Gaussian 09 GINC-KIMIK2026 CBGUSER 000002165 EM64L-G09RevD.01 10-Apr-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 333.68649999999974 0 1 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30160.inp" -scrdir="/scratch/" chk=000002165.chk nprocshared=4 mem=7GB #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 000002165 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 12 45 6 8 9 11 16 39 19 23 7 26 27 10 12 13 28 29 14 30 31 11 32 15 17 33 34 35 36 37 38 17 40 18 20 41 19 21 22 23 42 24 43 25 44 46 25 47 1.7212 1.3625 0.9726 1.4632 1.4621 1.4623 1.4052 1.4151 1.0154 1.3465 1.3526 1.4931 1.0959 1.0972 1.3948 1.3948 1.5192 1.0979 1.0949 1.5193 1.0973 1.0946 1.3974 1.0875 1.3975 1.3949 1.0956 1.0943 1.0961 1.0955 1.0942 1.096 1.3949 1.0872 1.4013 1.3875 1.0867 1.4107 1.4052 1.3922 1.3801 1.0841 1.3919 1.0867 1.397 1.0895 1.0851 1.3893 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 12 6 6 8 11 11 16 19 3 3 3 7 7 26 6 6 10 3 3 3 13 13 28 3 3 3 14 14 30 7 7 11 4 4 10 2 2 7 8 8 8 33 33 34 9 9 9 36 36 37 11 11 17 4 4 18 12 12 15 16 16 19 5 5 18 16 16 23 18 18 24 19 19 25 5 5 20 21 21 25 1 1 22 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 45 8 9 9 16 39 39 23 7 26 27 26 27 27 10 12 12 13 28 29 28 29 29 14 30 31 30 31 31 11 32 32 10 15 15 7 17 17 33 34 35 34 35 35 36 37 38 37 38 38 17 40 40 18 20 20 15 41 41 19 21 21 18 22 22 23 42 42 24 43 43 25 44 44 20 46 46 25 47 47 22 24 24 109.0557 110.4354 110.4235 110.4907 132.4917 113.406 113.7056 118.2176 112.3261 111.4721 109.7975 104.7304 111.5898 106.7002 119.2847 120.7154 119.9999 111.1858 111.6074 111.5479 109.1421 106.1581 106.9587 111.1852 112.0842 110.8629 109.8051 105.102 107.5092 120.1871 119.6815 120.0827 120.1994 120.1658 119.6345 120.7685 119.2322 119.9991 111.815 112.6524 109.4062 109.2086 107.1494 106.318 111.8023 112.5251 109.529 109.0183 107.2637 106.4303 120.1781 120.5854 119.2365 121.757 118.0403 120.2027 120.0014 120.7811 119.2175 118.0802 121.5889 120.3309 121.8507 120.0929 118.0564 117.5313 123.047 119.403 120.4021 122.1868 117.4086 121.6228 118.9616 119.4156 124.1175 115.057 120.8246 119.572 119.4032 121.0247 119.9787 120.0055 120.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 45 45 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 16 16 39 39 11 11 39 39 23 23 19 19 3 3 26 26 27 27 6 6 12 12 6 6 10 10 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 32 32 4 4 10 10 2 2 7 7 11 11 40 40 4 4 20 20 4 4 18 18 16 16 21 21 16 16 19 19 5 5 18 18 16 16 42 42 18 18 43 43 19 19 44 44 21 21 47 47 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 16 16 16 16 19 19 23 23 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 17 7 26 27 7 26 27 13 28 29 13 28 29 14 30 31 14 30 31 10 15 10 15 18 20 18 20 18 22 20 46 10 12 10 12 10 12 11 32 11 32 2 17 2 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 15 4 15 17 40 17 40 15 41 15 41 12 41 12 41 19 21 19 21 23 42 23 42 5 22 5 22 24 43 24 43 25 44 25 44 5 46 5 46 25 47 25 47 1 24 1 24 1 22 1 22 -179.9122 -0.0749 -59.9959 -177.1838 64.7956 177.4995 60.3116 -57.7089 179.9983 -57.8762 61.7081 -57.5366 64.589 -175.8268 -59.9941 63.3323 -176.529 177.5338 -59.1399 60.9989 30.1665 -150.05 -157.6775 22.106 -150.0156 30.0445 37.8464 -142.0935 0.0093 -179.997 -0.0074 179.6518 -45.0042 134.9424 76.1355 -103.9178 -168.8031 11.1436 179.9433 -2.5932 -0.0038 177.4597 -0.1066 -179.9427 179.8397 0.0036 -48.0365 75.4031 -166.5749 -171.581 -48.1414 69.8806 73.4569 -163.1035 -45.0815 -47.6161 75.4674 -166.3685 -172.2372 -49.1537 69.0105 72.3971 -164.5194 -46.3553 179.7892 0.0046 2.336 -177.4487 -179.79 0.2396 -0.0053 -179.9756 -179.8429 0.1162 -0.0043 179.9548 0.0052 -179.9546 179.9759 0.0161 -179.9384 0.0618 0.0002 -179.9996 179.9425 1.5252 0.0017 -178.4156 -0.0059 -179.9997 179.994 0.0001 -179.9985 0.5822 0.0017 -179.4177 -179.9917 -0.0037 0.0022 179.9902 0.0019 -179.6386 178.4792 -1.1614 -0.0058 -179.8776 179.4407 -0.4312 179.9957 -0.0064 0.0077 -179.9943 -179.994 0.008 -0.1243 179.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16298 LenP2D= 50370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.81D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00167 0.00350 0.00689 0.00797 0.00952 0.01270 0.01568 0.01638 0.01704 0.01767 0.01970 0.02051 0.02076 0.02103 0.02108 0.02131 0.02139 0.02149 0.02155 0.02159 0.02161 0.02165 0.02169 0.02182 0.02193 0.02210 0.02231 0.02240 0.02281 0.02339 0.02353 0.02563 0.02798 0.04423 0.04639 0.04987 0.05518 0.05549 0.05576 0.05700 0.05720 0.05729 0.06649 0.09570 0.09711 0.10195 0.12955 0.13052 0.13413 0.15322 0.15470 0.15903 0.15975 0.15981 0.15996 0.15998 0.15999 0.16001 0.16010 0.16019 0.16053 0.16084 0.16115 0.16177 0.16302 0.17609 0.19871 0.21352 0.22349 0.22419 0.22556 0.22603 0.23181 0.23479 0.23545 0.24229 0.24452 0.24563 0.24779 0.24880 0.24998 0.25088 0.27643 0.28691 0.30471 0.30606 0.31147 0.33849 0.33944 0.33969 0.34105 0.34132 0.34177 0.34182 0.34259 0.34286 0.34328 0.34378 0.34463 0.34639 0.34879 0.35136 0.35197 0.35202 0.35226 0.35294 0.35415 0.35931 0.36955 0.37343 0.37784 0.39326 0.41579 0.41908 0.42502 0.43108 0.43790 0.44059 0.44480 0.45204 0.45404 0.45668 0.46155 0.46369 0.46632 0.46691 0.47228 0.47485 0.49396 0.51667 0.52365 0.52835 0.53414 0.54241 RFO step: Lambda=-3.20856575D-08. 1 2 0.00076492 0.00000031 0.00000020 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.44885 2.66889 1.86910 2.80376 2.81696 2.81257 2.69737 2.63682 1.92834 2.62716 2.55237 2.88381 2.09129 2.10867 2.66304 2.68463 2.91115 2.11657 2.09045 2.91161 2.11635 2.08685 2.68108 2.06760 2.67914 2.66963 2.08731 2.08737 2.08991 2.08591 2.08851 2.09002 2.66409 2.07176 2.75052 2.66613 2.07445 2.73970 2.70485 2.70846 2.68573 2.06254 2.64298 2.07253 2.62643 2.06483 2.07331 2.68920 2.06622 1.93254 1.94192 1.96399 1.97788 2.24351 2.00784 2.02784 2.02617 1.97564 1.89519 1.95909 1.88830 1.89937 1.84007 2.11718 2.09631 2.06880 1.98097 1.94016 1.86767 1.91632 1.89660 1.85681 1.97073 1.94328 1.87930 1.91723 1.89120 1.85746 2.11939 2.03633 2.12722 2.13639 2.06623 2.07908 2.03738 2.13816 2.10756 1.92530 1.96208 1.92251 1.88108 1.89751 1.87334 1.92171 1.95753 1.92600 1.88359 1.89753 1.87570 2.09695 2.09624 2.08994 2.07864 2.15356 2.05054 2.09428 2.10006 2.08878 2.05558 2.15832 2.06926 2.15835 2.04180 2.08301 2.08943 2.11249 2.08030 2.12084 2.11021 2.05151 2.08725 2.05541 2.14052 2.18543 2.02062 2.07699 2.07200 2.11332 2.09778 2.08818 2.06156 2.13337 -3.10830 0.04671 -1.37353 2.81243 0.78514 2.66835 0.57113 -1.45616 2.80193 -1.31078 0.70984 -1.24742 0.92305 2.94367 -1.30314 0.86317 2.89305 2.75771 -1.35917 0.67071 0.64760 -2.55317 -2.59469 0.48772 -2.93724 0.23708 0.30603 -2.80284 0.00553 3.14068 0.01614 3.13925 -0.36186 2.82579 1.73928 -1.35625 -2.55296 0.63470 -3.11951 -0.00131 -0.02328 3.09493 -0.02503 3.10339 -3.12183 0.00659 -0.95393 1.14613 -3.04874 -3.13725 -1.03719 1.05113 1.12164 -3.06149 -0.97317 -1.00840 1.08934 -3.10316 3.09425 -1.09119 0.99949 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0.00002 -0.00003 0.00044 0.00039 -0.00006 -0.00007 -0.00048 -0.00049 0.00003 0.00010 -0.00022 -0.00014 0.00059 0.00069 0.00056 0.00066 0.00051 0.00060 -0.00002 -0.00005 -0.00012 -0.00014 0.00004 -0.00007 0.00013 0.00002 -0.00063 -0.00066 -0.00069 -0.00080 -0.00083 -0.00086 -0.00072 -0.00075 -0.00078 0.00087 0.00090 0.00091 0.00085 0.00089 0.00090 0.00087 0.00091 0.00092 0.00006 0.00011 0.00008 0.00014 0.00004 0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00009 -0.00008 -0.00010 -0.00009 -0.00011 -0.00048 -0.00055 -0.00047 -0.00054 0.00032 0.00018 0.00031 0.00017 0.00031 0.00024 0.00038 0.00031 -0.00014 -0.00032 -0.00022 -0.00039 -0.00023 -0.00017 -0.00016 -0.00011 0.00005 -0.00003 0.00018 0.00010 -0.00003 -0.00015 0.00015 0.00002 -0.00005 -0.00008 -0.00011 -0.00014 0.00015 0.00018 0.00027 0.00031 3.44877 2.66889 1.86912 2.80369 2.81698 2.81256 2.69741 2.63681 1.92831 2.62722 2.55235 2.88380 2.09126 2.10872 2.66305 2.68467 2.91114 2.11659 2.09046 2.91163 2.11639 2.08683 2.68105 2.06760 2.67916 2.66963 2.08730 2.08735 2.08989 2.08592 2.08849 2.08999 2.66407 2.07176 2.75057 2.66613 2.07445 2.73977 2.70482 2.70844 2.68573 2.06255 2.64297 2.07255 2.62645 2.06483 2.07332 2.68921 2.06621 1.93257 1.94189 1.96397 1.97795 2.24349 2.00780 2.02792 2.02615 1.97564 1.89520 1.95915 1.88824 1.89939 1.84005 2.11721 2.09628 2.06880 1.98110 1.94019 1.86754 1.91636 1.89659 1.85674 1.97077 1.94327 1.87927 1.91722 1.89123 1.85743 2.11939 2.03627 2.12728 2.13647 2.06616 2.07906 2.03734 2.13822 2.10755 1.92536 1.96204 1.92248 1.88105 1.89755 1.87336 1.92168 1.95755 1.92592 1.88363 1.89754 1.87573 2.09698 2.09618 2.08997 2.07863 2.15358 2.05054 2.09426 2.10002 2.08883 2.05555 2.15842 2.06919 2.15838 2.04176 2.08303 2.08947 2.11239 2.08036 2.12090 2.11022 2.05144 2.08729 2.05537 2.14052 2.18543 2.02066 2.07695 2.07201 2.11332 2.09776 2.08822 2.06159 2.13331 -3.10764 0.04749 -1.37360 2.81244 0.78514 2.66824 0.57109 -1.45620 2.80152 -1.31102 0.70945 -1.24784 0.92281 2.94328 -1.30278 0.86355 2.89336 2.75807 -1.35879 0.67103 0.64763 -2.55320 -2.59425 0.48810 -2.93730 0.23700 0.30555 -2.80333 0.00556 3.14078 0.01592 3.13911 -0.36127 2.82648 1.73984 -1.35559 -2.55245 0.63530 -3.11953 -0.00136 -0.02339 3.09479 -0.02499 3.10332 -3.12170 0.00662 -0.95456 1.14547 -3.04943 -3.13804 -1.03801 1.05027 1.12092 -3.06224 -0.97395 -1.00753 1.09025 -3.10225 3.09510 -1.09030 1.00038 1.07260 -3.11280 -1.02212 3.10101 0.01907 -0.01595 -3.09788 -3.08201 0.07037 0.00234 -3.12847 -3.14140 -0.01277 0.01426 -3.14030 -0.01872 3.13576 3.11213 -0.01659 -3.06625 0.08241 0.04456 -3.08997 3.08322 -0.01084 -0.02615 -3.12021 -0.03592 3.11218 3.09898 -0.03610 -3.11693 0.06339 0.03178 -3.07109 -3.12143 0.01532 0.01408 -3.13235 -0.00521 -3.12785 3.08973 -0.03292 -0.00487 -3.13183 3.09926 -0.02771 -3.14068 0.01379 0.00599 -3.12273 3.13559 -0.01869 -0.02050 3.10840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004957 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.040510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 12 45 6 8 9 11 16 39 19 23 7 26 27 10 12 13 28 29 14 30 31 11 32 15 17 33 34 35 36 37 38 17 40 18 20 41 19 21 22 23 42 24 43 25 44 46 25 47 1.8251 1.4123 0.9891 1.4837 1.4907 1.4883 1.4274 1.3953 1.0204 1.3902 1.3507 1.526 1.1067 1.1159 1.4092 1.4206 1.5405 1.12 1.1062 1.5408 1.1199 1.1043 1.4188 1.0941 1.4177 1.4127 1.1046 1.1046 1.1059 1.1038 1.1052 1.106 1.4098 1.0963 1.4555 1.4109 1.0977 1.4498 1.4313 1.4333 1.4212 1.0915 1.3986 1.0967 1.3898 1.0927 1.0972 1.4231 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 12 6 6 8 11 11 16 19 3 3 3 7 7 26 6 6 10 3 3 3 13 13 28 3 3 3 14 14 30 7 7 11 4 4 10 2 2 7 8 8 8 33 33 34 9 9 9 36 36 37 11 11 17 4 4 18 12 12 15 16 16 19 5 5 18 16 16 23 18 18 24 19 19 25 5 5 20 21 21 25 1 1 22 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 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116.9868 119.3476 119.7153 121.0367 119.1925 121.5153 120.9061 117.5429 119.5905 117.7664 122.6425 125.2161 115.7729 119.0028 118.7167 121.084 120.1938 119.6441 118.1188 122.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 45 45 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 16 16 39 39 11 11 39 39 23 23 19 19 3 3 26 26 27 27 6 6 12 12 6 6 10 10 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 7 7 32 32 4 4 10 10 2 2 7 7 11 11 40 40 4 4 20 20 4 4 18 18 16 16 21 21 16 16 19 19 5 5 18 18 16 16 42 42 18 18 43 43 19 19 44 44 21 21 47 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 16 16 16 16 19 19 23 23 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 17 7 26 27 7 26 27 13 28 29 13 28 29 14 30 31 14 30 31 10 15 10 15 18 20 18 20 18 22 20 46 10 12 10 12 10 12 11 32 11 32 2 17 2 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 15 4 15 17 40 17 40 15 41 15 41 12 41 12 41 19 21 19 21 23 42 23 42 5 22 5 22 24 43 24 43 25 44 25 44 5 46 5 46 25 47 25 47 1 24 1 24 1 22 1 -178.0927 2.6762 -78.6977 161.1405 44.9851 152.8852 32.7235 -83.432 160.539 -75.1022 40.6707 -71.4717 52.8872 168.66 -74.6642 49.4562 165.7596 158.0049 -77.8747 38.4287 37.105 -146.2861 -148.6649 27.944 -168.2915 13.5834 17.5342 -160.5909 0.3167 179.9477 0.9245 179.8658 -20.7331 161.906 99.6535 -77.7073 -146.2737 36.3655 -178.735 -0.0751 -1.3337 177.3263 -1.4343 177.8111 -178.8676 0.3778 -54.6563 65.6683 -174.68 -179.751 -59.4264 60.2253 64.2651 -175.4104 -55.7587 -57.777 62.4149 -177.7981 177.2874 -62.5207 57.2663 61.4055 -178.4026 -58.6155 177.6713 1.0864 -0.9185 -177.5035 -176.5884 4.029 0.1344 -179.2482 -179.9863 -0.7302 0.8128 -179.9311 -1.0678 179.6712 178.317 -0.944 -175.6555 4.7534 2.5799 -177.0112 176.6374 -0.6315 -1.5158 -178.7847 -2.076 178.3012 177.5365 -2.0863 -178.5785 3.6503 1.8334 -175.9378 -178.8318 0.8878 0.8159 -179.4645 -0.3011 -179.2109 177.0183 -1.8915 -0.2776 -179.432 177.5657 -1.5887 -179.945 0.7947 0.3496 -178.9107 179.6477 -1.0813 -1.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 333.68649999999974 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.122229 0.000000 10.519582 4.075430 0.000000 6.781801 5.562533 5.136970 0.000000 5.074159 8.923324 6.533082 4.197012 0.000000 10.726769 2.856749 1.463216 4.921519 7.201487 0.000000 9.986697 2.397198 2.455673 3.705201 6.657995 1.493130 0.000000 10.953584 4.161950 1.462119 5.278623 6.564255 2.402652 2.889389 0.000000 11.446651 4.982239 1.462265 6.513115 7.483335 2.402599 3.744663 2.402676 0.000000 8.624121 3.665778 2.905700 2.429618 5.360151 2.492430 1.394772 3.307940 4.290406 0.000000 8.102377 4.157299 4.247044 1.405249 5.234902 3.781218 2.420384 4.395281 5.664128 1.397418 0.000000 10.791072 1.362544 3.631597 4.200083 7.657976 2.510479 1.394825 3.755906 4.825084 2.415861 2.794839 0.000000 11.030057 5.670512 2.459961 6.018163 6.301187 3.759244 4.289926 1.519238 2.857545 4.402028 5.412483 5.227687 0.000000 11.266372 5.542521 2.460148 6.860257 7.824143 2.881733 4.239463 3.758446 1.519329 4.696214 6.086282 5.371249 4.243948 0.000000 9.079658 3.653879 5.017296 2.429248 6.462443 4.282808 2.789755 5.005372 6.427446 2.415968 1.397463 2.416027 6.180886 6.920409 0.000000 5.910948 6.604823 5.307239 1.415108 2.782351 5.458259 4.500427 5.416249 6.582084 3.123576 2.581426 5.261495 5.810947 6.935741 3.757329 0.000000 10.382693 2.378779 4.770735 3.704988 7.573739 3.789330 2.415959 4.739117 6.076696 2.789638 2.420399 1.394897 6.101508 6.618911 1.394871 4.961352 0.000000 4.509900 7.853535 6.438303 2.460417 2.409886 6.607971 5.720051 6.676864 7.607552 4.326016 3.775432 6.503969 6.959384 7.779806 4.886062 1.401326 6.154577 0.000000 4.010685 8.916386 6.954339 3.726770 1.346461 7.379379 6.678279 7.143021 7.986731 5.300592 4.959899 7.593096 7.131694 8.169842 6.140252 2.411356 7.362514 1.410655 0.000000 6.698392 6.606882 4.715151 2.402870 2.414222 5.199481 4.459848 4.591183 5.934594 3.214680 3.078369 5.348879 4.711185 6.506169 4.268214 1.387520 5.270104 2.417683 2.763711 0.000000 3.990291 8.249949 7.324753 2.882198 3.683326 7.260281 6.271831 7.691179 8.501586 4.928846 4.190889 6.905831 8.142451 8.517146 5.094985 2.449739 6.403278 1.405192 2.442652 3.712280 0.000000 2.705050 10.157366 8.203579 4.862986 2.372960 8.600776 7.919491 8.479760 9.164186 6.536896 6.154345 8.826777 8.436308 9.209988 7.288946 3.674514 8.550855 2.403236 1.392189 4.155769 2.775115 0.000000 6.292436 7.857381 5.449693 3.654404 1.352633 6.179480 5.652389 5.316542 6.469401 4.445778 4.438521 6.640915 5.056765 7.005642 5.646550 2.366479 6.638412 2.730436 2.316213 1.380115 4.135241 3.598201 0.000000 2.699005 9.591955 8.524037 4.273970 4.168294 8.507993 7.592953 8.948477 9.617928 6.253638 5.572899 8.258487 9.303711 9.522843 6.454482 3.717342 7.759273 2.427284 2.822025 4.844794 1.391934 2.413241 4.967223 0.000000 1.721228 10.467108 8.914482 5.091999 3.658252 9.110849 8.326901 9.297070 9.916679 6.951090 6.419224 9.127471 9.432582 9.839205 7.432536 4.189864 8.732891 2.788714 2.435028 5.019854 2.403436 1.397012 4.751223 1.389333 0.000000 10.541465 3.384553 2.125112 5.151549 7.417427 1.095949 2.064634 3.368791 2.678167 2.829800 4.106481 3.056842 4.579006 2.526275 4.681606 5.687748 4.262835 6.682853 7.471304 5.607196 7.198489 8.589849 6.543048 8.364595 8.996769 0.000000 11.803318 2.412898 2.105356 5.813686 8.216501 1.097250 2.153851 2.690536 2.632813 3.407031 4.567833 2.624242 4.087769 3.227007 4.803491 6.439202 4.012963 7.636060 8.428474 6.142946 8.270855 9.670111 7.137804 9.541827 10.177960 1.759599 0.000000 11.986298 3.827583 2.127336 6.055598 7.618312 2.661786 3.244533 1.097939 2.715613 3.999447 5.022570 3.775483 2.146506 4.129282 5.377728 6.345092 4.842575 7.649930 8.180806 5.569022 8.612050 9.529203 6.347126 9.904361 10.315106 3.689294 2.482612 0.000000 10.389041 3.960800 2.124288 4.443677 6.030785 2.689758 2.560911 1.094921 3.367766 2.741846 3.584318 3.303131 2.105415 4.576584 4.145180 4.654039 4.027724 5.987283 6.544055 3.863670 6.990689 7.915641 4.746582 8.292449 8.697360 3.685345 3.108858 1.762276 0.000000 12.480011 4.807291 2.132808 7.243258 8.458129 2.711619 4.110602 2.679016 1.097319 4.922209 6.257466 4.944875 3.226929 2.154585 6.831591 7.434406 6.272048 8.534945 8.972011 6.778971 9.409654 10.183095 7.380027 10.572569 10.924320 3.095804 2.472465 2.528329 3.708725 0.000000 11.437932 5.940609 2.115748 6.915014 7.262209 3.362835 4.562442 2.674266 1.094591 4.892179 6.224927 5.699901 2.495300 2.091188 7.099175 6.769299 6.876050 7.732193 7.921342 5.952777 8.743667 9.075215 6.265247 9.799683 9.948216 3.669697 3.657627 3.108987 3.663148 1.767759 0.000000 8.092338 4.544904 2.670773 2.663809 4.686720 2.687984 2.151776 3.292266 3.929460 1.087474 2.158433 3.398900 4.109967 4.208098 3.402941 2.873518 3.876522 3.936834 4.714572 2.813604 4.684666 5.929404 3.836586 5.917239 6.450369 2.854427 3.748345 4.182098 2.920302 4.754245 4.375175 0.000000 10.142012 6.240259 2.657934 5.672281 5.401857 4.045052 4.497625 2.178395 3.083617 4.300267 5.290102 5.608086 1.095572 4.215837 6.261011 5.243472 6.398142 6.261197 6.288816 4.091444 7.494651 7.544648 4.233550 8.571855 8.592407 4.699065 4.610401 3.070048 2.551284 3.750388 2.558255 3.767911 0.000000 11.894903 6.170637 2.877668 7.041778 7.184700 4.195783 5.003980 2.187738 2.708522 5.280918 6.385372 5.920467 1.094309 4.110559 7.124715 6.833020 6.921890 7.938508 8.053757 5.741632 9.114887 9.318093 5.994079 10.245060 10.334950 4.936749 4.346426 2.447673 3.033179 2.864607 2.119041 4.955990 1.785128 0.000000 11.295693 6.035819 3.389112 6.225570 6.408870 4.538031 4.826355 2.148510 3.909564 4.881007 5.680967 5.585395 1.096093 5.326465 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AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.552934 0.000000 10.931505 4.255028 0.000000 6.927295 5.665514 5.180162 0.000000 5.189680 9.101405 6.710929 4.295887 0.000000 11.394029 2.822313 1.483684 5.052622 7.481948 0.000000 10.469296 2.412048 2.512712 3.783136 6.837522 1.526047 0.000000 11.134202 4.738945 1.490672 5.491485 6.468375 2.455124 3.166408 0.000000 11.739843 5.209526 1.488349 6.431991 7.624916 2.471565 3.786745 2.488807 0.000000 9.067915 3.700600 2.884249 2.494179 5.531111 2.559211 1.409221 3.431812 4.206131 0.000000 8.342245 4.239428 4.292065 1.427385 5.323607 3.870033 2.466590 4.674760 5.620536 1.418768 0.000000 11.151634 1.412313 3.811334 4.254084 7.803231 2.553862 1.420644 4.307797 5.005215 2.432436 2.828084 0.000000 10.520846 6.198175 2.535103 5.749993 5.625738 3.817967 4.357922 1.540514 3.145742 4.181219 5.288175 5.595116 0.000000 11.430204 5.719938 2.524845 6.510299 7.860033 3.149852 4.243194 3.829419 1.540759 4.496201 5.822003 5.438076 4.323382 0.000000 9.205121 3.753902 5.152616 2.443677 6.530182 4.369585 2.843958 5.503180 6.494128 2.445554 1.417740 2.444260 6.339739 6.735075 0.000000 6.109888 6.652853 5.314321 1.395344 2.902015 5.563776 4.531228 5.432580 6.492889 3.144365 2.542931 5.267890 5.307502 6.630646 3.719842 0.000000 10.583882 2.476866 4.961392 3.739495 7.675389 3.857409 2.463030 5.355680 6.237402 2.816304 2.450509 1.412710 6.473636 6.569844 1.409776 4.946199 0.000000 4.655499 8.014933 6.568584 2.457800 2.503834 6.898130 5.900885 6.732219 7.620583 4.497145 3.820996 6.617088 6.421285 7.590542 4.875878 1.455511 6.191261 0.000000 4.126110 9.102675 7.138588 3.761020 1.390234 7.713955 6.886893 7.124455 8.091813 5.495945 5.025124 7.734027 6.502561 8.131570 6.152228 2.487401 7.423049 1.449786 0.000000 6.843322 6.653638 4.696170 2.470685 2.461318 5.221960 4.443570 4.505672 5.873878 3.181045 3.073807 5.367968 4.140308 6.269461 4.315262 1.410853 5.321072 2.450436 2.783086 0.000000 4.096028 8.514987 7.513971 2.929299 3.776695 7.666376 6.565427 7.857814 8.528187 5.205364 4.325999 7.114228 7.684034 8.307899 5.146109 2.544966 6.509247 1.431345 2.476851 3.791348 0.000000 2.787780 10.437762 8.482091 4.943540 2.407356 9.069624 8.237291 8.513367 9.356075 6.833772 6.289387 9.054262 7.823875 9.278758 7.345132 3.800980 8.666783 2.488555 1.433257 4.216207 2.836908 0.000000 6.404051 7.969748 5.537094 3.750352 1.350659 6.315429 5.729128 5.178772 6.539483 4.514187 4.490216 6.729048 4.394021 6.952204 5.721093 2.449136 6.730648 2.787922 2.325652 1.421229 4.215146 3.625256 0.000000 2.793569 9.903042 8.771200 4.326036 4.245230 9.000606 7.943676 9.105902 9.706891 6.576817 5.724154 8.505575 8.801183 9.406899 6.505653 3.820139 7.876090 2.469358 2.856966 4.917737 1.398607 2.463048 5.030306 0.000000 1.825055 10.766186 9.182121 5.141330 3.681598 9.612163 8.668779 9.372815 10.063131 7.264355 6.552210 9.364276 8.838291 9.836052 7.469324 4.284967 8.837207 2.830703 2.439919 5.059868 2.427716 1.389849 4.764859 1.423061 0.000000 11.720348 3.031345 2.114878 5.523902 8.122664 1.106661 2.146627 3.382056 2.521101 3.123982 4.371820 2.956973 4.638653 2.702314 4.813108 6.123084 4.239586 7.366042 8.245207 5.944861 7.993250 9.538888 7.043699 9.294341 9.980612 0.000000 12.352537 2.475088 2.167972 5.856633 8.277627 1.115860 2.161703 2.636978 2.960479 3.396518 4.585041 2.699852 4.158926 3.888730 4.850210 6.398730 4.085787 7.787422 8.584678 5.969513 8.589893 9.971839 7.043822 9.946865 10.552295 1.768300 0.000000 12.239421 4.881507 2.163820 6.518597 7.497467 2.860105 3.817099 1.120041 2.721768 4.363954 5.601080 4.760700 2.190083 4.230295 6.270373 6.515838 5.918437 7.833436 8.208056 5.568350 8.959523 9.597896 6.193075 10.217097 10.479771 3.711430 2.617621 0.000000 10.838478 4.242235 2.100142 4.881188 6.208861 2.519058 2.713686 1.106220 3.405746 2.944103 3.999203 3.679433 2.165133 4.613919 4.700838 4.927402 4.574508 6.308789 6.797304 4.047740 7.420284 8.221799 4.880472 8.714349 9.042682 3.599375 2.622982 1.782512 0.000000 12.820212 5.087429 2.163937 7.259086 8.652122 2.679726 4.177183 2.922815 1.119924 4.891710 6.303399 5.189646 3.809688 2.190880 7.003041 7.428139 6.531064 8.619556 9.134392 6.805207 9.511331 10.424472 7.516059 10.726415 11.124696 2.621559 2.768128 2.728450 3.801850 0.000000 11.711398 6.155146 2.105421 6.860581 7.403125 3.391577 4.598813 2.559494 1.104312 4.820052 6.202730 5.880094 2.676613 2.159906 7.194357 6.700674 7.058097 7.751558 8.026404 5.906872 8.768062 9.257049 6.341889 9.877881 10.079682 3.597477 3.814594 2.747742 3.624878 1.781324 0.000000 8.694589 4.547308 2.467087 2.775405 4.936940 2.712991 2.137126 3.072215 3.661600 1.094125 2.202210 3.406256 3.510186 3.893521 3.451689 2.967856 3.909187 4.225528 5.029678 2.766435 5.080685 6.364877 3.923731 6.379178 6.911316 3.239381 3.682462 4.124420 2.866966 4.530698 4.112379 0.000000 9.425192 6.387627 2.765075 4.958576 4.591837 4.016252 4.266803 2.185078 3.510565 3.741647 4.720082 5.566051 1.104556 4.373673 5.917474 4.366774 6.276561 5.391543 5.433761 3.198399 6.666515 6.742398 3.398710 7.742488 7.750951 4.784528 4.591499 3.109987 2.533363 4.385110 3.127679 2.917863 0.000000 11.012542 6.880429 2.880168 6.605182 6.205051 4.302670 5.093938 2.211613 2.935117 4.983000 6.172984 6.381786 1.104590 4.058759 7.264134 6.117484 7.356383 7.127608 7.116756 4.982846 8.368110 8.361729 5.085405 9.420612 9.394938 4.946989 4.641950 2.557231 3.104446 3.569747 2.124271 4.207707 1.784717 0.000000 10.824082 6.697838 3.478939 6.216179 5.739366 4.602645 5.020190 2.184066 4.143960 4.845792 5.801194 6.121847 1.105935 5.402458 6.770145 5.693360 6.914935 6.790557 6.751387 4.400656 8.125505 8.063352 4.489275 9.215473 9.162023 5.522143 4.767106 2.528993 2.475896 4.663287 3.639638 4.296236 1.796446 1.780779 0.000000 10.414510 6.170907 2.772523 5.941886 7.007542 3.568103 4.350717 4.010520 2.182112 4.248079 5.473733 5.642361 4.216438 1.103818 6.542885 5.926372 6.610440 6.753565 7.232770 5.618387 7.456963 8.315839 6.214090 8.486272 8.862815 3.263082 4.482612 4.644020 4.723249 3.107659 2.505368 3.466997 3.998431 3.992448 5.321765 0.000000 11.625610 5.115430 2.839779 6.387394 8.319409 2.913601 3.906593 4.289928 2.209046 4.326545 5.581268 4.922501 5.049031 1.105191 6.326891 6.732439 6.043565 7.722496 8.438968 6.563317 8.296610 9.587388 7.418463 9.436278 10.016434 2.128840 3.660664 4.679088 4.896570 2.574468 3.099337 3.950201 5.069082 4.952098 6.109920 1.786240 0.000000 12.179783 6.618234 3.474213 7.576450 8.677330 4.124704 5.311000 4.636542 2.186878 5.601802 6.923159 6.459569 5.001205 1.105992 7.830263 7.640769 7.626622 8.531759 8.991126 7.244199 9.238130 10.080228 7.817268 10.274665 10.650139 3.605910 4.722231 4.874394 5.525305 2.513897 2.491834 4.973133 5.137070 4.519120 6.048016 1.795904 1.782848 0.000000 6.622770 6.143330 6.099240 1.020433 4.812936 5.847908 4.501932 6.476382 7.321706 3.323218 2.076465 4.749318 6.769697 7.289417 2.605895 2.060327 3.985379 2.599083 4.020425 3.337106 2.558128 4.993684 4.491495 3.901291 4.924076 6.224508 6.638305 7.485830 5.842853 8.130048 7.799361 3.699577 5.969417 7.615820 7.229538 6.707131 7.072935 8.344558 0.000000 8.921527 4.645074 6.218019 2.665141 6.735250 5.465837 3.940127 6.507410 7.566039 3.442694 2.184305 3.436062 7.253275 7.766295 1.096326 3.948441 2.173255 4.886569 6.205028 4.741395 4.947909 7.277598 6.080728 6.224654 7.262414 5.889097 5.922587 7.285815 5.657803 8.096244 8.239185 4.369023 6.765187 8.207675 7.614936 7.512486 7.348784 8.860147 2.441668 0.000000 11.309346 2.736844 5.939103 4.615233 8.617063 4.735872 3.457817 6.292147 7.174697 3.914047 3.443117 2.183299 7.466572 7.509735 2.173712 5.868735 1.097750 7.048292 8.312621 6.301674 7.252718 9.511892 7.702326 8.580480 9.604447 5.046769 4.797156 6.751476 5.479425 7.366102 8.030310 5.006797 7.321814 8.357745 7.850604 7.614613 6.910035 8.537734 4.696234 2.497282 0.000000 7.929908 5.834953 3.904440 2.751134 3.419323 4.396729 3.690092 3.554184 5.190039 2.626300 2.816492 4.635975 3.371413 5.795217 3.983493 2.183954 4.761694 3.457512 3.871868 1.091452 4.713367 5.304285 2.173556 5.921263 6.139233 5.236676 5.037031 4.580131 2.992636 6.030498 5.265886 2.305553 2.605286 4.333229 3.603977 5.309246 6.083281 6.795613 3.726024 4.583115 5.756170 0.000000 4.932780 7.953537 7.422288 2.645866 4.694232 7.372660 6.182346 7.897522 8.457148 4.912007 3.909646 6.577181 7.933324 8.169864 4.536760 2.815300 5.873841 2.205491 3.481611 4.204466 1.096737 3.932251 4.914595 2.139516 3.410840 7.613932 8.285606 8.975091 7.420652 9.381315 8.831222 4.966798 6.978321 8.644620 8.441893 7.391216 8.014018 9.127422 1.986836 4.266854 6.543630 4.963292 0.000000 2.957904 11.264316 9.043040 5.890577 2.587552 9.756075 9.018819 8.969573 9.851560 7.633321 7.188321 9.900824 8.118122 9.824715 8.284230 4.655199 9.579196 3.465965 2.169630 4.814221 3.929296 1.092661 3.931706 3.465280 2.182631 10.261735 10.637086 10.023125 8.735193 10.928920 9.637682 7.083748 7.054647 8.584671 8.274790 8.847388 10.231316 10.568369 6.018795 8.251422 10.445499 5.869529 5.024636 0.000000 13.010454 0.989087 5.231963 6.108737 9.738273 3.808681 3.252470 5.642699 6.195874 4.418656 4.706701 1.990393 7.089669 6.677989 3.935586 7.193042 2.536063 8.526068 9.672191 7.288596 8.935542 10.982189 8.635627 10.314107 11.241749 3.979092 3.419561 5.752259 5.059045 6.040310 7.139934 5.354138 7.265706 7.812756 7.522537 7.119526 6.024047 7.563922 6.465361 4.654929 2.372822 6.499552 8.305996 11.841621 0.000000 7.267232 8.223717 5.485265 4.639789 2.077661 6.420050 6.032674 4.886402 6.409766 4.977116 5.165131 7.088172 3.872156 7.001378 6.371915 3.436487 7.239701 3.885049 3.309319 2.176165 5.311631 4.482968 1.097151 6.091047 5.718724 7.221784 7.046482 5.801007 4.676631 7.337988 6.060798 4.329898 2.993134 4.511938 3.774968 6.339070 7.587736 7.800840 5.455010 6.816949 8.216140 2.485746 6.001620 4.584593 8.928710 0.000000 2.910130 10.420466 9.556051 4.995710 5.337506 9.683057 8.582508 9.984998 10.469266 7.263444 6.339267 9.043604 9.763472 10.068319 6.976229 4.716221 8.328751 3.464412 3.949987 5.907505 2.175012 3.444318 6.105744 1.093394 2.187621 9.895657 10.638434 11.093200 9.583913 11.470560 10.704913 7.143328 8.715589 10.376660 10.218259 9.156420 10.011355 10.922734 4.400887 6.595507 8.950230 6.870757 2.470670 4.361217 10.772448 7.173900 0.000000 0.3458724 0.0879687 0.0775205 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16230 LenP2D= 49951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.32D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1472.94027945247 -1473.10640772666 -0.166128274195 -1473.30724736626 -0.200839639600 -1473.27281531621 0.034432050051 -1473.38371961618 -0.110904299972 -1473.38859062932 -0.004871013139 -1473.38898766597 -0.000397036651 -1473.38921172316 -0.000224057190 -1473.38921923793 -0.000007514773 -1473.38896207466 0.000257163277 -1473.38897788097 -0.000015806308 -1473.38897713104 0.000000749924 -1473.38897805397 -0.000000922927 -1473.38897806390 -0.000000009933 -1473.38897806482 -0.000000000921 -1473.38897806509 -0.000000000270 -1473.38897806508 0.000000000017 -1473.38897807 17 1.468876863196e+03 -7.871744442545e+03 2.719303427143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. 1.69609985e+00 -1.76780612e+00 -2.27498427e-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 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041869804 0.003969630 0.015065075 0.033224145 0.011471473 0.010105737 -0.008158116 0.001834745 -0.000298468 -0.027594387 -0.012939695 -0.000232247 0.006973812 0.033991455 -0.018105308 0.000867130 -0.005333410 0.007910609 0.004606166 0.010243442 -0.001368468 -0.009577098 0.008430054 -0.009623062 -0.012276007 0.009192687 0.013683941 -0.000421768 0.000468830 0.005184412 -0.009592332 0.016482813 -0.004621943 -0.019612822 -0.006700930 -0.006198719 0.001788521 0.006296358 -0.011569205 0.006455286 0.003442726 0.011245602 -0.001951034 -0.012881035 -0.005043387 0.052673592 -0.020025091 -0.004218910 -0.010020079 -0.006647120 -0.001512693 0.001413252 -0.022511791 0.007026122 0.002317945 -0.006265018 0.000617102 0.013409717 -0.001563792 -0.001677906 -0.011789556 -0.008898866 0.008620023 -0.034848471 0.007851969 0.010475972 -0.021641755 0.025186934 -0.002142222 0.011109632 -0.024884885 0.006663456 0.028282283 0.020244616 -0.021230553 0.000954940 0.007299511 0.007258180 0.011052586 -0.007123296 -0.001270816 0.013830123 -0.004629275 -0.003175453 -0.003149192 -0.008614419 0.003472594 0.014776410 -0.002017396 -0.003326183 -0.002149813 0.001945587 -0.008135760 0.001184998 0.005328243 -0.000286243 -0.004698776 0.001226426 0.004074981 0.002618030 0.005515248 0.001725799 -0.000154657 -0.000124828 -0.007235224 -0.005786247 -0.001227252 -0.000988467 0.001196611 -0.005067458 0.004436257 0.002734509 0.005653845 0.003232279 -0.004002990 -0.006083205 0.002566127 -0.004383322 -0.003750404 -0.003366232 0.003669347 -0.006803758 -0.002084540 0.005429752 -0.003182353 -0.000078561 0.004812123 -0.002955055 0.001582102 0.000302201 0.003631478 -0.001921807 0.008418650 -0.012070474 -0.003838773 0.003202840 0.005653746 -0.004603458 -0.003626376 -0.003061009 0.003208235 0.052673592 0.011713542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.42516801053 -1473.42518099071 -0.000012980182 -1473.42518078693 0.000000203781 -1473.42518104318 -0.000000256251 -1473.42518105299 -0.000000009806 -1473.42518105787 -0.000000004881 -1473.42518105805 -0.000000000183 -1473.42518105813 -0.000000000082 -1473.42518106 8 1.467022407065e+03 -7.798515979436e+03 2.683808222446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 V V V V V -100.700816 -18.802128 -14.043582 -13.988915 -13.986849 -9.973108 -9.971640 -9.969343 -9.957126 -9.947619 -9.934070 -9.931373 -9.928229 -9.925487 -9.923768 -9.921910 -9.921314 -9.920112 -9.918593 -9.918294 -9.915322 -9.907709 -9.907122 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0.175652 0.179949 0.182153 0.185754 0.193135 0.200763 0.205502 0.208848 0.215698 0.217349 0.225312 0.231416 0.237540 0.240439 0.243534 0.247292 0.252753 0.263141 0.270151 0.272180 0.274904 0.280103 0.285378 0.287926 0.292373 0.301992 0.306623 0.310114 0.316578 0.321209 0.323076 0.335473 0.338576 0.343953 0.347053 0.350690 0.354252 0.356727 0.357784 0.361219 0.362468 0.370599 0.375429 0.376354 0.381194 0.384818 0.390477 0.395890 0.401338 0.407005 0.409015 0.413153 0.417610 0.420115 0.423403 0.429302 0.436329 0.449927 0.453771 0.455850 0.467179 0.472111 0.476161 0.489011 0.494871 0.504818 0.506991 0.520588 0.527363 0.538275 0.544945 0.549249 0.561437 0.575039 0.583646 0.604790 0.615520 0.620933 0.627774 0.630717 0.636925 0.654364 0.664568 0.670150 0.673253 0.689068 0.701185 0.708106 0.718092 0.724518 0.732051 0.746968 0.752122 0.768972 0.788946 0.809855 0.818325 0.848151 0.862640 0.873423 0.885428 0.887865 0.908192 0.922357 0.923324 0.939422 0.943244 0.947277 0.956519 0.967595 0.970444 0.982566 0.987561 1.000592 1.011673 1.019944 1.032887 1.040424 1.060104 1.071865 1.072833 1.090595 1.097382 1.116640 1.125351 1.134349 1.138655 1.141591 1.161038 1.176205 1.190127 1.205171 1.212668 1.222662 1.240481 1.273715 1.315684 1.323714 1.348641 1.380804 1.403499 1.431461 1.438454 1.477456 1.498279 1.511167 1.548506 1.724745 5.877240 5.910925 5.912746 8.810916 22.267708 22.317359 22.468857 22.513801 22.535582 22.542318 22.560787 22.572376 22.578766 22.608647 22.631347 22.644313 22.651252 22.671798 22.695088 22.698141 22.705765 22.733594 22.775983 22.789217 31.530156 31.548738 31.562121 41.511388 217.712523 137.016893 29.116989 22.045235 22.049626 22.045969 15.955715 15.956051 15.956379 15.956514 15.954002 15.955112 15.952704 15.954494 15.954672 15.956959 15.954537 15.954028 15.954822 15.958995 15.959065 15.953171 15.952816 15.953258 15.956877 15.957095 21.398092 20.479088 20.497476 20.497605 2.576948 1.835161 1.827667 1.708437 2.002466 1.613730 2.154828 1.803831 1.586641 1.701799 1.397239 1.725279 1.971601 1.526620 1.495280 1.699139 1.589153 1.599111 1.391178 1.522097 1.636534 1.370247 1.533400 1.445312 1.457010 1.493450 1.502155 1.375262 1.167374 1.361742 1.365746 1.471839 1.108950 1.309362 1.282788 1.302330 1.054075 1.297989 1.232766 1.555962 1.219890 1.508881 1.269800 1.346979 1.176332 1.545342 1.569960 1.227056 1.515069 1.561926 1.352172 1.287549 1.619929 1.319341 1.339248 1.262247 1.705450 2.394603 1.411930 1.198585 1.552998 1.560328 1.890093 1.674404 1.694355 1.545399 1.513578 1.405000 1.621067 2.512527 1.905724 1.499952 1.623419 1.520030 1.141469 1.370312 1.493638 1.145716 1.357905 1.212616 1.387307 1.509352 1.389653 1.483328 1.628032 1.185398 1.583843 1.606781 1.401974 1.417896 1.319187 1.279294 1.327423 1.488792 1.350528 1.397785 1.408577 1.103720 1.473943 1.262899 1.333697 1.315750 1.311459 1.458158 1.308064 1.330747 1.334683 1.381960 1.521133 1.489893 1.498021 1.500337 1.328980 1.677503 1.318866 1.258171 1.459287 1.447831 1.770710 1.284831 1.447086 1.567402 1.548353 1.525231 1.515365 1.575686 1.819884 1.507073 1.839156 1.639456 1.540033 1.914851 1.586500 1.569030 1.850244 1.909281 2.242033 1.904229 1.932555 1.855317 1.986924 2.083147 2.220819 2.056524 2.068999 1.708160 2.132706 2.144130 1.757242 1.778477 2.231774 2.104969 1.779116 2.027230 1.728691 2.486588 1.867399 2.321326 2.014755 1.901668 1.860189 1.860956 2.140161 2.349891 2.155053 2.126406 2.044522 2.434131 2.670215 2.139790 2.352561 2.267977 3.439088 2.614872 2.642008 2.818819 2.519016 2.238362 2.661374 2.248033 2.537836 2.430629 2.701203 2.504481 2.433280 2.490290 2.283819 2.380314 2.403738 2.281045 2.392674 2.647191 2.373242 2.865797 2.775286 2.754495 2.780370 2.997365 2.901756 2.695690 2.909819 2.943123 2.827701 2.798009 2.904673 2.588333 2.914660 2.830210 2.879297 2.804088 2.792278 2.880068 2.671380 2.840463 2.891845 2.777442 2.755838 2.821779 2.819640 2.636989 3.254078 2.686922 2.793884 2.885583 2.689950 2.845758 2.740015 2.800946 2.830759 2.772976 2.827558 2.773025 2.898509 2.855473 2.806437 2.783213 3.030278 2.982960 3.000512 3.790673 3.403859 3.680470 3.892380 5.043455 16.519214 16.516320 16.579447 34.860198 57.409680 57.408110 57.407142 57.402095 57.410904 57.403404 57.410492 57.404001 57.405335 57.410026 57.389018 57.383717 57.394731 57.399046 57.395539 57.398022 57.398360 57.392599 57.380917 57.385518 80.070514 80.071487 80.068736 105.845430 561.921437 1.467022407065D+03 PT10726.500S 2017-04-10T23:03:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.001956 -0.412861 -0.063937 -0.531556 -0.025848 -0.522772 0.365532 -0.318109 -0.320005 -0.529695 0.507382 0.083640 -0.749718 -0.742859 -0.473943 0.318776 -0.414924 0.245501 0.026115 -0.297006 -0.384131 -0.282996 -0.404497 -0.250462 -0.173915 0.236693 0.237181 0.191432 0.226264 0.178978 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97459 1.01037 1.08788 0.92865 1.78286 1.80290 1.80177 0.22889 0.22744 0.22777 0.66976 0.92372 0.90675 0.58689 0.97033 0.95985 1.13230 0.85945 0.94716 0.90015 1.05145 1.09614 1.30706 0.32320 0.29762 0.52118 1.15941 0.83089 0.82839 0.76941 1.19214 0.88852 0.92362 0.40439 0.06243 0.07459 1.15904 0.83121 0.81032 0.76724 0.96142 0.99933 1.17533 0.15846 0.20066 0.45521 1.15978 0.83026 0.88808 0.76682 0.98831 1.02975 0.89888 0.02783 0.23815 0.21579 1.17428 0.81412 0.72657 0.68972 0.89995 0.80205 0.94988 0.16038 0.04337 0.21773 1.17437 0.81388 0.75355 0.40985 0.91802 0.89156 0.78359 -0.14747 -0.15022 0.21630 1.17435 0.81424 0.73282 0.62084 0.91485 0.91500 0.79158 0.16313 0.12140 0.07446 1.17435 0.81425 0.73343 0.61608 0.89543 0.87225 0.85589 0.15758 0.13650 0.05117 1.17432 0.81390 0.74684 0.57967 0.90785 0.95051 0.77583 0.12170 0.22463 0.23521 1.17434 0.81410 0.75799 0.32102 0.81382 0.93934 0.83132 -0.08829 -0.22648 0.17001 1.17442 0.81388 0.76636 0.38262 0.75408 0.95056 0.83320 0.02470 0.02828 0.19757 1.17425 0.81433 0.72524 0.68958 0.90025 0.89100 0.91584 0.19354 0.16837 0.21962 1.17426 0.81434 0.72688 0.67948 0.92191 0.91645 0.86649 0.22560 0.21825 0.13159 1.17434 0.81409 0.74640 0.56236 0.91876 0.91127 0.79616 0.17486 0.11168 0.24774 1.17439 0.81397 0.76638 0.30811 0.90187 0.84607 0.82019 -0.10223 0.01937 0.10819 1.17432 0.81412 0.74429 0.53212 0.91143 0.91334 0.81087 0.06017 0.13001 0.27232 1.17427 0.81380 0.74500 0.48955 0.89754 0.88408 0.84577 -0.08843 -0.08053 0.06726 1.17439 0.81382 0.76385 0.40796 0.91388 0.85248 0.80852 -0.03410 0.14278 0.18586 1.17428 0.81406 0.74574 0.52907 0.94045 0.88309 0.82654 0.15992 0.05080 0.18495 1.17435 0.81403 0.74913 0.54928 0.91428 0.87801 0.82761 0.10023 0.17470 0.16725 1.17437 0.81397 0.75393 0.54405 0.90759 0.89643 0.81621 0.10843 0.13746 0.14110 1.17444 0.81409 0.76848 0.50959 0.87202 0.89673 0.80961 0.14847 0.19215 0.20560 1.17437 0.81406 0.75106 0.54021 0.91093 0.87276 0.83399 0.05319 0.11034 0.20718 1.17451 0.81396 0.75033 0.65586 0.75312 0.91624 0.86292 -0.03792 0.05094 0.15369 0.51229 0.25809 0.50913 0.25637 0.51210 0.29819 0.51674 0.26321 0.51299 0.30157 0.51798 0.27863 0.50779 0.16928 0.51003 0.25620 0.51255 0.27535 0.50921 0.27902 0.50890 0.26190 0.51272 0.27790 0.50936 0.28151 0.49851 0.19871 0.51470 0.24848 0.51322 0.26712 0.51340 0.22938 0.51777 0.27636 0.50708 0.20574 0.48433 0.15835 0.51680 0.24638 0.51184 0.23260 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 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.058290 -0.435714 -0.133784 -0.518221 -0.043658 -0.478046 0.336577 -0.322674 -0.306919 -0.530450 0.492835 0.074337 -0.692020 -0.675245 -0.457673 0.343685 -0.362992 0.251687 -0.029440 -0.308896 -0.348871 -0.293537 -0.391169 -0.268097 -0.093666 0.229619 0.234502 0.189713 0.220054 0.185440 0.203389 0.322928 0.233767 0.212101 0.211774 0.229197 0.209374 0.209138 0.302780 0.236822 0.219663 0.257219 0.205871 0.287182 0.357325 0.236824 0.255558 0.00000 2.17671005e+00 -1.73980694e+00 1.78053773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5326 -4.4221 0.4526 7.0972 -168.4097 -136.2053 -158.1240 5.5838 -5.7196 0.4064 -14.1634 18.0410 -3.8777 5.5838 -5.7196 0.4064 277.8613 -119.2684 -2.0803 99.8630 -71.1274 0.8147 40.7562 -6.3078 -2.8012 15.7347 -14591.5096 -2838.3485 -1159.7892 -38.9364 15.2308 -132.2374 107.7151 -14.1393 38.3717 -2460.1218 -2502.0734 -729.1597 37.2733 -74.3976 81.3342 0 -1473.4251811 7.98E-9 1.421E-5 -10.5301083,13.4130653,-2.882957,4.1514459,-4.2523979,0.3021306 C01 [X(C20H22Cl1N3O1)] 2.17671 -1.7398069 0.1780538 @ 0.000004598 -0.000002411 0.000004207 0.000017953 0.000013137 0.000020488 -0.000007143 -0.000022895 -0.000005580 -0.000040225 -0.000029134 -0.000002279 0.000013069 0.000018186 -0.000012862 -0.000010340 0.000022375 -0.000007843 -0.000002909 0.000052125 -0.000001799 -0.000016014 0.000032592 0.000017659 -0.000001168 0.000008243 0.000019796 0.000001918 -0.000018866 0.000001189 0.000024665 0.000005378 -0.000001336 -0.000029972 -0.000050193 -0.000015711 -0.000004613 -0.000003495 -0.000014148 0.000005009 0.000001611 0.000024775 0.000002821 0.000010213 0.000002163 0.000021889 0.000017796 -0.000003389 0.000003652 0.000006974 0.000002909 0.000023601 -0.000039426 0.000019841 -0.000021092 -0.000002459 0.000011706 -0.000015635 0.000022220 -0.000018933 -0.000038999 0.000022133 -0.000007929 -0.000001909 -0.000005457 0.000005301 -0.000011912 -0.000003068 0.000003974 0.000032901 -0.000020466 0.000011024 -0.000015452 0.000018419 -0.000010854 -0.000004161 -0.000004736 -0.000011592 0.000012171 -0.000003149 -0.000002980 0.000008496 -0.000009284 -0.000013614 0.000004052 -0.000009431 0.000006605 0.000010408 -0.000002246 -0.000004016 0.000007740 -0.000013376 0.000006220 0.000000785 -0.000002470 0.000004303 0.000001513 0.000000831 -0.000000714 -0.000005559 -0.000009457 -0.000005694 0.000006612 0.000001330 0.000009565 -0.000000046 -0.000004219 -0.000000339 0.000002292 0.000008466 -0.000004257 -0.000008106 -0.000005377 -0.000011225 0.000011420 0.000012764 0.000006529 -0.000003941 0.000003415 -0.000003599 0.000003199 0.000002422 0.000003788 0.000005016 -0.000009550 0.000005258 0.000006069 -0.000003893 -0.000003422 0.000006009 0.000002214 -0.000001929 0.000003132 -0.000006690 -0.000014675 0.000004520 -0.000002659 0.000000602 -0.000006313 0.000001562 -0.000007186 333.68649999999974 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000002165 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.68649999999974 0 1 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31093.inp" -scrdir="/scratch/" chk=000002165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002165 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000104 0.000026 0.084875 0.025122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.323533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2174.2601920828 302 700 302 94 94 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 47 47 47 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 0 0 333.68649999999974 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.552934 0.000000 10.931505 4.255027 0.000000 6.927295 5.665513 5.180161 0.000000 5.189680 9.101405 6.710929 4.295887 0.000000 11.394029 2.822313 1.483683 5.052622 7.481948 0.000000 10.469296 2.412048 2.512712 3.783136 6.837522 1.526047 0.000000 11.134202 4.738945 1.490673 5.491485 6.468374 2.455124 3.166408 0.000000 11.739843 5.209526 1.488350 6.431991 7.624916 2.471565 3.786745 2.488808 0.000000 9.067915 3.700599 2.884249 2.494179 5.531111 2.559211 1.409221 3.431813 4.206132 0.000000 8.342245 4.239427 4.292065 1.427385 5.323607 3.870033 2.466591 4.674761 5.620536 1.418768 0.000000 11.151633 1.412313 3.811334 4.254084 7.803230 2.553862 1.420644 4.307798 5.005215 2.432435 2.828083 0.000000 10.520845 6.198175 2.535104 5.749993 5.625738 3.817966 4.357921 1.540514 3.145743 4.181219 5.288175 5.595116 0.000000 11.430203 5.719938 2.524846 6.510298 7.860032 3.149852 4.243193 3.829420 1.540759 4.496201 5.822002 5.438076 4.323383 0.000000 9.205120 3.753902 5.152616 2.443676 6.530181 4.369585 2.843959 5.503180 6.494129 2.445554 1.417739 2.444260 6.339738 6.735075 0.000000 6.109887 6.652853 5.314321 1.395345 2.902014 5.563776 4.531229 5.432580 6.492890 3.144365 2.542932 5.267890 5.307501 6.630646 3.719842 0.000000 10.583882 2.476866 4.961392 3.739495 7.675389 3.857410 2.463031 5.355681 6.237403 2.816304 2.450509 1.412710 6.473636 6.569844 1.409776 4.946199 0.000000 4.655499 8.014932 6.568584 2.457800 2.503833 6.898130 5.900885 6.732220 7.620583 4.497145 3.820996 6.617088 6.421285 7.590542 4.875877 1.455510 6.191260 0.000000 4.126110 9.102674 7.138588 3.761020 1.390233 7.713954 6.886893 7.124455 8.091813 5.495944 5.025124 7.734026 6.502560 8.131569 6.152227 2.487400 7.423048 1.449786 0.000000 6.843322 6.653638 4.696170 2.470685 2.461318 5.221960 4.443570 4.505672 5.873878 3.181045 3.073807 5.367968 4.140307 6.269461 4.315261 1.410853 5.321071 2.450436 2.783086 0.000000 4.096028 8.514987 7.513971 2.929299 3.776695 7.666377 6.565428 7.857815 8.528188 5.205365 4.326000 7.114228 7.684034 8.307899 5.146108 2.544966 6.509247 1.431345 2.476851 3.791348 0.000000 2.787780 10.437762 8.482091 4.943541 2.407356 9.069624 8.237291 8.513367 9.356075 6.833772 6.289388 9.054262 7.823874 9.278758 7.345132 3.800980 8.666782 2.488556 1.433257 4.216208 2.836907 0.000000 6.404052 7.969748 5.537094 3.750353 1.350659 6.315429 5.729128 5.178771 6.539483 4.514188 4.490216 6.729048 4.394020 6.952204 5.721093 2.449136 6.730648 2.787922 2.325652 1.421230 4.215147 3.625256 0.000000 2.793568 9.903042 8.771200 4.326037 4.245230 9.000607 7.943677 9.105902 9.706892 6.576818 5.724154 8.505575 8.801183 9.406899 6.505653 3.820139 7.876089 2.469358 2.856966 4.917737 1.398607 2.463048 5.030306 0.000000 1.825055 10.766186 9.182121 5.141331 3.681598 9.612164 8.668780 9.372815 10.063132 7.264355 6.552210 9.364276 8.838291 9.836052 7.469324 4.284967 8.837207 2.830703 2.439920 5.059869 2.427716 1.389850 4.764860 1.423061 0.000000 11.720348 3.031345 2.114878 5.523902 8.122664 1.106661 2.146627 3.382056 2.521101 3.123982 4.371819 2.956973 4.638653 2.702314 4.813108 6.123084 4.239587 7.366042 8.245207 5.944861 7.993250 9.538888 7.043699 9.294342 9.980612 0.000000 12.352537 2.475088 2.167972 5.856633 8.277627 1.115861 2.161703 2.636979 2.960480 3.396518 4.585040 2.699852 4.158927 3.888731 4.850210 6.398731 4.085787 7.787422 8.584678 5.969513 8.589894 9.971839 7.043822 9.946865 10.552295 1.768300 0.000000 12.239421 4.881507 2.163821 6.518597 7.497467 2.860105 3.817098 1.120041 2.721769 4.363954 5.601080 4.760700 2.190083 4.230296 6.270373 6.515839 5.918437 7.833436 8.208056 5.568351 8.959524 9.597896 6.193075 10.217098 10.479771 3.711430 2.617621 0.000000 10.838478 4.242235 2.100142 4.881188 6.208861 2.519058 2.713686 1.106220 3.405746 2.944103 3.999203 3.679433 2.165133 4.613919 4.700838 4.927402 4.574509 6.308789 6.797303 4.047740 7.420284 8.221799 4.880472 8.714349 9.042682 3.599375 2.622982 1.782512 0.000000 12.820211 5.087429 2.163937 7.259086 8.652122 2.679725 4.177182 2.922815 1.119923 4.891710 6.303398 5.189646 3.809689 2.190880 7.003041 7.428139 6.531065 8.619555 9.134391 6.805207 9.511331 10.424472 7.516058 10.726415 11.124696 2.621558 2.768128 2.728451 3.801850 0.000000 11.711398 6.155146 2.105422 6.860581 7.403125 3.391576 4.598813 2.559494 1.104312 4.820052 6.202730 5.880094 2.676614 2.159906 7.194357 6.700674 7.058098 7.751558 8.026404 5.906872 8.768063 9.257049 6.341889 9.877882 10.079682 3.597476 3.814594 2.747743 3.624878 1.781324 0.000000 8.694589 4.547308 2.467086 2.775406 4.936940 2.712991 2.137126 3.072215 3.661600 1.094126 2.202210 3.406256 3.510186 3.893521 3.451689 2.967857 3.909187 4.225528 5.029678 2.766435 5.080686 6.364878 3.923731 6.379179 6.911316 3.239381 3.682462 4.124420 2.866966 4.530697 4.112378 0.000000 9.425191 6.387627 2.765075 4.958577 4.591837 4.016252 4.266803 2.185078 3.510566 3.741647 4.720082 5.566051 1.104556 4.373673 5.917474 4.366775 6.276562 5.391543 5.433761 3.198399 6.666516 6.742398 3.398710 7.742488 7.750951 4.784527 4.591499 3.109987 2.533363 4.385109 3.127679 2.917863 0.000000 11.012541 6.880429 2.880168 6.605182 6.205051 4.302670 5.093938 2.211612 2.935117 4.983000 6.172984 6.381785 1.104590 4.058759 7.264134 6.117484 7.356383 7.127608 7.116756 4.982847 8.368110 8.361729 5.085404 9.420612 9.394938 4.946988 4.641950 2.557232 3.104446 3.569747 2.124271 4.207706 1.784716 0.000000 10.824081 6.697838 3.478939 6.216178 5.739365 4.602644 5.020189 2.184065 4.143960 4.845792 5.801193 6.121846 1.105934 5.402458 6.770144 5.693359 6.914935 6.790557 6.751387 4.400656 8.125504 8.063352 4.489274 9.215473 9.162023 5.522142 4.767106 2.528993 2.475895 4.663287 3.639638 4.296235 1.796446 1.780778 0.000000 10.414509 6.170907 2.772523 5.941886 7.007541 3.568103 4.350716 4.010521 2.182113 4.248079 5.473733 5.642361 4.216438 1.103818 6.542885 5.926372 6.610441 6.753564 7.232770 5.618387 7.456963 8.315838 6.214090 8.486271 8.862814 3.263082 4.482613 4.644021 4.723249 3.107659 2.505368 3.466997 3.998431 3.992448 5.321765 0.000000 11.625609 5.115430 2.839780 6.387394 8.319409 2.913601 3.906593 4.289928 2.209046 4.326545 5.581268 4.922501 5.049032 1.105191 6.326891 6.732439 6.043566 7.722495 8.438968 6.563317 8.296610 9.587388 7.418464 9.436278 10.016435 2.128840 3.660665 4.679089 4.896570 2.574467 3.099337 3.950201 5.069082 4.952098 6.109920 1.786240 0.000000 12.179783 6.618234 3.474213 7.576450 8.677330 4.124705 5.311000 4.636543 2.186878 5.601803 6.923160 6.459570 5.001206 1.105993 7.830263 7.640770 7.626623 8.531759 8.991125 7.244199 9.238131 10.080228 7.817269 10.274665 10.650140 3.605910 4.722232 4.874395 5.525306 2.513897 2.491834 4.973133 5.137070 4.519120 6.048016 1.795905 1.782849 0.000000 6.622770 6.143329 6.099239 1.020433 4.812935 5.847908 4.501932 6.476382 7.321706 3.323218 2.076465 4.749317 6.769696 7.289416 2.605894 2.060327 3.985379 2.599083 4.020425 3.337106 2.558128 4.993684 4.491496 3.901291 4.924077 6.224508 6.638305 7.485829 5.842852 8.130047 7.799360 3.699576 5.969417 7.615819 7.229537 6.707130 7.072934 8.344557 0.000000 8.921526 4.645074 6.218019 2.665140 6.735249 5.465837 3.940128 6.507410 7.566039 3.442694 2.184305 3.436061 7.253275 7.766295 1.096325 3.948441 2.173254 4.886569 6.205028 4.741394 4.947910 7.277598 6.080728 6.224654 7.262415 5.889097 5.922586 7.285814 5.657803 8.096244 8.239184 4.369023 6.765187 8.207674 7.614935 7.512486 7.348784 8.860147 2.441667 0.000000 11.309346 2.736843 5.939102 4.615233 8.617062 4.735872 3.457817 6.292148 7.174697 3.914046 3.443116 2.183299 7.466572 7.509735 2.173712 5.868735 1.097749 7.048291 8.312621 6.301673 7.252718 9.511892 7.702326 8.580480 9.604448 5.046769 4.797156 6.751476 5.479425 7.366102 8.030309 5.006797 7.321813 8.357745 7.850603 7.614612 6.910035 8.537734 4.696234 2.497282 0.000000 7.929908 5.834953 3.904440 2.751134 3.419322 4.396729 3.690092 3.554184 5.190040 2.626300 2.816493 4.635975 3.371412 5.795217 3.983492 2.183954 4.761694 3.457511 3.871868 1.091451 4.713366 5.304285 2.173556 5.921262 6.139233 5.236676 5.037031 4.580131 2.992636 6.030498 5.265886 2.305552 2.605286 4.333230 3.603977 5.309245 6.083281 6.795613 3.726024 4.583114 5.756170 0.000000 4.932779 7.953537 7.422288 2.645866 4.694231 7.372660 6.182347 7.897523 8.457149 4.912007 3.909646 6.577181 7.933323 8.169863 4.536759 2.815300 5.873841 2.205490 3.481610 4.204466 1.096737 3.932250 4.914595 2.139515 3.410840 7.613932 8.285607 8.975091 7.420652 9.381315 8.831222 4.966799 6.978321 8.644620 8.441892 7.391216 8.014018 9.127422 1.986836 4.266854 6.543630 4.963292 0.000000 2.957904 11.264316 9.043041 5.890577 2.587553 9.756076 9.018820 8.969574 9.851561 7.633321 7.188322 9.900824 8.118122 9.824715 8.284230 4.655199 9.579196 3.465965 2.169630 4.814222 3.929295 1.092661 3.931707 3.465280 2.182631 10.261736 10.637087 10.023126 8.735193 10.928920 9.637683 7.083749 7.054647 8.584672 8.274791 8.847389 10.231317 10.568369 6.018796 8.251423 10.445499 5.869530 5.024635 0.000000 13.010454 0.989086 5.231962 6.108736 9.738272 3.808681 3.252469 5.642700 6.195874 4.418655 4.706700 1.990392 7.089669 6.677989 3.935586 7.193042 2.536063 8.526068 9.672190 7.288595 8.935542 10.982188 8.635626 10.314107 11.241749 3.979092 3.419561 5.752258 5.059045 6.040310 7.139934 5.354137 7.265706 7.812756 7.522536 7.119526 6.024046 7.563922 6.465360 4.654928 2.372821 6.499551 8.305996 11.841621 0.000000 7.267231 8.223717 5.485266 4.639788 2.077660 6.420050 6.032674 4.886402 6.409767 4.977116 5.165131 7.088172 3.872155 7.001378 6.371915 3.436486 7.239701 3.885048 3.309318 2.176165 5.311630 4.482967 1.097150 6.091046 5.718724 7.221784 7.046482 5.801007 4.676630 7.337988 6.060799 4.329897 2.993134 4.511939 3.774968 6.339070 7.587736 7.800840 5.455010 6.816949 8.216139 2.485745 6.001619 4.584593 8.928710 0.000000 2.910130 10.420466 9.556051 4.995710 5.337506 9.683058 8.582509 9.984998 10.469267 7.263445 6.339267 9.043604 9.763472 10.068319 6.976229 4.716221 8.328751 3.464413 3.949987 5.907505 2.175012 3.444318 6.105745 1.093394 2.187621 9.895658 10.638435 11.093201 9.583913 11.470560 10.704913 7.143329 8.715589 10.376660 10.218258 9.156420 10.011355 10.922734 4.400888 6.595508 8.950230 6.870757 2.470670 4.361217 10.772447 7.173900 0.000000 C20H22ClN3O 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 0 0 333.68649999999974 AuxInfo=1/0/N:13,14,8,9,24,15,21,17,20,23,10,22,6,7,25,11,18,16,19,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:47ClONNN2CC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s7;s4s10;s2s7;s8;s9;s11;s4;s12s15;s16;s5s18;s16;s18;s19;s5s20;s21;s1s22s24;s6;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s4;s15;s17;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458723 0.0879687 0.0775205 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= 19701 NPrTT= 99380 LenC2= 16230 LenP2D= 49951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.32D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 281 281 281 281 281 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1473.01970635943 -1473.16864417540 -0.148937815969 -1473.34080334679 -0.172159171391 -1473.28058479869 0.060218548102 -1473.41923126245 -0.138646463760 -1473.42446239451 -0.005231132059 -1473.42500375831 -0.000541363799 -1473.42522284054 -0.000219082230 -1473.42523553723 -0.000012696689 -1473.42517627864 0.000059258590 -1473.42518654023 -0.000010261595 -1473.42518521067 0.000001329563 -1473.42518681117 -0.000001600501 -1473.42518685105 -0.000000039885 -1473.42518685444 -0.000000003383 -1473.42518685456 -0.000000000129 -1473.42518685465 -0.000000000086 -1473.42518685 17 1.467022412994e+03 -7.798516109715e+03 2.683808317784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 720000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 9.75D+02 1.74D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.93D+02 2.42D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 9.87D-01 1.39D-01. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.03D-03 3.97D-03. 97 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.40D-07 3.25D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.97D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 6.69D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 676 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.864 -27.176 260.317 20.110 20.766 164.904 721.240 -62.080 529.412 48.116 76.117 288.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7645.500S 2017-04-10T23:35:11.000+02:00 -100.70082 -18.80213 -14.04358 -13.98891 -13.98685 -9.97311 -9.97164 -9.96934 -9.95713 -9.94762 -9.93407 -9.93138 -9.92823 -9.92549 -9.92377 -9.92191 -9.92131 -9.92011 -9.91859 -9.91830 -9.91532 -9.90771 -9.90712 -9.88409 -9.88236 -9.17983 -7.00557 -6.99191 -6.99150 -0.97829 -0.88921 -0.85830 -0.83815 -0.80521 -0.78575 -0.75797 -0.72882 -0.70624 -0.69008 -0.68663 -0.67732 -0.66962 -0.65805 -0.61161 -0.59535 -0.58436 -0.57078 -0.56051 -0.55396 -0.54344 -0.51127 -0.50238 -0.49782 -0.48657 -0.46879 -0.45112 -0.44075 -0.42829 -0.42218 -0.41348 -0.41006 -0.40383 -0.40087 -0.39888 -0.39192 -0.38428 -0.38108 -0.37799 -0.37098 -0.36988 -0.35406 -0.35019 -0.34312 -0.33879 -0.33520 -0.33178 -0.32375 -0.32214 -0.31824 -0.31749 -0.31085 -0.30310 -0.29892 -0.29324 -0.28685 -0.28018 -0.26684 -0.24431 -0.23175 -0.22648 -0.21110 -0.20059 -0.17712 -0.16463 -0.08314 -0.05319 -0.04867 -0.03493 -0.01401 -0.01085 0.02141 0.03436 0.04795 0.06896 0.07638 0.08273 0.09063 0.10002 0.10479 0.10843 0.11393 0.12288 0.12614 0.12675 0.12923 0.13809 0.14089 0.14578 0.14738 0.15704 0.15840 0.16106 0.16525 0.16887 0.17116 0.17565 0.17995 0.18215 0.18576 0.19313 0.20077 0.20551 0.20885 0.21570 0.21735 0.22532 0.23142 0.23754 0.24045 0.24354 0.24730 0.25276 0.26314 0.27015 0.27218 0.27490 0.28011 0.28538 0.28793 0.29238 0.30200 0.30662 0.31012 0.31658 0.32123 0.32308 0.33549 0.33858 0.34396 0.34705 0.35069 0.35426 0.35673 0.35779 0.36122 0.36246 0.37060 0.37543 0.37636 0.38120 0.38483 0.39048 0.39589 0.40134 0.40701 0.40901 0.41315 0.41762 0.42010 0.42340 0.42929 0.43633 0.44992 0.45378 0.45585 0.46718 0.47212 0.47615 0.48902 0.49487 0.50480 0.50699 0.52059 0.52738 0.53829 0.54496 0.54925 0.56145 0.57504 0.58366 0.60480 0.61552 0.62093 0.62777 0.63072 0.63695 0.65438 0.66458 0.67016 0.67327 0.68907 0.70118 0.70811 0.71809 0.72452 0.73205 0.74696 0.75212 0.76897 0.78894 0.80985 0.81832 0.84816 0.86264 0.87342 0.88543 0.88786 0.90820 0.92235 0.92331 0.93942 0.94325 0.94727 0.95652 0.96760 0.97043 0.98256 0.98755 1.00060 1.01168 1.01995 1.03289 1.04044 1.06013 1.07187 1.07285 1.09060 1.09739 1.11664 1.12537 1.13436 1.13866 1.14160 1.16106 1.17622 1.19013 1.20517 1.21267 1.22266 1.24048 1.27372 1.31568 1.32371 1.34864 1.38080 1.40350 1.43146 1.43845 1.47745 1.49828 1.51118 1.54851 1.72474 5.87724 5.91092 5.91274 8.81092 22.26771 22.31736 22.46886 22.51380 22.53558 22.54232 22.56078 22.57238 22.57877 22.60865 22.63135 22.64431 22.65125 22.67180 22.69509 22.69814 22.70577 22.73360 22.77598 22.78922 31.53015 31.54874 31.56212 41.51139 217.71252 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 46 47 Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.058306 -0.435726 -0.133801 -0.518252 -0.043690 -0.477984 0.336532 -0.322548 -0.307025 -0.530484 0.492901 0.074439 -0.692040 -0.675265 -0.457709 0.343766 -0.363079 0.251510 -0.029378 -0.308937 -0.348798 -0.293546 -0.391118 -0.268113 -0.093627 0.229617 0.234489 0.189685 0.220024 0.185467 0.203407 0.322934 0.233772 0.212094 0.211770 0.229211 0.209390 0.209149 0.302777 0.236828 0.219683 0.257229 0.205855 0.287192 0.357320 0.236815 0.255571 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 25 Cl O N N N C C C C C C C C C C C C C C C C C C C C -0.058306 -0.078406 -0.133801 -0.215475 -0.043690 -0.013878 0.336532 0.087161 0.081848 -0.207550 0.492901 0.074439 -0.034404 -0.027515 -0.220881 0.343766 -0.143396 0.251510 -0.029378 -0.051708 -0.142942 -0.006354 -0.154303 -0.012543 -0.093627 0.00000 -2.19766501e+00 1.71938672e+00 1.04168039e-01 4.13864073e+02 -2.71764124e+01 2.60316519e+02 2.01095817e+01 2.07660549e+01 1.64904063e+02 -5.9491 -2.9697 0.0016 0.0018 0.0024 2.9988 15.1692 19.1908 36.9749 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9819 19.1614 36.9614 39.7709 47.7988 67.2034 82.3072 94.9712 105.7209 124.8840 141.0845 161.6042 188.0475 197.8123 214.7867 222.7544 233.6992 242.5399 270.1974 291.0319 301.1215 306.2745 345.4526 352.0374 356.9389 370.4558 421.5491 428.9200 438.5687 439.1781 459.3024 483.5128 503.1405 507.1458 527.9267 536.9315 564.6467 585.1479 598.6023 615.4029 636.9168 653.4544 704.0408 737.0573 753.4146 756.3734 764.8597 785.6147 795.3576 800.5040 802.9638 813.5236 836.3914 838.6883 871.5049 897.1022 898.7609 907.1868 938.1034 942.4373 956.3673 963.5586 990.5747 1000.2671 1042.5577 1059.9014 1062.9738 1074.4486 1083.1885 1087.3362 1096.2270 1114.3444 1152.8457 1159.5358 1165.3077 1170.6066 1202.1824 1208.3505 1227.5224 1240.2870 1253.2850 1265.2359 1268.2773 1286.9564 1292.9954 1304.9509 1335.9288 1355.2281 1358.2567 1364.3598 1373.6205 1381.3343 1388.7959 1390.4371 1395.9846 1417.7347 1435.6391 1439.7310 1458.6979 1465.7457 1469.7948 1472.8713 1475.6946 1477.9531 1486.1685 1493.3384 1496.7679 1529.0114 1556.5817 1580.4982 1607.3189 1610.5088 1622.3897 2852.6283 2861.5951 2897.6790 2983.5080 2983.9091 3016.6105 3022.1730 3042.6540 3075.5528 3077.9566 3085.7949 3092.5769 3112.7035 3118.8815 3122.3739 3138.9407 3154.3080 3173.3007 3182.8082 3184.9021 3550.9029 3583.4148 4.5917 4.9072 4.4265 5.8589 3.5606 4.9536 2.4365 2.1809 3.2271 4.8630 3.0554 3.9347 2.6275 1.8194 2.4281 7.6379 2.1426 3.5255 5.0821 1.9152 4.0368 2.4792 2.4074 1.3658 9.6401 3.4049 3.3108 2.8638 3.3374 3.7961 2.8498 1.9586 4.9555 2.5036 4.3436 4.1063 4.5665 5.2885 5.3234 5.8131 3.6767 6.3639 4.1005 4.9283 3.0537 3.3544 2.0563 2.5875 1.4801 1.1738 1.6837 2.5874 5.6132 1.3603 5.8477 1.7145 1.6669 1.3720 1.3517 1.5209 2.5032 1.5376 2.3115 1.6764 3.1139 2.7020 1.8785 1.9843 2.2885 1.9929 2.4625 1.8786 1.4604 1.2997 1.7592 1.6294 2.3023 2.1350 1.7247 1.4962 1.7319 2.0317 1.3292 1.2273 1.4262 2.2960 1.9776 2.2899 1.7839 1.3485 1.4653 3.7639 1.2356 1.2346 5.7408 3.7300 2.7853 2.4389 1.1989 1.0597 1.0570 1.6782 1.2843 1.0680 1.0638 1.0756 3.2277 4.0702 4.2297 5.7291 6.9999 5.4148 6.5367 1.0723 1.0718 1.0705 1.0358 1.0359 1.0860 1.0880 1.0875 1.0985 1.0977 1.1001 1.1003 1.0876 1.0904 1.0881 1.0965 1.0914 1.0952 1.0934 1.0931 1.0748 1.0660 0.0006 0.0011 0.0036 0.0055 0.0048 0.0132 0.0097 0.0116 0.0213 0.0447 0.0358 0.0605 0.0547 0.0419 0.0660 0.2233 0.0689 0.1222 0.2186 0.0956 0.2157 0.1370 0.1693 0.0997 0.7236 0.2753 0.3466 0.3104 0.3782 0.4314 0.3542 0.2698 0.7391 0.3794 0.7133 0.6975 0.8578 1.0669 1.1239 1.2971 0.8788 1.6010 1.1975 1.5774 1.0213 1.1307 0.7088 0.9409 0.5517 0.4432 0.6396 1.0089 2.3136 0.5637 2.6168 0.8130 0.7933 0.6653 0.7009 0.7959 1.3490 0.8411 1.3363 0.9882 1.9942 1.7884 1.2506 1.3497 1.5820 1.3882 1.7435 1.3744 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