Gaussian 09 GINC-KIMIK2123 CBGUSER 000037395 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 339.7340999999997 0 1 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25493.inp" -scrdir="/scratch/" chk=000037395.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037395 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 35 32 16 14 14 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 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 2 2 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 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 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 R47 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 24 24 24 23 14 22 18 24 6 9 27 11 12 7 8 11 13 12 15 10 25 26 14 28 29 16 17 18 30 31 32 20 33 19 34 21 35 19 36 21 37 38 23 39 40 41 42 43 44 45 1.7813 1.8167 1.8072 1.3601 1.4273 1.4212 1.4244 1.0114 1.3472 1.3471 1.3986 1.3985 1.405 1.4059 1.405 1.4058 1.5277 1.096 1.096 1.5282 1.0983 1.0978 1.3924 1.3924 1.3917 1.0858 1.0944 1.095 1.3916 1.068 1.3971 1.0887 1.397 1.0886 1.389 1.0846 1.3891 1.0864 1.086 1.522 1.095 1.0954 1.0944 1.095 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 14 18 6 6 9 11 4 4 7 6 6 11 6 6 12 4 4 4 10 10 25 9 9 9 14 14 28 5 5 7 5 5 8 7 7 18 2 2 2 10 10 31 8 8 20 11 11 19 12 12 21 3 3 13 16 16 18 15 15 21 17 17 20 2 2 2 23 23 39 1 1 1 22 22 41 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 24 9 27 27 12 7 8 8 11 13 13 12 15 15 10 25 26 25 26 26 14 28 29 28 29 29 7 16 16 8 17 17 18 30 30 10 31 32 31 32 32 20 33 33 19 34 34 21 35 35 13 19 19 18 36 36 21 37 37 20 38 38 23 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 98.3198 117.1026 122.5284 118.8677 118.5215 120.0844 119.7296 119.7012 120.5692 117.7817 121.7746 120.4437 117.7784 121.7725 120.4491 110.7769 113.7963 110.6036 101.2955 103.3768 115.9867 112.2707 109.0732 108.7136 109.5376 110.0249 107.0772 121.8887 120.054 118.0573 121.8976 120.054 118.0484 120.3715 122.6096 117.0143 110.6246 108.0509 108.8423 110.7837 110.0 108.4732 120.3728 131.0749 107.101 121.6497 119.7057 118.6445 121.6583 119.7723 118.5692 120.2628 120.2218 119.5154 119.9623 116.1469 123.8908 119.5162 120.5547 119.8696 119.9553 119.9351 120.1063 112.4528 108.6838 109.0254 108.7179 109.9629 107.8848 112.1596 107.16 107.9074 110.0041 111.5381 107.8762 111.5318 111.5307 107.1793 112.2465 107.0048 107.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 22 22 22 14 14 14 24 24 18 18 18 9 9 27 27 6 6 6 27 27 27 12 12 11 11 4 4 8 8 4 4 7 7 6 6 13 13 6 6 11 11 6 6 15 15 6 6 12 12 4 4 4 25 25 25 26 26 26 9 9 9 28 28 28 29 29 29 5 5 7 7 5 5 8 8 7 7 30 30 8 8 33 33 11 11 34 34 12 12 35 35 3 3 13 13 15 15 37 37 2 2 2 39 39 39 40 40 40 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 14 14 14 22 22 22 18 18 24 24 24 6 6 6 6 9 9 9 9 9 9 11 11 12 12 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 10 31 32 23 39 40 13 19 43 44 45 7 8 7 8 10 25 26 10 25 26 7 16 8 17 11 13 11 13 12 15 12 15 5 16 5 16 18 30 18 30 5 17 5 17 20 33 20 33 14 28 29 14 28 29 14 28 29 2 31 32 2 31 32 2 31 32 19 34 19 34 21 35 21 35 3 19 3 19 21 37 21 37 18 36 18 36 20 38 20 38 16 36 16 36 17 38 17 38 1 41 42 1 41 42 1 41 42 -179.9989 -58.571 59.0324 -176.5013 -56.084 61.2728 -179.9843 -0.0036 63.1963 -63.1872 -179.9924 -160.0303 20.0077 23.3214 -156.6406 149.7626 36.4177 -96.2216 -33.5781 -146.923 80.4378 0.0058 -179.9966 -0.0012 179.9959 -179.9682 0.0315 -0.0066 179.9931 179.9724 -0.0357 0.0108 -179.9973 -0.0019 -179.9996 179.9985 0.0008 179.9946 0.8004 -0.0057 -179.1999 -0.007 179.9959 -179.999 0.0039 -179.9975 15.6533 -0.0058 -164.355 -60.2089 61.3903 177.8254 60.8458 -177.555 -61.1199 -178.7048 -57.1057 59.3294 179.8796 60.0798 -59.8413 58.5463 -61.2535 178.8254 -58.9043 -178.704 61.3749 -179.9966 0.0024 0.0012 -179.9999 -179.9967 -0.1454 0.0005 179.8518 179.9895 0.0087 -0.7725 179.2468 0.0033 -177.1875 167.7181 -9.4726 0.0018 -179.9931 -179.9971 0.008 -0.003 179.3376 -179.856 -0.5154 -179.9875 0.0069 -0.0067 179.9877 0.0011 -179.3384 177.2113 -2.1281 -61.9703 178.8669 59.2054 177.632 58.4693 -61.1922 59.7237 -59.439 -179.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 15323 LenP2D= 46612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00246 0.00264 0.00329 0.00391 0.00481 0.00825 0.01332 0.01650 0.01754 0.01929 0.02059 0.02075 0.02098 0.02103 0.02123 0.02137 0.02155 0.02159 0.02161 0.02174 0.02184 0.02195 0.02201 0.02210 0.02219 0.02220 0.02243 0.02282 0.02578 0.03556 0.04490 0.04826 0.04853 0.05043 0.05214 0.05607 0.05651 0.05719 0.05816 0.08363 0.09227 0.09991 0.10711 0.11135 0.11205 0.12198 0.12866 0.13584 0.13765 0.14737 0.15427 0.15860 0.15984 0.15991 0.15994 0.16000 0.16001 0.16006 0.16012 0.16059 0.16122 0.16147 0.21244 0.21802 0.21967 0.22040 0.22068 0.22208 0.22421 0.22579 0.22934 0.23377 0.23853 0.24513 0.24844 0.24925 0.24999 0.25025 0.25157 0.25292 0.25636 0.26579 0.28649 0.29598 0.30136 0.30464 0.33884 0.33910 0.34054 0.34090 0.34174 0.34199 0.34206 0.34226 0.34243 0.34247 0.34282 0.34300 0.34313 0.34969 0.34989 0.35219 0.35283 0.35315 0.35479 0.36235 0.37621 0.39684 0.40638 0.41408 0.41607 0.41934 0.42201 0.43686 0.44744 0.44912 0.45587 0.45658 0.45821 0.46335 0.46868 0.46896 0.47101 0.50630 0.53796 0.54218 0.54835 0.86775 RFO step: Lambda=-9.97574125D-08. 1 2 3 0.00234199 0.00000153 0.00000000 0.00000100 0.00000054 0.00000054 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 R47 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 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.57215 3.58336 3.58035 2.65630 2.76872 2.63851 2.79369 1.93054 2.59338 2.58863 2.73248 2.71579 2.75287 2.70578 2.76323 2.72308 2.92700 2.08592 2.09669 2.90725 2.09610 2.09246 2.71504 2.72261 2.64262 2.07082 2.08728 2.08806 2.63182 2.06590 2.62906 2.06780 2.62810 2.06820 2.71455 2.06725 2.71401 2.07030 2.07055 2.87409 2.09232 2.08424 2.08093 2.07916 2.09234 2.09250 2.07839 1.69906 2.05916 2.21587 2.02179 1.98706 2.04543 2.07950 2.13928 2.06427 2.05999 2.15142 2.07150 2.06336 2.15918 2.05928 1.93938 1.89690 1.93903 1.91401 1.89757 1.87582 1.96469 1.91559 1.89026 1.91517 1.91737 1.85754 2.16632 2.05027 2.06637 2.16203 2.04683 2.07391 2.11391 2.13877 2.03050 1.90882 1.88254 1.89648 1.93961 1.93559 1.89955 2.11813 2.08750 2.07627 2.12820 2.03587 2.11911 2.11569 2.03614 2.13105 2.02041 2.15986 2.10287 2.08288 2.09221 2.10806 2.10103 2.09294 2.08907 2.09395 2.09957 2.08925 1.94828 1.87515 1.90248 1.88869 1.94417 1.90332 1.94791 1.83170 1.84276 1.94101 1.96227 1.93161 1.94493 1.94595 1.83186 1.91395 1.91289 1.91253 -2.98000 -0.86847 1.18806 -2.86977 -0.80176 1.25839 -3.13565 0.01654 1.06879 -1.07613 3.13787 -2.45200 0.70761 0.30422 -2.81936 2.17843 0.07079 -1.98962 -0.58425 -2.69189 1.53088 0.06122 -3.10386 -0.00429 3.10604 3.10846 -0.00753 -0.05037 3.11682 -3.05838 0.14072 0.10108 -2.98300 -0.03398 3.13130 3.08321 -0.03469 -3.13016 0.01583 0.03719 -3.10000 -0.07751 3.09579 3.00991 -0.09997 -3.12747 0.06943 0.07151 -3.01478 -1.15714 0.98140 3.00261 0.94039 3.07893 -1.18304 2.98677 -1.15787 0.86334 3.09305 1.01656 -1.09889 0.95427 -1.12222 3.04552 -1.08217 3.12452 1.00908 -3.10970 0.03360 0.00978 -3.13010 -3.05511 0.06076 0.05686 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-0.00002 0.00004 -0.00026 -0.00020 0.00017 0.00010 0.00021 0.00013 0.00018 0.00013 0.00021 0.00016 -0.00025 -0.00017 -0.00018 -0.00010 -0.00026 -0.00021 -0.00032 -0.00027 0.00024 0.00050 0.00011 0.00039 0.00065 0.00026 0.00028 0.00053 0.00014 0.00044 0.00023 0.00030 0.00007 0.00009 -0.00008 -0.00020 0.00000 0.00014 0.00001 -0.00003 -0.00012 -0.00007 0.00003 -0.00009 0.00004 0.00004 -0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00002 0.00009 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 0.00007 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00018 -0.00003 -0.00014 0.00019 0.00031 -0.00001 0.00011 -0.00016 0.00005 -0.00002 -0.00006 0.00008 0.00002 -0.00013 0.00009 -0.00001 -0.00010 0.00009 -0.00001 0.00012 -0.00009 -0.00015 0.00001 0.00014 -0.00008 0.00011 -0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00008 -0.00004 -0.00010 -0.00018 0.00027 -0.00004 0.00000 -0.00011 -0.00010 0.00006 0.00018 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0.00013 -0.00012 -0.00002 0.00029 0.00019 0.00031 0.00021 0.00014 0.00009 0.00022 0.00016 -0.00060 -0.00050 -0.00041 -0.00031 -0.00038 -0.00033 -0.00049 -0.00044 0.00003 0.00030 -0.00023 0.00021 0.00049 -0.00004 0.00002 0.00030 -0.00023 3.57259 3.58359 3.58064 2.65637 2.76881 2.63843 2.79348 1.93053 2.59352 2.58863 2.73244 2.71567 2.75280 2.70581 2.76314 2.72312 2.92704 2.08589 2.09672 2.90719 2.09613 2.09247 2.71502 2.72269 2.64261 2.07079 2.08722 2.08806 2.63180 2.06597 2.62910 2.06779 2.62810 2.06820 2.71456 2.06725 2.71412 2.07031 2.07055 2.87406 2.09231 2.08421 2.08091 2.07914 2.09234 2.09249 2.07839 1.69924 2.05912 2.21574 2.02198 1.98737 2.04542 2.07961 2.13912 2.06432 2.05997 2.15137 2.07158 2.06338 2.15905 2.05937 1.93937 1.89680 1.93912 1.91400 1.89769 1.87573 1.96454 1.91561 1.89040 1.91509 1.91748 1.85752 2.16627 2.05030 2.06638 2.16199 2.04691 2.07387 2.11381 2.13859 2.03077 1.90878 1.88255 1.89637 1.93951 1.93565 1.89973 2.11803 2.08749 2.07636 2.12813 2.03595 2.11910 2.11565 2.03615 2.13109 2.02039 2.15986 2.10288 2.08293 2.09216 2.10806 2.10104 2.09298 2.08901 2.09397 2.09960 2.08920 1.94814 1.87499 1.90249 1.88884 1.94428 1.90333 1.94766 1.83149 1.84265 1.94122 1.96236 1.93184 1.94492 1.94591 1.83180 1.91402 1.91289 1.91256 -2.97795 -0.86656 1.19013 -2.86904 -0.80102 1.25907 -3.13567 0.01670 1.06890 -1.07607 3.13795 -2.45082 0.70877 0.30664 -2.81695 2.17631 0.06875 -1.99154 -0.58758 -2.69514 1.52776 0.06161 -3.10366 -0.00383 3.10626 3.10903 -0.00707 -0.04979 3.11730 -3.05819 0.14119 0.10126 -2.98256 -0.03489 3.13058 3.08239 -0.03532 -3.12953 0.01721 0.03772 -3.09872 -0.07826 3.09529 3.00890 -0.10073 -3.12720 0.06985 0.07205 -3.01409 -1.15752 0.98082 3.00209 0.93987 3.07821 -1.18371 2.98620 -1.15864 0.86262 3.09305 1.01664 -1.09901 0.95441 -1.12200 3.04554 -1.08202 3.12475 1.00911 -3.10930 0.03398 0.01002 -3.12989 -3.05445 0.06135 0.05729 -3.11010 3.13802 -0.01398 -0.00842 3.12276 0.00289 -3.11990 3.08938 -0.03341 0.01395 -3.13630 -3.12940 0.00353 0.01849 3.12915 -3.09589 0.01477 3.11800 -0.01486 -0.01232 3.13801 -0.04983 3.12251 3.07300 -0.03784 -1.14618 3.09824 0.92054 3.07728 1.03851 -1.13919 0.98503 -1.05374 3.05175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.008284 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855328e-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 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 22 23 23 24 24 24 23 14 22 18 24 6 9 27 11 12 7 8 11 13 12 15 10 25 26 14 28 29 16 17 18 30 31 32 20 33 19 34 21 35 19 36 21 37 38 23 39 40 41 42 43 44 45 1.8903 1.8962 1.8946 1.4057 1.4651 1.3962 1.4784 1.0216 1.3724 1.3698 1.446 1.4371 1.4568 1.4318 1.4622 1.441 1.5489 1.1038 1.1095 1.5384 1.1092 1.1073 1.4367 1.4407 1.3984 1.0958 1.1045 1.105 1.3927 1.0932 1.3912 1.0942 1.3907 1.0944 1.4365 1.0939 1.4362 1.0956 1.0957 1.5209 1.1072 1.1029 1.1012 1.1002 1.1072 1.1073 1.0998 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 14 18 6 6 9 11 4 4 7 6 6 11 6 6 12 4 4 4 10 10 25 9 9 9 14 14 28 5 5 7 5 5 8 7 7 18 2 2 2 10 10 31 8 8 20 11 11 19 12 12 21 3 3 13 16 16 18 15 15 21 17 17 20 2 2 2 23 23 39 1 1 1 22 22 41 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 24 9 27 27 12 7 8 8 11 13 13 12 15 15 10 25 26 25 26 26 14 28 29 28 29 29 7 16 16 8 17 17 18 30 30 10 31 32 31 32 32 20 33 33 19 34 34 21 35 35 13 19 19 18 36 36 21 37 37 20 38 38 23 39 40 39 40 40 22 41 42 41 42 42 43 44 45 44 45 45 97.3491 117.981 126.9602 115.84 113.8503 117.1946 119.1465 122.5716 118.2741 118.0285 123.2675 118.6882 118.2216 123.7118 117.988 111.1181 108.6844 111.0983 109.6648 108.7229 107.4767 112.5684 109.7555 108.3041 109.731 109.8575 106.4291 124.1208 117.4716 118.3944 123.8752 117.2748 118.8265 121.1179 122.5426 116.3391 109.3673 107.8619 108.6602 111.1315 110.901 108.836 121.3597 119.6047 118.9613 121.937 116.6467 121.4162 121.2202 116.6624 122.1002 115.7608 123.7509 120.4855 119.3402 119.8747 120.7832 120.3803 119.9164 119.6947 119.9748 120.2963 119.7054 111.6284 107.4381 109.0038 108.2138 111.3926 109.0519 111.6071 104.9485 105.5825 111.2115 112.4299 110.6731 111.4364 111.4947 104.9577 109.6612 109.6004 109.5797 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 22 22 22 14 14 14 24 24 18 18 18 9 9 27 27 6 6 6 27 27 27 12 12 11 11 4 4 8 8 4 4 7 7 6 6 13 13 6 6 11 11 6 6 15 15 6 6 12 12 4 4 4 25 25 25 26 26 26 9 9 9 28 28 28 29 29 29 5 5 7 7 5 5 8 8 7 7 30 30 8 8 33 33 11 11 34 34 12 12 35 35 3 3 13 13 15 15 37 37 2 2 2 39 39 39 40 40 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 14 14 14 22 22 22 18 18 24 24 24 6 6 6 6 9 9 9 9 9 9 11 11 12 12 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 10 31 32 23 39 40 13 19 43 44 45 7 8 7 8 10 25 26 10 25 26 7 16 8 17 11 13 11 13 12 15 12 15 5 16 5 16 18 30 18 30 5 17 5 17 20 33 20 33 14 28 29 14 28 29 14 28 29 2 31 32 2 31 32 2 31 32 19 34 19 34 21 35 21 35 3 19 3 19 21 37 21 37 18 36 18 36 20 38 20 38 16 36 16 36 17 38 17 38 1 41 42 1 41 42 1 41 -170.7412 -49.7596 68.0711 -164.4256 -45.9373 72.1005 -179.6594 0.9476 61.2372 -61.6577 179.787 -140.4891 40.543 17.4304 -161.5374 124.815 4.0558 -113.9971 -33.4749 -154.234 87.7131 3.5079 -177.8381 -0.2458 177.963 178.1015 -0.4317 -2.8862 178.5806 -175.2322 8.0629 5.7914 -170.9135 -1.947 179.4105 176.655 -1.9875 -179.3451 0.9071 2.1309 -177.617 -4.4413 177.376 172.4549 -5.7279 -179.1907 3.9779 4.0972 -172.7342 -66.299 56.2303 172.0369 53.8807 176.4099 -67.7834 171.1296 -66.3412 49.4655 177.2188 58.2444 -62.9615 54.6758 -64.2986 174.4955 -62.0036 179.0219 57.816 -178.1729 1.925 0.5604 -179.3416 -175.0448 3.4811 3.2577 -178.2164 179.7853 -0.8004 -0.4519 178.9624 0.164 -178.7647 177.0153 -1.9134 0.783 -179.7072 -179.3196 0.1902 1.0511 179.2816 -177.3938 0.8367 178.6828 -0.8224 -0.6828 179.812 -2.8334 178.9257 176.0978 -2.1432 -65.6728 177.4984 52.756 176.303 59.4742 -65.2682 56.4369 -60.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 339.7340999999997 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352529 0.000000 8.059390 7.139317 0.000000 7.459968 4.628867 5.066358 0.000000 10.787879 8.276342 5.528550 4.191343 0.000000 8.502918 5.783346 4.836234 1.421155 2.770189 0.000000 8.680336 6.368446 3.670667 2.438634 2.406052 1.398556 0.000000 9.559509 6.629609 6.079989 2.438231 2.406025 1.398496 2.429235 0.000000 7.330887 4.152562 6.397551 1.424427 5.100631 2.495137 3.735920 2.910461 0.000000 5.985893 2.755317 6.676777 2.430373 6.407862 3.726783 4.732786 4.364559 1.527701 0.000000 9.895514 7.635902 4.181573 3.707308 1.347225 2.400398 1.405040 2.764971 4.878335 6.001963 0.000000 10.645627 7.846525 6.329291 3.707002 1.347087 2.400294 2.764863 1.405027 4.304148 5.727469 2.334334 0.000000 7.900770 6.020508 2.386334 2.843884 3.681589 2.450126 1.405865 3.725543 4.226002 4.840132 2.439738 4.170154 0.000000 4.920582 1.816749 6.183170 2.953872 6.504526 4.021635 4.718524 4.820265 2.537466 1.528176 5.953798 6.031536 4.620197 0.000000 9.734830 6.564524 7.285616 2.843146 3.681510 2.450003 3.725488 1.405813 2.606251 4.082839 4.170210 2.439748 4.899929 4.827336 0.000000 10.333484 8.436462 3.656713 4.837028 2.373311 3.665450 2.398578 4.157302 6.102420 7.089347 1.392371 3.608046 2.772338 6.875900 5.562577 0.000000 11.751972 8.820635 7.698758 4.836522 2.373207 3.665299 4.157210 2.398469 5.149652 6.611502 3.608088 1.392387 5.562538 7.012273 2.772230 4.746291 0.000000 8.474390 7.035324 1.360132 4.235502 4.168458 3.716155 2.427271 4.856267 5.612688 6.159426 2.821442 4.996075 1.391673 5.785306 6.133660 2.412337 6.354930 0.000000 9.696588 8.183954 2.383497 5.058752 3.659065 4.185089 2.786778 5.026840 6.418160 7.166778 2.435561 4.769790 2.402213 6.814965 6.408978 1.397075 6.012416 1.388977 0.000000 10.949336 7.724679 8.501650 4.234664 4.168349 3.715956 4.856150 2.427153 3.879855 5.281493 4.996100 2.821473 6.133589 6.031384 1.391571 6.354924 2.412290 7.282705 7.375740 0.000000 11.898966 8.777512 8.680967 5.058156 3.658953 4.184996 5.026794 2.786745 4.992010 6.436354 4.769849 2.435621 6.408989 7.022930 2.402227 6.012418 1.397011 7.375790 7.205085 1.389086 0.000000 2.744934 1.807177 6.930461 5.473288 8.485854 6.346197 6.642924 7.237104 5.273698 4.147805 7.764825 8.259315 6.176838 2.741644 7.401866 8.361679 9.275140 6.939870 8.003706 8.537249 9.408475 0.000000 1.781256 2.771911 8.034769 6.940244 9.985627 7.855066 8.114441 8.755373 6.690766 5.442952 9.232512 9.778947 7.552785 4.157847 8.879911 9.755394 10.783766 8.211218 9.300963 9.991842 10.889265 1.522033 0.000000 9.017855 8.417512 1.427254 6.445199 6.300653 6.080800 4.804293 7.232122 7.790720 8.090176 4.994717 7.282008 3.669735 7.530317 8.509413 4.107284 8.600258 2.378199 2.710421 9.657221 9.696352 8.037341 9.038869 0.000000 7.568661 4.325472 6.885909 2.118966 4.976815 2.725571 3.986743 2.777327 1.095997 2.047190 4.943714 4.071695 4.664768 2.657747 2.293218 6.213178 4.755907 6.007353 6.671395 3.400306 4.499278 5.248502 6.681092 8.232846 0.000000 8.019144 4.830927 7.065548 2.080606 5.553151 3.062927 4.356888 3.254274 1.095987 2.076002 5.441593 4.641796 4.894765 3.423934 2.651608 6.701725 5.339963 6.281678 7.066683 3.781386 5.004687 6.152992 7.501505 8.460619 1.858772 0.000000 7.019616 4.464011 4.505851 1.011445 4.762773 2.104908 2.656982 3.317868 2.104252 2.591128 4.037991 4.483243 2.556508 3.021925 3.807932 4.967552 5.691273 3.892612 4.921702 5.195104 5.994568 5.328102 6.726373 5.919648 2.968095 2.607189 0.000000 5.842973 2.924739 6.513905 2.692289 6.873818 4.107856 4.987050 4.914463 2.153327 1.098335 6.337979 6.283216 4.876905 2.159697 4.725914 7.341915 7.245536 6.151184 7.273831 5.973333 7.125782 4.458665 5.633978 7.934368 2.979480 2.364856 2.464935 0.000000 6.237408 2.935211 7.770415 3.363250 7.162927 4.575549 5.693815 4.972365 2.148295 1.097793 6.897914 6.339244 5.906076 2.165503 4.399975 8.048455 7.052712 7.235697 8.204508 5.411479 6.670080 4.468315 5.617660 9.180917 2.354583 2.374586 3.632772 1.766252 0.000000 7.005709 5.183840 2.578723 2.553644 4.589725 2.741273 2.191066 4.132949 3.846895 4.170986 3.438819 4.860643 1.085818 3.943620 5.094050 3.857351 6.234747 2.118603 3.366842 6.426784 6.910805 5.466681 6.798413 3.997509 4.440995 4.512462 1.947842 4.054328 5.266216 0.000000 4.942212 2.393806 5.105100 2.647000 5.994724 3.588420 3.999290 4.622998 2.798193 2.172506 5.263517 5.733368 3.685066 1.094355 4.942318 6.047669 6.861453 4.768990 5.852033 6.234102 7.084922 2.860653 4.324627 6.442352 3.066110 3.753043 2.509763 2.513037 3.078289 2.975498 0.000000 5.407990 2.405105 6.639664 3.322594 6.320302 4.111156 4.850955 4.677305 2.784668 2.163088 5.924280 5.788452 4.969636 1.094988 4.621596 6.888697 6.649741 6.107847 6.977739 5.687169 6.616684 2.877237 4.306084 7.933300 2.448803 3.750704 3.662241 3.068016 2.509526 4.491730 1.776515 0.000000 9.337998 6.080127 7.612535 2.738297 4.635414 2.882024 4.265048 2.256059 2.066977 3.452728 4.953035 3.455893 5.250334 4.461754 1.067970 6.331926 3.807323 6.574778 7.034452 1.987726 3.259820 7.139432 8.565776 8.916038 1.930572 1.796714 3.629197 4.043224 3.621176 5.229621 4.742777 4.377877 0.000000 11.329844 9.443634 4.524366 5.808009 2.615879 4.547235 3.390977 4.796085 7.016476 8.071910 2.150871 3.959840 3.860811 7.859849 6.173269 1.088676 4.864296 3.389144 2.143654 6.780369 6.222107 9.307739 10.693731 4.714939 7.044564 7.586333 6.007063 8.370498 8.995691 4.945499 7.062205 7.793133 7.033502 0.000000 12.635456 9.788599 8.141432 5.808012 2.616914 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0.22256 1.17435 0.81388 0.77555 0.27616 0.84694 0.89153 0.84146 0.03056 -0.10969 0.13591 1.17428 0.81402 0.74765 0.54796 0.89223 0.95095 0.81845 0.07878 0.14858 0.23522 1.17434 0.81401 0.74949 0.55169 0.89068 0.94254 0.80456 0.06786 0.19391 0.20053 1.17438 0.81408 0.75608 0.52707 0.90331 0.93331 0.78997 0.10972 0.03469 0.18851 1.17424 0.81424 0.71834 0.73193 0.88306 0.93061 0.87924 0.04975 0.23751 0.17879 1.17430 0.81416 0.72526 0.78192 0.86674 0.94231 0.84217 0.11015 0.23139 0.13504 1.17427 0.81430 0.74869 0.67969 0.97698 0.72786 0.96332 0.22087 0.07277 0.18456 0.51622 0.22966 0.52396 0.24889 0.50130 0.19487 0.51737 0.26207 0.51477 0.25197 0.51983 0.26172 0.51473 0.21976 0.51523 0.23424 0.52864 0.22590 0.51613 0.21956 0.51643 0.21938 0.51956 0.22099 0.52263 0.24338 0.52102 0.24583 0.51250 0.22790 0.51169 0.21279 0.51331 0.21413 0.51149 0.21391 0.51673 0.25807 0.51680 0.25898 0.51621 0.23159 0.8271 -0.4672 0.8970 1.3065 -185.1062 -125.5828 -152.7156 0.7784 14.4587 -2.4796 -30.6380 28.8854 1.7526 0.7784 14.4587 -2.4796 -445.6605 -154.8268 -1.7150 -141.4187 12.9337 98.7586 -61.2647 -5.5580 2.6611 8.5927 -13720.7864 -4372.5924 -680.1295 -179.4989 472.1358 -208.7279 -32.8300 27.5314 14.0515 -2897.4658 -2022.4659 -1044.2195 128.0600 -28.4960 -28.5783 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 0 339.7340999999997 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484190 0.000000 7.120833 6.304794 0.000000 7.796412 4.773473 5.102180 0.000000 10.228742 7.833857 5.629445 4.304722 0.000000 8.463516 5.624016 4.906484 1.396239 2.909712 0.000000 8.275814 5.914765 3.710466 2.450898 2.499672 1.445965 0.000000 9.603617 6.621656 6.165596 2.485021 2.499508 1.437132 2.474846 0.000000 7.590400 4.240810 6.300891 1.478355 5.323318 2.572389 3.772063 3.169242 0.000000 6.199408 2.810226 6.229870 2.496926 6.371454 3.666599 4.522438 4.513302 1.548901 0.000000 9.259221 7.079181 4.258909 3.764858 1.372359 2.488495 1.456756 2.812073 4.986849 5.827367 0.000000 10.369116 7.618814 6.410348 3.789717 1.369842 2.488163 2.816554 1.462240 4.565787 5.805482 2.340541 0.000000 7.422073 5.481600 2.374884 2.911528 3.769428 2.532270 1.431839 3.813840 4.224518 4.555640 2.484931 4.244223 0.000000 5.174500 1.896231 5.711796 3.079687 6.116398 3.838921 4.337568 4.742685 2.568067 1.538448 5.497906 5.777362 4.255749 0.000000 10.275101 7.041711 7.431797 2.993317 3.768770 2.537827 3.822338 1.440993 3.117233 4.618074 4.241989 2.488424 5.059256 5.167098 0.000000 9.434047 7.730172 3.751787 4.935691 2.401401 3.795008 2.485342 4.248331 6.213855 6.866531 1.436737 3.646291 2.827670 6.366299 5.675488 0.000000 11.564120 8.722035 7.822338 4.979618 2.400213 3.799436 4.257275 2.499083 5.515197 6.832707 3.648992 1.440741 5.684324 6.858370 2.835993 4.800310 0.000000 7.674448 6.314603 1.405655 4.309503 4.225141 3.805080 2.464816 4.937678 5.606307 5.823295 2.855358 5.048175 1.398417 5.332985 6.275633 2.440800 6.444429 0.000000 8.731057 7.420835 2.506591 5.167233 3.690866 4.312346 2.867224 5.121285 6.485148 6.885107 2.472747 4.811973 2.461148 6.318633 6.543591 1.391238 6.074481 1.436479 0.000000 11.464279 8.216562 8.630005 4.382573 4.219839 3.803722 4.940370 2.470801 4.391615 5.855281 5.041117 2.855173 6.272938 6.347822 1.392700 6.431440 2.447982 7.397010 7.471385 0.000000 12.057385 8.983539 8.806103 5.218548 3.682744 4.305077 5.120303 2.868954 5.451416 6.857204 4.804337 2.467185 6.541098 7.101569 2.454668 6.064140 1.390732 7.473490 7.272105 1.436192 0.000000 2.829090 1.894638 5.946111 5.616953 7.697023 6.082608 6.009208 7.057260 5.399420 4.246987 6.904126 7.747596 5.501216 2.846832 7.743170 7.287542 8.859312 5.996456 6.904600 8.844921 9.346030 0.000000 1.890301 2.833197 7.055083 7.101017 9.147924 7.603194 7.498653 8.563817 6.798734 5.530932 8.351132 9.229167 6.914372 4.235130 9.213232 8.633875 10.307024 7.277598 8.165081 10.284090 10.781271 1.520905 0.000000 7.767642 7.476407 1.465145 6.537335 6.484998 6.228146 4.924141 7.397889 7.748427 7.653226 5.159311 7.447667 3.716704 7.033191 8.723652 4.283251 8.805815 2.460701 2.892937 9.856191 9.896617 6.874035 7.811439 0.000000 7.938512 4.553125 6.833522 2.109383 5.021706 2.673485 3.941848 2.838273 1.103822 2.183624 4.927450 4.129568 4.653262 2.768000 2.639097 6.228724 4.901162 5.993047 6.687119 3.747581 4.753190 5.510312 6.903297 8.237374 0.000000 8.356149 4.984616 7.076905 2.144170 5.999061 3.261756 4.550896 3.653438 1.109522 2.175641 5.749041 5.110361 5.020774 3.507104 3.223479 7.016082 5.921603 6.416476 7.310569 4.403313 5.644956 6.338176 7.676518 8.537059 1.784677 0.000000 7.338216 4.559083 4.437902 1.021597 4.829333 2.058290 2.589494 3.356170 2.109634 2.590079 4.030134 4.540781 2.520645 3.139356 3.966534 4.985914 5.821653 3.871919 4.943839 5.356949 6.157783 5.427226 6.870518 5.897053 2.960811 2.667445 0.000000 6.016811 2.931036 5.887082 2.724946 6.841679 4.031651 4.722021 5.075324 2.188805 1.109208 6.130679 6.384855 4.475225 2.179308 5.259439 7.058162 7.510645 5.685448 6.894079 6.569647 7.592865 4.478003 5.688430 7.308208 3.099106 2.551830 2.407924 0.000000 6.426953 3.000777 7.309853 3.432200 7.242572 4.586122 5.556369 5.232759 2.168512 1.107283 6.814181 6.550011 5.658846 2.179494 5.079379 7.902817 7.434877 6.925203 7.969620 6.187548 7.285077 4.631915 5.738325 8.722482 2.550211 2.418388 3.617828 1.775152 0.000000 6.761551 4.778389 2.511647 2.649354 4.703838 2.828962 2.222403 4.249130 3.822296 3.896477 3.499606 4.967562 1.095830 3.729318 5.302179 3.921407 6.396521 2.125143 3.428928 6.619571 7.094347 5.049614 6.433349 3.974220 4.459466 4.565767 1.939369 3.614578 4.998281 0.000000 5.243833 2.469929 4.660289 2.762359 5.394096 3.285479 3.469003 4.368686 2.821795 2.193638 4.619746 5.266066 3.243933 1.104542 5.083242 5.367439 6.477166 4.250535 5.238405 6.313867 6.920811 2.867268 4.371226 5.972271 3.088115 3.859933 2.684667 2.561217 3.104929 2.797279 0.000000 5.644820 2.481408 6.407899 3.530296 6.000666 4.038608 4.629643 4.651336 2.855721 2.191040 5.593052 5.572445 4.813941 1.104955 4.986097 6.528938 6.495503 5.869502 6.666663 6.005177 6.680840 3.060755 4.378363 7.680842 2.608010 3.806695 3.858094 3.102260 2.517013 4.493461 1.796948 0.000000 10.012266 6.672096 7.585793 2.705473 4.672428 2.790449 4.208714 2.197290 2.510223 4.037437 4.921708 3.481382 5.246823 4.877150 1.093229 6.340145 3.927255 6.565224 7.043456 2.146917 3.439626 7.623435 9.064975 8.954489 2.237443 2.309067 3.633513 4.612898 4.386544 5.266199 4.950094 4.813673 0.000000 10.319044 8.684244 4.669233 5.882771 2.572016 4.647239 3.459889 4.839504 7.118160 7.837586 2.161414 3.936603 3.921449 7.301539 6.220402 1.094231 4.837033 3.447222 2.172539 6.781124 6.188441 8.134841 9.441795 4.965594 7.028329 7.905683 6.015498 8.091229 8.845083 5.015498 6.328656 7.362319 7.001050 0.000000 12.186372 9.507341 8.197523 5.916640 2.571627 4.650189 4.846182 3.472108 6.526951 7.786721 3.939909 2.165334 6.229329 7.683013 3.929805 4.839507 1.094443 6.794669 6.199201 3.456473 2.179360 9.470718 10.886601 9.039318 5.905596 6.986272 6.701968 8.460727 8.419232 7.053126 7.228195 7.287273 5.020739 4.628013 0.000000 9.145322 8.194253 2.786768 6.239465 4.556919 5.406148 3.961137 6.182763 7.551491 7.877700 3.459583 5.769870 3.452821 7.236798 7.609584 2.156021 6.956199 2.206507 1.093944 8.492879 8.208564 7.517878 8.666576 2.578702 7.759569 8.382766 5.961594 7.843150 8.963683 4.324035 6.140247 7.591241 8.130365 2.506552 6.961201 0.000000 12.071751 8.721315 9.574260 5.049338 5.312333 4.693416 5.923601 3.461628 4.819602 6.259145 6.113843 3.949666 7.205412 6.907876 2.159117 7.511700 3.434189 8.383795 8.524425 1.095558 2.195856 9.497932 10.899737 10.839274 4.180843 4.614464 6.017562 6.978481 6.422968 7.455316 7.015842 6.543206 2.468671 7.870217 4.359702 9.556186 0.000000 13.031880 9.946706 9.853502 6.290947 4.559306 5.400601 6.187263 3.964467 6.439361 7.835507 5.771548 3.461441 7.613715 8.081116 3.440469 6.957532 2.161504 8.503964 8.218985 2.196079 1.095687 10.289429 11.694632 10.906053 5.689157 6.569563 7.239508 8.604725 8.187211 8.186658 7.946810 7.589526 4.333537 6.963612 2.525172 9.112628 2.522118 0.000000 3.801742 2.464317 6.287249 5.558402 7.217795 5.850495 5.835670 6.646200 5.288636 4.334092 6.582740 7.228655 5.568622 2.825864 7.313699 7.033782 8.233724 6.107277 6.841087 8.303351 8.711941 1.107210 2.142839 7.222879 5.178345 6.283479 5.561390 4.813408 4.687127 5.294050 2.877679 2.638004 7.300070 7.796909 8.800171 7.490111 8.964383 9.601984 0.000000 3.001400 2.483350 4.938042 5.416410 7.263258 5.778269 5.469327 6.870099 5.491106 4.469897 6.333218 7.479595 4.777693 3.106529 7.721829 6.554589 8.687366 5.098559 6.026619 8.877924 9.306959 1.102933 2.180216 5.799242 5.703665 6.468350 5.101661 4.551647 5.073438 4.361389 2.729620 3.512666 7.664425 7.419297 9.249846 6.571572 9.617676 10.291213 1.799894 0.000000 2.420684 3.823694 7.212908 7.744671 9.316582 8.084149 7.835052 9.006296 7.556415 6.397042 8.531115 9.518627 7.249392 4.999073 9.754174 8.672950 10.573469 7.441819 8.186809 10.775725 11.143724 2.176618 1.101180 7.802648 7.585950 8.497855 7.536257 6.599432 6.674537 6.898783 4.982449 5.037396 9.712852 9.395876 11.056718 8.581598 11.449606 12.032999 2.489023 2.541005 0.000000 2.429228 2.988766 8.022165 7.503850 9.722884 8.081542 8.146134 8.945929 6.990437 5.670730 9.025979 9.673508 7.681083 4.478600 9.448110 9.428625 10.666180 8.168541 9.058271 10.460559 11.020278 2.191039 1.100245 8.847982 7.022595 7.797057 7.359282 5.917664 5.666661 7.172139 4.857145 4.476961 9.242251 10.230621 11.284635 9.618188 10.987782 11.889526 2.544567 3.107901 1.810687 0.000000 8.855592 8.404988 2.135026 6.923973 6.487178 6.499883 5.154908 7.577734 8.240240 8.314172 5.216020 7.517931 4.086463 7.813289 8.911835 4.216221 8.827340 2.787340 2.883358 9.985241 9.953614 7.886137 8.879150 1.107218 8.730820 8.963645 6.313576 7.962697 9.405713 4.476476 6.741151 8.446967 9.191747 4.771923 8.995326 2.380617 10.977704 10.932659 8.186361 6.828732 8.879220 9.902862 0.000000 7.667181 7.564772 2.135810 6.937083 6.464074 6.512938 5.163487 7.598463 8.088544 7.963154 5.208694 7.511357 4.092704 7.154100 8.972878 4.203030 8.817830 2.791222 2.877437 10.042096 9.973355 6.700198 7.565017 1.107304 8.454722 8.966764 6.402452 7.741583 9.014358 4.479710 6.081377 7.681246 9.291566 4.751414 8.962424 2.370910 11.059847 10.949778 6.952003 5.621735 7.409848 8.621525 1.810268 0.000000 7.461042 7.541296 2.046490 7.075777 7.487351 6.951813 5.741783 8.206153 8.208013 7.945939 6.138854 8.379684 4.421082 7.347566 9.476904 5.349931 9.766348 3.333009 3.965532 10.670494 10.805072 6.974290 7.766975 1.099834 8.785436 8.960257 6.328825 7.481099 8.977204 4.433434 6.346953 8.086356 9.609822 6.061737 10.053767 3.672574 11.618225 11.836642 7.472810 5.887078 7.778802 8.819598 1.803491 1.803332 0.000000 0.2357075 0.1056841 0.0805102 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= 275 275 276 276 277 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 15503 LenP2D= 46767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.65950049473 -1777.74988608621 -0.090385591482 -1777.84327994999 -0.093393863775 -1777.37025932534 0.473020624650 -1777.96338807187 -0.593128746534 -1778.00443750631 -0.041049434441 -1778.00932171467 -0.004884208355 -1778.00978541565 -0.000463700982 -1778.00984717570 -0.000061760053 -1778.00986213009 -0.000014954389 -1778.00997115998 -0.000109029888 -1778.00997124267 -0.000000082687 -1778.00997073956 0.000000503104 -1778.00997177837 -0.000001038801 -1778.00997187547 -0.000000097101 -1778.00997187935 -0.000000003887 -1778.00997187971 -0.000000000356 -1778.00997187955 0.000000000156 -1778.00997187963 -0.000000000072 -1778.00997188 19 1.773158445707e+03 -8.574520706569e+03 2.826295823168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 4160749568 MDV= 3168042269 LenX= 3168042269 LenY= 3167953024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25386895e-01 -1.83822419e-01 3.52921573e-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 45 17 16 8 7 7 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 1 1 1 1 1 0.020159911 -0.017520911 -0.028779659 0.020317245 0.020691028 -0.028947428 0.031626255 0.001045663 -0.015872719 -0.034288894 -0.018198170 0.021590711 -0.032233739 -0.010602906 0.017540751 0.041842486 0.016683113 -0.028682003 0.022100107 -0.005531358 -0.013510929 0.028801617 0.010014189 -0.011135707 0.047314416 0.009133558 -0.008252341 0.012574667 -0.009158475 -0.004580934 -0.013418006 0.013906915 0.003806096 -0.001548363 -0.016473041 0.008214477 0.014267006 -0.013080552 -0.004871895 -0.014280131 -0.000215483 0.001637894 -0.036681073 0.043028323 -0.006820097 -0.002973197 -0.036442058 0.006743445 -0.031324084 0.027844703 0.011799829 0.002466636 0.013898924 -0.004136534 -0.043262063 0.004327204 0.021281237 0.011385034 0.002950235 -0.006023289 -0.023650088 -0.013186030 0.017471928 0.006075347 -0.013207395 0.017019144 -0.015260726 0.014637200 0.025193595 0.009084295 -0.018086450 -0.002124346 -0.013214875 -0.000290284 -0.001938015 -0.007948105 0.012711465 0.000999309 0.004301577 -0.004484051 -0.002189166 0.005437320 -0.001970402 -0.006398460 0.001440629 0.005099808 -0.000456072 0.005400384 0.001233408 -0.001782590 -0.004443391 -0.005965541 0.000927451 -0.003971451 0.002295976 0.006957476 0.012653354 -0.009373958 -0.004378025 -0.004358504 0.002927644 0.001687406 -0.001932466 -0.005694854 0.001331162 0.002331987 -0.005630975 -0.000376841 0.002130512 0.005657984 -0.002198272 -0.005789371 0.003144742 0.002770064 -0.001966880 0.002667635 0.007761141 -0.001633308 -0.006863193 0.000652727 -0.000391539 -0.002983160 0.004450045 0.000750934 0.004952897 -0.000886099 -0.008466081 -0.002795367 0.000376872 -0.005069150 -0.001902699 0.007119102 0.005643762 0.000804700 -0.002990439 0.047314416 0.014992343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1778.07119117215 -1778.07131430903 -0.000123136886 -1778.07144264684 -0.000128337811 -1778.07144082267 0.000001824173 -1778.07144340975 -0.000002587075 -1778.07144343107 -0.000000021326 -1778.07144371679 -0.000000285722 -1778.07144374497 -0.000000028173 -1778.07144374561 -0.000000000642 -1778.07144374562 -0.000000000009 -1778.07144374556 0.000000000054 -1778.07144375 11 1.771046276676e+03 -8.539560035740e+03 2.810155760464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 4160749568 MDV= 3168042269 LenX= 3168042269 LenY= 3167953024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V -100.685509 -88.079025 -18.797286 -14.027704 -13.977345 -9.970610 -9.965969 -9.963300 -9.956126 -9.950683 -9.941867 -9.935293 -9.933974 -9.932732 -9.922908 -9.920757 -9.918565 -9.915826 -9.909409 -9.908296 -9.907532 -9.905407 -9.905158 -9.898026 -9.164152 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1.059853 1.069599 1.077554 1.082126 1.094510 1.100427 1.108595 1.127630 1.140127 1.142093 1.145762 1.161051 1.175854 1.198812 1.213770 1.230754 1.242379 1.249642 1.270092 1.287473 1.362313 1.367345 1.380115 1.472260 1.487820 1.510846 1.538613 1.789610 5.148306 5.153444 5.281397 5.903217 5.910149 5.927528 7.376436 8.643435 22.263214 22.447710 22.461257 22.501615 22.507911 22.517260 22.561077 22.572767 22.587207 22.599917 22.613506 22.641042 22.646831 22.690941 22.697585 22.731967 22.764049 22.785815 22.797451 31.524710 31.596861 41.555038 191.613592 217.513139 137.017161 121.096352 29.116535 22.046433 22.045374 15.956302 15.958344 15.955163 15.958326 15.958785 15.957470 15.953381 15.953652 15.957565 15.952823 15.957393 15.953112 15.954253 15.953082 15.953830 15.954108 15.955590 15.955720 15.954051 21.398302 18.393089 20.479585 20.497566 20.497788 17.453001 17.460040 17.474286 2.537544 1.774954 1.832589 2.076796 1.543222 1.632274 1.637755 1.874598 1.881303 1.644948 1.666600 1.688419 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74383 1.22404 0.97390 1.01260 1.08160 0.92906 1.79614 1.79752 1.79370 0.22836 0.22827 0.22845 0.83344 0.85096 0.80362 0.86289 0.87795 0.79157 0.74106 1.22733 0.97787 1.00872 1.07322 0.88574 1.79169 1.80487 1.79812 0.21236 0.21033 0.21137 0.60831 0.77731 0.69061 0.43640 0.75457 0.60214 1.13233 0.85937 0.94443 0.90185 1.18227 0.99047 1.25721 0.38858 0.16974 0.44280 1.15908 0.83124 0.81051 0.75232 1.04666 0.97239 1.09833 0.27369 0.15866 0.31881 1.15975 0.83025 0.88257 0.78337 0.99764 0.93706 0.98955 0.23427 -0.05439 0.28669 1.17438 0.81382 0.76070 0.34157 0.84112 0.93076 0.79322 0.03308 -0.08158 0.10030 1.17428 0.81379 0.74496 0.47015 0.87822 0.90435 0.84267 -0.08682 -0.10747 0.06775 1.17429 0.81382 0.74661 0.45431 0.85640 0.90540 0.86235 0.01918 -0.06774 0.02908 1.17433 0.81422 0.73071 0.65504 0.85594 0.80996 0.96134 0.08050 0.09090 0.21352 1.17429 0.81420 0.72132 0.64287 0.86062 0.92072 0.87927 0.09202 0.18510 0.11447 1.17436 0.81380 0.76361 0.40503 0.84084 0.91198 0.83316 0.20149 -0.00746 0.18082 1.17438 0.81379 0.76516 0.40937 0.86873 0.87655 0.83185 0.08894 0.09067 0.17736 1.17426 0.81400 0.73903 0.57238 0.89068 0.90030 0.85874 0.17736 0.13953 0.24170 1.17434 0.81421 0.71509 0.78540 0.79148 0.93906 0.90422 0.12511 0.24771 0.16140 1.17436 0.81400 0.75127 0.54557 0.87163 0.89044 0.85785 0.12050 0.08465 0.20719 1.17440 0.81396 0.75461 0.56145 0.87351 0.90681 0.82555 0.14653 0.06202 0.20098 1.17440 0.81399 0.75577 0.54466 0.85304 0.90955 0.84503 0.19302 0.02594 0.20549 1.17446 0.81392 0.77250 0.34690 0.80736 0.87853 0.84326 0.06148 -0.07782 0.09837 1.17433 0.81407 0.74716 0.55749 0.86176 0.94013 0.83117 0.10117 0.14740 0.18429 1.17439 0.81412 0.75031 0.55322 0.85159 0.91743 0.84067 0.08257 0.18030 0.12790 1.17441 0.81413 0.75459 0.54685 0.85625 0.91420 0.83385 0.16865 0.05518 0.11794 1.17433 0.81427 0.71935 0.74109 0.88438 0.91376 0.84548 0.06078 0.23095 0.17293 1.17445 0.81415 0.73002 0.78013 0.84015 0.91133 0.83530 0.10163 0.21645 0.15927 1.17435 0.81431 0.74837 0.68736 0.97584 0.70558 0.95326 0.21832 0.06734 0.19161 0.51276 0.24332 0.51523 0.26056 0.50015 0.20141 0.51029 0.27099 0.51029 0.26048 0.51439 0.26789 0.51056 0.21858 0.51074 0.23525 0.52055 0.22941 0.51216 0.22383 0.51274 0.22473 0.51529 0.23814 0.51644 0.25787 0.51583 0.25509 0.50640 0.24068 0.50719 0.21143 0.50947 0.22156 0.50790 0.21822 0.51184 0.26536 0.51200 0.26715 0.51271 0.23978 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 45 Cl S O N N 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 H H H H H -0.057898 0.187989 -0.269033 -0.421704 -0.046754 0.292629 0.298109 0.206299 -0.386473 -0.404870 -0.117638 -0.096802 -0.507970 -0.658036 -0.317460 -0.319823 -0.320891 0.281058 -0.358972 -0.292498 -0.236064 -0.557325 -0.562866 -0.536352 0.243922 0.224219 0.298445 0.218721 0.229235 0.217719 0.270857 0.254010 0.250043 0.264010 0.262530 0.246563 0.225688 0.229074 0.252924 0.281373 0.268966 0.273876 0.222807 0.220849 0.247512 0.00000 1.46966873e-01 5.54623192e-03 2.62611482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3736 0.0141 0.6675 0.7650 -188.3437 -126.7352 -150.9027 0.7640 10.7717 -5.1889 -33.0165 28.5920 4.4245 0.7640 10.7717 -5.1889 -491.2229 -118.3001 -17.6968 -124.8970 46.0862 68.9453 -56.0191 3.3609 -10.1321 0.5258 -13141.9123 -4214.9553 -1040.9805 659.7368 145.5386 397.1544 44.9350 -25.0531 98.9171 -2705.1645 -1909.2400 -1033.4500 135.4854 -76.3794 198.9809 0 -1778.0714437 6.056E-9 2.463E-5 -24.5469804,21.2574683,3.2895121,0.5680233,8.0085173,-3.8578568 C01 [X(C19H21Cl1N2O1S1)] 0.1469669 0.0055462 0.2626115 @ 0.000042863 -0.000044433 -0.000058876 0.000014587 0.000026060 -0.000030297 0.000007569 0.000003510 -0.000006098 0.000076008 0.000033441 0.000068242 -0.000025535 0.000036461 0.000007388 -0.000002996 0.000032488 -0.000026482 -0.000000957 -0.000010944 0.000020213 -0.000004704 -0.000001676 0.000006301 -0.000101718 -0.000041272 -0.000003874 0.000038129 0.000008315 0.000012594 0.000031289 -0.000038938 -0.000022982 0.000019970 -0.000028617 -0.000000046 0.000016808 -0.000022370 -0.000032485 -0.000039051 -0.000003323 0.000009479 0.000026107 -0.000021550 -0.000002531 -0.000028575 0.000025200 0.000015380 -0.000015031 0.000005228 0.000012466 -0.000011236 -0.000001049 0.000008454 0.000022563 -0.000001160 -0.000007601 0.000007949 0.000011247 -0.000009417 -0.000023251 -0.000005081 0.000011822 0.000017331 -0.000063361 0.000037899 -0.000050023 0.000080607 0.000094373 -0.000003593 -0.000009681 0.000012136 -0.000000936 -0.000007134 -0.000005656 0.000009639 0.000006005 -0.000003612 -0.000034375 0.000003990 -0.000028565 0.000005485 -0.000010130 -0.000009933 -0.000003060 -0.000006010 -0.000007168 0.000006381 0.000013988 0.000022530 -0.000005830 0.000012646 -0.000014220 0.000010930 0.000007931 -0.000002605 -0.000009574 0.000011581 -0.000028013 0.000008030 -0.000010990 0.000000102 -0.000001132 0.000003444 0.000000907 -0.000009967 -0.000000573 0.000000632 -0.000005625 0.000000154 -0.000005035 0.000003070 0.000004202 0.000005802 -0.000004750 0.000007056 -0.000010546 -0.000004341 0.000008352 0.000002863 0.000010467 -0.000013772 -0.000016664 0.000000055 0.000000434 -0.000012566 0.000002677 -0.000001780 -0.000003816 0.000003714 0.000002830 0.000000771 0.000004641 -0.000001325 -0.000001267 339.7340999999997 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000037395 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7340999999997 0 1 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16294.inp" -scrdir="/scratch/" chk=000037395-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 000037395 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 35 32 16 14 14 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 1 1 1 1 1 34.9688527 31.9720718 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 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 3 0 0 2 2 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 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 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| 0.000198 0.000063 0.111142 0.025544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.2866156382 298 684 298 95 95 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 45 45 45 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 0 339.7340999999997 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484190 0.000000 7.120834 6.304793 0.000000 7.796413 4.773473 5.102180 0.000000 10.228742 7.833856 5.629445 4.304721 0.000000 8.463516 5.624016 4.906484 1.396238 2.909712 0.000000 8.275814 5.914764 3.710466 2.450897 2.499672 1.445965 0.000000 9.603617 6.621655 6.165595 2.485020 2.499507 1.437132 2.474846 0.000000 7.590401 4.240810 6.300891 1.478355 5.323317 2.572388 3.772062 3.169241 0.000000 6.199409 2.810226 6.229870 2.496927 6.371454 3.666598 4.522438 4.513302 1.548902 0.000000 9.259221 7.079180 4.258909 3.764857 1.372359 2.488496 1.456756 2.812073 4.986848 5.827367 0.000000 10.369117 7.618814 6.410348 3.789716 1.369841 2.488164 2.816555 1.462241 4.565786 5.805482 2.340541 0.000000 7.422073 5.481600 2.374884 2.911528 3.769427 2.532270 1.431838 3.813839 4.224517 4.555641 2.484930 4.244222 0.000000 5.174500 1.896230 5.711797 3.079687 6.116399 3.838921 4.337568 4.742685 2.568067 1.538448 5.497906 5.777362 4.255750 0.000000 10.275102 7.041711 7.431797 2.993317 3.768770 2.537827 3.822338 1.440993 3.117232 4.618074 4.241989 2.488424 5.059256 5.167099 0.000000 9.434047 7.730171 3.751786 4.935690 2.401401 3.795008 2.485342 4.248330 6.213854 6.866530 1.436736 3.646290 2.827669 6.366299 5.675488 0.000000 11.564120 8.722035 7.822338 4.979617 2.400214 3.799436 4.257276 2.499083 5.515196 6.832707 3.648992 1.440741 5.684323 6.858370 2.835992 4.800310 0.000000 7.674448 6.314603 1.405655 4.309503 4.225141 3.805081 2.464816 4.937677 5.606307 5.823295 2.855358 5.048174 1.398417 5.332986 6.275633 2.440800 6.444429 0.000000 8.731058 7.420835 2.506592 5.167233 3.690866 4.312346 2.867223 5.121285 6.485147 6.885108 2.472746 4.811972 2.461148 6.318634 6.543590 1.391238 6.074481 1.436479 0.000000 11.464279 8.216561 8.630006 4.382572 4.219839 3.803722 4.940371 2.470802 4.391614 5.855281 5.041117 2.855174 6.272938 6.347821 1.392700 6.431440 2.447982 7.397010 7.471385 0.000000 12.057385 8.983539 8.806103 5.218548 3.682744 4.305077 5.120303 2.868955 5.451416 6.857204 4.804337 2.467185 6.541097 7.101569 2.454668 6.064139 1.390731 7.473490 7.272105 1.436193 0.000000 2.829090 1.894637 5.946111 5.616953 7.697023 6.082608 6.009208 7.057260 5.399420 4.246987 6.904126 7.747597 5.501217 2.846833 7.743170 7.287542 8.859312 5.996456 6.904600 8.844921 9.346030 0.000000 1.890302 2.833198 7.055083 7.101017 9.147924 7.603194 7.498652 8.563816 6.798734 5.530933 8.351131 9.229167 6.914372 4.235130 9.213232 8.633874 10.307023 7.277598 8.165081 10.284089 10.781271 1.520905 0.000000 7.767642 7.476407 1.465144 6.537334 6.484998 6.228146 4.924140 7.397888 7.748426 7.653226 5.159310 7.447666 3.716704 7.033192 8.723652 4.283251 8.805815 2.460701 2.892938 9.856191 9.896617 6.874034 7.811439 0.000000 7.938513 4.553125 6.833522 2.109383 5.021706 2.673484 3.941848 2.838273 1.103821 2.183624 4.927450 4.129568 4.653262 2.768000 2.639097 6.228724 4.901161 5.993048 6.687119 3.747581 4.753190 5.510313 6.903297 8.237374 0.000000 8.356150 4.984616 7.076905 2.144171 5.999061 3.261756 4.550896 3.653438 1.109523 2.175640 5.749042 5.110362 5.020775 3.507103 3.223480 7.016082 5.921603 6.416476 7.310569 4.403313 5.644957 6.338176 7.676518 8.537059 1.784677 0.000000 7.338217 4.559082 4.437903 1.021597 4.829333 2.058290 2.589494 3.356169 2.109634 2.590078 4.030134 4.540781 2.520646 3.139356 3.966534 4.985914 5.821653 3.871920 4.943839 5.356949 6.157783 5.427226 6.870518 5.897052 2.960811 2.667445 0.000000 6.016812 2.931036 5.887082 2.724947 6.841679 4.031650 4.722020 5.075323 2.188805 1.109208 6.130678 6.384855 4.475225 2.179308 5.259439 7.058162 7.510645 5.685448 6.894079 6.569646 7.592864 4.478003 5.688431 7.308208 3.099106 2.551829 2.407924 0.000000 6.426954 3.000778 7.309853 3.432201 7.242572 4.586122 5.556369 5.232758 2.168512 1.107283 6.814181 6.550011 5.658847 2.179493 5.079379 7.902816 7.434876 6.925204 7.969621 6.187547 7.285077 4.631915 5.738326 8.722482 2.550211 2.418387 3.617828 1.775152 0.000000 6.761552 4.778389 2.511647 2.649354 4.703837 2.828962 2.222402 4.249129 3.822296 3.896478 3.499606 4.967561 1.095830 3.729318 5.302179 3.921406 6.396521 2.125143 3.428928 6.619571 7.094347 5.049614 6.433349 3.974220 4.459467 4.565768 1.939369 3.614579 4.998282 0.000000 5.243833 2.469928 4.660289 2.762359 5.394097 3.285480 3.469003 4.368686 2.821795 2.193639 4.619746 5.266067 3.243933 1.104542 5.083243 5.367438 6.477166 4.250535 5.238405 6.313867 6.920812 2.867268 4.371225 5.972270 3.088116 3.859933 2.684668 2.561217 3.104929 2.797280 0.000000 5.644821 2.481408 6.407899 3.530295 6.000666 4.038608 4.629643 4.651336 2.855720 2.191040 5.593052 5.572446 4.813941 1.104955 4.986097 6.528938 6.495503 5.869502 6.666663 6.005176 6.680840 3.060756 4.378363 7.680841 2.608010 3.806694 3.858094 3.102260 2.517013 4.493461 1.796948 0.000000 10.012267 6.672095 7.585794 2.705473 4.672428 2.790449 4.208715 2.197290 2.510223 4.037437 4.921708 3.481382 5.246823 4.877150 1.093229 6.340145 3.927255 6.565224 7.043456 2.146916 3.439626 7.623435 9.064975 8.954489 2.237442 2.309068 3.633514 4.612898 4.386544 5.266200 4.950095 4.813672 0.000000 10.319044 8.684243 4.669233 5.882770 2.572016 4.647239 3.459889 4.839504 7.118159 7.837586 2.161414 3.936603 3.921448 7.301539 6.220403 1.094232 4.837033 3.447222 2.172538 6.781125 6.188441 8.134841 9.441794 4.965593 7.028329 7.905684 6.015498 8.091229 8.845083 5.015498 6.328656 7.362319 7.001050 0.000000 12.186372 9.507340 8.197522 5.916639 2.571627 4.650189 4.846182 3.472108 6.526950 7.786720 3.939909 2.165334 6.229328 7.683013 3.929805 4.839506 1.094443 6.794668 6.199200 3.456473 2.179360 9.470718 10.886600 9.039318 5.905596 6.986272 6.701967 8.460726 8.419231 7.053125 7.228195 7.287273 5.020739 4.628012 0.000000 9.145322 8.194252 2.786769 6.239464 4.556918 5.406148 3.961136 6.182762 7.551490 7.877700 3.459582 5.769869 3.452821 7.236798 7.609584 2.156020 6.956199 2.206506 1.093944 8.492878 8.208563 7.517878 8.666576 2.578702 7.759568 8.382766 5.961594 7.843150 8.963683 4.324035 6.140247 7.591241 8.130365 2.506551 6.961200 0.000000 12.071752 8.721315 9.574261 5.049338 5.312333 4.693416 5.923602 3.461629 4.819602 6.259145 6.113844 3.949666 7.205412 6.907876 2.159117 7.511700 3.434189 8.383795 8.524425 1.095558 2.195857 9.497933 10.899736 10.839274 4.180842 4.614464 6.017562 6.978480 6.422967 7.455317 7.015842 6.543206 2.468671 7.870217 4.359702 9.556186 0.000000 13.031881 9.946706 9.853503 6.290947 4.559306 5.400601 6.187263 3.964467 6.439361 7.835507 5.771548 3.461442 7.613714 8.081116 3.440469 6.957532 2.161504 8.503964 8.218985 2.196080 1.095688 10.289429 11.694632 10.906053 5.689157 6.569564 7.239508 8.604725 8.187211 8.186659 7.946810 7.589526 4.333537 6.963613 2.525172 9.112627 2.522119 0.000000 3.801742 2.464317 6.287249 5.558402 7.217795 5.850495 5.835669 6.646199 5.288635 4.334092 6.582740 7.228656 5.568622 2.825864 7.313700 7.033782 8.233724 6.107277 6.841087 8.303351 8.711941 1.107210 2.142838 7.222878 5.178346 6.283479 5.561390 4.813408 4.687127 5.294050 2.877678 2.638004 7.300070 7.796908 8.800171 7.490111 8.964383 9.601985 0.000000 3.001400 2.483349 4.938042 5.416410 7.263258 5.778269 5.469327 6.870099 5.491105 4.469897 6.333218 7.479595 4.777693 3.106530 7.721829 6.554589 8.687366 5.098559 6.026619 8.877923 9.306958 1.102932 2.180216 5.799242 5.703665 6.468349 5.101661 4.551647 5.073439 4.361389 2.729619 3.512666 7.664425 7.419296 9.249845 6.571572 9.617676 10.291213 1.799893 0.000000 2.420684 3.823694 7.212908 7.744670 9.316582 8.084149 7.835052 9.006296 7.556414 6.397042 8.531114 9.518627 7.249392 4.999072 9.754174 8.672949 10.573469 7.441819 8.186809 10.775724 11.143723 2.176618 1.101179 7.802647 7.585950 8.497855 7.536257 6.599431 6.674537 6.898783 4.982447 5.037395 9.712851 9.395875 11.056717 8.581598 11.449605 12.032999 2.489022 2.541004 0.000000 2.429228 2.988766 8.022165 7.503850 9.722883 8.081542 8.146133 8.945929 6.990436 5.670730 9.025977 9.673508 7.681082 4.478600 9.448110 9.428624 10.666180 8.168541 9.058271 10.460558 11.020277 2.191038 1.100245 8.847982 7.022595 7.797056 7.359282 5.917664 5.666661 7.172139 4.857144 4.476961 9.242250 10.230621 11.284634 9.618188 10.987781 11.889526 2.544566 3.107901 1.810687 0.000000 8.855592 8.404987 2.135025 6.923972 6.487178 6.499883 5.154907 7.577734 8.240239 8.314172 5.216020 7.517930 4.086463 7.813289 8.911835 4.216220 8.827340 2.787339 2.883358 9.985241 9.953613 7.886137 8.879149 1.107218 8.730820 8.963645 6.313575 7.962696 9.405713 4.476475 6.741150 8.446967 9.191747 4.771922 8.995325 2.380617 10.977704 10.932659 8.186361 6.828732 8.879219 9.902861 0.000000 7.667181 7.564771 2.135810 6.937082 6.464074 6.512938 5.163486 7.598462 8.088543 7.963154 5.208694 7.511357 4.092703 7.154100 8.972877 4.203030 8.817830 2.791222 2.877437 10.042095 9.973354 6.700198 7.565017 1.107304 8.454722 8.966764 6.402452 7.741583 9.014358 4.479710 6.081377 7.681246 9.291566 4.751414 8.962423 2.370911 11.059847 10.949778 6.952003 5.621735 7.409848 8.621525 1.810268 0.000000 7.461042 7.541295 2.046489 7.075776 7.487350 6.951812 5.741782 8.206152 8.208012 7.945939 6.138854 8.379683 4.421082 7.347566 9.476904 5.349931 9.766347 3.333008 3.965532 10.670494 10.805071 6.974290 7.766975 1.099834 8.785436 8.960257 6.328824 7.481099 8.977204 4.433434 6.346952 8.086356 9.609822 6.061736 10.053767 3.672574 11.618225 11.836642 7.472809 5.887078 7.778802 8.819597 1.803491 1.803333 0.000000 C19H21ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:24,20,21,10,15,17,19,16,23,9,14,22,13,18,8,7,12,11,6,1,4,5,3,2/CRV:2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:45ClSONN2C3C3C3CCC3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s4;s9;s5s7;s5s8;s7;s2s10;s8;s11;s12;s3s13;s16s18;s15;s17s20;s2;s1s22;s3;s9;s9;s4;s10;s10;s13;s14;s14;s15;s16;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357075 0.1056841 0.0805102 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= 18915 NPrTT= 94093 LenC2= 15503 LenP2D= 46767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.78D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 277 277 278 278 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.75283464622 -1777.82221368053 -0.069379034312 -1777.92605619143 -0.103842510898 -1777.42840807428 0.497648117147 -1778.01918863974 -0.590780565456 -1778.06495879794 -0.045770158200 -1778.07072136659 -0.005762568655 -1778.07118869214 -0.000467325553 -1778.07124927386 -0.000060581720 -1778.07126514867 -0.000015874805 -1778.07141368917 -0.000148540496 -1778.07141986222 -0.000006173053 -1778.07141363835 0.000006223866 -1778.07142032978 -0.000006691429 -1778.07142062135 -0.000000291570 -1778.07142062475 -0.000000003397 -1778.07142062497 -0.000000000221 -1778.07142062504 -0.000000000072 -1778.07142062502 0.000000000019 -1778.07142063 19 1.771046452135e+03 -8.539560455251e+03 2.810155966852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.01D+03 2.08D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.34D+02 2.13D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.21D+00 7.29D-02. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.54D-04 2.31D-03. 93 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.36D-07 3.29D-05. 16 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.46D-11 4.59D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.53D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.720 -79.304 330.186 54.543 21.729 184.463 584.102 -156.141 682.346 185.114 91.012 399.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7218.300S Sun May 7 02:01:49 2017 -100.68551 -88.07904 -18.79728 -14.02769 -13.97734 -9.97061 -9.96597 -9.96329 -9.95613 -9.95068 -9.94187 -9.93529 -9.93396 -9.93273 -9.92290 -9.92076 -9.91856 -9.91582 -9.90941 -9.90829 -9.90753 -9.90540 -9.90515 -9.89802 -9.16415 -7.67974 -6.99004 -6.97621 -6.97606 -5.70329 -5.69885 -5.68810 -0.97239 -0.87452 -0.84985 -0.77998 -0.77705 -0.76057 -0.74605 -0.72150 -0.69764 -0.69282 -0.67958 -0.66610 -0.65398 -0.62993 -0.60720 -0.59100 -0.56705 -0.55330 -0.54321 -0.53710 -0.53488 -0.50399 -0.49285 -0.47513 -0.44880 -0.44686 -0.43604 -0.43387 -0.42791 -0.42329 -0.41776 -0.41274 -0.40356 -0.40178 -0.39094 -0.38692 -0.37823 -0.37756 -0.37089 -0.36979 -0.36416 -0.36135 -0.34125 -0.33909 -0.33580 -0.32907 -0.32303 -0.31844 -0.30853 -0.30553 -0.29925 -0.29207 -0.28490 -0.28063 -0.25643 -0.25297 -0.24957 -0.23048 -0.22150 -0.20702 -0.19524 -0.19152 -0.16420 -0.09135 -0.04267 -0.03315 -0.03241 -0.00525 -0.00109 0.01912 0.02181 0.03735 0.04589 0.07281 0.08189 0.08597 0.09333 0.09580 0.09788 0.10461 0.10844 0.12546 0.13070 0.13363 0.13710 0.14077 0.14647 0.14797 0.14937 0.15592 0.15827 0.16141 0.16399 0.16655 0.17036 0.17452 0.18280 0.18867 0.19248 0.19676 0.20637 0.20911 0.21386 0.22452 0.22685 0.23392 0.24203 0.24278 0.24698 0.25133 0.26050 0.26342 0.26750 0.27505 0.27952 0.28299 0.28773 0.28979 0.29291 0.29787 0.29958 0.30355 0.30403 0.30927 0.32148 0.32823 0.33615 0.34321 0.34762 0.35140 0.35713 0.35926 0.36519 0.37239 0.37360 0.37860 0.38248 0.38911 0.39257 0.39863 0.40242 0.40702 0.41407 0.41697 0.42449 0.42820 0.43661 0.43930 0.44682 0.45384 0.46318 0.47186 0.48371 0.48892 0.49716 0.50069 0.50897 0.52106 0.52687 0.53517 0.55369 0.56151 0.56932 0.59373 0.60117 0.60599 0.61489 0.61979 0.62544 0.63770 0.64600 0.65763 0.68179 0.68642 0.70404 0.70634 0.71033 0.72116 0.72749 0.73550 0.74960 0.76637 0.78332 0.79434 0.80948 0.81562 0.82853 0.84056 0.85561 0.85852 0.88253 0.90059 0.90085 0.92630 0.93366 0.93836 0.95470 0.96200 0.97443 0.98672 0.99633 1.00696 1.00840 1.02119 1.03143 1.04049 1.05987 1.06960 1.07755 1.08211 1.09451 1.10042 1.10860 1.12763 1.14014 1.14210 1.14576 1.16105 1.17587 1.19881 1.21377 1.23073 1.24239 1.24965 1.27008 1.28746 1.36235 1.36735 1.38014 1.47226 1.48782 1.51085 1.53859 1.78962 5.14832 5.15346 5.28139 5.90317 5.91015 5.92751 7.37643 8.64344 22.26322 22.44771 22.46126 22.50162 22.50791 22.51727 22.56108 22.57277 22.58721 22.59992 22.61351 22.64105 22.64683 22.69095 22.69759 22.73197 22.76405 22.78582 22.79746 31.52472 31.59687 41.55504 191.61358 217.51314 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 45 Cl S O N N 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 H H H H H -0.057916 0.187990 -0.269006 -0.421731 -0.046820 0.292657 0.297886 0.206302 -0.386438 -0.404922 -0.117631 -0.096567 -0.507701 -0.658007 -0.317432 -0.319668 -0.321032 0.280846 -0.358915 -0.292557 -0.235997 -0.557324 -0.562833 -0.536391 0.243911 0.224217 0.298435 0.218731 0.229231 0.217630 0.270837 0.253995 0.250028 0.263976 0.262573 0.246564 0.225701 0.229039 0.252928 0.281374 0.268963 0.273870 0.222820 0.220867 0.247521 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 24 Cl S O N N C C C C C C C C C C C C C C C C C C C -0.057916 0.187990 -0.269006 -0.123296 -0.046820 0.292657 0.297886 0.206302 0.081689 0.043040 -0.117631 -0.096567 -0.290071 -0.133176 -0.067405 -0.055692 -0.058460 0.280846 -0.112351 -0.066856 -0.006959 -0.023021 -0.019999 0.154817 0.00000 -1.49297552e-01 -2.04687218e-02 2.60816682e-01 3.19719565e+02 -7.93037932e+01 3.30185500e+02 5.45430670e+01 2.17285390e+01 1.84463028e+02 -5.7720 -4.8873 -2.9618 0.0011 0.0014 0.0018 7.0662 8.5015 22.0037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4200 8.4831 21.9614 27.2679 48.0178 57.4333 72.8891 78.9816 98.1996 115.1599 120.6389 142.1710 159.5262 188.8244 210.2687 229.7707 239.2568 254.2547 267.6034 277.8889 285.4749 310.8752 325.5765 383.6392 384.6059 412.2544 428.7783 434.5809 468.3956 498.0887 514.4305 534.4716 541.2514 571.7506 586.3455 601.3458 619.7429 636.7428 639.5551 663.1082 689.7263 719.7455 735.2626 748.3588 767.0562 773.8091 784.6939 825.8211 833.8684 847.7127 866.7628 869.7335 871.5517 888.9770 921.7371 941.6165 951.9839 959.5363 966.0565 988.4967 1010.3432 1020.5668 1032.5484 1049.5060 1053.1538 1081.7376 1111.3456 1113.9280 1120.7051 1128.5474 1143.6464 1158.4083 1168.5531 1172.8285 1182.9051 1207.1067 1215.9397 1228.8309 1252.7896 1263.1442 1276.6577 1282.2087 1291.0121 1294.4504 1305.6689 1339.2295 1344.7961 1358.6796 1382.0081 1395.4577 1427.4361 1434.1607 1436.5462 1439.2442 1440.6399 1450.5153 1458.5464 1468.6486 1469.5350 1474.7158 1478.1011 1483.3083 1507.3777 1522.2728 1548.7465 1554.0953 1614.4350 1636.1377 2960.4551 2961.6876 2981.1676 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