Gaussian 09 GINC-KIMIK2072 CBGUSER 000211188 EM64L-G09RevD.01 20-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 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10155.inp" -scrdir="/scratch/" chk=000211188.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 000211188 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 19 43 20 44 5 7 13 6 8 14 7 9 11 8 10 12 21 22 23 24 15 17 16 18 25 26 27 28 29 30 19 31 32 20 33 34 16 35 36 18 37 38 39 40 41 42 1.4329 0.9757 1.4334 0.9767 1.5036 1.4927 1.4805 1.5041 1.4933 1.4811 1.5269 1.5 1.5111 1.5266 1.5 1.5105 1.0885 1.0949 1.0887 1.0947 1.4028 1.4017 1.4018 1.4026 1.0989 1.096 1.0987 1.097 1.0991 1.0984 1.539 1.1155 1.11 1.5387 1.1133 1.112 1.3962 1.0884 1.0901 1.3962 1.0903 1.0885 1.1032 1.1075 1.1063 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 20 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 21 4 4 6 6 23 5 5 15 6 6 16 5 5 5 25 25 26 6 6 6 28 28 29 3 3 3 19 19 31 4 4 4 20 20 33 9 9 16 10 10 15 9 9 18 10 10 17 1 1 1 13 13 39 2 2 2 14 14 41 1 2 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 43 44 13 13 14 14 9 11 9 11 11 10 12 10 12 12 21 22 21 22 22 23 24 23 24 24 15 17 17 16 18 18 25 26 27 26 27 27 28 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 16 35 35 15 36 36 18 37 37 17 38 38 13 39 40 39 40 40 14 41 42 41 42 42 110.8739 110.6866 120.1868 118.1199 120.0019 117.9527 114.9875 121.6591 119.1847 119.4522 112.7148 114.9524 121.6816 119.1478 119.4818 112.7181 121.8108 114.5983 120.3481 120.1775 111.3642 121.7728 114.6256 120.2681 120.2041 111.4004 119.2939 120.8398 119.8638 120.8204 119.3068 119.8695 110.679 113.0078 110.8803 107.2028 107.1023 107.7076 113.0176 111.0002 110.7696 107.2611 107.3265 107.1963 107.6677 107.5146 115.3004 109.6168 110.4115 106.2094 107.8949 107.1129 115.4164 110.4887 109.5463 106.3324 120.0876 120.0292 119.8814 120.0417 119.7008 120.2485 120.0439 119.7243 120.2218 120.0865 120.0178 119.894 109.7234 109.8388 103.0812 112.303 111.8384 109.6615 109.4443 103.0522 110.0543 112.1142 112.1188 109.6796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 43 43 43 44 44 44 13 13 13 13 5 5 5 7 7 7 14 14 14 14 6 6 6 8 8 8 9 9 11 11 3 3 7 7 11 11 3 3 3 7 7 7 9 9 9 10 10 12 12 4 4 8 8 12 12 4 4 4 8 8 8 10 10 10 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 35 35 9 9 37 37 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 20 20 20 5 5 7 7 13 13 13 13 13 13 6 6 8 8 14 14 14 14 14 14 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 18 13 39 40 14 41 42 9 11 21 22 19 31 32 19 31 32 10 12 23 24 20 33 34 20 33 34 21 22 21 22 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 23 24 23 24 16 18 16 18 16 18 28 29 30 28 29 30 28 29 30 16 35 16 35 18 37 18 37 15 36 15 36 17 38 17 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 10 36 10 36 10 38 10 38 -67.0242 56.8893 173.7005 68.9272 -171.6235 -54.7109 142.021 0.0334 1.8869 -137.1772 -92.7484 149.2178 30.9917 -164.1084 77.8578 -40.3683 142.1909 0.2183 1.793 -137.324 -88.7397 152.2956 34.1269 -159.9143 81.121 -37.0477 -145.3299 0.6428 0.0888 146.0616 140.7203 -39.852 73.6941 -106.8782 -73.909 105.5187 -157.188 -36.9415 84.0999 -87.4577 32.7888 153.8302 60.0499 -179.7036 -58.6622 -145.3546 0.597 0.0578 146.0095 -41.1796 139.4835 -108.2063 72.4568 104.1867 -75.1503 -34.088 86.4701 -154.5649 35.69 156.2481 -84.7869 -176.8222 -56.2641 62.7009 178.7244 -1.7628 -0.7089 178.8038 -178.733 2.4157 0.6914 -178.1599 -178.6838 2.4 0.6494 -178.2668 178.6764 -1.7917 -0.6669 178.8649 179.3709 56.909 -66.8821 -63.9603 173.5778 49.7867 52.7086 -69.7533 166.4556 178.5628 64.8616 -59.0238 -64.6455 -178.3467 57.7679 52.1764 -61.5249 174.5897 0.0381 178.9484 -179.4753 -0.5651 -0.004 -179.5364 178.8416 -0.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11876 LenP2D= 37452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00239 0.00254 0.00294 0.00381 0.00619 0.00623 0.00704 0.01075 0.01244 0.01573 0.01737 0.02011 0.02036 0.02079 0.02086 0.02092 0.02115 0.02131 0.02280 0.02335 0.02430 0.02590 0.03461 0.03507 0.03914 0.04245 0.04310 0.04449 0.04646 0.04818 0.04881 0.05144 0.05328 0.05533 0.05570 0.05624 0.05696 0.05742 0.05746 0.05944 0.08873 0.09002 0.09585 0.10975 0.11582 0.11936 0.11983 0.12564 0.12774 0.13245 0.13475 0.13932 0.14843 0.15004 0.15689 0.15791 0.15927 0.15986 0.15998 0.16004 0.16008 0.16042 0.16093 0.16312 0.16584 0.16923 0.18505 0.18792 0.19358 0.19980 0.21556 0.21934 0.21985 0.22032 0.22950 0.23089 0.23815 0.24493 0.24567 0.24829 0.25676 0.27388 0.27996 0.28670 0.28942 0.30183 0.31262 0.31560 0.31831 0.32023 0.32179 0.32373 0.32504 0.32568 0.32734 0.32950 0.33269 0.33304 0.33564 0.33780 0.33820 0.33901 0.34066 0.34149 0.34214 0.34263 0.34337 0.34518 0.34787 0.34867 0.34971 0.35001 0.35096 0.35610 0.36815 0.40545 0.41109 0.41606 0.41770 0.45263 0.45507 0.45733 0.46536 0.47655 0.52077 RFO step: Lambda=-3.80574286D-08. 1 2 3 0.00389567 0.00000595 0.00000000 0.00000281 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77979 1.87209 2.78029 1.87161 2.88910 2.83017 2.79963 2.89189 2.83291 2.80263 2.90594 2.86207 2.88745 2.90463 2.86210 2.88732 2.08146 2.07082 2.08112 2.07098 2.68310 2.68062 2.68067 2.68304 2.08811 2.08517 2.08865 2.08445 2.08819 2.08829 2.91265 2.08995 2.11392 2.91236 2.09648 2.10457 2.66398 2.06995 2.06944 2.66395 2.06948 2.06966 2.09824 2.07998 2.08233 2.09572 1.90426 1.90160 2.11613 2.07103 2.10751 2.06256 1.98140 2.10749 2.06469 2.04124 2.03191 1.98041 2.10763 2.06157 2.04412 2.03219 2.06326 2.02133 2.03972 2.08591 2.00918 2.06246 2.02158 2.03957 2.08519 2.00972 2.12573 2.10129 2.05593 2.10231 2.12483 2.05581 1.92776 1.94993 1.94409 1.86312 1.88303 1.89278 1.95164 1.94393 1.92777 1.88896 1.86515 1.88324 1.91649 1.87321 1.99337 1.89733 1.91357 1.86681 1.91588 1.86009 2.00563 1.91167 1.90257 1.86559 2.11387 2.09851 2.07079 2.11340 2.06074 2.10862 2.11330 2.06101 2.10844 2.11401 2.09805 2.07110 1.94780 1.94200 1.83213 1.92950 1.91677 1.89246 1.94743 1.82460 1.95149 1.93268 1.91240 1.89321 -1.11934 1.04498 3.08847 1.16797 -3.02554 -0.98079 2.48465 -0.05401 0.09301 -2.39623 -1.49959 2.72408 0.65793 -2.75170 1.47196 -0.59418 2.49552 -0.04229 0.08479 -2.40464 -1.48780 2.72661 0.66370 -2.73085 1.48355 -0.57936 -2.61068 -0.05432 -0.04128 2.51507 -2.91703 0.24814 2.22158 -0.89644 -0.35083 2.81433 -2.61071 -0.53965 1.58019 -1.42989 0.64117 2.76101 1.15030 -3.06182 -0.94198 -2.61057 -0.05460 -0.04099 2.51497 0.24990 -2.91541 -0.89450 2.22338 2.81525 -0.35006 -0.52231 1.59371 -2.59703 0.66076 2.77679 -1.41396 -3.04319 -0.92717 1.16527 -3.11277 0.03593 0.00584 -3.12864 3.11238 -0.06086 -0.00656 3.10338 3.11175 -0.06095 -0.00705 3.10343 -3.11216 0.03690 0.00632 -3.12780 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0.00001 -0.00005 0.00004 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00004 0.00005 -0.00001 -0.00001 -0.00130 -0.00132 -0.00128 0.00097 0.00099 0.00098 0.00002 0.00007 0.00005 0.00007 -0.00016 -0.00011 -0.00019 -0.00014 -0.00009 -0.00018 0.00040 0.00025 0.00007 0.00014 0.00065 0.00068 0.00071 0.00076 0.00078 0.00082 -0.00010 -0.00004 0.00014 0.00020 0.00077 0.00051 0.00079 0.00054 0.00061 0.00036 -0.00022 -0.00029 -0.00027 -0.00034 -0.00041 -0.00040 -0.00012 -0.00019 -0.00018 -0.00004 0.00014 -0.00026 -0.00008 -0.00168 -0.00150 -0.00170 -0.00152 -0.00149 -0.00131 0.00147 0.00149 0.00151 0.00147 0.00150 0.00151 0.00127 0.00129 0.00131 -0.00022 -0.00024 0.00003 0.00001 0.00018 0.00016 -0.00007 -0.00009 0.00015 0.00030 -0.00002 0.00013 -0.00019 -0.00022 -0.00002 -0.00004 0.00042 0.00041 0.00044 0.00037 0.00036 0.00039 0.00044 0.00043 0.00046 0.00018 0.00021 0.00020 0.00015 0.00018 0.00017 0.00015 0.00018 0.00016 0.00002 -0.00014 0.00004 -0.00012 0.00006 0.00009 0.00008 0.00011 -0.00007 -0.00002 -0.00008 0.00004 -0.00001 -0.00007 0.00003 -0.00001 -0.00003 0.00009 -0.00008 -0.00004 0.00001 -0.00008 -0.00003 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00009 -0.00002 -0.00003 -0.00011 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00008 0.00011 0.00002 -0.00013 0.00006 -0.00017 0.00010 -0.00021 0.00026 -0.00007 -0.00005 0.00010 0.00012 0.00021 -0.00014 -0.00016 -0.00003 0.00005 -0.00008 0.00004 0.00000 -0.00007 -0.00002 -0.00007 0.00003 0.00007 -0.00008 0.00008 0.00001 0.00017 -0.00020 0.00003 0.00006 0.00012 -0.00001 -0.00008 -0.00006 -0.00005 0.00018 -0.00006 0.00008 -0.00004 -0.00013 -0.00006 0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00003 0.00008 -0.00003 -0.00002 0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00005 -0.00006 0.00012 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00007 -0.00010 0.00004 -0.00004 -0.00005 0.00007 0.00002 -0.00001 0.00004 -0.00007 -0.00112 -0.00123 -0.00121 0.00110 0.00110 0.00107 -0.00008 0.00018 0.00014 0.00009 0.00024 0.00019 0.00025 0.00032 0.00026 0.00033 0.00004 0.00000 0.00017 0.00017 0.00101 0.00097 0.00108 0.00109 0.00105 0.00116 0.00000 -0.00007 0.00023 0.00016 -0.00163 -0.00191 -0.00172 -0.00200 -0.00194 -0.00222 0.00045 0.00047 0.00049 0.00035 0.00037 0.00038 0.00068 0.00069 0.00071 -0.00003 0.00005 -0.00026 -0.00018 -0.00376 -0.00353 -0.00385 -0.00363 -0.00362 -0.00340 0.00224 0.00228 0.00222 0.00222 0.00226 0.00220 0.00211 0.00215 0.00210 -0.00032 -0.00030 -0.00004 -0.00003 0.00036 0.00049 0.00009 0.00022 0.00033 0.00063 0.00012 0.00041 -0.00029 -0.00028 -0.00007 -0.00006 0.00044 0.00046 0.00055 0.00048 0.00050 0.00059 0.00047 0.00049 0.00058 0.00009 0.00004 0.00011 0.00011 0.00006 0.00012 0.00004 0.00000 0.00006 -0.00006 -0.00036 -0.00008 -0.00038 -0.00003 -0.00004 -0.00017 -0.00018 2.77972 1.87207 2.78021 1.87164 2.88908 2.83010 2.79966 2.89188 2.83288 2.80272 2.90586 2.86203 2.88746 2.90456 2.86207 2.88738 2.08145 2.07081 2.08110 2.07096 2.68311 2.68061 2.68061 2.68308 2.08811 2.08517 2.08865 2.08445 2.08817 2.08829 2.91256 2.08993 2.11389 2.91225 2.09645 2.10454 2.66401 2.06995 2.06942 2.66396 2.06947 2.06967 2.09821 2.07997 2.08230 2.09573 1.90434 1.90170 2.11614 2.07089 2.10757 2.06239 1.98150 2.10728 2.06495 2.04117 2.03186 1.98051 2.10775 2.06178 2.04397 2.03203 2.06323 2.02138 2.03964 2.08594 2.00919 2.06239 2.02156 2.03950 2.08522 2.00980 2.12565 2.10137 2.05594 2.10248 2.12463 2.05584 1.92782 1.95004 1.94408 1.86304 1.88297 1.89274 1.95183 1.94387 1.92786 1.88893 1.86502 1.88318 1.91652 1.87321 1.99332 1.89736 1.91358 1.86678 1.91596 1.86006 2.00561 1.91168 1.90259 1.86552 2.11391 2.09849 2.07077 2.11335 2.06068 2.10873 2.11326 2.06105 2.10844 2.11403 2.09802 2.07112 1.94780 1.94204 1.83220 1.92940 1.91681 1.89243 1.94737 1.82467 1.95151 1.93267 1.91244 1.89315 -1.12047 1.04376 3.08726 1.16906 -3.02444 -0.97972 2.48457 -0.05382 0.09315 -2.39614 -1.49934 2.72426 0.65818 -2.75138 1.47222 -0.59386 2.49555 -0.04229 0.08497 -2.40447 -1.48679 2.72758 0.66478 -2.72977 1.48461 -0.57820 -2.61068 -0.05439 -0.04105 2.51524 -2.91865 0.24623 2.21986 -0.89844 -0.35277 2.81211 -2.61026 -0.53918 1.58068 -1.42954 0.64154 2.76140 1.15098 -3.06113 -0.94127 -2.61059 -0.05455 -0.04125 2.51479 0.24614 -2.91894 -0.89835 2.21976 2.81163 -0.35345 -0.52008 1.59599 -2.59481 0.66298 2.77905 -1.41175 -3.04108 -0.92502 1.16737 -3.11309 0.03563 0.00580 -3.12867 3.11274 -0.06037 -0.00647 3.10360 3.11208 -0.06033 -0.00693 3.10385 -3.11245 0.03662 0.00626 -3.12786 -3.02566 1.08620 -1.00126 -0.98113 3.13074 1.04328 1.05403 -1.11729 3.07844 -3.09188 1.16661 -0.92100 -1.05523 -3.07993 1.11564 0.98032 -1.04437 -3.13199 0.00093 -3.10900 3.13550 0.02557 0.00045 3.13468 -3.10877 0.02546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.014154 0.003896 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.361524e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 19 43 20 44 5 7 13 6 8 14 7 9 11 8 10 12 21 22 23 24 15 17 16 18 25 26 27 28 29 30 19 31 32 20 33 34 16 35 36 18 37 38 39 40 41 42 1.471 0.9907 1.4713 0.9904 1.5288 1.4977 1.4815 1.5303 1.4991 1.4831 1.5378 1.5145 1.528 1.5371 1.5146 1.5279 1.1015 1.0958 1.1013 1.0959 1.4198 1.4185 1.4186 1.4198 1.105 1.1034 1.1053 1.103 1.105 1.1051 1.5413 1.106 1.1186 1.5412 1.1094 1.1137 1.4097 1.0954 1.0951 1.4097 1.0951 1.0952 1.1103 1.1007 1.1019 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 20 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 21 4 4 6 6 23 5 5 15 6 6 16 5 5 5 25 25 26 6 6 6 28 28 29 3 3 3 19 19 31 4 4 4 20 20 33 9 9 16 10 10 15 9 9 18 10 10 17 1 1 1 13 13 39 2 2 2 14 14 41 1 2 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 43 44 13 13 14 14 9 11 9 11 11 10 12 10 12 12 21 22 21 22 22 23 24 23 24 24 15 17 17 16 18 18 25 26 27 26 27 27 28 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 16 35 35 15 36 36 18 37 37 17 38 38 13 39 40 39 40 40 14 41 42 41 42 42 109.1061 108.9534 121.2452 118.6611 120.7515 118.176 113.5257 120.75 118.298 116.9546 116.4199 113.4692 120.7583 118.1192 117.1193 116.436 118.2161 115.8137 116.8672 119.5137 115.1177 118.1701 115.828 116.8587 119.4724 115.1487 121.7952 120.3953 117.7963 120.4533 121.7438 117.7895 110.4525 111.7225 111.388 106.7489 107.8899 108.4486 111.8209 111.379 110.4533 108.2296 106.8651 107.9014 109.8066 107.327 114.2117 108.7091 109.6393 106.9606 109.7719 106.5753 114.9141 109.5309 109.0092 106.8902 121.1159 120.2355 118.6473 121.089 118.0718 120.8148 121.0831 118.087 120.8046 121.124 120.2092 118.6654 111.6004 111.2683 104.9733 110.5523 109.8228 108.4301 111.5793 104.5417 111.8123 110.7343 109.5722 108.4732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 43 43 43 44 44 44 13 13 13 13 5 5 5 7 7 7 14 14 14 14 6 6 6 8 8 8 9 9 11 11 3 3 7 7 11 11 3 3 3 7 7 7 9 9 9 10 10 12 12 4 4 8 8 12 12 4 4 4 8 8 8 10 10 10 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 35 35 9 9 37 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 19 19 19 20 20 20 5 5 7 7 13 13 13 13 13 13 6 6 8 8 14 14 14 14 14 14 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 13 39 40 14 41 42 9 11 21 22 19 31 32 19 31 32 10 12 23 24 20 33 34 20 33 34 21 22 21 22 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 23 24 23 24 16 18 16 18 16 18 28 29 30 28 29 30 28 29 30 16 35 16 35 18 37 18 37 15 36 15 36 17 38 17 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 10 36 10 36 10 38 10 -64.1335 59.8732 176.9563 66.9196 -173.3505 -56.1951 142.3601 -3.0943 5.3291 -137.294 -85.9201 156.078 37.6965 -157.6608 84.3373 -34.0442 142.9826 -2.4228 4.8583 -137.7758 -85.2444 156.2233 38.0272 -156.4663 85.0014 -33.1947 -149.581 -3.1125 -2.3653 144.1031 -167.1333 14.2173 127.2869 -51.3625 -20.1013 161.2493 -149.5827 -30.9197 90.5383 -81.9268 36.7363 158.1943 65.9075 -175.4295 -53.9714 -149.5744 -3.1286 -2.3484 144.0974 14.3181 -167.0405 -51.251 127.3903 161.3019 -20.0567 -29.9263 91.3129 -148.7991 37.859 159.0983 -81.0137 -174.3621 -53.1228 66.7652 -178.3487 2.0588 0.3344 -179.2581 178.3264 -3.4873 -0.376 177.8103 178.29 -3.4924 -0.4039 177.8137 -178.3137 2.1143 0.3624 -179.2096 -173.3828 62.2081 -57.3993 -56.2418 179.349 59.7416 60.3649 -64.0443 176.3483 -177.1566 66.8396 -52.7755 -60.4664 -176.4701 63.9148 56.1659 -59.8379 -179.4529 0.0568 -178.1119 179.6556 1.4869 0.0279 179.6063 -178.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 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1.17434 0.81396 0.74909 0.54200 0.92660 0.93988 0.76850 0.04741 0.21755 0.25795 1.17435 0.81393 0.75064 0.55459 0.94231 0.92856 0.75801 0.14503 0.11004 0.23733 1.17435 0.81393 0.75069 0.55555 0.94279 0.92841 0.75739 0.14706 0.10976 0.23701 1.17434 0.81396 0.74919 0.54328 0.92642 0.94047 0.76779 0.04802 0.21761 0.25675 1.17441 0.81421 0.75020 0.58938 0.74673 0.92067 0.92249 0.07193 0.14497 0.20298 1.17441 0.81423 0.74900 0.59601 0.74286 0.91295 0.93527 0.07259 0.14221 0.20418 0.51674 0.26260 0.51487 0.24815 0.51655 0.26209 0.51505 0.24863 0.51122 0.24545 0.51513 0.27487 0.51202 0.25680 0.51402 0.26956 0.51170 0.25602 0.51149 0.24988 0.50890 0.24895 0.51648 0.31984 0.51238 0.27349 0.51310 0.29278 0.52033 0.23973 0.51710 0.23069 0.51670 0.22796 0.52010 0.23890 0.51923 0.28495 0.51385 0.25021 0.51654 0.25721 0.51675 0.27669 0.49749 0.17104 0.49642 0.16801 0.7863 1.4380 0.5536 1.7299 -123.0737 -115.6292 -123.6085 -19.9493 -17.4322 -1.8707 -2.3032 5.1412 -2.8380 -19.9493 -17.4322 -1.8707 113.7182 0.8362 -13.1370 28.4859 87.2062 -55.6259 -34.6382 -6.6802 -17.5456 -21.7193 -10948.0762 -1214.8631 -611.9691 -637.8892 -858.9781 -59.9573 -1.0558 -64.7745 -9.5717 -2065.4972 -1881.8798 -316.9762 -92.9849 -9.1206 -34.4524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.866824 0.000000 3.779175 10.224678 0.000000 10.229560 3.782955 7.631277 0.000000 4.716777 9.452366 1.528844 6.664208 0.000000 9.439323 4.683983 6.663293 1.530323 5.903998 0.000000 5.030509 10.673790 1.497660 7.670434 1.537755 6.741881 0.000000 10.668808 5.017472 7.666059 1.499111 6.738297 1.537066 7.484676 0.000000 5.702532 8.070151 2.545527 5.189362 1.514542 4.390130 2.620435 5.271510 0.000000 8.063694 5.687226 5.188751 2.545960 4.390109 1.514561 5.275236 2.617414 2.875943 0.000000 4.728642 9.829279 2.657229 7.214979 1.527975 6.741076 2.613334 7.466275 2.586101 5.265765 0.000000 9.792923 4.650206 7.213475 2.658562 6.740306 1.527903 7.469235 2.614985 5.265437 2.586281 7.741021 0.000000 2.491744 11.209011 1.481502 8.879498 2.623339 7.978431 2.562462 9.037409 3.839141 6.507232 3.079683 8.486754 0.000000 11.215878 2.491516 8.883123 1.483090 7.984502 2.619621 9.044549 2.558614 6.512165 3.839908 8.496503 3.070774 10.071332 0.000000 6.714576 7.253610 3.869495 4.271115 2.564332 3.847740 3.770814 4.501896 1.419835 2.462684 2.980871 5.033642 5.036590 5.621036 0.000000 7.811192 6.045208 4.999423 2.867399 3.860098 2.546378 4.949368 3.163462 2.464130 1.418552 4.381925 3.876411 6.236819 4.247085 1.409716 0.000000 6.023454 7.789972 2.866481 4.999841 2.545599 3.859715 3.167097 4.946220 1.418522 2.464187 3.875685 4.381103 4.240234 6.237890 2.430345 2.810254 0.000000 7.225885 6.679465 4.270209 3.869680 3.847154 2.563682 4.505761 3.768236 2.462574 1.419804 5.033198 2.979969 5.613231 5.034959 2.808870 2.430256 1.409701 0.000000 1.471003 10.678688 2.473451 8.832741 3.370999 8.010241 3.842522 9.219311 4.252999 6.614885 3.625654 8.410012 1.541309 9.869446 5.313088 6.388164 4.561236 5.778007 0.000000 10.688990 1.471264 8.839104 2.474083 8.023135 3.359099 9.230726 3.836708 6.624806 4.251536 8.431959 3.595772 9.871963 1.541154 5.796119 4.576260 6.386825 5.304637 9.439964 0.000000 5.149734 11.612513 2.239661 8.574579 2.260272 7.727614 1.101464 8.381212 3.547601 6.258601 2.754811 8.524322 2.750790 9.971239 4.528284 5.791337 4.248992 5.575089 4.184571 10.163637 0.000000 5.891015 10.636803 2.207513 7.465304 2.286003 6.416819 1.095828 7.082888 2.821935 5.042861 3.541571 7.068617 3.429169 8.858007 3.962287 4.925909 2.995654 4.187098 4.667923 9.191600 1.854392 0.000000 11.600004 5.118804 8.570109 2.240299 7.723724 2.259406 8.380718 1.101279 6.254817 3.544973 8.521031 2.757466 9.963356 2.741708 5.571064 4.245417 5.788369 4.526100 10.149771 4.170835 9.293282 7.891863 0.000000 10.639006 5.896579 7.457605 2.209047 6.409978 2.284985 7.079728 1.095915 5.035776 2.816748 7.062269 3.542570 8.849642 3.428958 4.179506 2.988637 4.920030 3.957656 9.181292 4.669885 7.889408 6.666713 1.854627 0.000000 5.806605 9.869303 3.523010 7.057280 2.176152 6.726786 3.061066 7.234306 2.909084 5.316700 1.104981 7.883558 4.087162 8.385895 2.890894 4.250719 4.298788 5.309050 4.729251 8.458404 3.074535 3.823563 8.297511 6.694374 0.000000 4.280939 10.877753 2.802506 8.314036 2.190954 7.801324 2.759056 8.539644 3.532109 6.310450 1.103427 8.749450 2.735666 9.591932 4.072316 5.476329 4.702437 5.959516 3.438086 9.494226 2.516257 3.815531 9.584153 8.116424 1.772361 0.000000 4.570396 9.238339 3.189012 6.973025 2.188168 6.627939 3.530473 7.443480 2.835920 5.211631 1.105265 7.608674 3.452309 8.140977 2.993178 4.281574 4.081740 5.102112 3.513079 7.898730 3.790447 4.428060 8.518986 7.148485 1.786877 1.791937 0.000000 10.835594 4.170992 8.311723 2.800923 7.800010 2.191826 8.544661 2.769509 6.309523 3.532060 8.747533 1.103045 9.579871 2.714776 5.958756 4.701956 5.475727 4.072151 9.467092 3.385930 9.589780 8.126914 2.532773 3.826789 8.838703 9.776482 8.578875 0.000000 9.185657 4.498894 6.960051 3.195699 6.617143 2.187806 7.434487 3.533388 5.201998 2.830054 7.600542 1.105022 8.118478 3.457689 5.096716 4.078826 4.268850 2.980321 7.864049 3.494970 8.510280 7.142149 3.796216 4.427733 7.880261 8.574333 7.360812 1.788961 0.000000 9.836517 5.720751 7.067692 3.521783 6.736297 2.176168 7.247357 3.055812 5.326305 2.915975 7.893116 1.105074 8.388354 4.072425 5.316741 4.304670 4.261621 2.901702 8.446995 4.698744 8.310778 6.709840 3.065647 3.819039 8.058226 8.849407 7.897525 1.773464 1.786887 0.000000 2.705075 11.996446 2.096171 9.642317 3.482281 8.625689 2.994111 9.701405 4.629479 7.189277 4.098603 9.009073 1.105952 10.832944 5.924178 7.065720 4.795024 6.149682 2.166176 10.669278 3.093363 3.647852 10.570056 9.529723 5.042945 3.682234 4.549429 10.108767 8.638135 8.795078 0.000000 2.757042 11.783295 2.192149 9.375416 2.847775 8.592182 2.759357 9.544656 4.273378 7.088664 2.791167 9.245822 1.118639 10.608749 5.299649 6.615580 4.954083 6.341935 2.187685 10.428440 2.531121 3.774238 10.516372 9.255775 3.706972 2.079439 3.262934 10.330461 8.932405 9.192539 1.787813 0.000000 12.008044 2.751863 9.639863 2.090239 8.624384 3.476590 9.701676 2.986510 7.187004 4.624926 9.010184 4.093636 10.828187 1.109408 6.148477 4.792932 7.061955 5.919194 10.664813 2.179253 10.570520 9.531825 3.083825 3.641742 8.782955 10.111469 8.652920 3.671678 4.557937 5.030541 11.633603 11.286828 0.000000 11.784197 2.711905 9.384094 2.198055 8.601418 2.852324 9.555137 2.758387 7.097454 4.280264 9.257179 2.795549 10.612816 1.113688 6.351387 4.962834 6.623025 5.305815 10.428015 2.175676 10.526879 9.267604 2.524204 3.773650 9.190630 10.344025 8.956303 2.073364 3.284881 3.700179 11.297106 11.227256 1.785785 0.000000 6.843941 7.721904 4.263829 4.855768 2.790591 4.706291 4.042549 5.170201 2.186797 3.442393 2.623327 5.990124 5.244078 6.165634 1.095372 2.160495 3.431812 3.903964 5.540941 6.300341 4.573875 4.413533 6.262466 4.722202 2.239554 3.696877 2.582289 6.852442 6.064318 6.338701 6.214129 5.282202 6.543938 7.004655 0.000000 8.648600 5.575073 5.987317 2.425254 4.746038 2.723605 5.878205 2.942162 3.458505 2.161845 5.017774 4.189453 7.165017 3.744574 2.183618 1.095099 3.904919 3.416910 7.265154 4.150930 6.636662 5.888349 4.033739 2.708099 4.723471 6.117911 4.822889 4.812834 4.483655 4.781656 8.044982 7.455692 4.078029 4.608599 2.496045 0.000000 5.530840 8.616036 2.424326 5.987529 2.722627 4.745334 2.945851 5.875235 2.162007 3.458488 4.188382 5.016373 3.734596 7.164657 3.417108 3.904940 1.095124 2.183517 4.127194 7.259750 4.037597 2.715072 6.633901 5.882903 4.778272 4.813558 4.482666 6.117011 4.807941 4.734936 4.078979 4.599768 8.040810 7.462541 4.331860 4.999335 0.000000 7.673612 6.783706 4.854923 4.263229 4.705590 2.789006 5.174443 4.040601 3.442291 2.186360 5.989423 2.621088 6.155366 5.238108 3.903815 3.431432 2.160554 1.095219 6.274368 5.521621 6.267127 4.730435 4.572548 4.410377 6.331708 6.853393 6.067945 3.696614 2.564964 2.251796 6.543962 6.994714 6.207478 5.285934 4.998993 4.331279 2.496099 0.000000 2.140472 9.950902 2.755431 8.210262 3.134832 7.546067 4.018210 8.726320 3.879951 6.163221 3.092449 8.064463 2.193189 9.215103 4.708016 5.779592 4.404478 5.535236 1.110339 8.722381 4.398881 4.902918 9.702604 8.687447 4.174952 3.083350 2.688343 9.089828 7.517943 8.236616 3.095370 2.560214 9.955245 9.856773 4.826042 6.559163 4.235896 6.160899 0.000000 2.052313 10.289508 2.701772 8.590405 3.753334 7.660193 4.190339 8.967266 4.324893 6.351944 4.332102 7.871312 2.176630 9.553406 5.459799 6.357257 4.289788 5.385992 1.100677 9.094917 4.734968 4.817407 9.830700 9.041860 5.417176 4.331846 4.192747 8.916996 7.250602 7.864283 2.495218 3.099376 10.425368 10.017701 5.881314 7.288962 3.722909 5.716254 1.793624 0.000000 10.027598 2.047677 8.292484 2.792461 7.639740 3.158533 8.811913 4.033093 6.251618 3.940294 8.173391 3.063571 9.294410 2.189031 5.635420 4.495523 5.844982 4.755708 8.797237 1.101923 9.792715 8.764905 4.384295 4.934676 8.334263 9.204933 7.641468 3.000992 2.674203 4.147085 10.032474 9.938362 3.099384 2.518503 6.271714 4.332367 6.615422 4.845426 8.151131 8.354424 0.000000 10.227258 2.146403 8.512832 2.665412 7.594282 3.686566 8.901375 4.157256 6.282394 4.250618 7.819729 4.253270 9.472066 2.179487 5.332312 4.235984 6.273655 5.373033 9.012124 1.109007 9.769457 8.977159 4.708500 4.792736 7.809550 8.870727 7.211102 4.253571 4.110868 5.339163 10.344175 9.936242 2.537504 3.094920 5.678664 3.692433 7.199880 5.787521 8.204176 8.778074 1.794035 0.000000 0.990668 12.313241 4.083556 10.597017 4.832173 9.894377 5.146010 11.046920 5.965727 8.477466 4.555944 10.373420 2.709549 11.623655 6.880286 8.069558 6.488155 7.738051 2.024662 11.114466 5.079742 6.104831 12.020446 10.938829 5.570267 3.933316 4.414117 11.418250 9.815648 10.451092 3.034253 2.554391 12.353312 12.258684 6.855371 8.846891 6.087237 8.285465 2.409549 2.884394 10.527557 10.573298 0.000000 12.492965 0.990412 10.802675 4.051865 9.923852 5.185677 11.170915 5.272334 8.554767 6.196247 10.198744 5.343874 11.794975 2.728970 7.611357 6.393678 8.393875 7.307874 11.300938 2.022894 12.067981 11.150192 5.356815 6.054154 10.146565 11.257134 9.602194 4.831532 5.319489 6.410603 12.626140 12.302368 2.575149 3.070904 7.971999 5.771600 9.280800 7.497058 10.521034 10.983014 2.878067 2.393003 12.882177 0.000000 0.6455662 0.1199108 0.1133970 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= 235 235 235 236 236 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11875 LenP2D= 37277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 235 235 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.384230994494 -882.495971625250 -0.111740630756 -882.727363870369 -0.231392245119 -882.739016732890 -0.011652862520 -882.744257573233 -0.005240840343 -882.744373532064 -0.000115958831 -882.744392080514 -0.000018548450 -882.744394603946 -0.000002523433 -882.744220553461 0.000174050485 -882.744222939634 -0.000002386173 -882.744222368760 0.000000570873 -882.744223084131 -0.000000715370 -882.744223090081 -0.000000005950 -882.744223090359 -0.000000000278 -882.744223090461 -0.000000000102 -882.744223090425 0.000000000036 -882.744223090 16 8.791076212150e+02 -5.098157440172e+03 1.815583148261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. 3.09369632e-01 5.65755063e-01 2.17819644e-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 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023175242 -0.014767133 0.002000067 0.019089618 0.004609471 0.019194389 -0.007945810 -0.001534416 -0.001294211 0.007382829 0.002664639 -0.002601460 0.000901651 0.003627128 -0.004380140 -0.000425355 -0.003729781 -0.004431880 0.010434582 0.000912604 -0.009775541 -0.010314887 -0.000970817 -0.009667718 -0.009246958 0.002530916 -0.003738311 0.009377846 -0.002743828 -0.003797715 -0.003878516 0.003701831 0.006359567 0.005115388 -0.003349506 0.007335173 0.005236683 -0.007247906 -0.011015526 -0.007342655 0.003858878 -0.004733876 -0.000072464 0.003690308 0.001491030 0.005651248 0.005271407 0.000931099 -0.005893109 -0.005455544 0.000950709 0.000242727 -0.003772259 0.001334288 0.000560126 -0.001109602 -0.007810897 -0.002839741 -0.004666034 0.001584173 -0.008804998 0.003204818 0.007063154 0.003229163 -0.001256308 0.000060153 0.008755253 -0.002975380 0.007138505 -0.003368799 0.001209600 -0.000101765 0.002707080 0.002449969 0.000396674 -0.004922269 0.003035644 -0.000374777 0.000996368 -0.003771701 0.003369592 0.004280530 -0.002666090 -0.000477213 -0.001397519 0.003369142 0.002850545 -0.002896613 -0.002911099 0.000475283 0.003342379 -0.001794181 0.005008395 0.000082565 0.002474763 0.003960093 -0.001604610 0.001854564 0.002115710 -0.000474397 0.000501017 0.001846230 -0.001659670 0.005594676 -0.000266258 0.003541948 0.000734789 -0.001038988 -0.003409701 -0.000515097 -0.001087684 0.001650393 -0.005451528 -0.000314559 0.008107809 0.001772796 -0.000013601 0.005623053 0.006125380 0.000597105 -0.003777167 -0.001678929 -0.005213527 -0.006860644 -0.000953376 -0.004058421 -0.002920772 0.008209627 0.008487303 0.006922658 0.001916550 -0.008355165 0.023175242 0.005617929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.756685546254 -882.756709871030 -0.000024324776 -882.756709492890 0.000000378141 -882.756710084413 -0.000000591524 -882.756710092474 -0.000000008061 -882.756710096174 -0.000000003700 -882.756710096330 -0.000000000156 -882.756710096362 -0.000000000032 -882.756710096370 -0.000000000008 -882.756710096 9 8.783661662397e+02 -5.066270088800e+03 1.800116760101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. (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 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 -18.758884 -18.758648 -14.003349 -14.002832 -9.948103 -9.946905 -9.940348 -9.940030 -9.926445 -9.926029 -9.925277 -9.924432 -9.906890 -9.906604 -9.899436 -9.897097 -9.896514 -9.895579 -9.890929 -9.890658 -0.924446 -0.924335 -0.884089 -0.882914 -0.770020 -0.718308 -0.703498 -0.680790 -0.665261 -0.664222 -0.646668 -0.594114 -0.589031 -0.567491 -0.545465 -0.540814 -0.531982 -0.501173 -0.486421 -0.463544 -0.453996 -0.450318 -0.439350 -0.435300 -0.428131 -0.411617 -0.401493 -0.394637 -0.384949 -0.381178 -0.374138 -0.370128 -0.365091 -0.362196 -0.360474 -0.354757 -0.346098 -0.335044 -0.329590 -0.323196 -0.321983 -0.311278 -0.299255 -0.290361 -0.286723 -0.281167 -0.270146 -0.267989 -0.265794 -0.218392 -0.217843 -0.217512 -0.203878 -0.188946 -0.183426 -0.035920 -0.028890 0.030393 0.032765 0.050504 0.062677 0.069331 0.077083 0.087677 0.092490 0.094526 0.094984 0.102619 0.108955 0.113486 0.117165 0.122819 0.124858 0.133521 0.139975 0.141311 0.145021 0.147406 0.149679 0.153702 0.157748 0.161345 0.166214 0.172610 0.182567 0.184068 0.195726 0.198478 0.199924 0.201101 0.205064 0.206357 0.210990 0.216313 0.221798 0.224798 0.240211 0.252348 0.261263 0.265110 0.266998 0.267731 0.286236 0.289736 0.290977 0.299333 0.306702 0.311036 0.320602 0.322681 0.327522 0.339404 0.342783 0.347485 0.355063 0.357291 0.362186 0.369375 0.373544 0.383887 0.391395 0.393077 0.398032 0.403698 0.405978 0.412903 0.421252 0.425296 0.425868 0.436027 0.438571 0.442135 0.446007 0.455150 0.466646 0.484237 0.493577 0.496752 0.517401 0.523790 0.534494 0.546396 0.568608 0.578861 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85948 0.94864 0.90732 1.07398 1.11648 1.23964 0.32906 0.33792 0.49203 1.13237 0.85948 0.94824 0.90740 1.03371 1.15672 1.24030 0.28537 0.38241 0.49354 1.15975 0.83037 0.85938 0.87239 0.95518 1.06745 0.89373 0.14133 0.28887 0.10011 1.15976 0.83036 0.86018 0.86958 0.95245 1.06695 0.89480 0.14089 0.29144 0.10614 1.17434 0.81388 0.74018 0.51048 0.85878 0.83709 0.87376 -0.02706 -0.07767 0.07398 1.17434 0.81388 0.74027 0.51170 0.85759 0.83702 0.87429 -0.02592 -0.07343 0.06848 1.17431 0.81420 0.74679 0.62562 0.92263 0.89846 0.81688 0.20467 0.19894 0.10152 1.17432 0.81420 0.74663 0.62682 0.92366 0.89537 0.81879 0.20708 0.19760 0.10188 1.17439 0.81387 0.75535 0.43715 0.89363 0.92355 0.77148 -0.16779 -0.24693 0.21552 1.17439 0.81387 0.75558 0.43731 0.89448 0.92326 0.77042 -0.16814 -0.24757 0.21660 1.17420 0.81426 0.72207 0.73625 0.92568 0.87504 0.92408 0.22572 0.16520 0.23705 1.17420 0.81426 0.72190 0.73828 0.92870 0.87361 0.92376 0.22773 0.16307 0.23148 1.17437 0.81418 0.74081 0.62339 0.82943 0.94012 0.85814 0.14404 0.21822 0.06270 1.17437 0.81419 0.74062 0.62625 0.82437 0.94319 0.85984 0.14321 0.21761 0.06139 1.17436 0.81395 0.74629 0.57571 0.92091 0.93333 0.76461 0.03534 0.17560 0.26851 1.17436 0.81395 0.74750 0.59056 0.93821 0.92942 0.75155 0.09377 0.13639 0.24254 1.17436 0.81395 0.74760 0.59181 0.93878 0.92924 0.75096 0.09399 0.13547 0.24101 1.17436 0.81395 0.74651 0.57644 0.92073 0.93431 0.76361 0.03403 0.17606 0.26729 1.17443 0.81424 0.74769 0.59661 0.77520 0.97715 0.82555 0.07942 0.25710 0.07700 1.17443 0.81424 0.74657 0.60187 0.77423 0.97421 0.82981 0.08242 0.25487 0.07707 0.51214 0.27076 0.51415 0.24208 0.51205 0.26883 0.51427 0.24316 0.50922 0.26032 0.51180 0.27669 0.50919 0.25891 0.51127 0.26975 0.50909 0.25784 0.50925 0.26250 0.51175 0.23972 0.51367 0.33019 0.51350 0.27079 0.51281 0.29677 0.51881 0.25510 0.51113 0.21414 0.51089 0.21295 0.51859 0.25241 0.51547 0.28451 0.51525 0.24672 0.51767 0.25014 0.51324 0.27870 0.49159 0.17739 0.49117 0.17493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.436920 -0.439540 -0.168545 -0.172535 0.222251 0.221775 -0.504022 -0.506346 0.429792 0.429791 -0.799547 -0.796981 -0.405389 -0.405034 -0.408626 -0.418249 -0.417184 -0.407277 -0.324396 -0.329723 0.217096 0.243773 0.219116 0.242572 0.230458 0.211508 0.231900 0.218977 0.233068 0.228243 0.248530 0.156138 0.215708 0.190419 0.226095 0.274726 0.276163 0.228997 0.200014 0.238027 0.232188 0.208066 0.331021 0.333901 0.00000 1.18829917e-01 1.07877870e+00 -1.24626302e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3020 2.7420 -3.1677 4.2005 -111.6570 -113.3033 -134.1424 -9.3893 0.5856 8.2834 8.0439 6.3976 -14.4415 -9.3893 0.5856 8.2834 34.2619 -0.2069 -92.3490 5.1554 130.3252 -120.0377 1.3835 22.6426 -7.7253 1.1046 -9727.1566 -907.1422 -1634.2102 149.5096 98.6785 231.9475 1.7912 28.7000 61.6413 -1732.9320 -2341.7908 -376.0048 372.3610 19.9360 62.5933 0 -882.7567101 2.99E-9 1.206E-5 5.9804253,4.7564549,-10.7368802,-6.9806832,0.4353821,6.1584945 C01 [X(C16H24N2O2)] 0.1188299 1.0787787 -1.246263 @ 0.000006916 -0.000010192 -0.000023580 -0.000015163 -0.000001749 -0.000022640 -0.000007656 -0.000003629 -0.000014563 -0.000011258 0.000032360 -0.000027155 0.000038163 0.000009160 -0.000019206 -0.000021349 -0.000002138 0.000010457 -0.000009538 -0.000006736 0.000044727 0.000009420 -0.000015926 0.000014685 -0.000015380 -0.000001290 -0.000004255 0.000021001 0.000041977 0.000002541 -0.000014628 -0.000030632 0.000001010 -0.000002776 0.000013819 -0.000004184 -0.000020821 0.000004565 0.000014470 0.000029523 -0.000008729 0.000012792 -0.000009844 -0.000006645 0.000000077 -0.000008319 0.000000543 0.000015674 0.000015493 -0.000011939 -0.000001302 -0.000007633 -0.000010206 -0.000009737 -0.000010760 -0.000012980 0.000009977 0.000016210 -0.000011142 0.000005480 0.000002760 -0.000003714 -0.000005270 -0.000001867 0.000002629 -0.000005856 -0.000000395 0.000005292 -0.000000688 0.000001384 0.000000288 0.000001839 -0.000006217 -0.000003834 0.000006749 -0.000003533 -0.000003092 -0.000003532 -0.000007573 -0.000002806 0.000000115 -0.000001120 -0.000001886 0.000001649 0.000002165 0.000005489 -0.000008854 0.000014631 0.000002395 -0.000000194 0.000007869 -0.000000691 -0.000000580 0.000007458 -0.000010968 -0.000001855 -0.000008947 0.000003706 0.000002924 -0.000001759 0.000016498 0.000003133 0.000003238 0.000000040 0.000005522 0.000003219 -0.000006692 -0.000006847 0.000003264 0.000001703 -0.000002917 0.000000722 -0.000001448 0.000002445 -0.000003887 -0.000009906 -0.000010918 0.000010328 0.000001962 0.000004087 -0.000003603 0.000016154 -0.000005646 -0.000006853 0.000003251 0.000003144 0.000000497 -0.000004190 0.000010676 0.000006619 0.000021326 0.000005604 252.18339999999984 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211188 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11925.inp" -scrdir="/scratch/" chk=000211188-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 000211188 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000037 0.026295 0.008849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.811631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1505.0304554246 248 576 248 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.866824 0.000000 3.779175 10.224679 0.000000 10.229560 3.782955 7.631276 0.000000 4.716777 9.452366 1.528843 6.664208 0.000000 9.439322 4.683984 6.663293 1.530323 5.903998 0.000000 5.030509 10.673791 1.497660 7.670434 1.537755 6.741881 0.000000 10.668808 5.017472 7.666059 1.499111 6.738297 1.537066 7.484675 0.000000 5.702532 8.070151 2.545527 5.189362 1.514543 4.390130 2.620435 5.271510 0.000000 8.063694 5.687226 5.188751 2.545960 4.390109 1.514561 5.275236 2.617414 2.875943 0.000000 4.728642 9.829280 2.657229 7.214979 1.527975 6.741077 2.613334 7.466275 2.586102 5.265765 0.000000 9.792923 4.650206 7.213475 2.658562 6.740306 1.527902 7.469235 2.614985 5.265437 2.586281 7.741022 0.000000 2.491744 11.209011 1.481502 8.879498 2.623339 7.978430 2.562463 9.037408 3.839141 6.507232 3.079683 8.486754 0.000000 11.215877 2.491516 8.883122 1.483090 7.984502 2.619621 9.044549 2.558615 6.512165 3.839908 8.496503 3.070773 10.071332 0.000000 6.714575 7.253611 3.869494 4.271115 2.564332 3.847740 3.770815 4.501896 1.419836 2.462685 2.980872 5.033642 5.036590 5.621035 0.000000 7.811191 6.045209 4.999422 2.867399 3.860098 2.546379 4.949367 3.163462 2.464129 1.418552 4.381925 3.876411 6.236818 4.247086 1.409716 0.000000 6.023453 7.789972 2.866481 4.999841 2.545599 3.859715 3.167097 4.946219 1.418521 2.464187 3.875685 4.381103 4.240233 6.237890 2.430346 2.810253 0.000000 7.225884 6.679465 4.270209 3.869679 3.847153 2.563681 4.505761 3.768236 2.462573 1.419804 5.033198 2.979969 5.613231 5.034958 2.808870 2.430256 1.409701 0.000000 1.471002 10.678689 2.473451 8.832741 3.370999 8.010241 3.842522 9.219312 4.252999 6.614885 3.625655 8.410013 1.541308 9.869446 5.313088 6.388164 4.561236 5.778008 0.000000 10.688990 1.471265 8.839104 2.474083 8.023135 3.359100 9.230726 3.836709 6.624806 4.251536 8.431959 3.595772 9.871963 1.541154 5.796118 4.576260 6.386824 5.304637 9.439964 0.000000 5.149734 11.612513 2.239661 8.574578 2.260272 7.727613 1.101464 8.381212 3.547600 6.258601 2.754810 8.524322 2.750791 9.971239 4.528283 5.791336 4.248992 5.575089 4.184571 10.163637 0.000000 5.891014 10.636803 2.207512 7.465303 2.286003 6.416818 1.095828 7.082887 2.821934 5.042860 3.541571 7.068617 3.429169 8.858007 3.962287 4.925909 2.995654 4.187098 4.667922 9.191599 1.854392 0.000000 11.600004 5.118804 8.570109 2.240298 7.723725 2.259407 8.380719 1.101279 6.254817 3.544973 8.521031 2.757466 9.963355 2.741708 5.571064 4.245418 5.788370 4.526100 10.149772 4.170836 9.293281 7.891862 0.000000 10.639006 5.896579 7.457605 2.209046 6.409978 2.284985 7.079728 1.095914 5.035776 2.816748 7.062269 3.542569 8.849642 3.428958 4.179506 2.988637 4.920030 3.957656 9.181293 4.669885 7.889408 6.666713 1.854627 0.000000 5.806605 9.869304 3.523010 7.057280 2.176153 6.726786 3.061066 7.234306 2.909085 5.316700 1.104981 7.883559 4.087162 8.385895 2.890894 4.250719 4.298789 5.309050 4.729251 8.458404 3.074534 3.823564 8.297512 6.694375 0.000000 4.280939 10.877754 2.802506 8.314036 2.190954 7.801324 2.759056 8.539644 3.532109 6.310450 1.103426 8.749450 2.735667 9.591931 4.072316 5.476328 4.702437 5.959515 3.438087 9.494226 2.516257 3.815530 9.584153 8.116424 1.772361 0.000000 4.570396 9.238339 3.189012 6.973026 2.188168 6.627939 3.530474 7.443480 2.835921 5.211631 1.105265 7.608675 3.452309 8.140977 2.993179 4.281574 4.081740 5.102112 3.513080 7.898730 3.790447 4.428060 8.518987 7.148486 1.786878 1.791937 0.000000 10.835593 4.170993 8.311723 2.800923 7.800010 2.191825 8.544661 2.769509 6.309522 3.532060 8.747533 1.103044 9.579871 2.714776 5.958756 4.701956 5.475726 4.072151 9.467092 3.385930 9.589779 8.126913 2.532773 3.826788 8.838703 9.776481 8.578875 0.000000 9.185656 4.498895 6.960051 3.195699 6.617143 2.187806 7.434487 3.533388 5.201997 2.830054 7.600542 1.105022 8.118477 3.457688 5.096716 4.078825 4.268849 2.980321 7.864049 3.494970 8.510279 7.142148 3.796216 4.427733 7.880261 8.574333 7.360812 1.788961 0.000000 9.836516 5.720752 7.067691 3.521783 6.736297 2.176168 7.247356 3.055813 5.326304 2.915975 7.893116 1.105074 8.388354 4.072425 5.316742 4.304670 4.261621 2.901702 8.446994 4.698745 8.310778 6.709839 3.065647 3.819040 8.058226 8.849407 7.897525 1.773465 1.786887 0.000000 2.705075 11.996446 2.096171 9.642316 3.482280 8.625688 2.994110 9.701405 4.629479 7.189277 4.098602 9.009073 1.105952 10.832944 5.924178 7.065720 4.795024 6.149681 2.166176 10.669278 3.093362 3.647851 10.570055 9.529723 5.042945 3.682233 4.549428 10.108766 8.638134 8.795077 0.000000 2.757042 11.783296 2.192149 9.375416 2.847775 8.592182 2.759357 9.544656 4.273378 7.088664 2.791167 9.245822 1.118639 10.608749 5.299649 6.615580 4.954083 6.341935 2.187685 10.428439 2.531120 3.774238 10.516372 9.255775 3.706972 2.079439 3.262934 10.330461 8.932404 9.192539 1.787813 0.000000 12.008043 2.751864 9.639862 2.090239 8.624383 3.476590 9.701676 2.986510 7.187003 4.624926 9.010184 4.093635 10.828186 1.109409 6.148476 4.792932 7.061954 5.919193 10.664812 2.179253 10.570519 9.531824 3.083824 3.641741 8.782954 10.111468 8.652920 3.671678 4.557937 5.030541 11.633602 11.286828 0.000000 11.784197 2.711905 9.384094 2.198056 8.601419 2.852324 9.555137 2.758388 7.097454 4.280264 9.257180 2.795549 10.612816 1.113688 6.351388 4.962835 6.623025 5.305815 10.428016 2.175677 10.526879 9.267604 2.524204 3.773650 9.190631 10.344025 8.956303 2.073365 3.284881 3.700180 11.297106 11.227257 1.785785 0.000000 6.843941 7.721904 4.263829 4.855768 2.790591 4.706291 4.042549 5.170201 2.186798 3.442394 2.623328 5.990124 5.244078 6.165634 1.095372 2.160495 3.431812 3.903964 5.540941 6.300340 4.573875 4.413534 6.262466 4.722202 2.239554 3.696877 2.582289 6.852441 6.064318 6.338701 6.214129 5.282202 6.543937 7.004656 0.000000 8.648599 5.575073 5.987316 2.425254 4.746039 2.723606 5.878205 2.942163 3.458505 2.161845 5.017774 4.189453 7.165017 3.744574 2.183618 1.095099 3.904919 3.416910 7.265154 4.150930 6.636661 5.888349 4.033739 2.708099 4.723471 6.117911 4.822889 4.812834 4.483655 4.781656 8.044981 7.455692 4.078029 4.608600 2.496045 0.000000 5.530839 8.616036 2.424326 5.987528 2.722627 4.745334 2.945851 5.875235 2.162006 3.458488 4.188383 5.016373 3.734595 7.164656 3.417108 3.904940 1.095124 2.183517 4.127194 7.259750 4.037596 2.715071 6.633902 5.882903 4.778272 4.813558 4.482666 6.117011 4.807941 4.734936 4.078978 4.599768 8.040810 7.462541 4.331860 4.999335 0.000000 7.673611 6.783706 4.854923 4.263229 4.705590 2.789005 5.174443 4.040601 3.442291 2.186359 5.989423 2.621088 6.155366 5.238107 3.903815 3.431432 2.160554 1.095219 6.274368 5.521620 6.267127 4.730435 4.572548 4.410377 6.331709 6.853393 6.067945 3.696613 2.564964 2.251795 6.543962 6.994714 6.207477 5.285934 4.998993 4.331279 2.496100 0.000000 2.140472 9.950902 2.755431 8.210262 3.134831 7.546067 4.018211 8.726320 3.879952 6.163221 3.092450 8.064464 2.193189 9.215103 4.708016 5.779592 4.404478 5.535236 1.110339 8.722380 4.398881 4.902918 9.702604 8.687447 4.174953 3.083350 2.688343 9.089828 7.517943 8.236616 3.095370 2.560214 9.955245 9.856773 4.826042 6.559163 4.235897 6.160899 0.000000 2.052313 10.289508 2.701772 8.590405 3.753333 7.660192 4.190338 8.967266 4.324893 6.351943 4.332102 7.871312 2.176630 9.553406 5.459798 6.357256 4.289787 5.385992 1.100677 9.094916 4.734967 4.817406 9.830699 9.041860 5.417176 4.331846 4.192747 8.916995 7.250601 7.864283 2.495218 3.099375 10.425367 10.017701 5.881314 7.288962 3.722909 5.716254 1.793624 0.000000 10.027597 2.047677 8.292484 2.792462 7.639739 3.158533 8.811913 4.033093 6.251618 3.940294 8.173391 3.063572 9.294409 2.189031 5.635420 4.495523 5.844982 4.755707 8.797236 1.101923 9.792714 8.764905 4.384296 4.934676 8.334263 9.204933 7.641468 3.000993 2.674203 4.147086 10.032473 9.938362 3.099384 2.518504 6.271713 4.332367 6.615422 4.845425 8.151131 8.354423 0.000000 10.227258 2.146403 8.512832 2.665412 7.594282 3.686565 8.901375 4.157256 6.282394 4.250618 7.819729 4.253270 9.472066 2.179486 5.332311 4.235984 6.273655 5.373033 9.012124 1.109006 9.769456 8.977158 4.708499 4.792736 7.809551 8.870727 7.211103 4.253571 4.110868 5.339163 10.344174 9.936242 2.537503 3.094919 5.678663 3.692433 7.199879 5.787520 8.204177 8.778073 1.794035 0.000000 0.990668 12.313242 4.083556 10.597017 4.832173 9.894377 5.146010 11.046920 5.965728 8.477466 4.555944 10.373420 2.709549 11.623654 6.880286 8.069557 6.488154 7.738051 2.024662 11.114466 5.079742 6.104830 12.020446 10.938829 5.570267 3.933317 4.414117 11.418249 9.815648 10.451092 3.034253 2.554391 12.353311 12.258685 6.855371 8.846891 6.087237 8.285464 2.409549 2.884394 10.527556 10.573298 0.000000 12.492965 0.990412 10.802675 4.051866 9.923852 5.185678 11.170915 5.272335 8.554767 6.196247 10.198745 5.343874 11.794975 2.728970 7.611357 6.393679 8.393875 7.307874 11.300938 2.022894 12.067981 11.150192 5.356815 6.054153 10.146565 11.257134 9.602194 4.831532 5.319489 6.410604 12.626140 12.302368 2.575150 3.070904 7.971999 5.771600 9.280800 7.497057 10.521034 10.983014 2.878067 2.393003 12.882177 0.000000 C16H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,12,15,17,16,18,13,14,19,20,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,13.3,14.3/rA:44OONNCCCCC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s5;s6;s3;s4;s9;s10s15;s9;s10s17;s1s13;s2s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6455661 0.1199108 0.1133970 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= 14196 NPrTT= 71368 LenC2= 11875 LenP2D= 37277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.417027913449 -882.519979650817 -0.102951737368 -882.736951091610 -0.216971440793 -882.750105086197 -0.013153994586 -882.756593856881 -0.006488770684 -882.756769918555 -0.000176061674 -882.756789554232 -0.000019635677 -882.756792517688 -0.000002963457 -882.756772840023 0.000019677665 -882.756775209873 -0.000002369850 -882.756774364697 0.000000845176 -882.756775432079 -0.000001067382 -882.756775437446 -0.000000005367 -882.756775437719 -0.000000000273 -882.756775437764 -0.000000000046 -882.756775437778 -0.000000000014 -882.756775438 16 8.783659258328e+02 -5.066269842629e+03 1.800116685933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 710000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.73D+02 9.18D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.99D+01 1.43D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.88D-01 3.36D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.57D-05 1.26D-03. 70 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.59D-09 6.29D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.84D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.78D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.665 0.284 150.314 -2.083 -0.286 171.550 409.035 0.534 239.093 -14.059 -3.344 337.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4839.800S 2017-11-20T04:38:16.000+01:00 -18.75888 -18.75865 -14.00336 -14.00284 -9.94810 -9.94691 -9.94035 -9.94003 -9.92645 -9.92603 -9.92528 -9.92443 -9.90689 -9.90660 -9.89944 -9.89710 -9.89651 -9.89558 -9.89093 -9.89066 -0.92445 -0.92434 -0.88409 -0.88292 -0.77002 -0.71831 -0.70350 -0.68079 -0.66526 -0.66422 -0.64667 -0.59412 -0.58903 -0.56749 -0.54547 -0.54081 -0.53198 -0.50117 -0.48642 -0.46355 -0.45400 -0.45032 -0.43935 -0.43530 -0.42813 -0.41162 -0.40149 -0.39464 -0.38495 -0.38118 -0.37414 -0.37013 -0.36509 -0.36220 -0.36047 -0.35476 -0.34610 -0.33505 -0.32959 -0.32319 -0.32198 -0.31128 -0.29925 -0.29036 -0.28673 -0.28117 -0.27015 -0.26799 -0.26579 -0.21839 -0.21784 -0.21751 -0.20388 -0.18895 -0.18343 -0.03592 -0.02889 0.03039 0.03276 0.05051 0.06268 0.06933 0.07708 0.08767 0.09249 0.09452 0.09498 0.10262 0.10895 0.11349 0.11716 0.12282 0.12486 0.13352 0.13997 0.14131 0.14501 0.14740 0.14968 0.15369 0.15775 0.16134 0.16621 0.17261 0.18257 0.18407 0.19573 0.19848 0.19992 0.20110 0.20507 0.20635 0.21099 0.21631 0.22179 0.22480 0.24020 0.25235 0.26126 0.26510 0.26701 0.26773 0.28623 0.28972 0.29097 0.29934 0.30670 0.31102 0.32059 0.32269 0.32752 0.33940 0.34278 0.34748 0.35505 0.35727 0.36218 0.36938 0.37354 0.38390 0.39139 0.39307 0.39806 0.40370 0.40597 0.41290 0.42125 0.42530 0.42588 0.43603 0.43857 0.44215 0.44601 0.45515 0.46666 0.48424 0.49356 0.49677 0.51741 0.52378 0.53450 0.54641 0.56861 0.57887 0.60374 0.62961 0.63190 0.65112 0.65286 0.66679 0.67634 0.69251 0.70550 0.72575 0.73653 0.74202 0.76516 0.77224 0.78531 0.82196 0.83380 0.84756 0.85163 0.87087 0.88343 0.88507 0.90311 0.91453 0.91727 0.94052 0.94479 0.95810 0.96799 0.97652 0.98669 1.00141 1.01384 1.04644 1.06286 1.06594 1.07464 1.08815 1.09727 1.10519 1.11201 1.11691 1.12381 1.14992 1.15676 1.17150 1.18304 1.19708 1.21426 1.21886 1.23300 1.24165 1.30334 1.30929 1.33261 1.34043 1.36665 1.37484 1.44189 1.47891 1.49712 1.53370 1.63967 1.64507 22.33779 22.48012 22.48599 22.52946 22.56238 22.58968 22.59735 22.60384 22.61735 22.62835 22.63506 22.64253 22.71562 22.72724 22.77091 22.80879 31.52967 31.53351 41.47752 41.47768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.436918 -0.439540 -0.168536 -0.172507 0.222041 0.221604 -0.503957 -0.506289 0.429752 0.429762 -0.799528 -0.797031 -0.405383 -0.405046 -0.408590 -0.418239 -0.417145 -0.407263 -0.324392 -0.329749 0.217116 0.243760 0.219133 0.242567 0.230464 0.211508 0.231909 0.219000 0.233088 0.228262 0.248535 0.156151 0.215710 0.190439 0.226094 0.274774 0.276196 0.229002 0.200015 0.238027 0.232197 0.208083 0.331022 0.333902 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 O O N N C C C C C C C C C C C C C C C C -0.105896 -0.105638 -0.168536 -0.172507 0.222041 0.221604 -0.043081 -0.044589 0.429752 0.429762 -0.125647 -0.116682 -0.000696 0.001103 -0.182496 -0.143465 -0.140949 -0.178261 0.113650 0.110531 0.00000 -7.54852335e-02 -1.23384271e+00 1.09684238e+00 2.74664898e+02 2.84109754e-01 1.50314391e+02 -2.08297562e+00 -2.86361338e-01 1.71550225e+02 -0.0001 0.0008 0.0008 6.3649 7.3653 15.5238 20.5208 32.3865 51.5162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4176 32.3731 51.4459 52.1107 77.3096 78.3914 92.5002 92.7762 97.9875 118.2016 180.2958 195.8467 222.8731 229.1376 235.5558 272.1165 278.8123 296.9300 309.8240 320.7034 331.4334 355.3479 370.6889 388.8931 391.1535 410.9523 411.1254 442.9268 461.9361 466.3198 499.7433 530.8898 574.3973 593.4955 635.2662 685.3894 693.8806 727.3580 758.8909 801.0831 809.0116 814.0948 821.5710 857.5455 860.4109 908.6621 909.5676 934.9141 935.8326 965.0714 967.8202 977.6169 991.1126 1009.2576 1029.4212 1030.6278 1046.4768 1049.4717 1054.8140 1060.4974 1078.2699 1081.4668 1088.2603 1092.2154 1102.2513 1109.1029 1124.6621 1142.7006 1145.0211 1160.0914 1162.6599 1196.1026 1263.5365 1268.7208 1279.6268 1280.6906 1295.5500 1301.3569 1312.0016 1313.1900 1322.6365 1344.4195 1347.4679 1367.7729 1379.9480 1381.7258 1391.9398 1395.6922 1410.5384 1460.1784 1460.7860 1470.5822 1471.6475 1473.3535 1474.5956 1480.6041 1480.8458 1497.9676 1498.3298 1507.4553 1571.4109 1624.4162 2871.6710 2922.5996 2970.5175 2985.4809 2986.2716 2987.3511 2999.0891 3034.5975 3036.4128 3036.7189 3071.6130 3072.3985 3086.7522 3090.5513 3091.5225 3103.0800 3133.0025 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