Gaussian 09 GINC-KIMIK2081 CBGUSER 000254366 EM64L-G09RevD.01 14-Feb-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 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24686.inp" -scrdir="/scratch/" chk=000254366.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254366 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 4 29 5 8 24 5 9 5 6 7 10 12 11 13 9 14 15 16 25 17 26 18 27 19 28 20 30 21 31 22 32 23 33 22 34 23 35 21 36 37 38 39 1.4556 0.9834 1.4174 1.4037 1.0065 1.3465 1.4088 1.5195 1.5212 1.5236 1.4079 1.3972 1.4025 1.3999 1.4408 1.4074 1.4096 1.394 1.0919 1.3966 1.0929 1.401 1.095 1.3982 1.0918 1.3837 1.085 1.383 1.0883 1.4007 1.0885 1.3995 1.0888 1.3957 1.0892 1.398 1.0883 1.4219 1.0899 1.0892 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 8 5 1 1 1 5 5 6 2 2 3 4 4 10 4 4 11 2 2 9 3 3 8 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 21 15 15 20 16 16 18 17 17 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 8 24 24 9 5 6 7 6 7 7 3 4 4 10 12 12 11 13 13 9 14 14 8 15 15 16 25 25 17 26 26 18 27 27 19 28 28 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 21 36 36 20 37 37 18 38 38 19 39 39 110.2047 106.6801 125.556 127.7094 106.007 104.3993 108.5681 106.156 116.9512 109.3425 110.7161 112.0526 119.3317 128.5478 116.7508 123.7446 119.4867 119.1657 120.5867 120.2435 105.7118 132.6183 121.6693 109.548 130.5361 119.9159 120.3732 119.5092 120.1143 119.696 120.0381 120.2651 119.9619 121.1573 118.8793 119.7604 119.7773 120.4622 116.897 121.0614 122.0415 117.7745 119.8315 122.394 119.9718 120.0149 120.012 120.1765 119.7852 120.0382 120.4301 119.4541 120.1156 120.1337 119.8057 120.0606 121.9268 119.7552 118.318 121.8165 119.873 118.3106 119.7644 120.0097 120.2251 119.9898 119.9646 120.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 8 8 24 24 5 5 24 24 9 9 5 5 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 14 14 2 2 9 9 3 3 8 8 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 5 5 5 5 8 8 8 8 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 21 21 21 21 5 6 7 3 4 3 4 9 14 9 14 2 4 8 15 2 3 2 3 2 3 10 12 10 12 10 12 11 13 11 13 11 13 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 3 15 3 15 20 30 20 30 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 21 36 21 36 20 37 20 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 15 37 15 37 -87.9721 37.4693 156.5354 -0.0401 -177.2959 177.4427 0.1868 -0.1003 -179.8203 -177.5117 2.7683 0.1654 177.1062 -0.2273 179.7844 -18.7829 164.4697 -138.7404 44.5122 94.4573 -82.2901 43.3754 -138.1738 161.0917 -20.4574 -72.7836 105.6673 173.4244 -7.3116 61.3332 -119.4028 -68.9301 110.3339 179.7521 0.4127 1.2319 -178.1075 -179.5614 -0.0062 -1.1506 178.4046 179.265 -1.0725 -0.0015 179.6609 -179.3039 0.7993 -0.0478 -179.9446 0.2039 -179.8063 179.9618 -0.0484 179.7389 -0.3878 0.0556 179.9289 -179.9917 0.0698 0.021 -179.9175 -0.5016 179.9106 178.8338 -0.754 0.0182 179.9458 -179.6435 0.2841 0.3493 -179.8114 -179.2161 0.6233 0.0807 -179.9353 179.9768 -0.0392 -0.0383 179.911 -179.9103 0.0391 -0.0042 -179.9581 179.9327 -0.0213 -0.3093 -179.9885 179.2785 -0.4008 0.0145 179.9815 -179.9129 0.0542 0.3874 -179.9341 -179.451 0.2276 -0.0642 179.9688 179.9518 -0.0152 0.0135 179.9682 -179.9365 0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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= 14535 NPrTT= 75222 LenC2= 12823 LenP2D= 41004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00364 0.00672 0.00876 0.01326 0.01404 0.01425 0.01579 0.01709 0.01771 0.01786 0.01966 0.01991 0.02026 0.02043 0.02069 0.02077 0.02085 0.02094 0.02101 0.02106 0.02109 0.02110 0.02114 0.02117 0.02118 0.02119 0.02133 0.02137 0.02151 0.02158 0.02196 0.02202 0.04370 0.06168 0.09251 0.10042 0.14139 0.15649 0.15916 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16043 0.16148 0.17095 0.18086 0.20128 0.21985 0.22002 0.22007 0.22024 0.22055 0.22543 0.23365 0.23549 0.24034 0.24553 0.24828 0.26074 0.26999 0.29974 0.30141 0.31298 0.33953 0.34362 0.34515 0.34640 0.34721 0.34835 0.34900 0.34905 0.34950 0.34971 0.34977 0.34999 0.35004 0.35157 0.35632 0.35801 0.38172 0.39069 0.41342 0.41490 0.41631 0.41724 0.41837 0.42265 0.42507 0.43995 0.44975 0.45397 0.45573 0.45712 0.45787 0.45906 0.46215 0.46363 0.46963 0.47156 0.48557 0.50209 0.51916 0.55457 RFO step: Lambda=-1.60890358D-07. 1 2 3 0.00227308 0.00000326 0.00000000 0.00000167 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 R40 R41 R42 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 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 2.82623 1.87347 2.64005 2.64321 1.92731 2.54398 2.67416 2.88433 2.91826 2.92685 2.68762 2.67556 2.67836 2.67226 2.71951 2.66493 2.67056 2.66389 2.07048 2.66650 2.07079 2.67325 2.06662 2.67283 2.06604 2.66678 2.06918 2.66458 2.06785 2.67458 2.07084 2.67463 2.07078 2.66884 2.07088 2.67010 2.07135 2.69611 2.07042 2.07008 2.07088 2.07102 1.87213 1.88243 2.13894 2.26181 1.83379 1.84878 1.89228 1.86034 2.01718 1.90293 1.93414 1.96070 2.07110 2.24632 2.04038 2.16247 2.08033 2.08041 2.11310 2.08926 1.82660 2.32135 2.13521 1.92125 2.26700 2.09493 2.10485 2.08404 2.09417 2.09558 2.08703 2.10051 2.09415 2.08234 2.10648 2.09496 2.07878 2.10941 2.03734 2.13240 2.11344 2.05766 2.10115 2.12438 2.09539 2.09138 2.09638 2.10000 2.08795 2.09523 2.10597 2.08353 2.09368 2.10020 2.08787 2.09512 2.12205 2.08168 2.07946 2.11918 2.08659 2.07742 2.08554 2.09818 2.09943 2.08635 2.09794 2.09889 -1.62019 0.55494 2.63791 -0.00330 -3.04623 3.13704 0.09412 0.00080 -3.13400 -3.13942 0.00896 0.00427 3.03488 -0.00368 3.13578 -0.36711 2.89151 -2.46249 0.79612 1.62889 -1.39568 0.88673 -2.25357 2.95823 -0.18207 -1.14924 1.99365 2.97586 -0.19691 0.98739 -2.18539 -1.25176 1.85865 -3.12264 0.03611 0.01772 -3.10671 3.12455 -0.03880 -0.01572 3.10412 3.10390 -0.04999 -0.00694 3.12235 -3.10665 0.04327 0.00361 -3.12966 0.00177 -3.13794 3.13748 -0.00223 3.13827 -0.00789 0.00446 3.14148 -3.14057 0.00331 -0.00129 -3.14059 -0.00717 -3.14077 3.11716 -0.01643 0.00410 -3.13949 -3.12510 0.01450 0.00332 3.14083 -3.11621 0.02129 0.00260 -3.13870 3.13572 -0.00558 -0.00333 3.13690 -3.14040 -0.00017 0.00239 -3.13843 -3.14152 0.00084 -0.00541 -3.13906 3.12816 -0.00549 0.00210 3.14028 -3.13749 0.00069 0.00735 3.14100 -3.13013 0.00352 -0.00545 3.13956 3.13585 -0.00232 -0.00004 3.14078 -3.14028 0.00055 -0.00008 0.00002 -0.00006 0.00009 -0.00001 0.00008 0.00007 0.00002 -0.00005 0.00002 -0.00004 0.00000 -0.00003 -0.00004 0.00002 -0.00008 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00006 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00006 0.00004 0.00010 -0.00018 -0.00016 0.00031 0.00033 -0.00002 0.00002 -0.00012 -0.00008 -0.00004 -0.00001 0.00001 0.00003 0.00002 0.00007 -0.00001 0.00004 0.00016 0.00003 0.00011 -0.00003 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00008 -0.00008 0.00006 -0.00005 0.00001 -0.00010 -0.00003 0.00001 -0.00004 -0.00002 -0.00007 -0.00032 0.00005 -0.00024 0.00023 0.00000 0.00013 0.00017 0.00008 -0.00013 0.00008 -0.00003 -0.00001 -0.00002 -0.00012 0.00005 -0.00019 -0.00010 -0.00007 0.00000 -0.00011 -0.00001 -0.00011 -0.00001 0.00003 -0.00002 0.00013 -0.00006 0.00008 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 -0.00007 0.00000 -0.00012 -0.00001 -0.00019 -0.00001 -0.00001 -0.00003 -0.00003 0.00020 0.00002 -0.00015 0.00013 -0.00010 0.00025 -0.00012 0.00021 -0.00007 -0.00036 0.00013 0.00011 0.00010 -0.00023 -0.00030 0.00017 0.00012 -0.00014 0.00005 0.00011 -0.00006 0.00000 0.00005 0.00002 -0.00004 0.00002 -0.00005 -0.00011 0.00016 -0.00007 -0.00002 0.00008 -0.00011 -0.00011 0.00021 -0.00007 0.00001 0.00007 -0.00007 0.00025 -0.00018 -0.00007 0.00018 -0.00012 -0.00005 0.00004 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00003 -0.00012 0.00009 0.00003 -0.00010 0.00007 0.00008 -0.00002 -0.00006 0.00002 -0.00004 0.00001 -0.00109 -0.00110 -0.00090 0.00032 0.00055 -0.00048 -0.00025 -0.00023 0.00030 0.00065 0.00118 -0.00026 -0.00050 0.00011 -0.00013 -0.00022 0.00003 -0.00021 0.00004 -0.00002 0.00022 0.00252 0.00366 0.00271 0.00385 0.00227 0.00341 0.00136 0.00191 0.00114 0.00168 0.00141 0.00196 0.00088 0.00077 -0.00020 -0.00032 -0.00085 -0.00127 0.00031 -0.00010 0.00049 0.00027 -0.00004 -0.00026 -0.00058 -0.00089 -0.00004 -0.00035 0.00007 0.00029 -0.00038 -0.00017 -0.00038 -0.00040 0.00022 0.00020 0.00027 0.00019 0.00001 -0.00008 -0.00004 -0.00004 0.00007 0.00007 0.00009 0.00021 0.00032 0.00043 -0.00018 -0.00019 0.00025 0.00023 0.00006 0.00015 0.00038 0.00047 -0.00014 -0.00010 -0.00012 -0.00008 0.00008 0.00008 0.00016 0.00016 0.00018 0.00014 0.00018 0.00014 -0.00007 -0.00012 -0.00018 -0.00023 -0.00007 -0.00003 -0.00006 -0.00001 -0.00001 0.00004 -0.00009 -0.00005 -0.00001 -0.00001 -0.00005 -0.00005 2.82590 1.87352 2.63981 2.64344 1.92731 2.54411 2.67433 2.88442 2.91814 2.92693 2.68759 2.67556 2.67834 2.67214 2.71956 2.66474 2.67046 2.66382 2.07048 2.66639 2.07078 2.67314 2.06661 2.67287 2.06603 2.66691 2.06913 2.66466 2.06781 2.67455 2.07082 2.67465 2.07078 2.66876 2.07088 2.66998 2.07134 2.69592 2.07041 2.07008 2.07086 2.07099 1.87234 1.88246 2.13878 2.26194 1.83369 1.84903 1.89216 1.86055 2.01710 1.90257 1.93427 1.96081 2.07120 2.24609 2.04009 2.16264 2.08045 2.08027 2.11314 2.08937 1.82654 2.32136 2.13526 1.92127 2.26696 2.09495 2.10479 2.08393 2.09434 2.09551 2.08701 2.10060 2.09404 2.08224 2.10669 2.09489 2.07878 2.10948 2.03727 2.13266 2.11325 2.05759 2.10133 2.12426 2.09534 2.09142 2.09640 2.10001 2.08797 2.09521 2.10599 2.08351 2.09368 2.10020 2.08782 2.09517 2.12208 2.08156 2.07955 2.11921 2.08649 2.07749 2.08562 2.09817 2.09937 2.08637 2.09790 2.09891 -1.62128 0.55384 2.63702 -0.00298 -3.04568 3.13656 0.09386 0.00057 -3.13370 -3.13877 0.01014 0.00401 3.03438 -0.00357 3.13565 -0.36733 2.89153 -2.46270 0.79616 1.62887 -1.39546 0.88925 -2.24991 2.96094 -0.17822 -1.14697 1.99705 2.97723 -0.19500 0.98852 -2.18371 -1.25035 1.86060 -3.12176 0.03688 0.01752 -3.10703 3.12370 -0.04006 -0.01541 3.10402 3.10440 -0.04972 -0.00699 3.12209 -3.10723 0.04237 0.00357 -3.13001 0.00184 -3.13765 3.13710 -0.00239 3.13790 -0.00829 0.00468 -3.14150 -3.14030 0.00349 -0.00128 -3.14067 -0.00722 -3.14081 3.11723 -0.01637 0.00419 -3.13928 -3.12478 0.01493 0.00315 3.14063 -3.11596 0.02153 0.00266 -3.13856 3.13610 -0.00512 -0.00347 3.13680 -3.14052 -0.00025 0.00247 -3.13836 -3.14136 0.00100 -0.00522 -3.13893 3.12835 -0.00536 0.00203 3.14016 -3.13767 0.00046 0.00727 3.14097 -3.13019 0.00351 -0.00546 3.13960 3.13576 -0.00237 -0.00005 3.14077 -3.14033 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000021 0.009175 0.002273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.255657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 4 29 5 8 24 5 9 5 6 7 10 12 11 13 9 14 15 16 25 17 26 18 27 19 28 20 30 21 31 22 32 23 33 22 34 23 35 21 36 37 38 39 1.4956 0.9914 1.3971 1.3987 1.0199 1.3462 1.4151 1.5263 1.5443 1.5488 1.4222 1.4158 1.4173 1.4141 1.4391 1.4102 1.4132 1.4097 1.0956 1.4111 1.0958 1.4146 1.0936 1.4144 1.0933 1.4112 1.095 1.41 1.0943 1.4153 1.0958 1.4154 1.0958 1.4123 1.0959 1.413 1.0961 1.4267 1.0956 1.0954 1.0959 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 8 5 1 1 1 5 5 6 2 2 3 4 4 10 4 4 11 2 2 9 3 3 8 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 21 15 15 20 16 16 18 17 17 19 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 29 8 24 24 9 5 6 7 6 7 7 3 4 4 10 12 12 11 13 13 9 14 14 8 15 15 16 25 25 17 26 26 18 27 27 19 28 28 20 30 30 21 31 31 22 32 32 23 33 33 22 34 34 23 35 35 21 36 36 20 37 37 18 38 38 19 39 39 107.2654 107.8554 122.5522 129.5923 105.0684 105.9271 108.4194 106.5898 115.5756 109.0297 110.8179 112.3396 118.6655 128.7046 116.9052 123.9005 119.1942 119.1989 121.0716 119.7055 104.6565 133.0037 122.3386 110.0795 129.8896 120.0308 120.5988 119.4067 119.9872 120.0679 119.5779 120.3504 119.9859 119.3096 120.6926 120.0325 119.1052 120.8606 116.7307 122.1777 121.091 117.8951 120.387 121.7178 120.0572 119.8273 120.1139 120.3213 119.6307 120.0479 120.6629 119.3773 119.9593 120.3324 119.626 120.0416 121.5844 119.2714 119.1442 121.4198 119.5527 119.0274 119.4928 120.2171 120.2885 119.5389 120.2032 120.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 8 8 24 24 5 5 24 24 9 9 5 5 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 14 14 2 2 9 9 3 3 8 8 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 5 5 5 5 8 8 8 8 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 21 21 21 5 6 7 3 4 3 4 9 14 9 14 2 4 8 15 2 3 2 3 2 3 10 12 10 12 10 12 11 13 11 13 11 13 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 3 15 3 15 20 30 20 30 21 31 21 31 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 21 36 21 36 20 37 20 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 15 37 15 -92.8301 31.7957 151.1414 -0.1892 -174.536 179.7392 5.3924 0.0459 -179.5648 -179.8758 0.5135 0.2447 173.8856 -0.211 179.6672 -21.0339 165.6711 -141.0904 45.6146 93.3285 -79.9666 50.806 -129.1198 169.4939 -10.432 -65.8466 114.2275 170.5044 -11.2821 56.5731 -125.2134 -71.7208 106.4927 -178.9142 2.0689 1.0153 -178.0016 179.0236 -2.2228 -0.9007 177.853 177.8404 -2.8644 -0.3979 178.8973 -177.9977 2.4791 0.2068 -179.3163 0.1013 -179.7907 179.7644 -0.1276 179.8098 -0.4523 0.2555 -180.0066 -179.9415 0.1895 -0.0737 -179.9427 -0.4111 -179.9528 178.6002 -0.9416 0.2347 -179.8797 -179.055 0.8306 0.1904 179.9562 -178.5458 1.22 0.1488 -179.8345 179.6634 -0.3199 -0.1908 179.7313 -179.9317 -0.0097 0.137 -179.819 -179.9959 0.0481 -0.3098 -179.8551 179.2306 -0.3147 0.1204 179.9245 -179.7647 0.0394 0.421 179.966 -179.3435 0.2016 -0.3123 179.8837 179.6709 -0.1331 -0.0025 179.9537 -179.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.617421 0.000000 3.655076 2.292375 0.000000 1.455649 2.535347 2.583026 0.000000 2.351176 1.417359 1.346476 1.519539 0.000000 2.417273 3.783364 3.194038 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6.749186 5.890939 3.912522 5.715850 2.173251 6.850712 8.019712 6.532517 3.437188 6.869735 1.095861 7.841243 8.472321 7.819734 2.177436 7.853697 6.842957 5.007884 5.085635 2.510541 7.141281 5.343176 8.772915 6.230904 4.346025 7.178647 0.000000 4.744685 6.047205 6.614753 4.754642 5.727459 5.593973 3.440413 7.127238 7.417721 5.409541 3.920446 6.855355 2.175951 8.093140 8.620048 6.547764 3.438943 7.782303 1.096109 9.186040 9.419542 7.658669 2.179129 5.749293 4.608094 5.016133 7.256752 2.517104 5.589400 8.164986 9.051276 6.742428 4.347170 8.772775 0.000000 7.337558 4.711086 5.306772 7.095787 5.632997 8.145074 7.677230 3.401453 3.910436 9.452728 7.783784 8.086212 8.471102 2.168829 3.454181 10.535266 8.665404 9.333894 9.285502 1.095618 2.181384 10.485988 9.381397 5.184151 9.724415 7.395665 7.218957 8.631004 7.644235 2.512401 4.364872 11.529726 8.977627 9.511879 10.018708 0.000000 7.806516 5.252232 4.711235 7.106145 5.594240 7.848500 7.646408 3.888226 3.415904 9.260606 7.373640 7.429334 8.732700 3.455639 2.170685 10.160599 8.252741 8.530170 9.483830 2.179962 1.095441 9.838613 9.273177 6.074614 9.750941 6.683939 6.397257 9.134113 8.087815 4.359645 2.525722 11.230329 8.316013 8.480139 10.391272 2.491835 0.000000 6.072832 7.533523 6.479747 5.480317 6.342571 3.938379 6.188974 8.367034 7.766624 3.441018 6.455682 3.449048 6.948518 9.698247 8.655313 2.182945 7.407293 2.180969 7.844229 10.396888 9.934577 1.095864 8.053912 7.837515 4.346445 6.197054 4.355386 7.068559 5.599024 10.286170 8.484220 2.516664 7.853628 2.512251 8.575844 11.447955 10.707458 0.000000 6.098559 6.745794 6.583558 5.479776 6.164068 6.166877 3.931653 7.508041 7.397119 6.251207 3.444613 7.090558 3.446350 8.513660 8.329956 7.239046 2.182877 7.972688 2.181301 9.310846 9.229438 8.048662 1.095935 6.809861 5.795412 4.351979 7.308912 4.356033 6.970669 8.838957 8.516269 7.574975 2.515382 8.790231 2.513932 10.176521 10.046980 8.912453 0.000000 0.3633237 0.1927518 0.1520350 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= 252 252 252 252 252 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 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= 14535 NPrTT= 75222 LenC2= 12802 LenP2D= 40891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.839159368075 -954.885736162604 -0.046576794529 -955.092382000446 -0.206645837842 -955.113038150287 -0.020656149841 -955.183402288375 -0.070364138088 -955.187616591584 -0.004214303209 -955.187922195086 -0.000305603502 -955.188034077462 -0.000111882376 -955.188042038289 -0.000007960827 -955.188161733465 -0.000119695176 -955.188170385878 -0.000008652413 -955.188168583259 0.000001802619 -955.188170732753 -0.000002149494 -955.188170788106 -0.000000055352 -955.188170789760 -0.000000001654 -955.188170789890 -0.000000000130 -955.188170789912 -0.000000000022 -955.188170789903 0.000000000010 -955.188170790 18 9.511397557452e+02 -5.787088882806e+03 2.098547709037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72807931e-02 -2.43773841e-01 -8.50323950e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003479178 0.004911247 -0.022712067 -0.004047568 -0.004604638 0.026015267 0.004499490 -0.000718366 -0.000272012 -0.009376464 0.000081877 -0.001590962 -0.012197551 -0.001052891 0.000692372 -0.004031903 0.003352002 0.000379638 -0.001876042 -0.001658725 0.000203149 0.004151786 -0.000543037 0.002086091 0.004924123 0.002132628 -0.010046387 0.002732549 0.005219891 -0.007824851 -0.003841623 -0.004818499 0.006829739 -0.011658370 -0.001756472 0.011519363 0.000767723 -0.002430356 -0.010680487 0.016304185 -0.000047735 -0.010905372 0.017644357 -0.004357336 0.006587003 0.007852828 -0.002541324 -0.003267513 -0.000523132 0.002048735 0.009073578 -0.002942304 -0.003863496 0.006482939 0.004223534 0.005111309 -0.005038651 -0.016179452 0.000237154 0.009629409 -0.017651434 0.003516056 -0.003513705 0.007146718 -0.008639619 0.002995348 0.005251011 0.009793774 0.002320983 0.006159055 0.000983017 -0.009549421 0.000847554 0.001443081 -0.001575341 -0.001499897 -0.000988954 0.000815761 -0.000230233 0.002729171 -0.003432470 -0.000753633 -0.000899162 -0.000038781 -0.000445626 -0.006119850 0.000976502 -0.002536362 0.001916715 -0.006521191 0.000004902 -0.000941838 0.004078670 0.004287097 -0.000997641 -0.002246275 0.000056588 0.001437199 0.004513076 -0.001338742 -0.002375739 0.003446263 0.002402351 0.002881245 -0.003612488 -0.003497207 0.000986801 -0.001799960 -0.003218827 -0.000145424 0.002910755 0.002788949 -0.003797695 0.001759165 0.002322390 0.004516895 0.001312865 0.026015267 0.006371688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.195476728698 -955.195562668746 -0.000085940048 -955.195562664336 0.000000004410 -955.195739375511 -0.000176711175 -955.195744635979 -0.000005260468 -955.195740781922 0.000003854057 -955.195745793227 -0.000005011305 -955.195745930453 -0.000000137226 -955.195745930788 -0.000000000335 -955.195745930980 -0.000000000192 -955.195745931039 -0.000000000059 -955.195745931 11 9.503316170452e+02 -5.760720843458e+03 2.085822025000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783256 -14.050360 -13.990936 -9.993885 -9.972006 -9.945456 -9.927829 -9.923522 -9.917135 -9.912494 -9.909900 -9.909551 -9.909157 -9.907510 -9.906485 -9.904220 -9.903223 -9.902768 -9.902561 -9.902169 -9.901988 -9.900037 -9.898910 -0.957908 -0.932853 -0.807189 -0.784537 -0.773201 -0.767772 -0.721025 -0.679158 -0.676837 -0.673812 -0.670362 -0.668031 -0.623494 -0.571869 -0.559383 -0.553004 -0.542089 -0.540940 -0.538719 -0.513926 -0.489988 -0.480909 -0.463013 -0.454638 -0.441180 -0.427323 -0.413660 -0.400684 -0.398101 -0.395181 -0.391863 -0.389750 -0.385935 -0.379167 -0.373822 -0.370283 -0.367257 -0.335412 -0.326713 -0.323968 -0.317261 -0.315380 -0.309483 -0.304046 -0.302139 -0.295359 -0.287875 -0.271834 -0.257054 -0.233640 -0.228968 -0.221948 -0.219240 -0.216146 -0.205587 -0.201416 -0.056285 -0.051739 -0.041641 -0.032679 -0.027525 -0.016432 0.005626 0.036776 0.075761 0.080397 0.095136 0.096806 0.100126 0.102661 0.110452 0.114995 0.127301 0.131327 0.133366 0.135782 0.139931 0.143617 0.147853 0.149240 0.156057 0.168383 0.175901 0.178531 0.185001 0.196793 0.201904 0.207033 0.216008 0.218851 0.223223 0.226640 0.240221 0.243060 0.250844 0.256638 0.266065 0.271138 0.276602 0.278654 0.280854 0.283375 0.287900 0.297558 0.304742 0.316861 0.318819 0.330333 0.333051 0.335055 0.339761 0.345845 0.349565 0.351807 0.356662 0.362573 0.365027 0.367282 0.370865 0.374023 0.377115 0.383091 0.389341 0.392059 0.393558 0.399247 0.402350 0.404299 0.406710 0.410726 0.417688 0.426832 0.428341 0.434385 0.445798 0.449021 0.455924 0.458321 0.464661 0.471882 0.477730 0.480979 0.492815 0.503626 0.511269 0.528292 0.534187 0.549733 0.553649 0.576041 0.589429 0.600222 0.603404 0.612726 0.616398 0.619387 0.623708 0.624892 0.632784 0.633329 0.645948 0.654565 0.663621 0.671581 0.685134 0.702526 0.706473 0.713786 0.730580 0.741205 0.758149 0.784816 0.806453 0.840353 0.856188 0.862763 0.895334 0.907428 0.912058 0.916248 0.927741 0.933544 0.946905 0.960228 0.966852 0.974216 0.986389 0.998716 1.000883 1.022362 1.034031 1.055529 1.070096 1.071614 1.106884 1.123260 1.135139 1.147004 1.148560 1.157744 1.196978 1.214821 1.219630 1.247756 1.277856 1.298294 1.311553 1.363542 1.369926 1.422384 1.462684 1.470637 1.498406 1.535146 1.603251 1.770652 22.279404 22.369658 22.383617 22.528182 22.546138 22.556916 22.563787 22.566199 22.574364 22.598188 22.638151 22.645376 22.669751 22.680193 22.688733 22.692823 22.735641 22.771372 22.778748 22.796743 31.496899 31.607566 41.543395 29.117474 22.043832 22.045924 15.958176 15.953329 15.953679 15.953000 15.954604 15.953887 15.955365 15.955473 15.955824 15.954575 15.955611 15.956558 15.954756 15.955775 15.956077 15.956515 15.955856 15.953935 15.954620 15.954195 2.283975 1.990286 2.065033 1.564605 1.498057 1.537106 1.631444 1.633811 1.616331 1.657367 1.631681 1.688396 1.708574 1.497888 1.563484 1.518204 1.512327 1.559493 1.541414 1.587365 1.335658 1.281590 1.168327 1.322518 1.597668 1.374559 1.342274 1.415219 1.254134 1.374969 1.405709 1.304417 1.368531 1.385557 1.272235 1.408956 1.204470 1.357725 1.329171 1.423078 1.144810 1.353586 1.382541 1.330975 1.335563 1.350525 1.633983 1.406032 2.117699 1.409802 1.162226 1.215262 1.805800 1.254533 1.348452 1.391373 1.562909 1.476429 1.378404 1.410540 1.476908 1.590425 1.826166 1.737706 1.783536 1.498099 1.300408 1.622858 1.404062 1.455193 1.556868 1.784323 1.208038 1.200923 1.255620 1.135216 1.192269 1.206734 1.279287 1.304118 1.227102 1.717484 1.379215 1.375225 1.912527 1.739119 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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0.25790 0.51582 0.25648 0.51639 0.25978 0.51578 0.26033 0.51578 0.25910 0.51582 0.25466 0.51605 0.25705 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.482819 -0.418034 -0.107704 -0.094604 0.130905 0.331007 0.404818 0.278781 0.008202 -0.378699 -0.376289 -0.397993 -0.407293 -0.381214 -0.359127 -0.233096 -0.228036 -0.238839 -0.224807 -0.215218 -0.234276 -0.238298 -0.243523 0.337889 0.263982 0.268109 0.301754 0.278566 0.362920 0.235920 0.247467 0.226465 0.226123 0.227695 0.223830 0.223885 0.225121 0.229530 0.226899 0.00000 1.31069115e-01 -2.78715642e-01 -7.95038585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3331 -0.7084 -2.0208 2.1671 -122.1093 -127.3458 -121.8748 -2.8442 0.3732 -0.8909 1.6673 -3.5692 1.9019 -2.8442 0.3732 -0.8909 -34.8087 17.8288 -7.3260 55.1012 11.9672 -14.8157 -17.2005 6.9673 17.8302 4.4714 -5739.2221 -2881.7941 -1011.5364 53.4136 -27.4536 279.5747 89.0564 56.1798 157.4570 -1439.1314 -1122.1595 -614.1879 0.2380 65.8710 88.2877 0 -955.1957459 6.975E-9 4.357E-5 1.2395981,-2.6535889,1.4139909,-2.114606,0.2774979,-0.6623687 C01 [X(C20H16N2O1)] 0.1310691 -0.2787156 -0.7950386 @ 0.000017989 -0.000012192 0.000112847 0.000071144 -0.000061415 -0.000010786 0.000045670 -0.000052253 0.000091780 0.000027968 -0.000047677 -0.000128927 -0.000017961 0.000061521 -0.000104962 0.000029111 0.000023743 0.000023430 0.000034173 0.000068484 0.000016432 -0.000160164 0.000075218 0.000018580 -0.000107250 0.000030823 0.000027316 -0.000003003 0.000009361 -0.000000272 0.000012892 0.000013876 0.000003168 0.000004084 -0.000084587 0.000032607 -0.000028533 -0.000025125 -0.000000717 0.000136056 -0.000032319 -0.000051156 0.000099452 -0.000015752 0.000010351 -0.000020397 -0.000012868 0.000012360 -0.000018510 -0.000023445 -0.000025059 0.000009750 0.000041780 -0.000043250 0.000001143 0.000019583 0.000055202 -0.000033494 -0.000022748 0.000137779 -0.000047069 0.000028400 -0.000104994 -0.000015114 0.000032077 -0.000017358 0.000003459 -0.000020165 -0.000046955 0.000025224 0.000005798 0.000022101 -0.000013486 -0.000002432 0.000001141 0.000000289 0.000002014 -0.000009510 -0.000002576 0.000026338 -0.000010358 0.000007329 -0.000002266 0.000008980 -0.000010772 -0.000019862 -0.000026590 -0.000028872 -0.000002844 0.000034861 -0.000024766 0.000006378 -0.000009285 -0.000011119 -0.000002208 -0.000000537 0.000012116 -0.000002329 -0.000009356 0.000004177 0.000001811 -0.000002450 -0.000011559 -0.000006463 -0.000004282 0.000013358 0.000001990 -0.000010294 0.000016837 0.000000345 0.000013461 -0.000009363 0.000011114 0.000000107 -0.000008213 -0.000011707 -0.000005405 284.2267999999998 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000254366 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25401.inp" -scrdir="/scratch/" chk=000254366-Freq.chk nprocshared=4 mem=3GB #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 000254366 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000230 0.000062 0.091742 0.021736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.602132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.3714879861 262 616 262 79 79 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 0 284.2267999999998 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.660054 0.000000 3.717517 2.278983 0.000000 1.495574 2.515387 2.590688 0.000000 2.412309 1.397052 1.346215 1.526324 0.000000 2.465980 3.781270 3.194797 1.544279 2.597992 0.000000 2.440968 3.339598 3.311550 1.548822 2.504022 2.546321 0.000000 4.044651 1.398725 2.339205 3.695911 2.259756 4.807786 4.410565 0.000000 4.510765 2.246349 1.415102 3.693723 2.192104 4.499444 4.366786 1.439105 0.000000 2.902624 4.918809 4.598458 2.528886 3.878385 1.422227 3.114506 6.079600 5.891263 0.000000 3.767963 4.014402 3.267438 2.559195 3.023593 3.205162 1.417327 4.743558 4.337571 3.904357 0.000000 3.657218 4.277615 3.037732 2.613127 3.008573 1.415847 3.632223 4.978649 4.334559 2.447808 3.877626 0.000000 2.727096 4.123465 4.621595 2.580559 3.643141 3.540901 1.414100 5.303660 5.530936 3.637683 2.448443 4.815999 0.000000 5.178845 2.576011 3.678582 5.037367 3.654124 6.183733 5.684532 1.410219 2.496185 7.423362 6.011083 6.337882 6.432565 0.000000 5.920742 3.590364 2.562159 5.051167 3.580624 5.716812 5.632817 2.470586 1.413200 7.133030 5.372275 5.317183 6.824779 2.900898 0.000000 4.232420 6.153211 5.568332 3.842874 5.049997 2.459867 4.424260 7.226378 6.894562 1.409669 4.998041 2.830565 4.950534 8.576503 8.030315 0.000000 4.883493 5.186826 4.556330 3.861693 4.357179 4.476406 2.450289 5.849683 5.484510 4.921514 1.411053 5.176209 2.825071 7.001641 6.391998 5.932323 0.000000 4.780368 5.656117 4.371284 3.897449 4.418566 2.451083 4.800916 6.331772 5.626493 2.816693 4.975557 1.414621 5.868688 7.660563 6.475750 2.442506 6.143351 0.000000 4.137689 5.271972 5.606607 3.878208 4.808270 4.725637 2.449955 6.311452 6.468174 4.717403 2.824352 5.913945 1.414402 7.365354 7.651092 5.896969 2.443680 6.889154 0.000000 6.418746 3.769242 4.211770 6.072388 4.586155 7.088862 6.676691 2.402183 2.815140 8.415923 6.763813 7.014914 7.548534 1.411198 2.474100 9.487299 7.703656 8.274739 8.398979 0.000000 6.727693 4.158375 3.784306 6.078940 4.558592 6.894288 6.655964 2.793114 2.418654 8.292338 6.494905 6.585566 7.716866 2.477104 1.410036 9.249996 7.439210 7.761850 8.524425 1.426719 0.000000 5.019184 6.467747 5.480724 4.384644 5.272844 2.842517 5.131257 7.338638 6.787300 2.447226 5.460721 2.456311 5.933894 8.684702 7.750243 1.415329 6.484911 1.412287 6.891692 9.428926 9.020276 0.000000 5.037589 5.728877 5.586636 4.383917 5.103323 5.111830 2.835718 6.555123 6.455343 5.270984 2.451693 6.069112 2.452656 7.627175 7.468714 6.336296 1.415354 7.011895 1.412957 8.475910 8.406949 7.138611 0.000000 2.298242 1.019888 3.235691 2.722465 2.127261 4.065074 3.483217 2.194296 3.250599 4.981902 4.423273 4.799272 3.933940 3.020550 4.557561 6.273424 5.505296 6.131255 5.121594 4.367804 4.981499 6.769140 5.806798 0.000000 2.673594 5.048031 5.117714 2.692706 4.193073 2.180233 2.952342 6.329166 6.337536 1.095650 3.960910 3.438537 3.031824 7.619398 7.655931 2.175206 4.800490 3.912123 4.073715 8.721639 8.738167 3.440056 4.852638 4.919151 0.000000 4.161291 3.971361 2.618673 2.743572 2.819924 3.148166 2.177819 4.464768 3.751055 4.107879 1.095816 3.409514 3.439142 5.763143 4.638611 5.056887 2.180478 4.507037 3.920069 6.342008 5.871846 5.230776 3.446133 4.599854 4.436414 0.000000 3.991245 3.878816 2.251512 2.831927 2.640073 2.171762 3.860599 4.300697 3.458100 3.436966 3.912926 1.093606 5.181320 5.621677 4.307128 3.923911 5.252590 2.185508 6.255910 6.145967 5.600360 3.449201 6.291138 4.587981 4.338546 3.219676 0.000000 2.302700 4.161947 5.073023 2.770690 3.902518 3.721667 2.167722 5.466701 5.907525 3.637649 3.434094 5.097609 1.093301 6.519308 7.270914 4.962948 3.918285 6.111898 2.186838 7.753227 8.076065 6.065470 3.447703 3.728222 2.847398 4.334311 5.542130 0.000000 0.991399 3.115284 4.041840 2.024783 2.840060 2.423493 3.247012 4.419891 4.841785 2.734970 4.504925 3.462664 3.602815 5.524884 6.214134 3.880419 5.691027 4.421963 5.011674 6.735571 7.025604 4.598302 5.905624 2.790310 2.675358 4.762748 3.893639 3.110328 0.000000 5.308601 2.948912 4.536835 5.457512 4.241251 6.694356 6.082809 2.198255 3.496581 7.823389 6.582925 7.009197 6.625226 1.094965 3.995836 9.027757 7.521041 8.336215 7.557194 2.187767 3.472057 9.259182 7.971852 3.025897 7.896539 6.486593 6.401565 6.563078 5.652012 0.000000 6.517561 4.426619 2.877734 5.466958 4.117897 5.907459 5.985371 3.466280 2.181511 7.320063 5.517189 5.301232 7.269641 3.995147 1.094258 8.084131 6.488039 6.318763 8.028855 3.473225 2.192708 7.652961 7.693391 5.431886 7.944590 4.629462 4.237614 7.815465 6.781034 5.090092 0.000000 4.894155 7.050926 6.611620 4.702432 6.012306 3.450405 5.126627 8.192814 7.933640 2.173645 5.748997 3.926364 5.407469 9.527134 9.098636 1.095839 6.529493 3.437716 6.236202 10.492330 10.304344 2.181817 6.753390 7.067914 2.502389 5.933200 5.019626 5.323914 4.533068 9.915577 9.167985 0.000000 5.872364 5.915697 4.977351 4.730928 5.045361 5.216461 3.440905 6.389213 5.841135 5.723469 2.172747 5.695640 3.920871 7.498150 6.547154 6.603696 1.095811 6.577920 3.438329 8.030373 7.611088 6.997658 2.181109 6.349751 5.718629 2.506579 5.667571 5.014058 6.646768 8.106675 6.492084 7.218692 0.000000 5.722356 6.267362 4.749053 4.782554 5.051639 3.439861 5.699092 6.749186 5.890939 3.912521 5.715850 2.173251 6.850712 8.019711 6.532517 3.437188 6.869735 1.095861 7.841243 8.472320 7.819734 2.177437 7.853696 6.842957 5.007885 5.085636 2.510541 7.141281 5.343176 8.772914 6.230903 4.346025 7.178646 0.000000 4.744684 6.047204 6.614753 4.754641 5.727459 5.593974 3.440412 7.127237 7.417721 5.409542 3.920445 6.855355 2.175950 8.093139 8.620048 6.547764 3.438943 7.782302 1.096108 9.186039 9.419542 7.658669 2.179129 5.749292 4.608094 5.016132 7.256752 2.517103 5.589399 8.164985 9.051275 6.742428 4.347170 8.772775 0.000000 7.337557 4.711087 5.306771 7.095787 5.632997 8.145075 7.677230 3.401453 3.910436 9.452727 7.783783 8.086213 8.471102 2.168829 3.454181 10.535266 8.665404 9.333894 9.285502 1.095619 2.181383 10.485988 9.381397 5.184151 9.724415 7.395665 7.218957 8.631003 7.644235 2.512401 4.364872 11.529726 8.977627 9.511879 10.018708 0.000000 7.806516 5.252232 4.711235 7.106145 5.594240 7.848500 7.646408 3.888226 3.415904 9.260605 7.373640 7.429334 8.732700 3.455638 2.170684 10.160599 8.252741 8.530170 9.483830 2.179961 1.095441 9.838614 9.273178 6.074614 9.750940 6.683939 6.397257 9.134113 8.087815 4.359645 2.525723 11.230329 8.316013 8.480139 10.391272 2.491835 0.000000 6.072832 7.533523 6.479747 5.480318 6.342571 3.938378 6.188975 8.367034 7.766624 3.441018 6.455681 3.449048 6.948518 9.698247 8.655314 2.182946 7.407293 2.180969 7.844230 10.396887 9.934577 1.095864 8.053912 7.837515 4.346445 6.197054 4.355386 7.068560 5.599025 10.286170 8.484220 2.516664 7.853627 2.512251 8.575844 11.447955 10.707458 0.000000 6.098559 6.745793 6.583558 5.479775 6.164068 6.166877 3.931652 7.508040 7.397119 6.251208 3.444613 7.090558 3.446349 8.513660 8.329956 7.239046 2.182877 7.972687 2.181301 9.310845 9.229438 8.048662 1.095935 6.809860 5.795412 4.351978 7.308912 4.356032 6.970669 8.838957 8.516268 7.574975 2.515382 8.790231 2.513933 10.176521 10.046980 8.912453 0.000000 C20H16N2O 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 0 284.2267999999998 AuxInfo=1/0/N:22,23,16,18,17,19,20,21,10,12,11,13,14,15,6,7,8,9,5,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39ONN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s3s4;s4;s4;s2;s3s8;s6;s7;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s20;s16s18;s17s19;s2;s10;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3633237 0.1927518 0.1520350 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= 14535 NPrTT= 75222 LenC2= 12802 LenP2D= 40891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 254 254 254 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.868654881401 -954.904876460961 -0.036221579559 -955.101878159604 -0.197001698644 -955.143942693313 -0.042064533709 -955.191286736830 -0.047344043517 -955.195557371656 -0.004270634827 -955.195713868764 -0.000156497107 -955.195788580365 -0.000074711601 -955.195796109103 -0.000007528738 -955.195753482135 0.000042626968 -955.195761182238 -0.000007700102 -955.195759048397 0.000002133841 -955.195761606876 -0.000002558479 -955.195761673806 -0.000000066930 -955.195761675242 -0.000000001436 -955.195761675268 -0.000000000025 -955.195761675351 -0.000000000084 -955.195761675 17 9.503314943608e+02 -5.760720666587e+03 2.085821922565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.30D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.88D+01 1.54D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 5.14D-01 5.70D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.14D-04 1.09D-03. 94 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.75D-08 2.63D-05. 13 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.34D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.80D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.800 -5.287 210.328 -14.192 23.387 188.607 489.151 -21.229 369.049 -50.985 87.799 427.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6084.800S 2018-02-14T10:33:09.000+01:00 -18.78327 -14.05035 -13.99092 -9.99389 -9.97200 -9.94545 -9.92782 -9.92352 -9.91715 -9.91249 -9.90990 -9.90955 -9.90916 -9.90751 -9.90648 -9.90421 -9.90323 -9.90278 -9.90255 -9.90218 -9.90199 -9.90005 -9.89893 -0.95791 -0.93285 -0.80718 -0.78454 -0.77320 -0.76777 -0.72103 -0.67916 -0.67684 -0.67381 -0.67037 -0.66803 -0.62349 -0.57187 -0.55938 -0.55300 -0.54209 -0.54094 -0.53872 -0.51393 -0.48998 -0.48091 -0.46302 -0.45463 -0.44118 -0.42732 -0.41366 -0.40068 -0.39810 -0.39518 -0.39187 -0.38975 -0.38594 -0.37917 -0.37383 -0.37028 -0.36726 -0.33542 -0.32672 -0.32397 -0.31727 -0.31538 -0.30949 -0.30405 -0.30214 -0.29536 -0.28788 -0.27182 -0.25705 -0.23364 -0.22897 -0.22195 -0.21923 -0.21615 -0.20558 -0.20141 -0.05629 -0.05175 -0.04165 -0.03269 -0.02753 -0.01643 0.00562 0.03676 0.07575 0.08040 0.09513 0.09679 0.10013 0.10266 0.11044 0.11499 0.12729 0.13133 0.13338 0.13577 0.13992 0.14362 0.14785 0.14924 0.15604 0.16837 0.17590 0.17852 0.18501 0.19678 0.20188 0.20702 0.21599 0.21884 0.22319 0.22662 0.24021 0.24306 0.25073 0.25662 0.26603 0.27111 0.27659 0.27864 0.28083 0.28334 0.28786 0.29753 0.30472 0.31684 0.31881 0.33030 0.33302 0.33503 0.33976 0.34581 0.34955 0.35177 0.35668 0.36255 0.36503 0.36729 0.37087 0.37401 0.37710 0.38307 0.38936 0.39203 0.39357 0.39922 0.40233 0.40431 0.40671 0.41069 0.41768 0.42683 0.42837 0.43440 0.44579 0.44904 0.45591 0.45835 0.46469 0.47190 0.47770 0.48098 0.49283 0.50363 0.51133 0.52835 0.53421 0.54974 0.55366 0.57609 0.58943 0.60021 0.60340 0.61272 0.61642 0.61942 0.62374 0.62491 0.63278 0.63333 0.64595 0.65458 0.66365 0.67159 0.68516 0.70255 0.70647 0.71381 0.73060 0.74120 0.75816 0.78482 0.80643 0.84036 0.85620 0.86275 0.89534 0.90742 0.91207 0.91625 0.92774 0.93352 0.94689 0.96018 0.96685 0.97418 0.98638 0.99872 1.00088 1.02236 1.03397 1.05547 1.07013 1.07160 1.10685 1.12333 1.13516 1.14697 1.14854 1.15778 1.19698 1.21479 1.21963 1.24772 1.27781 1.29829 1.31154 1.36356 1.36984 1.42236 1.46266 1.47063 1.49843 1.53513 1.60323 1.77065 22.27940 22.36966 22.38361 22.52818 22.54614 22.55691 22.56378 22.56619 22.57437 22.59818 22.63816 22.64537 22.66976 22.68018 22.68873 22.69281 22.73564 22.77138 22.77875 22.79673 31.49691 31.60758 41.54338 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.482714 -0.418047 -0.107851 -0.094790 0.130802 0.330881 0.404665 0.278862 0.008563 -0.378662 -0.376407 -0.397793 -0.407038 -0.381327 -0.359312 -0.233136 -0.228002 -0.238864 -0.224758 -0.215189 -0.234244 -0.238256 -0.243487 0.337866 0.263970 0.268189 0.301665 0.278516 0.362930 0.235949 0.247516 0.226465 0.226106 0.227712 0.223819 0.223878 0.225115 0.229512 0.226893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.119784 -0.080180 -0.107851 -0.094790 0.130802 0.330881 0.404665 0.278862 0.008563 -0.114692 -0.108217 -0.096128 -0.128522 -0.145378 -0.111796 -0.006671 -0.001895 -0.011152 -0.000939 0.008688 -0.009128 -0.008743 -0.016594 0.00000 -1.82664942e-01 -1.17591053e-01 8.24313936e-01 2.84799727e+02 -5.28715901e+00 2.10327619e+02 -1.41918837e+01 2.33871264e+01 1.88607158e+02 -5.9063 -0.0006 -0.0001 0.0004 3.5346 7.0104 23.6227 29.7519 42.8994 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 23.5234 29.7074 42.8860 51.5247 58.4544 89.4477 147.0275 184.9331 207.7479 238.6905 253.6900 256.6648 276.2221 323.4274 327.6298 346.4584 355.3409 402.2399 403.4953 427.6590 442.2202 474.6873 518.6411 556.0501 578.9382 583.9295 612.2040 615.6840 617.3897 620.4934 666.9939 702.2963 707.7810 709.0399 713.4607 755.7149 759.6847 767.5288 772.1155 788.9172 858.0376 860.2791 862.4452 872.5425 875.8704 887.2534 936.5997 936.8777 939.4855 962.8910 976.3107 986.4092 987.4263 988.7651 990.5411 997.9485 1000.6730 1006.4640 1013.6486 1028.4491 1032.4206 1082.3414 1091.5461 1111.8829 1146.0932 1159.6623 1162.6211 1171.4486 1173.3264 1190.3112 1197.1130 1199.3049 1215.5646 1264.9264 1287.7041 1306.5677 1319.8994 1325.4689 1356.6399 1378.9561 1382.6685 1408.6936 1432.7027 1433.6901 1441.5399 1474.7297 1477.3299 1480.0872 1498.8742 1587.7112 1592.0802 1592.7869 1607.7302 1610.9718 1633.0180 3122.9322 3124.2050 3130.5794 3132.7808 3134.0606 3143.2857 3145.2671 3146.3438 3156.3320 3157.5762 3159.4844 3165.3226 3170.7136 3173.9550 3558.0786 3583.4374 3.8325 5.2477 3.8924 4.7063 5.1382 5.1653 5.7289 5.0844 5.5147 4.6698 5.1040 4.7476 4.6231 2.2212 8.5315 5.3862 1.6421 2.8154 2.8973 3.6667 3.7646 3.8382 4.0873 6.1116 4.3453 4.5491 6.3601 6.4215 6.3115 6.3994 6.3395 2.5805 1.3121 1.5854 2.7478 1.4163 1.8327 2.3371 3.3413 3.2714 1.5169 1.2574 1.2476 3.9609 5.9502 4.5206 1.6017 1.4591 1.4997 4.2268 1.3035 2.0158 1.5125 4.0557 2.3994 2.5942 1.4690 1.3789 3.0409 2.2303 2.2351 1.5794 1.6326 1.6097 2.0441 1.1441 2.1055 1.0650 1.0544 1.1401 1.1282 2.6657 2.3963 2.6020 1.7299 2.2960 1.3363 1.4026 3.8242 7.9684 8.9573 3.0808 2.5825 2.2658 2.9539 3.5337 2.2151 2.1778 5.0397 6.1449 6.4716 6.8867 5.9243 5.8997 7.7864 1.0848 1.0848 1.0853 1.0888 1.0884 1.0902 1.0941 1.0933 1.0956 1.0958 1.0985 1.1012 1.0996 1.0960 1.0659 1.0809 0.0012 0.0027 0.0042 0.0074 0.0103 0.0243 0.0730 0.1025 0.1402 0.1568 0.1935 0.1843 0.2078 0.1369 0.5396 0.3809 0.1222 0.2684 0.2779 0.3951 0.4338 0.5096 0.6478 1.1134 0.8581 0.9139 1.4045 1.4342 1.4174 1.4517 1.6617 0.7499 0.3873 0.4696 0.8241 0.4765 0.6232 0.8112 1.1736 1.1996 0.6580 0.5483 0.5468 1.7767 2.6895 2.0967 0.8278 0.7546 0.7799 2.3090 0.7320 1.1556 0.8689 2.3361 1.3871 1.5222 0.8667 0.8230 1.8409 1.3899 1.4036 1.0901 1.1461 1.1725 1.5819 0.9066 1.6768 0.8611 0.8553 0.9517 0.9526 2.2590 2.0862 2.4530 1.6900 2.3093 1.3717 1.4518 4.1469 8.9274 10.0894 3.6020 3.1232 2.7440 3.6166 4.5279 2.8484 2.8109 6.6709 9.1265 9.6648 10.2939 9.0223 9.0211 12.2340 6.2333 6.2383 6.2668 6.2957 6.2986 6.3461 6.3771 6.3768 6.4308 6.4369 6.4606 6.5004 6.5133 6.5051 7.9504 8.1775 0.8050 2.4790 0.5831 0.5258 0.5049 2.4229 1.3460 1.1056 3.1710 0.3373 4.5724 8.9270 1.5940 57.6913 32.3405 0.4555 60.9633 1.4393 0.3464 12.8216 13.1895 1.4676 17.8296 5.6310 4.9972 4.6819 6.1674 0.1280 3.1816 3.8691 7.7816 16.6464 103.5529 12.8204 62.7977 78.0514 90.6195 37.1696 17.9145 12.0009 0.2714 0.2765 0.6068 20.2181 18.5817 9.1963 12.8691 4.7730 4.5551 28.8250 0.0141 0.1012 0.8047 1.1033 1.1503 4.0407 1.8663 0.8712 24.3915 13.5350 6.2482 0.4946 3.9249 3.2129 40.5650 1.7627 5.9244 0.6741 0.0832 5.7304 20.9513 57.1391 6.3732 38.7183 50.3954 50.1388 18.9945 22.0494 34.7902 4.1421 2.0961 2.0656 41.1399 25.0580 4.1559 3.9474 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