Gaussian 09 GINC-KIMIK2027 CBGUSER 000155815 EM64L-G09RevD.01 26-Sep-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 360.2350999999997 0 1 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19844.inp" -scrdir="/scratch/" chk=000155815.chk nprocshared=4 mem=7500MB #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 000155815 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 24 24 25 25 26 26 26 27 14 26 17 23 28 48 28 8 9 12 23 46 47 11 13 10 15 11 14 17 16 29 30 19 31 32 18 20 33 21 22 23 20 34 35 36 37 38 24 39 25 40 27 41 27 42 28 43 44 45 1.3701 1.4229 1.2416 1.2196 1.3568 0.981 1.222 1.3691 1.3767 1.4486 1.37 1.0151 1.0145 1.3758 1.4795 1.3966 1.3995 1.4231 1.409 1.4366 1.5047 1.0959 1.094 1.5321 1.0874 1.0955 1.3995 1.3978 1.0846 1.3883 1.3884 1.511 1.3936 1.0869 1.0953 1.0945 1.0946 1.087 1.3949 1.0794 1.3948 1.0863 1.3947 1.0861 1.395 1.0861 1.5035 1.0957 1.0948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 28 8 8 9 23 23 46 6 6 11 6 6 10 9 9 11 8 8 10 6 6 6 16 16 29 8 8 8 19 19 31 1 1 10 9 9 20 12 12 21 2 2 11 14 14 20 13 13 13 35 35 36 15 15 18 16 16 24 16 16 25 3 3 7 21 21 27 22 22 27 1 1 1 28 28 43 24 24 25 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 26 48 9 12 12 46 47 47 11 13 13 10 15 15 11 14 14 10 17 17 16 29 30 29 30 30 19 31 32 31 32 32 10 18 18 20 33 33 21 22 22 11 23 23 20 34 34 35 36 37 36 37 37 18 38 38 24 39 39 25 40 40 7 17 17 27 41 41 27 42 42 28 43 44 43 44 44 25 45 45 5 26 26 116.7452 111.9122 110.1735 125.0278 124.7987 122.4773 120.9469 116.5758 107.933 121.8777 130.1893 107.1159 130.2244 122.6596 107.0628 118.7673 134.1699 107.7148 124.3101 127.975 111.4085 108.7838 108.9512 109.6253 112.1387 105.7302 112.6507 113.4717 110.8024 108.5669 108.0497 102.7237 121.6989 119.0938 119.2073 117.5511 122.3171 120.1297 119.5245 119.5234 120.9521 124.7436 112.7634 122.4899 120.7783 120.7263 118.484 110.8545 110.1365 111.689 108.0798 107.8198 108.1359 121.0363 119.393 119.5696 119.5258 124.0066 116.4649 119.5176 121.1303 119.3521 128.1693 118.8625 112.9681 120.0002 120.0478 119.9518 120.0024 120.012 119.9856 109.786 109.4047 110.8 108.6033 107.5289 110.6712 120.0019 119.9986 119.9995 123.989 110.1966 125.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 14 14 14 48 48 9 9 12 12 8 8 12 12 8 8 8 9 9 9 46 46 47 47 6 6 13 13 6 6 6 11 11 11 6 6 15 15 6 6 10 10 9 9 14 14 9 9 11 11 8 8 10 10 6 6 29 29 30 30 8 8 8 31 31 31 32 32 32 1 1 10 10 9 9 33 33 12 12 22 22 12 12 21 21 2 2 11 11 14 14 34 34 16 16 39 39 16 16 40 40 21 21 41 41 22 22 42 42 1 1 43 43 44 44 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 14 14 26 26 26 28 28 8 8 8 8 9 9 9 9 12 12 12 12 12 12 23 23 23 23 11 11 11 11 13 13 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 10 18 28 43 44 5 26 11 13 11 13 10 15 10 15 16 29 30 16 29 30 3 17 3 17 10 17 10 17 19 31 32 19 31 32 11 14 11 14 20 33 20 33 8 17 8 17 1 18 1 18 2 23 2 23 21 22 21 22 21 22 35 36 37 35 36 37 35 36 37 20 34 20 34 18 38 18 38 24 39 24 39 25 40 25 40 3 7 3 7 15 38 15 38 27 41 27 41 27 42 27 42 25 45 25 45 24 45 24 45 4 5 4 5 4 5 -120.0117 60.006 -179.3257 61.5853 -60.702 -0.0172 -179.9667 0.006 179.9502 -179.9214 0.0228 -0.0069 179.9863 179.9207 -0.0861 89.9246 -149.118 -34.3114 -89.9924 30.965 145.7716 179.7181 -0.2339 -0.184 179.864 -0.0027 -179.9949 -179.9406 0.0672 90.0744 -146.053 -31.1028 -89.9951 33.8775 148.8276 0.005 -179.9999 -179.9888 0.0062 -179.9951 -0.5257 -0.0029 179.4665 -0.0014 179.9903 -179.9954 -0.0036 -179.9892 -0.0069 0.0042 179.9865 149.308 -30.0084 -30.6825 150.0011 44.9954 -135.022 -75.4686 104.5141 167.4143 -12.603 62.3408 -178.0946 -57.9204 -64.2038 55.3608 175.535 -174.9254 -55.3609 64.8133 179.9873 1.2296 0.0046 -178.7531 0.0003 179.6161 -179.4812 0.1346 179.9947 0.6127 0.0123 -179.3697 -179.9857 -0.035 -0.0033 179.9474 -59.9992 119.9578 119.3917 -60.6514 -0.0012 -179.6164 178.7838 -0.8314 -0.0196 -179.8731 179.4081 -0.4454 0.0016 179.9818 -179.9499 0.0303 0.0181 -179.9538 179.8717 -0.1002 -0.0091 179.9629 -179.9892 -0.0173 178.6035 -1.3449 -61.8164 118.2352 57.9802 -121.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18330 LenP2D= 56483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.74D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 75 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00096 0.00277 0.00320 0.00416 0.00488 0.00676 0.01067 0.01587 0.01633 0.01697 0.01755 0.01866 0.01976 0.02026 0.02053 0.02093 0.02113 0.02142 0.02152 0.02158 0.02161 0.02178 0.02194 0.02212 0.02225 0.02285 0.02294 0.02353 0.02411 0.02615 0.02968 0.03158 0.03380 0.04006 0.04261 0.04454 0.04660 0.05401 0.05418 0.05562 0.05612 0.06544 0.06599 0.07376 0.09493 0.10305 0.11422 0.13343 0.13556 0.14143 0.14463 0.15087 0.15573 0.15733 0.15857 0.15934 0.15976 0.15987 0.16005 0.16034 0.16049 0.16112 0.16213 0.16301 0.20184 0.20295 0.20586 0.21943 0.22023 0.22170 0.22525 0.23109 0.23234 0.23461 0.23935 0.24191 0.24647 0.24855 0.24967 0.25208 0.25319 0.26180 0.26563 0.27825 0.28462 0.29698 0.31849 0.32921 0.33569 0.34116 0.34121 0.34217 0.34285 0.34323 0.34353 0.34425 0.34639 0.34797 0.35160 0.35178 0.35242 0.35263 0.35293 0.35305 0.35457 0.35698 0.36034 0.36376 0.37588 0.39264 0.40080 0.41153 0.41906 0.42339 0.42766 0.43464 0.43819 0.44650 0.45084 0.45283 0.45430 0.45924 0.46250 0.46416 0.46816 0.47827 0.48010 0.48932 0.49718 0.51351 0.51442 0.51693 0.57064 0.66808 0.85048 0.91310 0.93922 RFO step: Lambda=-3.02034251D-09. 1 2 0.00028972 0.00000004 0.00000002 0.00000000 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 R50 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 2.65529 2.73174 2.40616 2.39818 2.65883 1.88095 2.34710 2.64671 2.66232 2.77690 2.59572 1.93484 1.92378 2.68329 2.84816 2.70303 2.66706 2.76054 2.68983 2.77332 2.89359 2.09018 2.08674 2.93814 2.07788 2.09216 2.66879 2.65854 2.06626 2.67632 2.67713 2.95358 2.68534 2.06678 2.08686 2.08810 2.09007 2.06959 2.66988 2.07124 2.67008 2.07465 2.67224 2.07043 2.67208 2.07075 2.89255 2.08318 2.09556 2.07043 2.08149 1.91063 1.91814 2.21302 2.15189 2.05192 2.09827 2.13071 1.89130 2.10831 2.27508 1.87547 2.24780 2.15980 1.87195 2.05377 2.35357 1.86727 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-0.00030 -0.00028 -0.00030 -0.00028 -0.00015 -0.00017 -0.00016 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00017 0.00004 0.00020 0.00002 0.00004 -0.00002 0.00000 0.00003 0.00004 -0.00017 -0.00016 0.00009 0.00002 0.00007 0.00001 0.00007 0.00000 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00008 -0.00009 -0.00001 -0.00002 0.00007 0.00008 0.00001 0.00002 -0.00007 -0.00008 -0.00007 -0.00009 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00006 0.00004 0.00005 0.00004 0.00004 0.00003 2.65528 2.73173 2.40616 2.39817 2.65886 1.88095 2.34709 2.64671 2.66233 2.77689 2.59572 1.93484 1.92378 2.68327 2.84815 2.70304 2.66706 2.76052 2.68982 2.77331 2.89362 2.09019 2.08674 2.93816 2.07787 2.09216 2.66879 2.65855 2.06626 2.67632 2.67712 2.95356 2.68534 2.06679 2.08686 2.08810 2.09007 2.06959 2.66987 2.07123 2.67009 2.07465 2.67224 2.07043 2.67208 2.07075 2.89255 2.08318 2.09557 2.07043 2.08150 1.91062 1.91813 2.21300 2.15192 2.05192 2.09829 2.13069 1.89130 2.10830 2.27507 1.87546 2.24781 2.15980 1.87195 2.05378 2.35356 1.86728 2.21203 2.19593 1.99476 1.89116 1.88591 1.91684 1.91306 1.85685 1.96864 1.89150 1.91876 1.92267 1.91421 1.84382 2.02540 2.17091 2.08599 2.03773 2.13029 2.11484 2.11683 2.08496 2.08073 2.15242 2.03546 2.09434 2.10695 2.10944 2.06677 1.93182 1.92379 1.95617 1.88847 1.87575 1.88561 2.12032 2.08894 2.07385 2.09918 2.09297 2.09093 2.10382 2.09033 2.08904 2.17073 2.17378 1.93800 2.09991 2.08826 2.09501 2.09504 2.09237 2.09575 1.98142 1.83983 1.96489 1.88591 1.90316 1.88371 2.08767 2.09808 2.09742 2.15065 1.88995 2.24258 -3.09246 0.00360 -1.36409 2.85824 0.80890 -0.01091 3.12534 -0.03249 -3.04804 3.12655 0.11100 0.03484 -3.09059 -3.12346 0.03429 1.75417 -2.38562 -0.38044 -1.36780 0.77560 2.78077 -3.08933 0.01408 -0.01883 3.08459 0.01696 -2.99502 3.01639 0.00440 1.45525 -2.69436 -0.68711 -1.52915 0.60443 2.61168 -0.02348 -3.08432 3.10296 0.04213 3.12799 0.01339 0.00493 -3.10966 0.00416 3.01767 3.04481 -0.22486 3.03281 -0.06561 0.00010 -3.09832 2.34601 -0.84455 -0.64255 2.45007 -0.55835 2.62268 -2.68774 0.49329 1.56137 -1.54078 1.05241 3.14096 -1.04140 -1.06355 1.02500 3.12582 -3.08588 -0.99733 1.10349 -3.05010 0.09952 0.04449 -3.08907 -0.02863 3.12649 3.08622 -0.04185 -3.09712 0.05991 0.00512 -3.12103 3.09507 -0.04754 -0.00791 3.13267 3.02211 -0.08123 -0.07372 3.10612 0.00439 3.13258 3.13815 -0.01685 0.00100 -3.13751 3.12717 -0.01134 0.00456 3.13943 -3.13602 -0.00114 -0.00440 -3.13961 3.13410 -0.00112 0.00163 3.13685 -3.13323 0.00199 -3.00890 0.12698 -0.97488 2.16100 1.06833 -2.07897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001232 0.000290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.353217e-09 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 R50 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 24 24 25 25 26 26 26 27 14 26 17 23 28 48 28 8 9 12 23 46 47 11 13 10 15 11 14 17 16 29 30 19 31 32 18 20 33 21 22 23 20 34 35 36 37 38 24 39 25 40 27 41 27 42 28 43 44 45 1.4051 1.4456 1.2733 1.2691 1.407 0.9954 1.242 1.4006 1.4088 1.4695 1.3736 1.0239 1.018 1.4199 1.5072 1.4304 1.4113 1.4608 1.4234 1.4676 1.5312 1.1061 1.1043 1.5548 1.0996 1.1071 1.4123 1.4068 1.0934 1.4162 1.4167 1.563 1.421 1.0937 1.1043 1.105 1.106 1.0952 1.4128 1.0961 1.4129 1.0979 1.4141 1.0956 1.414 1.0958 1.5307 1.1024 1.1089 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 28 8 8 9 23 23 46 6 6 11 6 6 10 9 9 11 8 8 10 6 6 6 16 16 29 8 8 8 19 19 31 1 1 10 9 9 20 12 12 21 2 2 11 14 14 20 13 13 13 35 35 36 15 15 18 16 16 24 16 16 25 3 3 7 21 21 27 22 22 27 1 1 1 28 28 43 24 24 25 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 26 48 9 12 12 46 47 47 11 13 13 10 15 15 11 14 14 10 17 17 16 29 30 29 30 30 19 31 32 31 32 32 10 18 18 20 33 33 21 22 22 11 23 23 20 34 34 35 36 37 36 37 37 18 38 38 24 39 39 25 40 40 7 17 17 27 41 41 27 42 42 28 43 44 43 44 44 25 45 45 5 26 26 119.2607 109.471 109.9012 126.7967 123.2943 117.5664 120.2223 122.0807 108.3632 120.7972 130.3524 107.4564 128.7894 123.7475 107.255 117.6723 134.8494 106.9865 126.742 125.8148 114.2918 108.3543 108.0543 109.8268 109.6119 106.389 112.7962 108.3733 109.9369 110.162 109.675 105.6432 116.0475 124.3838 119.5182 116.7534 122.0569 121.1712 121.2861 119.4594 119.2164 123.322 116.6225 119.9998 120.7196 120.8622 118.4167 110.6849 110.2249 112.0805 108.2016 107.4722 108.0375 121.4849 119.6877 118.8229 120.274 119.9195 119.8006 120.5405 119.7657 119.6938 124.3716 124.5495 111.0399 120.3164 119.648 120.0354 120.0366 119.8852 120.0772 113.5266 105.414 112.5795 108.0561 109.0433 107.9284 119.6146 120.212 120.1724 123.2238 108.2866 128.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 14 14 14 48 48 9 9 12 12 8 8 12 12 8 8 8 9 9 9 46 46 47 47 6 6 13 13 6 6 6 11 11 11 6 6 15 15 6 6 10 10 9 9 14 14 9 9 11 11 8 8 10 10 6 6 29 29 30 30 8 8 8 31 31 31 32 32 32 1 1 10 10 9 9 33 33 12 12 22 22 12 12 21 21 2 2 11 11 14 14 34 34 16 16 39 39 16 16 40 40 21 21 41 41 22 22 42 42 1 1 43 43 44 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 14 14 26 26 26 28 28 8 8 8 8 9 9 9 9 12 12 12 12 12 12 23 23 23 23 11 11 11 11 13 13 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 10 18 28 43 44 5 26 11 13 11 13 10 15 10 15 16 29 30 16 29 30 3 17 3 17 10 17 10 17 19 31 32 19 31 32 11 14 11 14 20 33 20 33 8 17 8 17 1 18 1 18 2 23 2 23 21 22 21 22 21 22 35 36 37 35 36 37 35 36 37 20 34 20 34 18 38 18 38 24 39 24 39 25 40 25 40 3 7 3 7 15 38 15 38 27 41 27 41 27 42 27 42 25 45 25 45 24 45 24 45 4 5 4 5 4 -177.1905 0.2022 -78.1505 163.7701 46.3524 -0.6245 179.07 -1.8622 -174.6465 179.1345 6.3502 1.9972 -177.0763 -178.9577 1.9688 100.4975 -136.6954 -21.8089 -78.3812 44.4259 159.3124 -177.0082 0.804 -1.0758 176.7365 0.9726 -171.5916 172.8335 0.2693 83.3956 -154.3585 -39.3522 -87.6049 34.641 149.6474 -1.3459 -176.7169 177.7856 2.4146 179.2205 0.7671 0.2834 -178.1699 0.2379 172.8904 174.452 -12.8955 173.7663 -3.7612 0.0071 -177.5203 134.4145 -48.3913 -36.8062 140.3881 -31.9962 150.2674 -154.0004 28.2631 89.4559 -88.2805 60.2958 179.9607 -59.6708 -60.9393 58.7257 179.0941 -176.8102 -57.1453 63.2231 -174.7568 5.7022 2.5514 -176.9897 -1.6412 179.1339 176.8267 -2.3981 -177.4477 3.4376 0.2942 -178.8205 177.3303 -2.7286 -0.4534 179.4877 173.1579 -4.6496 -4.2197 177.9728 0.2511 179.4825 179.8032 -0.9654 0.0571 -179.7648 179.1729 -0.6491 0.2607 179.8754 -179.6804 -0.0657 -0.2528 -179.8863 179.5685 -0.065 0.0945 179.7281 -179.5195 0.1142 -172.4003 7.2733 -55.8595 123.8141 61.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2350999999997 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750019 0.000000 5.407209 2.808232 0.000000 3.583739 5.069104 7.323969 0.000000 2.722714 3.471541 5.940575 2.277719 0.000000 4.655885 4.565269 5.194256 7.884623 7.128378 0.000000 4.952708 3.274919 2.330135 6.530755 5.856275 4.581701 0.000000 4.417752 3.584918 3.832998 7.507099 6.556291 1.369094 3.422746 0.000000 3.682042 4.363078 5.706609 6.955112 6.331549 1.376704 4.995879 2.251611 0.000000 2.427172 3.074162 4.832571 5.762010 4.982909 2.231019 4.220765 2.260420 1.396576 0.000000 3.123860 2.374613 3.482105 6.199923 5.181010 2.219751 3.081937 1.375832 2.267555 1.423058 0.000000 6.058372 5.955599 6.229063 9.261464 8.571955 1.448573 5.612898 2.499885 2.503978 3.634137 3.621075 0.000000 5.713093 4.298263 3.482154 8.610398 7.570807 2.490532 3.379486 1.479494 3.658830 3.717058 2.590162 2.982692 0.000000 1.370082 3.309808 5.645829 4.718066 4.092774 3.557582 5.025754 3.655157 2.414484 1.409007 2.608573 4.883083 5.088694 0.000000 4.200106 5.505568 7.082272 7.306585 6.922243 2.518399 6.280767 3.621681 1.399492 2.453258 3.611967 3.109521 4.969295 2.830469 0.000000 6.741677 6.746784 6.818975 9.605440 9.223616 2.440056 5.743423 3.311198 3.314825 4.402471 4.389514 1.504741 3.601381 5.580290 3.740854 0.000000 3.191306 1.241645 2.355826 5.745889 4.486599 3.604673 2.403238 2.486989 3.670161 2.570010 1.436637 4.942831 3.140871 3.291082 4.960845 5.640577 0.000000 2.387588 4.689905 7.020240 5.188496 4.924042 4.121602 6.290310 4.612653 2.764054 2.422511 3.812627 5.212609 6.090930 1.399546 2.429969 5.838630 4.666003 0.000000 6.410601 4.739247 3.759993 9.487065 8.141717 3.339709 4.485306 2.506451 4.464409 4.529160 3.442356 3.630848 1.532141 5.841197 5.704524 4.578746 3.814263 6.829288 0.000000 3.668223 5.613128 7.632464 6.499641 6.291711 3.723029 6.821091 4.597258 2.392107 2.800421 4.194154 4.491342 6.039826 2.428368 1.397825 5.062338 5.341801 1.393600 6.769852 0.000000 6.380439 6.820675 7.219338 8.932572 8.865021 2.891251 5.785230 3.797936 3.256504 4.274089 4.538715 2.500068 4.402925 5.220356 3.420333 1.388250 5.783666 5.316663 5.589623 4.537951 0.000000 8.003789 7.718349 7.334532 10.796233 10.393537 3.601243 6.306412 4.207893 4.645038 5.659177 5.426731 2.500159 4.021676 6.897596 5.112341 1.388374 6.543208 7.219323 4.865948 6.444871 2.416079 0.000000 4.544727 2.297115 1.219649 6.521864 5.385794 4.398163 1.369970 3.090431 4.795903 3.888188 2.584414 5.533797 3.072493 4.702435 6.148449 6.013296 1.511021 6.060414 3.796078 6.665355 6.243526 6.655105 0.000000 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5.306259 4.403669 9.339327 8.474013 2.660418 3.961124 2.130789 3.974880 4.332321 3.404852 2.644253 1.095503 5.729933 5.142977 2.920667 4.108276 6.588572 2.141891 6.343272 3.874602 3.059733 3.954326 4.732059 4.091745 7.386842 4.822670 8.356347 3.700117 2.243239 1.705060 0.000000 5.284440 6.484124 7.846816 8.339710 8.006283 2.871551 7.021538 4.167973 2.181267 3.441972 4.445575 2.928013 5.350479 3.914981 1.084614 3.433464 5.850739 3.409655 6.027013 2.156930 3.176420 4.724916 6.943242 4.361552 5.590759 6.046608 5.441062 7.487047 2.315302 3.892587 6.199193 5.330726 0.000000 2.634339 5.251236 7.769387 4.795654 4.741900 5.207695 7.059624 5.650502 3.850562 3.415537 4.748358 6.287070 7.122932 2.166718 3.400909 6.880739 5.425686 1.086940 7.836460 2.137377 6.277577 8.264696 6.827217 7.253114 9.027904 2.861425 8.582170 4.087993 6.121709 7.124975 7.553708 7.652467 4.287003 0.000000 6.009755 4.085172 3.197865 9.034495 7.496973 3.793121 4.411371 2.797087 4.677832 4.457190 3.312617 4.377586 2.177620 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6.503951 5.392681 3.670844 10.117730 8.578385 2.713572 5.466585 2.152972 4.058899 4.425555 3.472861 2.747347 1.107125 5.832580 5.222859 3.321530 4.248244 6.692541 2.191399 6.432018 3.318966 4.519134 4.248152 4.505368 5.450935 7.931660 5.448106 8.782446 3.729673 2.143287 1.758204 0.000000 5.368858 6.529774 7.062593 7.865773 6.449478 2.879408 8.283917 4.207829 2.196722 3.498585 4.518788 2.887123 5.393968 3.969849 1.093416 3.134325 5.942950 3.461022 6.005068 2.183382 3.898945 3.505599 7.061302 4.798215 4.488362 6.247868 5.055486 6.705357 2.455320 3.950426 6.239576 5.386036 0.000000 2.777554 5.356596 7.337822 3.669896 3.060307 5.269537 7.542845 5.731461 3.878046 3.448435 4.821290 6.331189 7.231121 2.185252 3.440196 6.801138 5.486622 1.093695 7.892027 2.166715 6.884774 7.599408 6.801521 7.746019 8.391137 2.614983 8.461283 2.816049 6.232995 7.247542 7.616361 7.764463 4.342126 0.000000 6.018289 3.972748 4.180218 9.196824 7.329035 3.753825 4.553406 2.823177 4.635471 4.439595 3.339944 4.367040 2.202247 5.657388 5.901442 5.655458 3.435811 6.714156 1.104318 6.809545 5.993356 6.803459 3.856986 7.344885 8.020226 7.402774 8.259182 7.831377 4.819313 3.822427 2.548953 3.110666 6.360011 7.664363 0.000000 7.442075 5.516380 4.587869 10.808723 8.996893 4.293045 5.509426 3.498735 5.510116 5.615665 4.476553 4.407224 2.196865 6.967718 6.727679 5.452609 4.732569 7.956171 1.104975 7.845881 5.765635 6.469623 4.728371 6.977369 7.569431 8.871485 7.794857 9.438237 4.997969 3.521913 2.528270 2.514564 6.964941 8.979501 1.789637 0.000000 6.704069 5.262119 5.144160 9.929880 7.970305 3.151139 6.060028 2.840492 4.279895 4.648543 3.887546 3.170626 2.221154 5.980705 5.332467 4.509416 4.566081 6.759607 1.106019 6.478500 5.172130 5.441227 5.110753 6.500292 6.716856 8.102952 7.176119 8.526133 3.486392 2.411298 3.122778 2.581783 5.495129 7.791731 1.782197 1.789157 0.000000 4.657935 6.719540 8.065147 6.067973 5.069591 4.688085 8.821837 5.692488 3.401665 3.934891 5.360255 5.219751 7.124582 3.443214 2.169056 5.481317 6.505471 2.172393 7.750179 1.095182 5.889733 5.893196 7.800846 6.633846 6.640851 4.967645 6.985214 5.175673 4.844470 6.261778 7.787125 7.369665 2.515562 2.469534 7.812603 8.810838 7.368552 0.000000 5.838107 5.979893 4.235088 9.345806 8.260396 2.644447 6.315233 2.879980 3.338380 3.921200 3.680692 2.782135 3.329621 5.007961 4.079597 2.180731 4.799235 5.534098 4.741558 5.138889 1.096053 3.438893 4.951608 2.176384 3.921984 7.058941 3.442779 8.162450 3.778374 3.213298 3.671631 2.854561 4.186665 6.529029 5.414095 5.325553 4.903118 5.933710 0.000000 8.330595 8.681319 8.035985 11.265148 9.714540 4.085869 9.784478 5.282246 4.659191 6.047817 6.361901 2.741803 5.616128 7.025773 4.411211 2.180951 7.776511 6.867716 6.071150 5.687615 3.439533 1.097857 8.452867 3.917894 2.176818 9.439630 3.441323 10.029681 2.440940 3.151380 6.571419 4.982768 3.520760 7.819712 6.905221 6.601917 5.389778 5.948123 4.347985 0.000000 7.763436 8.280593 6.115483 11.025774 10.259649 5.000359 8.332632 5.378861 5.474511 6.137371 6.079702 4.741909 5.660465 6.961447 5.771349 3.443011 7.104000 7.213169 7.050071 6.671408 2.174385 3.915657 7.037215 1.095626 3.438734 8.774315 2.179683 9.996131 5.560096 5.167219 5.864291 4.952003 5.605710 8.064530 7.820557 7.456810 7.171060 7.197539 2.499555 5.013490 0.000000 9.776910 10.402525 9.169847 12.692504 11.462866 5.894089 11.195407 6.970212 6.368157 7.673742 7.995186 4.722737 7.249631 8.529180 6.010923 3.447601 9.378031 8.280077 8.009887 7.102182 3.921801 2.177178 9.823473 3.439186 1.095795 10.782051 2.180191 11.570598 4.757835 5.134390 8.009707 6.423690 5.128321 9.139769 8.922415 8.421336 7.517382 7.208198 5.017737 2.502782 4.346969 0.000000 2.037652 3.999620 6.234751 2.581737 3.189908 6.679573 5.539998 6.317736 5.693689 4.420074 4.935935 8.097179 7.538968 3.319050 6.123668 8.661012 4.560208 3.956869 8.260800 5.360207 8.321545 9.828362 5.413283 9.219152 10.602019 1.102373 10.327348 2.145736 8.395499 8.730954 7.407392 8.329050 7.199455 3.690867 7.739692 9.200871 8.623408 6.028049 7.528132 10.267232 9.199078 11.547815 0.000000 2.133170 4.890467 6.816685 2.642351 3.184420 6.229274 6.665935 6.242099 5.020220 4.059307 5.026927 7.513010 7.642693 2.713411 5.069114 7.915957 5.171391 2.733001 8.457652 4.066423 7.647013 8.924604 6.198634 8.440902 9.616892 1.108924 9.398640 2.163409 7.691108 8.321691 7.713919 8.280725 6.074263 2.220163 8.107558 9.474911 8.640136 4.546473 7.030134 9.338043 8.493073 10.482447 1.788169 0.000000 9.549321 10.246475 8.401879 12.595960 11.707812 6.245494 10.598484 7.015291 6.694024 7.718286 7.893100 5.466512 7.274086 8.511843 6.571276 3.936241 9.115421 8.434893 8.409075 7.527399 3.445031 3.442339 9.255334 2.181578 2.181073 10.505839 1.095627 11.565355 5.935041 5.902582 7.736815 6.418153 5.993948 9.254586 9.300760 8.777905 8.236260 7.766135 4.347184 4.346615 2.513810 2.513843 11.096598 10.124819 0.000000 4.539398 2.155477 3.223870 7.118883 6.248395 6.129966 1.023871 4.881553 6.204786 4.974765 3.935988 7.439563 5.075620 5.338091 7.468139 8.303170 2.470857 6.738358 5.429662 7.667924 7.938106 9.702530 2.058341 9.060946 10.642197 5.459588 10.358019 6.157776 8.081555 7.414160 4.412880 6.060530 8.396713 7.268697 4.702763 5.913983 6.292301 8.723899 6.917508 10.158684 9.033752 11.704908 5.082543 6.353083 11.241724 0.000000 5.747264 3.643824 2.607950 8.556455 7.847855 6.646557 1.018023 5.300381 6.964842 5.889813 4.666055 7.813253 5.147679 6.437108 8.292760 8.459274 3.384171 7.838813 5.715109 8.651847 7.875257 9.869460 2.081077 8.841870 10.657797 6.708089 10.198572 7.636141 8.630953 7.676803 4.206075 5.939524 9.132249 8.446209 5.228237 5.953082 6.730162 9.725831 6.809149 10.453472 8.655268 11.742174 6.267518 7.448529 10.992217 1.786580 0.000000 4.440454 6.285380 9.313777 0.995356 2.421407 8.623604 8.409571 8.591110 7.413217 6.436043 7.313560 9.896957 9.904227 5.134431 7.372138 10.651680 7.150427 5.008528 10.259087 6.239180 10.682779 11.595685 8.347997 11.647031 12.492702 3.262601 12.519870 1.975850 9.817766 10.600593 10.028675 10.739680 8.335705 4.211659 9.617807 11.283015 10.341072 6.471011 10.097908 11.759092 11.841125 13.285099 3.502161 3.560858 13.330852 7.706482 9.235802 0.000000 0.2372349 0.1144327 0.0883496 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= 302 303 304 304 304 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 18013 LenP2D= 55132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.30D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1295.59801570023 -1295.68781150568 -0.089795805454 -1295.52627713388 0.161534371806 -1294.97713335794 0.549143775941 -1294.97693258405 0.000200773893 -1295.36048195453 -0.383549370482 -1295.58934292371 -0.228860969182 -1296.13184781216 -0.542504888451 -1295.85332744673 0.278520365433 -1296.15691011487 -0.303582668142 -1296.17491736809 -0.018007253223 -1296.18547906179 -0.010561693702 -1296.18593127715 -0.000452215361 -1296.18596316835 -0.000031891196 -1296.18596607059 -0.000002902234 -1296.18596743474 -0.000001364159 -1296.18596759016 -0.000000155420 -1296.18596760809 -0.000000017922 -1296.18596760930 -0.000000001218 -1296.18596760951 -0.000000000204 -1296.18596760946 0.000000000044 -1296.18596760945 0.000000000014 -1296.18596761 22 1.292204945700e+03 -8.236514891211e+03 3.043402620697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 983040000 MDV= 982829675 LenX= 982829675 LenY= 982726834 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. 2.95946813e+00 -1.89977986e+00 1.70493231e+00 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 8 8 8 8 8 7 7 6 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 -0.016056211 0.024043476 -0.008922446 -0.037539776 -0.006097594 -0.013412941 -0.005086066 0.064330361 -0.011191273 -0.002620533 -0.022012664 0.027960193 -0.017652928 0.023017126 -0.017701228 0.019878787 -0.000441603 -0.013635642 0.006634159 0.005469659 0.017529051 0.014138019 0.012209696 0.012947134 0.005459637 -0.020388659 -0.008114699 -0.030491484 -0.003356523 -0.001185467 -0.014462710 0.010108904 0.010330248 0.002912768 -0.002993091 -0.006114600 0.013799590 0.007643802 -0.001767718 0.007363677 -0.014475696 0.000345270 0.007285661 -0.004891610 -0.003233724 -0.007747718 0.007301289 -0.019085354 -0.002614507 0.003228105 0.002627361 -0.007388030 -0.003392459 0.000939205 -0.002318210 0.004425482 -0.004713220 0.012255552 -0.008138613 -0.004605535 -0.001776327 -0.013254469 0.014635902 0.010817231 0.006902765 0.000866210 0.017167700 -0.048398531 0.007498800 -0.001688405 -0.006053272 0.006750340 0.011444102 0.005263964 0.002743901 -0.000134840 -0.006832589 0.004444662 0.007985017 -0.002251214 0.011456489 0.016691350 0.003307271 -0.013596502 -0.001360387 -0.005114687 -0.005366910 0.003916032 0.004412461 -0.000906749 -0.009320526 0.001944858 0.005053447 0.007301561 -0.005360449 0.001749965 0.006389689 -0.002230494 -0.001436739 -0.005949069 -0.001233615 0.000431621 -0.004726125 0.001799538 -0.001497662 0.003149315 0.005839901 -0.000169515 0.002912524 -0.003574919 -0.005966085 0.000747841 -0.005384863 -0.001467424 -0.009487499 -0.000870838 -0.006391931 0.000663506 0.004741743 -0.005527581 -0.002171631 -0.004584259 0.004060554 0.005631369 0.003183036 0.001463002 0.003429050 -0.003906273 0.009754701 0.000438052 -0.010308345 0.005401999 0.003687848 -0.001102653 0.005478894 -0.000827400 -0.004436264 -0.002756832 -0.001288465 0.006628585 0.003870847 -0.009391189 0.005284225 0.000427980 0.064330361 0.011691603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.23986442279 -1296.23988338021 -0.000018957417 -1296.23988331485 0.000000065365 -1296.23988343314 -0.000000118299 -1296.23988346624 -0.000000033097 -1296.23988347257 -0.000000006333 -1296.23988347306 -0.000000000482 -1296.23988347325 -0.000000000191 -1296.23988347316 0.000000000089 -1296.23988347 9 1.290071224675e+03 -8.113116156802e+03 2.983497604562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 983040000 MDV= 982829675 LenX= 982829675 LenY= 982726834 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 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0.079930 0.083954 0.085439 0.094969 0.104872 0.109282 0.115876 0.120813 0.121712 0.126521 0.127645 0.133030 0.138099 0.141198 0.143176 0.145574 0.152182 0.154104 0.155907 0.160716 0.167032 0.169943 0.178069 0.186949 0.189622 0.191471 0.199031 0.206430 0.209401 0.212071 0.222898 0.225736 0.230351 0.237501 0.242372 0.253986 0.255253 0.258267 0.263030 0.267989 0.273282 0.278536 0.285969 0.288734 0.292844 0.296812 0.299359 0.304599 0.307274 0.311391 0.318796 0.324219 0.328801 0.332742 0.336570 0.342987 0.345289 0.351212 0.352432 0.361523 0.363425 0.365590 0.368668 0.373225 0.379647 0.382211 0.391337 0.395474 0.397055 0.399327 0.404559 0.407344 0.412805 0.419485 0.421575 0.428680 0.430454 0.431274 0.437825 0.440959 0.447467 0.461377 0.465428 0.467084 0.483805 0.485331 0.487472 0.492372 0.504927 0.516804 0.520044 0.524598 0.537496 0.544221 0.557093 0.558008 0.574031 0.582348 0.586166 0.596807 0.604094 0.604362 0.610339 0.619536 0.624394 0.632108 0.642809 0.651535 0.653766 0.659391 0.675323 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S 1.13232 0.85933 0.94516 0.90865 1.01677 1.17604 1.24240 0.19958 0.35510 0.40489 1.13256 0.85911 0.97577 0.88336 1.06017 1.18007 1.11680 0.22696 0.41014 0.37501 1.13252 0.85919 0.97253 0.85678 1.06330 1.19913 1.11482 0.26804 0.43046 0.36375 1.13237 0.85939 0.95375 0.88825 1.05387 1.20981 1.17974 0.28265 0.45617 0.40391 1.13257 0.85910 0.98245 0.85201 1.23342 1.06663 1.06740 0.42254 0.36799 0.21120 1.15917 0.83097 0.82044 0.74788 0.98825 0.99087 1.10794 0.13595 0.11011 0.35854 1.15912 0.83129 0.82654 0.73511 1.01202 1.05292 1.07650 0.22661 0.33448 0.35796 1.17444 0.81385 0.76342 0.37273 0.88697 0.85190 0.79625 -0.03102 -0.08638 0.14999 1.17431 0.81383 0.75929 0.32632 0.85577 0.89447 0.85155 -0.02304 -0.08236 0.17537 1.17423 0.81376 0.74304 0.48065 0.89992 0.89903 0.84569 -0.01590 -0.06465 0.18101 1.17420 0.81381 0.73641 0.49367 0.88912 0.88538 0.87318 -0.08053 -0.11254 0.20269 1.17425 0.81414 0.72727 0.72785 0.78438 0.96876 0.91104 0.08361 0.23736 0.17372 1.17419 0.81416 0.71611 0.69936 0.91651 0.87258 0.91022 0.19004 0.14493 0.13137 1.17442 0.81377 0.77187 0.34461 0.79165 0.93269 0.81213 -0.03137 -0.02359 0.14007 1.17429 0.81411 0.74374 0.53880 0.92588 0.89516 0.82439 0.14536 0.06715 0.25477 1.17441 0.81401 0.75772 0.37757 0.86036 0.81126 0.90927 -0.03840 0.07487 -0.23366 1.17459 0.81367 0.78067 0.48787 0.85387 0.83224 0.78638 0.06320 0.13729 0.11971 1.17429 0.81409 0.74384 0.53446 0.91600 0.89500 0.83359 0.14267 0.09357 0.24567 1.17426 0.81434 0.72530 0.69092 0.92840 0.90402 0.86494 0.23773 0.19405 0.13867 1.17440 0.81411 0.75189 0.55079 0.88747 0.92840 0.78900 0.00002 0.11767 0.21764 1.17438 0.81402 0.75165 0.56280 0.88979 0.81350 0.91201 0.17404 0.22598 0.04881 1.17438 0.81408 0.75009 0.55848 0.86956 0.81247 0.93337 0.12243 0.18623 0.20745 1.17459 0.81396 0.78882 0.29296 0.83263 0.81661 0.81936 0.03556 0.14734 0.15154 1.17442 0.81412 0.75604 0.53024 0.86166 0.79851 0.94172 0.04863 0.15257 0.15590 1.17442 0.81415 0.75610 0.52147 0.87698 0.80960 0.91593 0.16139 0.21234 -0.02398 1.17432 0.81414 0.74620 0.63721 0.80656 0.90515 0.91025 0.09150 0.15997 0.14605 1.17442 0.81417 0.75582 0.53379 0.87521 0.80751 0.91914 0.14011 0.18586 0.03375 1.17470 0.81401 0.81509 0.22502 0.79816 0.73078 0.89102 0.11178 0.15764 0.08814 0.51193 0.24451 0.51176 0.23473 0.50633 0.19048 0.51344 0.26576 0.51508 0.23690 0.51615 0.25928 0.50950 0.25573 0.51055 0.26393 0.51226 0.27683 0.51594 0.26259 0.51392 0.22218 0.51594 0.25457 0.51545 0.25266 0.51595 0.25598 0.50691 0.21206 0.50583 0.25116 0.51560 0.25336 0.47669 0.16701 0.48879 0.18189 0.47174 0.14581 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 48 O O O O O N N C 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 -0.240238 -0.219958 -0.260530 -0.419904 -0.195306 -0.250113 -0.612541 0.307843 0.254512 0.043219 0.124612 -0.602364 -0.569473 0.273753 -0.383651 0.492597 -0.049495 -0.393179 -0.672637 -0.231382 -0.366987 -0.428532 0.126639 -0.233811 -0.218400 -0.391355 -0.239783 0.193668 0.243558 0.253506 0.303190 0.220806 0.248024 0.224563 0.234771 0.225519 0.210906 0.221469 0.263899 0.229483 0.231885 0.228071 0.281030 0.243004 0.231045 0.356302 0.329321 0.382444 0.00000 4.72325444e-01 -5.42382817e-01 -1.10043381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2005 -1.3786 -0.2797 1.8493 -133.9458 -143.6207 -161.8038 -0.7653 -15.2951 1.3199 12.5109 2.8361 -15.3470 -0.7653 -15.2951 1.3199 -152.8981 60.7374 -35.1883 -92.7009 -77.7879 -0.9295 -0.6240 9.0040 -12.6639 -39.3012 -8776.7886 -4000.8569 -1377.6876 28.6178 207.1712 -121.1275 -81.5877 31.8628 -304.6344 -2034.9551 -1816.3273 -918.4076 44.3365 -82.7989 -146.5595 0 -1296.2398835 5.938E-9 3.753E-6 9.3015779,2.1085665,-11.4101444,-0.568959,-11.3715111,0.9812782 C01 [X(C21H20N2O5)] 0.4723254 -0.5423828 -0.1100434 @ 0.000002109 -0.000001116 0.000000274 -0.000004716 0.000001708 -0.000001121 -0.000000249 -0.000001898 -0.000003778 -0.000012540 -0.000008174 0.000006422 -0.000003653 -0.000002875 0.000006394 0.000008670 -0.000002976 -0.000000734 0.000001850 -0.000003364 -0.000004358 -0.000003634 0.000005781 0.000007116 -0.000002853 -0.000004320 0.000000609 0.000002301 0.000000901 0.000005230 0.000000516 -0.000000070 -0.000011510 -0.000011833 0.000006934 -0.000004005 0.000002591 -0.000005274 0.000006017 -0.000002947 -0.000000671 -0.000003226 0.000001025 0.000000057 -0.000000275 0.000009742 0.000000648 0.000006248 0.000004742 0.000000460 0.000007030 0.000000304 0.000002468 0.000002049 -0.000003345 0.000002148 -0.000005075 -0.000000334 -0.000000083 0.000000126 0.000000517 -0.000001505 0.000001155 -0.000003171 0.000001474 -0.000004379 0.000005125 -0.000002360 0.000001315 0.000000673 -0.000001822 0.000000891 -0.000000255 -0.000000342 -0.000002073 0.000000707 0.000002211 -0.000000018 -0.000001615 0.000000453 0.000003017 0.000017095 0.000010862 -0.000009002 -0.000001562 -0.000000791 -0.000001815 0.000001453 -0.000000772 0.000002331 -0.000002288 0.000002217 -0.000003021 -0.000002521 -0.000001956 -0.000001206 -0.000000401 0.000000325 -0.000000542 -0.000000755 -0.000001089 0.000001043 -0.000000413 0.000000867 0.000000012 -0.000000821 -0.000000704 0.000000364 -0.000000418 -0.000000382 0.000000653 -0.000000146 0.000000206 0.000000633 0.000001642 0.000000098 -0.000002850 0.000001075 0.000000516 -0.000000968 0.000001221 0.000000542 0.000000119 -0.000000570 0.000001234 -0.000001432 0.000000571 -0.000001212 -0.000001860 0.000000210 -0.000001697 0.000000896 -0.000000158 0.000001528 0.000000806 -0.000000667 0.000002168 0.000002595 -0.000002240 -0.000000041 -0.000000493 -0.000000033 -0.000000313 0.000000395 360.2350999999997 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000155815 EM64L-G09RevD.01 26-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23148.inp" -scrdir="/scratch/" chk=000155815-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 000155815 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 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000048 0.084734 0.024915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2543.3074232671 320 752 320 100 100 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 48 48 48 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 0 360.2350999999997 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830290 0.000000 5.070728 3.590526 0.000000 3.681032 5.734771 8.554932 0.000000 2.905851 4.438353 7.616802 2.331788 0.000000 4.678831 4.604957 4.502409 8.052477 6.459782 0.000000 4.854448 2.632439 2.337848 7.751653 6.903348 5.861794 0.000000 4.413274 3.635972 3.229211 7.982046 6.439178 1.400578 4.543147 0.000000 3.700432 4.395916 5.040717 6.846842 5.339401 1.408837 6.096439 2.299952 0.000000 2.399357 3.106238 4.318713 5.812496 4.392189 2.289071 4.974543 2.315639 1.430383 0.000000 3.078999 2.414145 3.026083 6.675334 5.253057 2.287117 3.781431 1.419938 2.327999 1.460814 0.000000 6.096846 6.009746 5.529661 9.361439 7.717411 1.469473 7.099582 2.566417 2.533192 3.703480 3.716776 0.000000 5.735044 4.358938 3.097817 9.309815 7.725138 2.528796 4.574189 1.507182 3.725345 3.797683 2.656915 3.057774 0.000000 1.405118 3.408200 5.230772 4.476469 3.301532 3.619189 5.513489 3.725844 2.441956 1.423396 2.663249 4.945304 5.190056 0.000000 4.277804 5.557530 6.376151 6.866700 5.463173 2.543220 7.415257 3.675551 1.411347 2.506169 3.688603 3.102548 5.034837 2.877254 0.000000 6.766921 7.005744 5.968489 10.036073 8.640473 2.520970 7.842048 3.522739 3.305347 4.499408 4.600233 1.531221 3.944189 5.608619 3.567870 0.000000 3.107323 1.273283 2.510605 6.510998 5.247938 3.707494 2.423051 2.581319 3.746658 2.607067 1.467579 5.084459 3.273861 3.337447 5.050432 5.968392 0.000000 2.492020 4.774081 6.518398 4.440095 3.414148 4.176238 6.923503 4.684263 2.784970 2.449778 3.878807 5.253055 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5.544420 4.486885 5.353184 8.032418 7.964594 3.208099 5.674359 8.788301 5.273039 3.347874 8.407138 4.693528 8.783509 9.807661 6.525848 9.793128 10.724255 1.530673 10.720934 0.000000 6.377024 6.464393 6.470412 9.370072 7.612317 2.099135 7.851823 3.336391 2.727096 4.030244 4.310744 1.106074 3.926164 5.120700 2.895893 2.171849 5.697510 5.201800 4.203500 4.265619 3.433749 2.668231 6.601156 4.603292 4.066675 7.577721 4.860116 8.047786 0.000000 6.730515 6.182870 5.449136 10.082004 8.345640 2.093927 7.025170 2.683180 3.388926 4.352040 4.025986 1.104258 2.599083 5.694237 4.130627 2.167738 5.226191 6.159769 2.934002 5.502645 3.078712 3.046185 5.773328 4.329986 4.308076 8.084786 4.830605 8.718586 1.769755 0.000000 5.786686 4.147668 2.182613 9.385638 7.966510 3.377760 3.764309 2.127298 4.411838 4.191503 2.844692 4.051180 1.099566 5.485758 5.777869 4.750760 3.012365 6.626267 2.192021 6.740825 4.493047 6.075806 2.649846 5.659832 6.983743 7.206072 6.809275 8.094752 4.972121 3.643734 0.000000 6.503951 5.392682 3.670844 10.117729 8.578385 2.713572 5.466585 2.152971 4.058898 4.425555 3.472860 2.747347 1.107125 5.832580 5.222859 3.321530 4.248244 6.692541 2.191399 6.432017 3.318965 4.519134 4.248153 4.505367 5.450934 7.931660 5.448106 8.782446 3.729672 2.143286 1.758205 0.000000 5.368859 6.529774 7.062593 7.865773 6.449479 2.879407 8.283917 4.207829 2.196722 3.498585 4.518787 2.887122 5.393967 3.969849 1.093416 3.134325 5.942950 3.461022 6.005068 2.183382 3.898945 3.505598 7.061302 4.798215 4.488362 6.247867 5.055486 6.705357 2.455320 3.950426 6.239576 5.386035 0.000000 2.777554 5.356596 7.337821 3.669896 3.060307 5.269537 7.542845 5.731462 3.878046 3.448434 4.821289 6.331188 7.231121 2.185252 3.440196 6.801137 5.486621 1.093694 7.892027 2.166715 6.884774 7.599408 6.801521 7.746018 8.391137 2.614982 8.461283 2.816048 6.232995 7.247542 7.616361 7.764462 4.342127 0.000000 6.018289 3.972748 4.180217 9.196824 7.329036 3.753826 4.553405 2.823176 4.635471 4.439595 3.339944 4.367041 2.202247 5.657388 5.901443 5.655458 3.435811 6.714157 1.104318 6.809545 5.993356 6.803460 3.856986 7.344885 8.020226 7.402774 8.259183 7.831377 4.819313 3.822427 2.548953 3.110666 6.360011 7.664363 0.000000 7.442075 5.516380 4.587869 10.808723 8.996893 4.293045 5.509426 3.498734 5.510116 5.615665 4.476553 4.407224 2.196865 6.967718 6.727679 5.452608 4.732569 7.956170 1.104974 7.845880 5.765634 6.469622 4.728371 6.977368 7.569430 8.871485 7.794857 9.438236 4.997968 3.521912 2.528269 2.514564 6.964940 8.979500 1.789637 0.000000 6.704069 5.262119 5.144160 9.929880 7.970305 3.151139 6.060028 2.840491 4.279894 4.648543 3.887545 3.170626 2.221154 5.980705 5.332467 4.509415 4.566081 6.759607 1.106019 6.478499 5.172130 5.441227 5.110753 6.500291 6.716855 8.102951 7.176119 8.526133 3.486392 2.411298 3.122778 2.581783 5.495128 7.791731 1.782197 1.789157 0.000000 4.657935 6.719540 8.065147 6.067972 5.069590 4.688084 8.821837 5.692488 3.401665 3.934890 5.360254 5.219750 7.124581 3.443213 2.169055 5.481316 6.505470 2.172393 7.750179 1.095182 5.889733 5.893196 7.800847 6.633845 6.640850 4.967644 6.985215 5.175672 4.844470 6.261778 7.787125 7.369664 2.515563 2.469533 7.812603 8.810837 7.368551 0.000000 5.838107 5.979894 4.235088 9.345806 8.260397 2.644447 6.315234 2.879980 3.338381 3.921201 3.680693 2.782136 3.329621 5.007962 4.079597 2.180731 4.799236 5.534098 4.741559 5.138889 1.096052 3.438893 4.951609 2.176383 3.921984 7.058941 3.442779 8.162450 3.778375 3.213299 3.671632 2.854561 4.186665 6.529028 5.414095 5.325553 4.903118 5.933711 0.000000 8.330595 8.681319 8.035985 11.265148 9.714540 4.085868 9.784479 5.282246 4.659191 6.047817 6.361901 2.741804 5.616129 7.025774 4.411211 2.180951 7.776511 6.867716 6.071151 5.687615 3.439533 1.097857 8.452868 3.917894 2.176818 9.439630 3.441323 10.029681 2.440941 3.151381 6.571420 4.982768 3.520759 7.819712 6.905221 6.601917 5.389778 5.948123 4.347986 0.000000 7.763436 8.280593 6.115483 11.025773 10.259650 5.000359 8.332632 5.378862 5.474512 6.137372 6.079701 4.741909 5.660465 6.961448 5.771349 3.443011 7.104000 7.213169 7.050071 6.671408 2.174385 3.915657 7.037215 1.095626 3.438734 8.774315 2.179683 9.996131 5.560096 5.167219 5.864291 4.952003 5.605710 8.064530 7.820557 7.456810 7.171060 7.197539 2.499555 5.013490 0.000000 9.776910 10.402525 9.169847 12.692504 11.462867 5.894088 11.195407 6.970212 6.368158 7.673742 7.995186 4.722737 7.249632 8.529181 6.010924 3.447601 9.378032 8.280077 8.009888 7.102182 3.921801 2.177178 9.823474 3.439186 1.095795 10.782051 2.180191 11.570598 4.757835 5.134391 8.009707 6.423690 5.128321 9.139769 8.922415 8.421336 7.517382 7.208198 5.017737 2.502783 4.346969 0.000000 2.037651 3.999619 6.234751 2.581737 3.189908 6.679573 5.539998 6.317736 5.693688 4.420073 4.935936 8.097179 7.538968 3.319049 6.123667 8.661012 4.560207 3.956868 8.260800 5.360207 8.321546 9.828362 5.413283 9.219152 10.602019 1.102374 10.327348 2.145736 8.395499 8.730954 7.407392 8.329050 7.199455 3.690867 7.739692 9.200871 8.623408 6.028049 7.528133 10.267232 9.199079 11.547815 0.000000 2.133170 4.890467 6.816686 2.642350 3.184420 6.229274 6.665935 6.242100 5.020220 4.059307 5.026927 7.513010 7.642693 2.713411 5.069114 7.915956 5.171391 2.733001 8.457652 4.066423 7.647013 8.924605 6.198634 8.440902 9.616892 1.108924 9.398640 2.163409 7.691108 8.321691 7.713920 8.280725 6.074263 2.220163 8.107558 9.474911 8.640136 4.546473 7.030135 9.338043 8.493074 10.482447 1.788169 0.000000 9.549321 10.246475 8.401878 12.595959 11.707812 6.245494 10.598484 7.015291 6.694024 7.718287 7.893100 5.466513 7.274086 8.511843 6.571276 3.936242 9.115421 8.434893 8.409076 7.527398 3.445030 3.442340 9.255334 2.181578 2.181074 10.505838 1.095627 11.565355 5.935041 5.902582 7.736816 6.418153 5.993948 9.254586 9.300761 8.777905 8.236260 7.766135 4.347183 4.346616 2.513809 2.513843 11.096598 10.124819 0.000000 4.539398 2.155477 3.223871 7.118883 6.248396 6.129967 1.023871 4.881554 6.204786 4.974766 3.935990 7.439564 5.075620 5.338092 7.468139 8.303170 2.470858 6.738359 5.429662 7.667924 7.938107 9.702531 2.058341 9.060946 10.642197 5.459588 10.358019 6.157776 8.081555 7.414160 4.412881 6.060531 8.396713 7.268697 4.702764 5.913983 6.292301 8.723899 6.917509 10.158685 9.033753 11.704909 5.082543 6.353083 11.241724 0.000000 5.747264 3.643824 2.607951 8.556455 7.847856 6.646558 1.018023 5.300381 6.964842 5.889813 4.666056 7.813253 5.147679 6.437108 8.292760 8.459274 3.384172 7.838813 5.715108 8.651847 7.875258 9.869460 2.081076 8.841870 10.657797 6.708089 10.198572 7.636142 8.630953 7.676803 4.206075 5.939525 9.132249 8.446209 5.228237 5.953082 6.730162 9.725831 6.809150 10.453473 8.655268 11.742174 6.267517 7.448529 10.992217 1.786579 0.000000 4.440454 6.285380 9.313777 0.995356 2.421407 8.623604 8.409571 8.591110 7.413217 6.436042 7.313560 9.896957 9.904227 5.134430 7.372138 10.651679 7.150426 5.008528 10.259086 6.239180 10.682779 11.595685 8.347997 11.647031 12.492701 3.262601 12.519870 1.975850 9.817767 10.600593 10.028675 10.739680 8.335706 4.211659 9.617807 11.283015 10.341072 6.471011 10.097908 11.759092 11.841125 13.285099 3.502160 3.560858 13.330852 7.706482 9.235802 0.000000 C21H20N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:19,13,27,24,25,20,21,22,15,18,12,26,16,8,9,14,28,10,11,17,23,7,6,4,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,27.1/rA:48OO1O1OO1NNC3C3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s9;s8s10;s6;s8;s1s10;s9;s12;s2s11;s14;s13;s15s18;s16;s16;s3s7s17;s21;s22;s1;s24s25;s4s5s26;s12;s12;s13;s13;s15;s18;s19;s19;s19;s20;s21;s22;s24;s25;s26;s26;s27;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2372349 0.1144327 0.0883496 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= 21736 NPrTT= 112276 LenC2= 18013 LenP2D= 55132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.30D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 302 302 302 303 304 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1295.69043806076 -1295.84248937640 -0.152051315632 -1295.95428909916 -0.111799722769 -1295.15685501951 0.797434079650 -1296.17647360096 -1.019618581446 -1296.22183623896 -0.045362638002 -1296.23619939117 -0.014363152204 -1296.23956683821 -0.003367447041 -1296.23971030492 -0.000143466710 -1296.23973793673 -0.000027631812 -1296.23992150346 -0.000183566733 -1296.23992858418 -0.000007080716 -1296.23992147998 0.000007104198 -1296.23993019699 -0.000008717008 -1296.23993069106 -0.000000494068 -1296.23993070246 -0.000000011404 -1296.23993070277 -0.000000000306 -1296.23993070281 -0.000000000048 -1296.23993070276 0.000000000054 -1296.23993070 19 1.290071028913e+03 -8.113115757356e+03 2.983497374473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.66D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 5.17D+02 4.17D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.50D+00 7.20D-02. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.48D-03 2.41D-03. 108 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.85D-07 3.58D-05. 19 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.24D-11 3.71D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.97D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 706 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.670 25.213 280.226 -13.240 -8.726 191.760 621.432 81.058 521.150 -39.323 -34.112 380.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9563.100S 2017-09-26T10:24:04.000+02:00 -18.81988 -18.79584 -18.77866 -18.75127 -18.73747 -14.05835 -14.01823 -10.04716 -10.00310 -9.98530 -9.97786 -9.96613 -9.95768 -9.95446 -9.93986 -9.92640 -9.91455 -9.91407 -9.91209 -9.91178 -9.91059 -9.90991 -9.90952 -9.90556 -9.90464 -9.90260 -9.90100 -9.89237 -1.02695 -0.97711 -0.95494 -0.94801 -0.93415 -0.91697 -0.82543 -0.78974 -0.77345 -0.74672 -0.71611 -0.70884 -0.69274 -0.68087 -0.66571 -0.65095 -0.64143 -0.60166 -0.58941 -0.57368 -0.55616 -0.55454 -0.54661 -0.52877 -0.51632 -0.50035 -0.49332 -0.47248 -0.46656 -0.46249 -0.45707 -0.44306 -0.43678 -0.42714 -0.42200 -0.41651 -0.41274 -0.40575 -0.39594 -0.39121 -0.39035 -0.38360 -0.37800 -0.37574 -0.37129 -0.36736 -0.36339 -0.35970 -0.35351 -0.34558 -0.34155 -0.33327 -0.32896 -0.32384 -0.31944 -0.31672 -0.31266 -0.30683 -0.30440 -0.30069 -0.28667 -0.27741 -0.27418 -0.24536 -0.23745 -0.23308 -0.23181 -0.22852 -0.22130 -0.20336 -0.18555 -0.17506 -0.09812 -0.06003 -0.04605 -0.04518 -0.04113 -0.01359 0.00380 0.02115 0.04490 0.06088 0.06859 0.07639 0.07994 0.08395 0.08544 0.09497 0.10487 0.10928 0.11587 0.12081 0.12171 0.12652 0.12765 0.13302 0.13810 0.14120 0.14318 0.14557 0.15217 0.15410 0.15591 0.16071 0.16703 0.16994 0.17806 0.18695 0.18962 0.19148 0.19902 0.20646 0.20939 0.21206 0.22290 0.22573 0.23034 0.23750 0.24236 0.25398 0.25524 0.25830 0.26303 0.26800 0.27329 0.27856 0.28598 0.28874 0.29283 0.29681 0.29935 0.30460 0.30730 0.31141 0.31874 0.32424 0.32881 0.33277 0.33657 0.34300 0.34529 0.35121 0.35243 0.36154 0.36342 0.36563 0.36867 0.37320 0.37968 0.38226 0.39134 0.39549 0.39706 0.39933 0.40455 0.40737 0.41282 0.41952 0.42157 0.42870 0.43047 0.43132 0.43784 0.44095 0.44747 0.46139 0.46543 0.46710 0.48381 0.48533 0.48747 0.49237 0.50497 0.51679 0.52006 0.52463 0.53749 0.54421 0.55709 0.55800 0.57400 0.58235 0.58615 0.59680 0.60409 0.60435 0.61036 0.61954 0.62438 0.63211 0.64277 0.65153 0.65376 0.65940 0.67534 0.67819 0.68585 0.70404 0.71513 0.72632 0.74263 0.75891 0.77504 0.78155 0.79762 0.80804 0.82678 0.83089 0.85027 0.85751 0.86166 0.87417 0.88203 0.89363 0.90412 0.91110 0.91561 0.92345 0.93372 0.94982 0.95920 0.97241 0.97581 0.97979 0.99255 0.99696 1.00829 1.01135 1.02495 1.02942 1.04532 1.05862 1.06244 1.07505 1.07886 1.09367 1.09998 1.11295 1.12095 1.13995 1.16946 1.17095 1.19176 1.20071 1.20337 1.22715 1.24355 1.24453 1.26896 1.29763 1.31587 1.32217 1.34722 1.37453 1.38794 1.43897 1.46680 1.50223 1.56712 1.58604 1.66219 1.68501 1.75069 1.83621 22.29008 22.31354 22.35725 22.49046 22.52001 22.52729 22.54998 22.55167 22.57562 22.59063 22.60530 22.61694 22.62770 22.65419 22.66838 22.67554 22.68635 22.71743 22.76964 22.78137 22.82555 31.45499 31.55010 41.43769 41.51494 41.54939 41.56871 41.57591 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 48 O O O O O N N C 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 -0.240387 -0.219953 -0.260476 -0.419918 -0.195375 -0.249877 -0.612434 0.307947 0.253999 0.043074 0.124499 -0.602553 -0.569292 0.274211 -0.383299 0.492913 -0.049502 -0.393514 -0.672796 -0.231432 -0.367031 -0.428754 0.126513 -0.233763 -0.218446 -0.391256 -0.239824 0.193748 0.243612 0.253507 0.303193 0.220791 0.248012 0.224568 0.234804 0.225540 0.210957 0.221501 0.263944 0.229499 0.231858 0.228099 0.280997 0.242974 0.231059 0.356300 0.329316 0.382446 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 26 27 28 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.240387 -0.219953 -0.260476 -0.037473 -0.195375 -0.249877 0.073182 0.307947 0.253999 0.043074 0.124499 -0.105434 -0.045309 0.274211 -0.135287 0.492913 -0.049502 -0.168945 -0.001496 -0.009930 -0.103086 -0.199255 0.126513 -0.001905 0.009653 0.132716 -0.008764 0.193748 0.00000 -4.60414404e-01 -5.63321284e-01 -8.68384132e-03 3.28670278e+02 2.52125107e+01 2.80226413e+02 -1.32399358e+01 -8.72595361e+00 1.91760424e+02 -5.3171 -1.6193 -0.0006 0.0004 0.0007 6.6483 15.7295 17.3680 21.3907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3331 17.3167 21.2759 25.6918 31.1185 39.3030 53.3270 62.8806 65.7455 78.5946 93.7261 134.3107 141.9398 160.8882 187.3780 190.2735 195.3157 210.7405 233.6149 246.9715 265.2637 286.8258 292.0747 333.5112 343.0215 383.7755 388.1441 402.0968 426.7654 442.9597 455.7154 472.5440 489.6299 492.5649 523.2357 550.6046 567.3343 581.5401 589.3317 599.2301 610.3543 615.3754 620.3343 621.9401 630.5020 649.5990 700.7626 700.8886 710.7702 716.9584 734.5915 747.7639 770.1327 786.7712 797.2351 797.5100 825.7829 845.6696 852.5603 854.9968 872.4879 906.1495 938.9554 942.3217 967.0156 978.6216 989.5801 998.8392 1003.9104 1009.2762 1025.0385 1029.6557 1052.4168 1058.8950 1063.9643 1081.3837 1086.7883 1093.6920 1134.2209 1173.6981 1185.1348 1190.4964 1193.8260 1205.0145 1225.4124 1233.8754 1244.8623 1252.8159 1264.6216 1304.2935 1308.3461 1315.6401 1341.8505 1346.5879 1356.3575 1361.6476 1384.1267 1388.1923 1416.7413 1422.6109 1441.8370 1443.9595 1447.6989 1468.3421 1472.1468 1482.3534 1484.8502 1485.4476 1502.2151 1513.6889 1524.4310 1574.8544 1593.3938 1596.1966 1615.1905 1618.3685 1635.0652 1694.9036 2980.6380 2984.7931 2997.9548 3004.0966 3055.4720 3068.5502 3086.6440 3087.6584 3102.5053 3111.4311 3127.2976 3137.0502 3139.2669 3148.5705 3160.6585 3165.2634 3173.0828 3479.8387 3519.0842 3661.5318 5.8606 4.8919 4.8135 6.4216 5.9281 8.0811 6.1519 6.1707 5.1180 2.8705 5.3788 6.3568 6.3900 5.0851 2.6150 4.0747 1.4364 6.8706 4.0326 5.2831 4.9336 3.8397 3.1721 5.1036 2.8873 5.0831 3.5205 2.8293 4.3909 4.9598 2.9384 2.5388 4.4869 2.6744 4.9585 3.9582 5.0222 4.8642 3.8032 3.2061 3.6660 2.8331 2.2699 2.4364 3.2615 4.2415 2.4280 1.1455 2.5005 2.2896 2.4168 1.7737 3.3236 1.5534 4.9732 4.8752 4.3546 1.4653 2.9427 1.3285 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0.7856 3.5386 0.8050 1.3189 1.9106 1.5353 1.8072 1.7647 1.3487 1.3694 1.2464 1.2443 1.3574 1.8913 0.8564 1.1820 0.9628 2.2744 2.1058 1.5501 1.1628 1.3667 1.1923 1.8026 1.6886 2.5260 1.4998 2.5557 1.7408 2.1395 2.1701 2.3901 2.2345 7.0347 4.7162 2.8795 1.4037 3.8126 1.4800 1.3454 1.5055 2.5129 4.0865 3.5367 2.2112 2.4124 4.4071 10.5104 9.1492 9.3253 12.7551 8.4868 15.2507 5.4192 5.5936 5.6657 5.6441 6.0497 6.0920 6.1714 6.1479 6.2005 6.2063 6.2583 6.3265 6.3068 6.4012 6.4242 6.5019 6.5145 7.4680 7.7656 8.7018 0.0909 0.3723 0.9046 0.0807 0.5870 0.8617 2.7870 5.1516 0.6943 1.4326 1.7023 3.4309 1.4040 2.4243 1.2376 1.1616 0.7032 7.3784 3.0155 0.7792 1.2959 1.3404 0.8122 18.0564 9.6836 10.0283 1.1417 0.1082 8.2974 0.5737 14.2595 25.6845 16.2864 14.3340 28.3793 11.8505 21.0286 16.2765 10.2732 35.1383 23.5712 70.7272 103.6376 23.7235 33.6746 24.7606 3.5696 102.7216 31.4745 46.8308 38.7717 37.7646 30.5765 4.5461 8.3456 4.4992 6.2910 1.0011 0.9530 0.2225 17.8689 5.1713 32.0468 2.6709 10.8349 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