67669 2.78647 2.60610 1.93414 1.92540 2.89867 2.91079 2.08851 2.09020 2.09709 2.09682 2.70547 2.66818 2.08951 2.08759 2.66527 2.87082 2.66996 2.06610 2.66766 2.06820 2.67593 2.06765 2.10912 2.08835 2.08295 2.08063 2.08085 2.07834 2.08526 2.09748 1.73905 2.07172 2.05303 1.98627 2.09847 2.05118 2.13353 1.94455 1.91043 1.89876 1.91045 1.92370 1.87457 1.86643 1.90872 1.90932 1.94003 1.93827 1.90060 2.05652 2.13255 2.09411 1.97783 1.87972 1.81917 1.95039 1.94273 1.88706 2.06468 2.20799 2.01050 2.10996 2.10762 2.06560 2.12708 2.05246 2.10364 2.02200 2.17622 2.08488 2.08566 2.07280 2.12462 2.12667 2.10960 2.04691 1.89279 1.88433 1.92356 1.96230 1.85240 1.94801 1.92207 1.94151 1.85253 1.92913 1.90836 1.90849 1.84176 1.93062 1.93325 1.92535 1.91719 1.91470 -1.26462 0.90194 2.90371 -0.97041 1.17462 -3.03421 3.12878 1.02640 -1.05379 -3.13266 0.00622 -2.98802 0.16817 3.00474 0.87412 -1.25762 -1.14512 0.93716 3.07157 -3.04475 1.15615 -0.97080 3.13935 0.00102 0.00228 -3.13605 -3.13113 -1.04886 1.07005 1.03661 3.11888 -1.04540 -1.00692 1.07535 -3.08893 -3.12481 1.03081 -1.08106 -1.00938 -3.13694 1.03437 1.04870 -1.07887 3.09245 3.13862 -0.00868 -0.00032 3.13556 -3.13877 -0.00013 0.00005 3.13869 0.00106 -3.13989 -3.13547 0.00677 3.14046 -0.00436 -0.00668 3.13168 -0.00049 3.12647 -3.13920 -0.01224 -3.12931 -0.00150 0.01162 3.13942 3.12770 0.00119 0.00119 -3.12532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.003586 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.901706e-08 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 18 19 19 19 10 18 8 9 14 17 16 17 19 16 34 35 8 10 20 21 22 23 11 12 24 25 13 16 15 26 14 27 15 28 29 30 31 32 33 36 37 38 1.8907 1.8837 1.4732 1.4162 1.4043 1.4828 1.2723 1.4165 1.4745 1.3791 1.0235 1.0189 1.5339 1.5403 1.1052 1.1061 1.1097 1.1096 1.4317 1.4119 1.1057 1.1047 1.4104 1.5192 1.4129 1.0933 1.4117 1.0944 1.416 1.0942 1.1161 1.1051 1.1023 1.101 1.1011 1.0998 1.1035 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 14 17 16 16 34 8 8 8 10 10 20 2 2 2 7 7 22 2 2 11 1 1 1 7 7 24 9 9 13 9 9 15 11 11 14 3 3 13 12 12 14 4 4 6 3 3 3 5 5 29 1 1 1 31 31 32 5 5 5 36 36 37 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 9 17 19 34 35 35 10 20 21 20 21 21 7 22 23 22 23 23 11 12 12 7 24 25 24 25 25 13 16 16 15 26 26 14 27 27 13 15 15 14 28 28 6 11 11 5 29 30 29 30 30 31 32 33 32 33 33 36 37 38 37 38 38 99.6329 118.6994 117.6347 113.8064 120.2338 117.5249 122.2408 111.4181 109.4617 108.7875 109.4592 110.2194 107.4042 106.9377 109.364 109.3958 111.1535 111.0564 108.8953 117.8276 122.1893 119.9829 113.3193 107.7005 104.2338 111.7487 111.3105 108.1197 118.298 126.5079 115.1933 120.892 120.759 118.3488 121.8728 117.6024 120.5248 115.8486 124.6923 119.454 119.5002 118.7608 121.7334 121.8498 120.8714 117.2785 108.4494 107.9654 110.2045 112.4273 106.1354 111.6216 110.1311 111.2368 106.1442 110.5294 109.3429 109.3452 105.5222 110.6145 110.7671 110.3138 109.8462 109.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 10 10 10 9 9 9 8 8 17 17 14 14 14 19 19 19 17 17 17 34 34 35 35 10 10 10 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 2 2 12 12 2 2 11 11 9 9 16 16 9 9 13 13 9 9 26 26 11 11 27 27 3 3 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 10 18 18 18 8 8 8 9 9 14 14 17 17 17 17 17 17 19 19 19 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 7 24 25 31 32 33 7 22 23 11 12 13 15 5 29 30 3 29 30 36 37 38 4 11 4 11 2 22 23 2 22 23 2 22 23 1 24 25 1 24 25 1 24 25 13 16 13 16 15 26 15 26 14 27 14 27 4 6 4 6 14 28 14 28 3 15 3 15 12 28 12 -72.4242 51.7094 166.4024 -55.6415 67.2583 -173.8945 179.2376 58.7813 -60.4047 -179.4631 0.3741 -171.2645 9.5654 172.181 50.1099 -72.0369 -65.6294 53.6751 175.9767 -174.5122 66.1849 -55.6861 179.8618 0.0489 0.1346 -179.6784 -179.3832 -60.0764 61.3265 59.409 178.7157 -59.8814 -57.6752 61.6315 -176.9656 -179.037 59.0638 -61.936 -57.8277 -179.7269 59.2733 60.0896 -61.8096 177.1906 179.8219 -0.5108 -0.019 179.6483 -179.8336 -0.0017 0.0002 179.8321 0.0662 -179.902 -179.6383 0.3936 179.9439 -0.2413 -0.3799 179.435 -0.0266 179.1277 -179.8625 -0.7081 -179.3097 -0.0932 0.6575 179.874 179.2141 0.0858 0.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062616 0.000000 10.510453 5.519202 0.000000 8.193818 3.956127 5.082832 0.000000 11.701507 6.849839 2.326487 5.794196 0.000000 6.393118 2.687735 5.972789 2.263768 7.257383 0.000000 2.740631 2.332863 7.779171 5.828972 9.044727 4.132690 0.000000 4.128976 1.462999 6.435566 5.389241 7.744435 4.015702 1.529713 0.000000 6.387257 1.376967 4.148185 3.628197 5.551892 3.034707 3.648974 2.443188 0.000000 1.816587 3.714407 8.942461 7.326092 10.175359 5.644335 1.520096 2.509209 4.917846 0.000000 7.342903 2.343989 3.654547 2.389220 4.973479 2.469949 4.650614 3.699466 1.414877 6.055781 0.000000 6.999354 2.456220 3.693017 4.803835 5.155522 4.410927 4.346897 2.870795 1.402583 5.329700 2.459892 0.000000 8.680917 3.629732 2.370042 2.863885 3.752201 3.646463 5.961546 4.857894 2.417916 7.306957 1.397181 2.819534 0.000000 9.127625 4.138980 1.387205 4.242868 3.126832 4.834548 6.396156 5.066841 2.765321 7.575249 2.419438 2.410890 1.403936 0.000000 8.394398 3.705846 2.435255 5.053781 3.998754 5.158475 5.730272 4.265851 2.415949 6.721277 2.829506 1.396055 2.450289 1.400346 0.000000 7.263188 2.824988 4.834571 1.221819 5.923657 1.392985 4.785148 4.282101 2.575631 6.291462 1.496706 3.856657 2.467778 3.766757 4.324384 0.000000 11.276559 6.417069 1.443682 6.040026 1.409411 7.114596 8.593015 7.192538 5.056510 9.655787 4.706211 4.402197 3.488094 2.425501 3.076086 5.897922 0.000000 1.804434 5.562340 10.931916 8.590656 12.395781 6.512987 3.439016 4.781727 6.873012 2.841510 7.750279 7.533718 9.085711 9.580476 8.901349 7.596549 11.864862 0.000000 10.897702 6.258179 3.071895 5.224144 1.442790 6.754767 8.335936 7.126802 5.094784 9.446467 4.566990 4.855751 3.622961 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4.590756 7.278888 8.321612 8.618845 7.555290 6.096928 7.781475 1.788394 0.000000 14.383853 9.325208 3.872254 7.948145 2.062008 9.544571 11.586595 10.156916 7.932841 12.627024 7.322299 7.358762 5.965659 5.181618 6.017815 8.225692 3.318884 14.799341 1.099821 11.707837 11.901020 10.156717 9.903930 12.693372 12.523043 8.087843 5.731292 5.851598 3.642904 4.080216 14.709311 14.267818 15.870678 9.900906 10.219594 0.000000 12.976705 7.815306 2.621828 6.169086 2.130181 7.808707 10.142414 8.782422 6.450289 11.290115 5.688515 6.100311 4.341734 3.808326 4.875301 6.483536 2.755635 13.361527 1.103471 10.197696 10.410960 8.883467 8.603505 11.436281 11.248893 6.962591 4.013995 5.011478 3.105249 3.744265 13.350585 12.769601 14.411126 8.221836 8.448574 1.808287 0.000000 13.039943 8.158096 3.296202 7.340651 2.137019 8.631369 10.310918 8.887675 6.819925 11.286917 6.390616 6.180133 5.177451 4.305506 4.927845 7.410739 2.681978 13.623963 1.109936 10.373725 10.748311 8.980349 8.500763 11.421493 11.081206 6.834232 5.179508 4.750480 2.455321 3.662075 13.576939 13.158708 14.692143 8.870951 9.372365 1.808435 1.809899 0.000000 0.6699187 0.1024470 0.0909525 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= 219 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 9790 LenP2D= 30407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.92468961640 -1258.90007251484 0.024617101556 -1259.12497684269 -0.224904327843 -1259.12570085123 -0.000724008545 -1259.26395788497 -0.138257033743 -1259.27832407694 -0.014366191967 -1259.27918649985 -0.000862422911 -1259.27940144312 -0.000214943266 -1259.27941981268 -0.000018369562 -1259.27942212637 -0.000002313690 -1259.27950019957 -0.000078073198 -1259.27950055089 -0.000000351317 -1259.27950047033 0.000000080557 -1259.27950063117 -0.000000160843 -1259.27950063657 -0.000000005393 -1259.27950063740 -0.000000000834 -1259.27950063746 -0.000000000064 -1259.27950063743 0.000000000032 -1259.27950064 18 1.255243974216e+03 -6.008084643513e+03 1.968749218975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74663444e+00 -2.18381369e+00 2.28316962e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021056689 0.001681104 -0.035876938 -0.012384723 -0.000861863 -0.001218713 0.001544604 -0.001044034 0.015908582 0.044815786 0.046424050 -0.026031388 0.020893338 -0.002955189 -0.003241832 0.000181862 -0.005763892 0.000345095 0.007111974 -0.000957784 -0.001182683 -0.000855903 0.015229380 0.001505049 0.005261523 0.004986034 0.002174505 0.010584994 -0.010134009 0.001283236 0.002842338 0.000424710 0.001665376 -0.005178442 -0.003062489 -0.002301682 0.003058853 0.001755555 0.000550852 -0.002900359 0.005730838 0.003608448 0.003456845 -0.003240212 -0.000729848 -0.047110291 -0.027642574 0.024280854 0.021587160 0.010935978 0.017498784 -0.007542289 0.005471645 0.021726671 0.005887277 0.011585195 -0.002177809 -0.000001670 -0.006194180 0.001640097 0.000496666 -0.003662111 0.000604840 -0.002743919 -0.005375562 0.001171550 -0.001963934 -0.004428596 -0.002324380 -0.001040312 0.000032138 0.001317121 -0.000720573 0.002733847 0.001962286 -0.003397029 -0.003901269 -0.000695199 -0.001731229 -0.001830985 -0.000537727 0.001700789 -0.003826701 0.001649563 -0.002747736 -0.008507734 -0.003351006 -0.003860708 -0.009780458 -0.005490772 -0.000787365 -0.005130950 0.002791062 0.003037098 0.004035806 0.003423921 -0.000826269 0.000581709 -0.001532239 -0.001802303 -0.010754830 0.001546849 0.002164364 0.011619401 -0.001849889 -0.004368178 0.001092808 -0.007100897 -0.006723878 0.002471089 -0.003834587 -0.004881673 -0.007735866 -0.007177151 0.047110291 0.011243486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.30621034226 -1259.30623050871 -0.000020166447 -1259.30623034968 0.000000159025 -1259.30623064408 -0.000000294399 -1259.30623065332 -0.000000009236 -1259.30623066273 -0.000000009412 -1259.30623066328 -0.000000000550 -1259.30623066332 -0.000000000037 -1259.30623066331 0.000000000002 -1259.30623066 9 1.254133811762e+03 -5.899270759078e+03 1.915005692610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97778 1.00860 1.07587 0.85776 1.79232 1.80969 1.79283 0.21245 0.20966 0.21214 0.61396 0.83786 0.62368 0.46828 0.89285 0.46787 1.13228 0.85944 0.93509 0.91450 0.99661 1.12889 1.31557 0.22511 0.35877 0.47679 1.13235 0.85932 0.94524 0.90648 1.00599 1.11971 1.30147 0.23143 0.30187 0.46830 1.13251 0.85921 0.97105 0.85894 1.19360 1.14255 1.04254 0.37902 0.31860 0.39052 1.13239 0.85937 0.95004 0.88644 1.01728 1.22258 1.17806 0.23136 0.39582 0.37234 1.15914 0.83123 0.82673 0.74135 0.96992 1.01169 1.15893 0.18626 0.22947 0.53249 1.17427 0.81417 0.72437 0.61234 0.83971 0.88635 0.94240 0.03941 0.12887 0.20091 1.17442 0.81413 0.74556 0.62367 0.83528 0.78020 0.96277 0.05589 0.08427 0.18063 1.17442 0.81389 0.76791 0.32867 0.74618 0.95472 0.83530 -0.03570 -0.08496 0.19324 1.17434 0.81424 0.71312 0.79505 0.79603 0.89139 0.94682 0.12191 0.17598 0.26603 1.17433 0.81389 0.74895 0.49194 0.91801 0.88599 0.80856 -0.10837 -0.08590 0.23874 1.17430 0.81409 0.74529 0.53712 0.92082 0.91598 0.80552 0.05147 0.09191 0.28007 1.17434 0.81395 0.74917 0.60689 0.92583 0.94258 0.75765 0.15700 0.15516 0.21571 1.17441 0.81402 0.77176 0.31105 0.76291 0.95914 0.82355 -0.04012 -0.13615 0.19987 1.17432 0.81407 0.74537 0.54829 0.91034 0.92443 0.79708 0.05853 0.12757 0.27439 1.17455 0.81402 0.79069 0.23320 0.84702 0.89454 0.73815 0.06728 0.12076 0.17017 1.17452 0.81415 0.76392 0.59699 0.73296 0.79195 0.99385 0.05779 0.09048 0.18293 1.17428 0.81441 0.72216 0.81304 0.94449 0.93985 0.80745 0.23570 0.23954 0.14699 1.17437 0.81434 0.74917 0.67407 0.94358 0.87992 0.80569 0.19907 0.15367 0.11692 0.50930 0.25440 0.51185 0.26025 0.51373 0.27855 0.51372 0.27590 0.50919 0.24667 0.50960 0.23114 0.51704 0.23751 0.50227 0.19153 0.51593 0.24243 0.51389 0.29913 0.51595 0.24841 0.50727 0.23861 0.50901 0.23487 0.50576 0.23553 0.47568 0.14416 0.49026 0.18719 0.51371 0.24919 0.51057 0.23820 0.51243 0.28789 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.177999 -0.343058 -0.272155 -0.288555 -0.245672 -0.647188 -0.362807 -0.256818 0.306329 -0.694907 0.113865 -0.336571 -0.498280 0.359555 -0.374395 0.149615 -0.199556 -0.837888 -0.510806 0.236299 0.227897 0.207723 0.210380 0.244138 0.259266 0.245443 0.306201 0.241640 0.186985 0.235637 0.254117 0.256122 0.258710 0.380162 0.322547 0.237109 0.251229 0.199684 0.00000 -1.27264984e+00 -2.00580582e+00 -4.54100123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2348 -5.0982 -1.1542 6.1472 -121.2710 -127.5603 -122.1713 -10.0811 -23.1035 -2.6065 2.3965 -3.8928 1.4962 -10.0811 -23.1035 -2.6065 171.7056 -38.7989 -64.6314 6.2034 53.5557 -12.3555 30.3208 -2.7354 -28.4263 4.3035 -12793.9237 -1995.3843 -367.0881 -305.8036 -1019.2734 -471.6080 -143.5898 39.2859 -97.9184 -2487.3523 -2105.9760 -373.8745 -49.1024 -13.8742 -79.5879 0 -1259.3062307 4.259E-9 1.303E-5 1.78177,-2.894186,1.112416,-7.4950846,-17.1768716,-1.9378762 C01[X(C13H19N1O4S1)] -1.2726498 -2.0058058 -0.4541001 @ 0.000014022 -0.000001094 0.000011358 0.000005495 -0.000018610 -0.000000123 0.000029105 0.000003197 0.000012276 -0.000013184 -0.000017271 -0.000002759 -0.000034849 -0.000001039 0.000013336 -0.000002286 0.000017215 -0.000011427 -0.000010323 -0.000000217 0.000005162 -0.000012742 -0.000013115 -0.000006122 0.000013465 0.000038285 0.000012326 0.000006054 0.000003538 0.000007750 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-0.000003114 -0.000001891 -0.000004637 0.000000241 0.000005160 266.2083999999998 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000206571 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16002.inp" -scrdir="/scratch/" chk=000206571-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 000206571 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000035 0.112415 0.027685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.566935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.8250405127 236 544 236 76 76 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 38 38 38 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 0 266.2083999999998 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285826 0.000000 10.784456 5.650577 0.000000 9.024132 4.265591 4.928937 0.000000 12.824263 7.856446 2.352557 7.125108 0.000000 6.780339 2.674788 6.102250 2.317841 8.434049 0.000000 2.872865 2.416618 7.949004 6.378051 10.053296 4.295004 0.000000 4.257746 1.473248 6.535807 5.738567 8.574350 4.037941 1.533907 0.000000 6.623093 1.416150 4.236205 3.764742 6.446024 3.003944 3.755296 2.485905 0.000000 1.890745 3.803004 9.052733 7.900652 11.020414 5.834957 1.540346 2.539911 5.011192 0.000000 7.700826 2.438888 3.704703 2.431073 6.038155 2.475929 4.845398 3.786856 1.431699 6.235247 0.000000 7.122774 2.475749 3.762923 4.891871 5.704932 4.412044 4.382741 2.877440 1.411921 5.329668 2.462454 0.000000 9.006011 3.721063 2.386162 2.778487 4.720804 3.718990 6.134289 4.925830 2.439963 7.445585 1.410382 2.805961 0.000000 9.387010 4.250916 1.404333 4.189005 3.651670 4.935719 6.546283 5.145286 2.835193 7.671973 2.466731 2.443749 1.411702 0.000000 8.531594 3.764955 2.498196 5.072209 4.302145 5.215821 5.792863 4.290281 2.457298 6.724389 2.852952 1.412914 2.442128 1.416034 0.000000 7.822783 2.996770 4.849563 1.272283 7.165015 1.379094 5.127029 4.469996 2.635455 6.641428 1.519177 3.901488 2.474104 3.804845 4.366736 0.000000 11.436785 6.552105 1.482825 6.379783 1.416461 7.390879 8.689427 7.195211 5.156330 9.621042 4.931602 4.319285 3.737667 2.470359 2.909244 6.206633 0.000000 1.883687 5.591264 11.029497 8.995705 13.150260 6.778882 3.433871 4.772298 6.913501 2.883598 7.866642 7.518081 9.179728 9.650571 8.895483 7.858889 11.779583 0.000000 13.289954 8.244953 2.896117 7.066470 1.474543 8.545371 10.495797 9.069430 6.858250 11.538275 6.289385 6.287989 4.960433 4.141887 4.968802 7.251082 2.422145 13.726643 0.000000 3.038644 2.648103 8.190439 6.211373 10.319495 4.053675 1.105189 2.168859 4.002381 2.174476 4.924224 4.789613 6.255728 6.794918 6.164415 5.007109 8.995657 3.878118 10.612103 0.000000 3.070743 2.623705 8.149445 6.171197 10.337203 4.028145 1.106090 2.160821 3.972550 2.184902 4.886493 4.765347 6.216161 6.759182 6.135544 4.970235 8.998004 2.992352 10.826736 1.782181 0.000000 4.589028 2.118055 6.472109 6.183805 8.428234 4.659998 2.193846 1.109740 2.765457 2.807326 4.106595 2.813790 5.094097 5.131486 4.150826 4.948999 7.028865 4.838784 9.094181 3.100866 2.526789 0.000000 4.582273 2.118347 6.499316 6.192220 8.385200 4.652750 2.192506 1.109591 2.777354 2.815830 4.119867 2.831605 5.112484 5.152777 4.172192 4.954407 7.005370 5.448843 8.811097 2.523658 3.094028 1.805615 0.000000 2.463502 4.146931 9.074565 8.293050 10.973168 6.334219 2.203975 2.808400 5.214886 1.105731 6.497979 5.353037 7.625035 7.728730 6.697096 7.033739 9.561565 2.931995 11.623304 3.107297 2.562176 2.621055 3.181559 0.000000 2.412965 4.159951 9.120641 8.309313 10.970467 6.332722 2.197685 2.824053 5.240658 1.104695 6.523220 5.388715 7.657945 7.768324 6.738478 7.047693 9.574496 3.820934 11.434035 2.526896 3.109940 3.197241 2.648264 1.789630 0.000000 6.589705 2.737768 4.649139 5.883213 6.371803 5.107649 4.058329 2.534869 2.183555 4.724236 3.459544 1.093342 3.899138 3.424931 2.158421 4.810275 4.958018 7.088532 7.030366 4.593223 4.577807 2.288293 2.305312 4.645914 4.683390 0.000000 9.847751 4.584936 2.599791 2.360018 4.769445 3.968487 6.994122 5.887488 3.422739 8.371210 2.148799 3.900253 1.094433 2.181776 3.439505 2.595911 4.069864 9.954238 4.821111 7.038129 6.995385 6.096460 6.114975 8.588177 8.620288 4.993495 0.000000 9.045096 4.636717 2.799809 6.141684 4.023665 6.288208 6.437925 4.904960 3.436638 7.182525 3.946738 2.163602 3.446372 2.198216 1.094155 5.460799 2.619572 9.463345 4.860735 6.879590 6.850586 4.629661 4.657160 7.054498 7.103411 2.458562 4.363615 0.000000 11.085819 6.377587 2.113141 6.629331 2.111469 7.429489 8.402999 6.901794 5.038790 9.258619 4.996723 4.093439 3.961033 2.668998 2.767560 6.333452 1.116095 11.600352 2.678932 8.650568 8.841440 6.820296 6.548814 9.257588 9.092194 4.613105 4.437831 2.343553 0.000000 11.371849 6.670530 2.133505 6.873229 2.024249 7.725882 8.692288 7.182303 5.318240 9.530157 5.263953 4.344618 4.182842 2.856067 2.974555 6.605604 1.105080 11.616412 3.343763 9.127767 8.955888 6.847672 7.056229 9.344299 9.527578 4.847296 4.624671 2.458873 1.837336 0.000000 2.488460 5.744732 10.922951 9.297289 12.967995 7.184548 3.711396 4.811729 6.959347 3.003634 7.991032 7.403617 9.227793 9.574785 8.738575 8.140756 11.587852 1.102253 13.651830 4.403825 3.277633 4.627051 5.505699 2.632531 3.947112 6.891614 10.050330 9.216667 11.441809 11.324838 0.000000 2.502614 5.031020 10.468908 8.102982 12.663432 5.895334 3.152567 4.476673 6.358912 3.131009 7.168895 7.123028 8.505819 9.098608 8.477991 7.018764 11.326376 1.101040 13.203879 3.539835 2.424857 4.611526 5.295792 3.291147 4.164681 6.844942 9.207330 9.143035 11.213355 11.204253 1.810652 0.000000 2.431926 6.620094 12.098956 9.859239 14.237123 7.614445 4.449158 5.840773 7.964294 3.846536 8.868990 8.606670 10.202735 10.718587 9.986806 8.762508 12.870599 1.101137 14.796908 4.753997 4.006576 5.938854 6.484064 3.931739 4.677255 8.182795 10.943503 10.562875 12.690751 12.713016 1.797635 1.796671 0.000000 5.799021 1.870876 6.332822 3.231836 8.657415 1.023506 3.271683 3.104778 2.626580 4.811663 2.632290 4.009493 4.021573 5.044334 5.039446 2.090679 7.502299 5.874799 8.860925 3.070442 3.054655 3.792117 3.777107 5.329574 5.321926 4.524131 4.508191 6.056261 7.451367 7.757916 6.271228 5.054319 6.751387 0.000000 7.145707 3.612738 6.907559 2.527549 9.221218 1.018886 4.916667 4.892976 4.022663 6.433214 3.400404 5.429920 4.527455 5.821231 6.198522 2.058823 8.249744 7.050436 9.255749 4.562713 4.542267 5.540251 5.529097 6.987471 6.978425 6.119480 4.590756 7.278888 8.321612 8.618845 7.555290 6.096928 7.781476 1.788394 0.000000 14.383853 9.325208 3.872255 7.948146 2.062007 9.544571 11.586595 10.156916 7.932842 12.627024 7.322299 7.358762 5.965659 5.181619 6.017816 8.225693 3.318884 14.799342 1.099821 11.707838 11.901021 10.156718 9.903930 12.693373 12.523043 8.087843 5.731292 5.851598 3.642905 4.080216 14.709311 14.267819 15.870679 9.900906 10.219594 0.000000 12.976705 7.815306 2.621829 6.169087 2.130180 7.808707 10.142415 8.782422 6.450290 11.290116 5.688515 6.100311 4.341735 3.808326 4.875302 6.483537 2.755635 13.361528 1.103471 10.197697 10.410961 8.883467 8.603505 11.436282 11.248893 6.962592 4.013995 5.011479 3.105249 3.744265 13.350585 12.769601 14.411127 8.221836 8.448574 1.808286 0.000000 13.039943 8.158097 3.296203 7.340651 2.137018 8.631369 10.310918 8.887675 6.819925 11.286917 6.390616 6.180134 5.177451 4.305506 4.927846 7.410740 2.681977 13.623963 1.109937 10.373725 10.748312 8.980349 8.500764 11.421493 11.081207 6.834233 5.179509 4.750481 2.455322 3.662075 13.576939 13.158708 14.692144 8.870951 9.372365 1.808435 1.809899 0.000000 C13H19NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:19,18,7,15,12,8,10,13,17,14,11,9,16,6,4,5,2,3,1/CRV:4.3,5.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:38SOOO1ONCCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2;s1s7;s9;s9;s11;s3s13;s12s14;s4s6s11;s3s5;s1;s5;s7;s7;s8;s8;s10;s10;s12;s13;s15;s17;s17;s18;s18;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6699187 0.1024470 0.0909525 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= 12246 NPrTT= 61181 LenC2= 9790 LenP2D= 30407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.95964341839 -1258.88255076301 0.077092655376 -1259.12562097298 -0.243070209970 -1259.19887221363 -0.073251240644 -1259.30179116971 -0.102918956084 -1259.30544685438 -0.003655684666 -1259.30608511447 -0.000638260093 -1259.30624824993 -0.000163135459 -1259.30626265285 -0.000014402920 -1259.30621835626 0.000044296588 -1259.30621851676 -0.000000160506 -1259.30621865846 -0.000000141691 -1259.30621873934 -0.000000080884 -1259.30621876370 -0.000000024360 -1259.30621876476 -0.000000001065 -1259.30621876477 -0.000000000005 -1259.30621876478 -0.000000000012 -1259.30621876 17 1.254133777972e+03 -5.899270659014e+03 1.915005621764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729798. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.18D+02 1.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.02D+02 2.77D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.52D-01 7.06D-02. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.43D-04 1.45D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.72D-08 1.50D-05. 10 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.03D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 7.29D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.038 -12.967 180.210 0.350 1.412 112.242 426.841 -5.889 343.287 15.994 4.033 185.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2514.200S 2017-11-14T17:19:16.000+01:00 -88.08452 -18.81314 -18.79210 -18.78301 -18.71892 -14.00413 -10.00601 -9.99743 -9.97931 -9.97705 -9.97014 -9.94279 -9.94069 -9.92685 -9.92633 -9.92329 -9.92295 -9.92244 -9.90789 -7.68510 -5.70876 -5.70395 -5.69352 -0.98887 -0.98540 -0.93902 -0.93150 -0.81331 -0.78824 -0.75674 -0.71498 -0.69988 -0.68713 -0.66008 -0.64036 -0.60154 -0.58933 -0.57462 -0.54525 -0.54298 -0.52505 -0.50085 -0.48331 -0.47569 -0.46215 -0.45923 -0.45299 -0.43901 -0.41187 -0.41005 -0.40672 -0.39537 -0.39022 -0.38881 -0.37779 -0.37490 -0.37063 -0.36380 -0.35563 -0.35208 -0.34157 -0.33592 -0.33328 -0.32105 -0.31118 -0.30281 -0.29218 -0.28148 -0.28033 -0.25907 -0.23660 -0.23094 -0.21388 -0.19673 -0.19495 -0.19009 -0.07033 -0.03210 -0.00717 0.00555 0.02158 0.04111 0.04505 0.05233 0.06166 0.07711 0.08456 0.09046 0.09434 0.10176 0.10954 0.11505 0.12181 0.12948 0.13780 0.13891 0.14536 0.15111 0.15455 0.15936 0.16635 0.17196 0.17570 0.17969 0.18047 0.18391 0.19379 0.19637 0.20456 0.20710 0.21350 0.23402 0.24246 0.24524 0.24566 0.25076 0.25775 0.26359 0.27181 0.27506 0.28089 0.28618 0.28840 0.29452 0.30599 0.31012 0.31438 0.32260 0.32498 0.33418 0.34515 0.34936 0.36282 0.36853 0.37348 0.38278 0.38803 0.39628 0.40635 0.41280 0.41623 0.42246 0.42482 0.44200 0.44884 0.45309 0.45780 0.47227 0.49222 0.49792 0.52808 0.54188 0.54697 0.55309 0.57980 0.59521 0.60942 0.61847 0.63263 0.63718 0.66217 0.67753 0.69904 0.71279 0.74671 0.75709 0.78114 0.80177 0.81061 0.81427 0.82634 0.83931 0.85015 0.86029 0.86987 0.88276 0.89859 0.90996 0.92928 0.95219 0.95795 0.97111 0.97747 0.99869 1.00813 1.01574 1.02645 1.03607 1.04995 1.05621 1.06543 1.07450 1.07702 1.09508 1.09756 1.10952 1.12106 1.14433 1.17841 1.18551 1.20064 1.20809 1.24511 1.26357 1.30070 1.33019 1.37650 1.39814 1.47050 1.66812 1.70630 1.75561 1.83395 5.13558 5.14668 5.19561 7.38901 22.25789 22.45354 22.46960 22.50105 22.52430 22.52787 22.56526 22.57624 22.58568 22.64141 22.67894 22.71447 22.78098 31.48403 41.51132 41.53496 41.57392 41.57541 191.62688 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 S O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.177958 -0.343056 -0.272122 -0.288539 -0.245650 -0.647075 -0.362610 -0.256863 0.306292 -0.694795 0.113934 -0.336668 -0.498247 0.359483 -0.374379 0.149530 -0.199676 -0.837926 -0.510778 0.236254 0.227862 0.207733 0.210398 0.244090 0.259218 0.245464 0.306167 0.241664 0.187015 0.235672 0.254129 0.256143 0.258717 0.380119 0.322538 0.237102 0.251219 0.199684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N C C C C C C C C C C C C C 0.177958 -0.343056 -0.272122 -0.288539 -0.245650 0.055582 0.101506 0.161267 0.306292 -0.191487 0.113934 -0.091204 -0.192080 0.359483 -0.132715 0.149530 0.223012 -0.068937 0.177228 0.00000 -1.35549121e+00 -1.99243904e+00 -2.05319756e-01 2.73038268e+02 -1.29669195e+01 1.80210219e+02 3.50236847e-01 1.41243752e+00 1.12241848e+02 -8.5893 -0.0009 0.0005 0.0006 1.7560 4.1468 15.7359 22.4718 31.2443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7250 21.8735 31.2425 40.8455 52.1857 63.3129 76.2122 92.9394 105.1601 127.5448 132.5601 140.0604 149.8088 158.8773 178.8920 191.2486 202.8380 245.4678 255.4032 310.1893 348.2392 363.5996 375.5468 406.7097 419.3248 430.2205 459.8098 533.7399 567.2398 585.5138 611.7866 616.1644 649.7378 685.5663 700.0395 701.3621 716.1903 750.1230 764.8855 766.4723 792.8998 851.3328 857.5522 877.4654 904.8441 941.0803 950.2275 962.1016 974.3276 981.8906 1048.3644 1063.5152 1065.0220 1071.6822 1075.6710 1101.0828 1105.3529 1124.3425 1154.3329 1162.5298 1165.9999 1192.5702 1229.4155 1236.5985 1247.8682 1265.0173 1265.8441 1286.9191 1314.2369 1335.9773 1346.2791 1372.0378 1375.8463 1393.4250 1423.4591 1432.1838 1438.8944 1450.7245 1453.2738 1462.4723 1463.3964 1469.3369 1476.0261 1479.1974 1491.1406 1569.0035 1578.0952 1611.5366 1635.5285 2897.5633 2954.2967 2957.8043 3000.3749 3002.7854 3008.5573 3014.2095 3047.1533 3060.9587 3069.1716 3086.9496 3116.3984 3130.0248 3130.3676 3150.6068 3165.3429 3172.4097 3451.1601 3645.7791 4.4363 3.3566 4.8926 6.1988 3.2811 4.3678 3.6672 2.0992 3.9253 2.9672 2.0224 1.2874 2.1015 2.0261 3.9566 5.4593 4.3857 5.8727 2.9915 3.9127 4.4214 5.3120 3.8384 5.5853 5.7070 3.2219 3.9616 2.3404 4.4766 5.0966 1.5810 4.7608 5.7208 1.8252 3.1266 2.1309 6.3244 1.1459 4.2731 6.2299 1.6120 1.2296 6.6904 5.4267 1.3998 5.6844 1.4170 1.1779 1.2479 6.9560 4.0906 1.6571 2.5210 2.2470 1.6855 2.0225 1.6258 1.9836 1.4961 1.7130 1.1881 1.7301 5.7906 1.2042 1.1813 1.4289 1.3006 1.0878 1.3124 3.3065 1.1389 1.4663 1.3518 3.5945 2.4797 1.4309 1.0805 1.0583 1.0534 1.0965 1.1202 1.4671 1.2678 1.0886 1.2114 3.1348 2.3218 2.9492 7.0383 1.0642 1.0550 1.0385 1.0558 1.0340 1.0602 1.1036 1.0982 1.1034 1.0946 1.1063 1.1056 1.1023 1.1027 1.0874 1.0914 1.0953 1.0497 1.1010 0.0006 0.0009 0.0028 0.0061 0.0053 0.0103 0.0125 0.0107 0.0256 0.0284 0.0209 0.0149 0.0278 0.0301 0.0746 0.1176 0.1063 0.2085 0.1150 0.2218 0.3159 0.4138 0.3190 0.5443 0.5912 0.3514 0.4935 0.3928 0.8487 1.0295 0.3486 1.0649 1.4229 0.5054 0.9028 0.6176 1.9113 0.3799 1.4729 2.1564 0.5971 0.5251 2.8989 2.4618 0.6753 2.9661 0.7538 0.6424 0.6980 3.9512 2.6489 1.1043 1.6848 1.5205 1.1491 1.4447 1.1704 1.4774 1.1746 1.3640 0.9517 1.4497 5.1567 1.0849 1.0838 1.3473 1.2279 1.0615 1.3355 3.4771 1.2162 1.6264 1.5076 4.1120 2.9603 1.7292 1.3180 1.3123 1.3108 1.3817 1.4134 1.8662 1.6274 1.4034 1.5871 4.5469 3.4067 4.5127 11.0926 5.2645 5.4252 5.3531 5.5997 5.4932 5.6542 5.9074 6.0081 6.0910 6.0753 6.2110 6.3263 6.3625 6.3666 6.3595 6.4427 6.4945 7.3660 8.6218 1.0631 2.1712 1.2177 1.0842 4.1364 2.0376 6.0353 0.2699 0.1826 6.3411 0.5750 0.6334 0.3693 1.5399 0.0248 1.3016 6.5346 10.0184 2.3922 17.0260 11.7128 5.0412 1.5955 3.9161 1.4567 8.6044 1.7661 2.1517 12.0640 12.7798 159.9305 15.7989 2.2316 81.7641 6.3261 7.4391 6.4224 8.7807 8.6502 27.1302 53.9248 1.8353 166.8037 17.4652 1.7472 324.2153 23.6822 5.3998 24.3531 87.0822 3.5926 40.9074 22.5415 1.6772 10.9224 38.8984 57.4512 155.8609 136.3215 27.6289 2.6740 147.5341 14.3231 5.5463 0.8521 62.2454 41.1432 0.3006 10.5380 161.9303 1.1194 50.4503 41.3859 14.3409 100.2012 18.0449 3.1754 21.8244 10.5041 39.5944 6.4150 125.0012 91.6690 6.2484 9.4746 100.1668 135.3188 176.4815 83.2181 62.6108 34.5165 60.2068 8.8903 21.6366 41.1612 26.2147 35.6601 2.9874 36.3711 38.9219 23.1035 12.9680 29.8174 20.2232 6.2137 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