Gaussian 09 GINC-KIMIK2119 CBGUSER 000121428 EM64L-G09RevD.01 28-Aug-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 320.21429999999975 0 1 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5463.inp" -scrdir="/scratch/" chk=000121428.chk nprocshared=8 mem=21GB #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 000121428 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 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 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 9 10 20 44 21 45 6 9 13 10 14 8 9 10 26 11 27 28 12 29 30 15 31 32 16 18 17 19 33 34 35 20 36 21 37 22 38 23 39 24 25 24 40 25 41 42 43 1.2222 1.2222 1.361 0.9726 1.3609 0.9726 1.4161 1.403 1.4278 1.4035 1.428 1.518 1.5107 1.5104 1.0955 1.5284 1.097 1.0971 1.5286 1.0963 1.0958 1.5204 1.0962 1.0962 1.3966 1.3966 1.3968 1.3968 1.0946 1.0946 1.0944 1.395 1.0852 1.3951 1.0849 1.3948 1.0837 1.3948 1.0835 1.3949 1.3949 1.3949 1.0861 1.3948 1.0862 1.0866 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 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 20 21 6 6 9 5 5 10 8 8 8 9 9 10 7 7 7 11 11 27 1 1 5 2 2 6 8 8 8 12 12 29 11 11 11 15 15 31 5 5 16 6 6 17 12 12 12 33 33 34 13 13 20 14 14 21 13 13 22 14 14 23 3 3 16 4 4 17 18 18 24 19 19 25 20 20 22 21 21 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 44 45 9 13 13 10 14 14 9 10 26 10 26 26 11 27 28 27 28 28 5 7 7 6 7 7 12 29 30 29 30 30 15 31 32 31 32 32 16 18 18 17 19 19 33 34 35 34 35 35 20 36 36 21 37 37 22 38 38 23 39 39 16 24 24 17 25 25 24 40 40 25 41 41 22 42 42 23 43 43 109.0443 109.052 110.5346 124.2701 122.4809 110.544 124.2234 122.2462 111.123 111.4972 111.3579 105.904 108.4042 108.3393 111.4917 109.9614 109.5133 109.4827 109.2836 106.9995 130.0993 123.6107 106.0611 130.0039 123.6665 106.1269 111.32 110.5521 110.7648 108.7348 108.1761 107.1594 111.495 109.8451 109.8946 109.2171 109.0434 107.2439 120.1069 120.1275 119.7656 120.1235 120.1432 119.7333 111.0252 110.9963 110.2588 108.3049 108.0671 108.0815 120.1129 122.1653 117.5281 120.1271 122.2285 117.4359 120.1209 122.9855 116.8245 120.1364 123.0325 116.7573 120.0135 119.9894 119.9971 120.0113 119.9952 119.9935 120.0005 120.0423 119.9534 120.0015 120.0472 119.9474 120.003 120.3385 119.6583 120.0081 120.3342 119.6575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 44 44 45 45 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 9 9 9 10 10 10 26 26 26 8 8 10 10 26 26 8 8 9 9 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 3 3 16 16 4 4 17 17 18 18 40 40 19 19 41 41 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 21 21 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 24 17 25 10 14 10 14 1 7 1 7 16 18 16 18 2 7 2 7 17 19 17 19 11 27 28 11 27 28 11 27 28 1 5 1 5 1 5 2 6 2 6 2 6 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 3 24 3 24 4 25 4 25 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 0.5988 -179.3907 0.6302 -179.3835 -9.7865 150.9526 151.8646 -47.3962 -177.0551 8.3944 20.9072 -153.6433 -9.6257 170.4478 149.9197 -30.0068 -178.5284 6.5948 20.2853 -154.5915 -8.6611 171.414 149.9178 -30.0072 61.5635 -60.0621 -177.3666 -56.3336 -177.9592 64.7363 -177.473 60.9014 -56.403 59.5732 -125.431 -179.1907 -4.1948 -63.1117 111.8842 -55.6936 119.5922 -176.6878 -1.4021 67.1891 -117.5251 178.6241 -60.4088 58.2197 -59.4732 61.494 -179.8775 57.4202 178.3874 -62.9841 -178.6175 60.1698 -57.5902 59.3566 -61.8561 -179.6161 -56.6995 -177.9122 64.3278 60.3693 -60.1562 -179.8931 -178.053 61.4216 -58.3153 -61.1535 178.3211 58.5842 -179.9119 -5.0954 0.0149 174.8314 179.9147 -3.2077 -0.012 176.8656 -179.9222 -5.3043 0.003 174.621 179.9204 -3.309 -0.0049 176.7658 179.9876 -0.0228 4.9351 -175.0753 179.9829 -0.0035 5.1119 -174.8744 0.017 179.3029 -177.0482 2.2376 0.0072 179.2836 -176.961 2.3155 -179.9827 0.1573 0.0278 -179.8322 -179.9806 0.1762 0.0058 -179.8375 -0.0249 179.8361 -179.3114 0.5496 -0.0076 179.8367 -179.2848 0.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 93250 LenC2= 15848 LenP2D= 49452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.13D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00387 0.00450 0.00496 0.00588 0.00890 0.01094 0.01323 0.01380 0.01777 0.01889 0.02012 0.02078 0.02135 0.02138 0.02143 0.02147 0.02148 0.02153 0.02156 0.02156 0.02156 0.02157 0.02158 0.02162 0.02164 0.02183 0.02191 0.02203 0.02208 0.02653 0.03080 0.03556 0.03569 0.03628 0.04866 0.04877 0.04894 0.04916 0.04934 0.05563 0.05605 0.06867 0.08221 0.08418 0.08567 0.12122 0.12255 0.12371 0.14814 0.15111 0.15987 0.15993 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16035 0.16602 0.20943 0.21422 0.21920 0.22001 0.22024 0.22350 0.22432 0.22803 0.23489 0.23498 0.23638 0.24023 0.24036 0.24700 0.24928 0.24998 0.25001 0.25515 0.29539 0.29637 0.30025 0.30292 0.30788 0.31584 0.33998 0.34011 0.34098 0.34101 0.34108 0.34131 0.34180 0.34281 0.34283 0.34358 0.34558 0.35211 0.35238 0.35261 0.35264 0.35389 0.35562 0.35686 0.36297 0.40655 0.41276 0.41459 0.42141 0.42233 0.42405 0.42602 0.43520 0.45427 0.46134 0.46222 0.46329 0.46457 0.46467 0.46488 0.47208 0.49689 0.52390 0.52757 0.52854 0.53084 0.91341 0.94423 RFO step: Lambda=-5.42839339D-07. 1 2 3 0.00204359 0.00000157 0.00000000 0.00000107 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D117 D118 D119 D120 2.37152 2.37140 2.65275 1.86974 2.65277 1.86974 2.73841 2.68524 2.71941 2.68473 2.71998 2.93597 2.88779 2.88833 2.09448 2.91855 2.09113 2.09107 2.92042 2.09652 2.09600 2.91719 2.09601 2.09543 2.67738 2.67608 2.67708 2.67527 2.09050 2.09077 2.08877 2.66965 2.06974 2.66985 2.07011 2.67099 2.06178 2.67089 2.06212 2.67220 2.67224 2.66253 2.06913 2.66262 2.06914 2.06615 2.06616 1.94229 1.94152 1.92204 2.10099 2.17689 1.92058 2.09976 2.17078 1.99914 1.96487 1.88457 1.83280 1.86989 1.90921 1.99293 1.87686 1.87680 1.91619 1.91639 1.88099 2.18044 2.22750 1.87370 2.17919 2.22691 1.87489 1.95497 1.91457 1.91767 1.90354 1.90276 1.86821 1.96970 1.90488 1.90430 1.91241 1.91199 1.85714 2.09816 2.07484 2.11002 2.09872 2.07381 2.11046 1.93802 1.93794 1.94381 1.87971 1.88083 1.88082 2.07673 2.09956 2.10689 2.07642 2.09932 2.10745 2.07223 2.09712 2.11346 2.07237 2.09755 2.11292 2.13348 2.03638 2.11330 2.13321 2.03680 2.11315 2.11969 2.07986 2.08360 2.11931 2.08009 2.08374 2.07411 2.07995 2.12912 2.07433 2.08001 2.12884 0.04601 -3.10326 0.05160 -3.09761 -0.02715 2.68549 2.70679 -0.86376 3.12323 0.03756 0.41084 -2.67482 -0.39075 2.77016 2.28080 -0.84148 3.07952 0.00459 0.38804 -2.68689 -0.40095 2.76177 2.24747 -0.87300 1.02617 -1.10460 -3.12603 -1.06620 3.08622 1.06478 3.10758 0.97682 -1.04462 1.00157 -2.19792 -3.11710 -0.03340 -1.08805 1.99565 -0.86895 2.20361 -3.05510 0.01746 1.22628 -1.98435 3.13325 -1.03354 1.01569 -1.04089 1.07551 3.12474 1.02412 3.14052 -1.09344 3.12890 0.99817 -1.02451 1.00615 -1.12458 3.13592 -1.02817 3.12429 1.10161 1.04316 -1.04770 3.13936 -3.11353 1.07879 -1.01734 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0.00134 0.00149 0.00150 0.00099 0.00114 0.00114 -0.00134 -0.00205 -0.00121 -0.00192 -0.00130 -0.00201 -0.00201 0.00171 -0.00244 0.00129 -0.00175 0.00197 0.00017 0.00029 0.00013 -0.00007 0.00005 -0.00011 -0.00004 0.00008 -0.00008 0.00058 0.00046 0.00045 0.00058 0.00047 0.00045 0.00057 0.00045 0.00044 -0.00007 0.00008 -0.00001 0.00004 0.00018 0.00009 0.00009 0.00024 0.00015 0.00006 0.00035 -0.00020 0.00008 -0.00012 0.00032 0.00015 0.00058 -0.00002 0.00026 -0.00027 0.00001 -0.00007 0.00035 0.00018 0.00060 0.00014 0.00015 -0.00014 -0.00013 0.00014 0.00019 -0.00014 -0.00009 -0.00004 0.00005 -0.00049 -0.00041 0.00001 0.00008 -0.00043 -0.00036 -0.00004 -0.00002 -0.00005 -0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00010 -0.00011 -0.00009 -0.00006 -0.00016 -0.00013 2.37174 2.37162 2.65284 1.86977 2.65284 1.86977 2.73833 2.68501 2.71910 2.68445 2.71971 2.93580 2.88789 2.88841 2.09458 2.91859 2.09115 2.09104 2.92036 2.09653 2.09596 2.91718 2.09599 2.09543 2.67749 2.67623 2.67716 2.67539 2.09048 2.09076 2.08874 2.66952 2.06970 2.66972 2.07007 2.67093 2.06174 2.67084 2.06209 2.67228 2.67232 2.66243 2.06921 2.66252 2.06922 2.06608 2.06609 1.94226 1.94153 1.92204 2.10119 2.17725 1.92056 2.10001 2.17097 1.99960 1.96487 1.88464 1.83258 1.86930 1.90946 1.99281 1.87673 1.87699 1.91621 1.91647 1.88096 2.18025 2.22761 1.87374 2.17906 2.22716 1.87500 1.95522 1.91441 1.91754 1.90359 1.90273 1.86822 1.96957 1.90497 1.90424 1.91252 1.91199 1.85714 2.09813 2.07500 2.10989 2.09868 2.07391 2.11039 1.93785 1.93791 1.94388 1.87970 1.88092 1.88087 2.07678 2.09953 2.10687 2.07643 2.09926 2.10749 2.07220 2.09680 2.11380 2.07233 2.09719 2.11330 2.13348 2.03629 2.11338 2.13324 2.03669 2.11323 2.11985 2.07974 2.08356 2.11943 2.08000 2.08370 2.07397 2.07999 2.12922 2.07422 2.08004 2.12892 0.04612 -3.10316 0.05174 -3.09751 -0.02822 2.68537 2.70710 -0.86249 3.12444 0.03944 0.41064 -2.67435 -0.39172 2.76944 2.28133 -0.84069 3.08292 0.00438 0.39042 -2.68812 -0.40229 2.76069 2.24719 -0.87302 1.02757 -1.10305 -3.12448 -1.06486 3.08771 1.06628 3.10857 0.97796 -1.04348 1.00023 -2.19997 -3.11831 -0.03532 -1.08935 1.99364 -0.87095 2.20532 -3.05753 0.01874 1.22452 -1.98238 3.13342 -1.03325 1.01582 -1.04095 1.07556 3.12464 1.02408 3.14060 -1.09352 3.12948 0.99863 -1.02406 1.00673 -1.12412 3.13638 -1.02760 3.12474 1.10204 1.04309 -1.04762 3.13934 -3.11350 1.07897 -1.01725 -1.08218 3.11028 1.01406 -3.13409 0.00545 -0.01246 3.12707 3.11401 0.00203 -0.00787 -3.11986 -3.13334 0.00725 -0.01358 3.12701 3.11175 -0.00139 -0.00831 -3.12146 -3.12995 0.01966 0.01371 -3.11986 -3.12818 0.02140 0.01441 -3.11919 0.02184 -3.12912 3.13352 -0.01744 0.02327 -3.12859 3.13615 -0.01572 -3.14023 0.00377 -0.00623 3.13777 -3.14103 0.00340 -0.00701 3.13742 -0.01491 3.12420 3.13607 -0.00800 -0.01575 3.12292 3.13613 -0.00838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000031 0.009332 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011505e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 9 10 20 44 21 45 6 9 13 10 14 8 9 10 26 11 27 28 12 29 30 15 31 32 16 18 17 19 33 34 35 20 36 21 37 22 38 23 39 24 25 24 40 25 41 42 43 1.255 1.2549 1.4038 0.9894 1.4038 0.9894 1.4491 1.421 1.4391 1.4207 1.4394 1.5536 1.5282 1.5284 1.1084 1.5444 1.1066 1.1065 1.5454 1.1094 1.1092 1.5437 1.1092 1.1089 1.4168 1.4161 1.4166 1.4157 1.1062 1.1064 1.1053 1.4127 1.0953 1.4128 1.0955 1.4134 1.091 1.4134 1.0912 1.4141 1.4141 1.409 1.0949 1.409 1.0949 1.0934 1.0934 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 6 6 9 5 5 10 8 8 8 9 9 10 7 7 7 11 11 27 1 1 5 2 2 6 8 8 8 12 12 29 11 11 11 15 15 31 5 5 16 6 6 17 12 12 12 33 33 34 13 13 20 14 14 21 13 13 22 14 14 23 3 3 16 4 4 17 18 18 24 19 19 25 20 20 22 21 21 23 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 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121.4493 119.1672 119.3813 121.4275 119.1804 119.3895 118.8379 119.1724 121.9896 118.8503 119.176 121.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 44 44 45 45 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 9 9 9 10 10 10 26 26 26 8 8 10 10 26 26 8 8 9 9 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 13 13 36 36 14 14 37 37 13 13 38 38 14 14 39 39 3 3 16 16 4 4 17 17 18 18 40 40 19 19 41 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 20 20 21 21 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 24 17 25 10 14 10 14 1 7 1 7 16 18 16 18 2 7 2 7 17 19 17 19 11 27 28 11 27 28 11 27 28 1 5 1 5 1 5 2 6 2 6 2 6 12 29 30 12 29 30 12 29 30 15 31 32 15 31 32 15 31 32 33 34 35 33 34 35 33 34 35 20 36 20 36 22 38 22 38 21 37 21 37 23 39 23 39 3 24 3 24 4 25 4 25 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 2.6361 -177.8039 2.9562 -177.4797 -1.5553 153.867 155.0879 -49.4898 178.9478 2.1521 23.5396 -153.2561 -22.3882 158.7182 130.6803 -48.2134 176.4433 0.2628 22.233 -153.9476 -22.9726 158.238 128.7704 -50.019 58.7951 -63.2887 -179.1084 -61.0889 176.8273 61.0076 178.0513 55.9675 -59.8522 57.3857 -125.9314 -178.5966 -1.9137 -62.3409 114.3421 -49.787 126.2574 -175.0441 1.0002 70.2606 -113.695 179.5218 -59.2173 58.1949 -59.6385 61.6223 179.0346 58.6775 179.9384 -62.6494 179.2727 57.1907 -58.7002 57.6481 -64.4339 179.6752 -58.9096 179.0084 63.1175 59.7687 -60.0288 179.8718 -178.3923 61.8102 -58.2892 -62.01 178.1925 58.0931 -179.5735 0.2922 -0.7024 179.1632 178.4263 0.0979 -0.4595 -178.788 -179.5262 0.4007 -0.7626 179.1643 178.2945 -0.0998 -0.4864 -178.8807 -179.3411 1.1179 0.7938 -178.7471 -179.2394 1.2153 0.834 -178.7113 1.2533 -179.2883 179.5655 -0.9761 1.333 -179.2593 179.7126 -0.8798 -179.9197 0.2173 -0.3542 179.7828 -179.9701 0.1938 -0.4006 179.7632 -0.8537 179.0053 179.6891 -0.452 -0.8973 178.934 179.6962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 320.21429999999975 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717547 0.000000 6.565160 7.217011 0.000000 7.201053 6.555825 5.084241 0.000000 2.381428 3.511757 4.834329 5.153118 0.000000 3.511250 2.380970 5.154970 4.834920 1.416128 0.000000 2.412451 2.412870 6.939476 6.949372 2.328833 2.329990 0.000000 3.009553 2.990148 8.260329 7.555589 3.466820 3.424632 1.517999 0.000000 1.222173 3.586978 6.046557 6.395194 1.403033 2.316852 1.510684 2.497860 0.000000 3.587290 1.222211 6.401671 6.045197 2.317364 1.403496 1.510427 2.503228 2.411242 0.000000 3.552169 3.424254 8.288369 6.692259 3.587840 3.472659 2.518009 1.528405 2.996073 2.950627 0.000000 4.732563 4.589737 9.765762 7.746662 5.092729 4.972899 3.874946 2.524150 4.405209 4.358859 1.528559 0.000000 2.994143 4.780012 3.661192 4.948782 1.427814 2.514198 3.658987 4.827400 2.481682 3.634952 4.901313 6.362897 0.000000 4.773318 2.987151 4.959089 3.661535 2.513834 1.428016 3.662243 4.520854 3.631083 2.479469 4.190804 5.561286 3.168657 0.000000 5.696759 5.479765 10.114826 7.356682 5.762235 5.601878 5.037688 3.877179 5.344906 5.263248 2.520173 1.520406 6.905297 5.860690 0.000000 4.333523 5.159235 2.386975 4.510809 2.447354 2.932809 4.606230 5.885260 3.693235 4.190244 5.940494 7.432451 1.396571 3.118738 7.895542 0.000000 5.147939 4.326310 4.511789 2.386952 2.931249 2.447968 4.614210 5.371770 4.185245 3.692286 4.774217 6.062979 3.110648 1.396841 6.087924 2.949864 0.000000 2.878147 5.941492 4.150782 5.702751 2.447631 3.765558 4.390477 5.380507 2.948093 4.739837 5.441265 6.776619 1.396598 4.462247 7.290601 2.416093 4.197937 0.000000 5.936223 2.868510 5.727166 4.150761 3.766744 2.448211 4.390410 5.145102 4.736393 2.944396 4.861303 6.088791 4.468239 1.396843 6.358720 4.215165 2.416143 5.808400 0.000000 5.280868 6.540820 1.360978 4.923255 3.724792 4.325631 5.906629 7.180081 4.860532 5.577755 7.216705 8.680858 2.418951 4.388478 9.077005 1.395006 3.957429 2.789805 5.413691 0.000000 6.527481 5.271435 4.932425 1.360915 4.324535 3.725497 5.914512 6.576597 5.571867 4.858743 5.835545 6.978102 4.382656 2.419416 6.770327 3.962634 1.395073 5.396343 2.789846 4.701166 0.000000 4.170233 7.173819 3.658460 6.034189 3.724838 4.928258 5.739811 6.772356 4.321435 6.001451 6.811480 8.126222 2.418885 5.426084 8.555821 2.789878 4.957926 1.394792 6.728754 2.416079 5.959677 0.000000 7.165316 4.159067 6.064008 3.658409 4.929046 3.725442 5.741371 6.392547 5.996651 4.317630 5.906783 7.000337 5.430885 2.419266 7.014663 4.976632 2.789890 6.725515 1.394769 5.978821 2.416066 7.497340 0.000000 5.214686 7.429991 2.386627 5.680484 4.220896 5.153016 6.383726 7.560877 5.112901 6.351415 7.591599 8.986206 2.793083 5.395879 9.371227 2.416128 4.857909 2.415920 6.562099 1.394939 5.657429 1.394866 7.174000 0.000000 7.417961 5.203531 5.704026 2.386624 5.152841 4.221514 6.388707 7.018119 6.345518 5.109809 6.332510 7.403722 5.395879 2.793499 7.204721 4.871743 2.416125 6.551643 2.415855 5.669429 1.394919 7.164564 1.394799 6.777821 0.000000 2.752461 2.776732 7.214093 7.820407 2.996972 3.038886 1.095499 2.171571 2.127742 2.126681 3.478171 4.688262 4.137482 4.410711 5.972214 4.994432 5.448156 4.814151 5.016704 6.227314 6.749789 6.083541 6.406351 6.694197 7.157973 0.000000 2.787238 4.021474 8.767974 8.318806 3.980940 4.255430 2.155131 1.096962 2.745379 3.452123 2.158174 2.757483 5.205058 5.435761 4.175272 6.395580 6.175857 5.497295 6.171264 7.601342 7.429797 6.862577 7.425723 7.802262 7.981209 2.516278 0.000000 4.014301 2.810684 8.977107 8.181405 4.307320 3.982009 2.149559 1.097127 3.444710 2.783457 2.155748 2.738103 5.704211 4.980601 4.146678 6.642174 5.990032 6.370655 5.330969 7.979500 7.107026 7.754772 6.560908 8.466436 7.354601 2.481288 1.763728 0.000000 3.038906 4.061717 7.769454 6.217437 3.175790 3.418721 2.777555 2.171252 2.654962 3.309892 1.096292 2.148210 4.312043 4.117425 2.743126 5.449213 4.416565 4.663944 5.046457 6.626105 5.525822 5.996800 6.040918 6.858364 6.247146 3.794360 2.510850 3.070777 0.000000 4.184331 2.854915 7.982098 6.011142 3.556472 3.048744 2.763428 2.173596 3.359924 2.587493 1.095848 2.140657 4.882884 3.469997 2.713069 5.714512 4.128742 5.650158 3.953201 7.034980 5.061021 6.982622 4.918667 7.585489 5.402427 3.764088 3.074055 2.520571 1.763978 0.000000 4.607418 5.332807 10.207697 8.490492 5.466168 5.587990 4.182463 2.768345 4.563402 4.978423 2.162375 1.096216 6.663393 6.333968 2.147208 7.852212 6.788430 6.877975 6.984187 9.041246 7.787759 8.209169 7.958753 9.198281 8.323288 4.876952 2.547885 3.083491 2.491257 3.053181 0.000000 5.419893 4.469610 10.371597 8.360350 5.692148 5.366771 4.155322 2.748600 4.996174 4.519422 2.163014 1.096229 7.044621 5.938583 2.144994 8.038068 6.616271 7.580159 6.244756 9.345541 7.481223 8.954552 7.154569 9.753127 7.724871 4.829052 3.079635 2.505123 3.059408 2.499937 1.765184 0.000000 6.135782 5.157284 9.894150 6.781676 5.772298 5.376754 5.183771 4.191863 5.582788 5.088809 2.783295 2.168894 6.922787 5.399372 1.094640 7.756361 5.632545 7.479249 5.719122 8.963121 6.151484 8.724233 6.230721 9.397319 6.433391 6.156452 4.729972 4.357272 3.113603 2.521526 3.066019 2.500552 0.000000 5.426372 5.923691 9.717993 6.937363 5.545852 5.596172 5.204861 4.204786 5.195410 5.501060 2.781166 2.168520 6.529501 5.830294 1.094623 7.559494 5.830661 6.759915 6.519418 8.640478 6.518203 7.950189 7.140782 8.813862 7.140278 6.194085 4.401048 4.715941 2.551341 3.071088 2.504458 3.064222 1.774568 0.000000 6.588750 6.380101 11.203628 8.323918 6.825345 6.670459 5.961840 4.677254 6.325758 6.250417 3.470805 2.159118 7.969823 6.929628 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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 1.13246 0.85918 0.97416 0.84326 1.24970 1.05700 1.09565 0.40272 0.21634 0.34777 1.13246 0.85918 0.97370 0.84575 1.16790 1.20251 1.03213 0.34461 0.31878 0.30367 1.13224 0.85948 0.94804 0.88158 1.16739 1.10104 1.21642 0.38545 0.29662 0.41678 1.13224 0.85948 0.94803 0.88151 1.23684 1.14669 1.10137 0.44922 0.33351 0.31603 1.15917 0.83093 0.81998 0.75797 1.00287 0.90738 1.16415 0.11758 0.08851 0.38360 1.15917 0.83091 0.81953 0.76336 1.07320 0.90049 1.09986 0.18529 0.09149 0.30810 1.17415 0.81391 0.72258 0.64013 0.90179 0.88629 0.91347 0.07459 0.08804 0.16446 1.17424 0.81417 0.72599 0.63291 0.85644 0.93358 0.89327 0.10806 0.18126 0.09804 1.17442 0.81391 0.78701 0.25156 0.86322 0.85762 0.80542 0.14068 0.08656 0.12207 1.17443 0.81390 0.78733 0.24654 0.81595 0.91722 0.79276 0.11811 0.07280 0.14759 1.17424 0.81418 0.72404 0.61850 0.89082 0.91096 0.88371 0.11302 0.15072 0.08332 1.17425 0.81425 0.72482 0.59995 0.87885 0.91043 0.88858 0.12897 0.15759 0.09251 1.17432 0.81399 0.76495 0.26782 0.80817 0.92057 0.87695 -0.14589 -0.03958 0.04646 1.17432 0.81398 0.76485 0.27136 0.86595 0.82484 0.91469 0.11966 -0.13226 -0.13253 1.17421 0.81433 0.72630 0.67220 0.92473 0.90784 0.89198 0.23052 0.19524 0.16474 1.17419 0.81399 0.73827 0.53861 0.90942 0.90856 0.86962 0.11646 0.23983 0.27579 1.17419 0.81399 0.73866 0.53656 0.86832 0.92490 0.89408 0.25264 0.13876 0.23748 1.17426 0.81409 0.74633 0.54741 0.95354 0.87773 0.83295 0.10730 0.15844 0.20234 1.17426 0.81408 0.74634 0.54623 0.84622 0.90149 0.91653 0.21413 0.03878 0.21196 1.17438 0.81396 0.77751 0.26443 0.85938 0.86779 0.84106 0.00074 -0.01219 0.08545 1.17438 0.81396 0.77739 0.26539 0.80365 0.96982 0.79472 0.13474 -0.09138 0.03243 1.17438 0.81408 0.75579 0.52322 0.92234 0.88271 0.81651 -0.06047 0.16364 0.19885 1.17438 0.81408 0.75569 0.52438 0.80123 0.93825 0.88232 0.15989 0.07491 0.06711 1.17429 0.81411 0.74771 0.54052 0.95254 0.86827 0.83350 0.15656 0.12254 0.18589 1.17429 0.81411 0.74774 0.54028 0.84048 0.92944 0.88430 0.20082 0.15559 0.10833 0.50890 0.18928 0.51423 0.24416 0.51468 0.24672 0.51992 0.26955 0.51993 0.25979 0.51878 0.27837 0.51860 0.27730 0.51516 0.26967 0.51552 0.27383 0.51598 0.26309 0.51748 0.20417 0.51759 0.20327 0.51109 0.19115 0.51108 0.19055 0.51876 0.24069 0.51873 0.24070 0.51465 0.22671 0.51465 0.22674 0.49265 0.14750 0.49263 0.14754 -0.4231 0.5037 -0.5712 0.8712 -150.7210 -153.2265 -144.2819 -1.1008 -2.4704 5.6739 -1.3112 -3.8167 5.1279 -1.1008 -2.4704 5.6739 25.5928 41.5476 10.5689 -28.1371 -22.5997 -9.8595 -35.1089 -19.0260 28.3409 -33.4087 -6499.4098 -3699.9293 -1386.0222 -24.4497 62.0039 133.0303 171.2753 59.0641 -3.8247 -1671.9912 -1282.4936 -862.6313 62.9076 49.0030 -15.8476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849450 0.000000 6.516553 7.258109 0.000000 7.226440 6.478143 6.069013 0.000000 2.374055 3.557047 4.941349 5.236534 0.000000 3.559339 2.372983 5.234935 4.941765 1.449104 0.000000 2.500358 2.500205 6.982490 6.979825 2.376948 2.378006 0.000000 3.180025 3.091891 8.420322 7.580175 3.582279 3.563688 1.553648 0.000000 1.254954 3.650556 6.088319 6.456901 1.420967 2.352872 1.528155 2.592567 0.000000 3.652159 1.254889 6.470241 6.073007 2.351449 1.420696 1.528441 2.563879 2.425146 0.000000 3.701277 3.595484 8.685844 6.771260 3.790805 3.768717 2.601019 1.544431 3.137968 3.121722 0.000000 4.922144 4.773966 10.216632 7.865072 5.319794 5.287782 3.967515 2.561771 4.571217 4.536960 1.545418 0.000000 2.997267 4.806328 3.741755 5.096062 1.439052 2.505970 3.725453 4.967089 2.533724 3.663809 5.126847 6.624006 0.000000 4.799119 2.985485 5.088477 3.741419 2.505348 1.439351 3.727266 4.691384 3.660603 2.529686 4.540397 5.963113 3.083780 0.000000 5.868528 5.740167 10.765347 7.562560 6.049293 6.022459 5.174450 3.945434 5.540954 5.524515 2.573835 1.543713 7.230460 6.405933 0.000000 4.254757 5.130088 2.466214 5.102320 2.475955 2.924716 4.587876 5.978584 3.673910 4.177144 6.231949 7.765129 1.416806 3.138905 8.381896 0.000000 5.108015 4.224590 5.102366 2.466132 2.926172 2.476473 4.585933 5.373638 4.166942 3.660946 4.876019 6.213984 3.145581 1.416648 6.354941 3.340144 0.000000 3.001733 6.009956 4.231318 5.548721 2.458600 3.760998 4.546487 5.572638 3.093684 4.807917 5.595425 6.969698 1.416119 4.297185 7.454926 2.464376 4.013851 0.000000 6.009723 3.007465 5.531374 4.231175 3.758452 2.457745 4.550857 5.483714 4.808090 3.097421 5.437496 6.760058 4.292646 1.415691 7.219881 4.000579 2.464176 5.589076 0.000000 5.217290 6.531969 1.403777 5.543027 3.759133 4.324742 5.922237 7.298247 4.870577 5.588791 7.511486 9.023938 2.437854 4.374027 9.564814 1.412720 4.306137 2.828699 5.139835 0.000000 6.508639 5.185959 5.538580 1.403787 4.325697 3.759498 5.921203 6.629326 5.578721 4.858452 6.004018 7.213748 4.379195 2.437583 7.146676 4.303039 1.412826 5.153032 2.828537 5.011153 0.000000 4.262341 7.233766 3.689513 5.970857 3.746134 4.922161 5.885241 6.970850 4.448976 6.066715 7.001627 8.361321 2.434626 5.263045 8.781718 2.823128 4.853089 1.413426 6.444009 2.430368 5.763980 0.000000 7.227853 4.256353 5.952465 3.689887 4.920516 3.745597 5.888611 6.706588 6.064419 4.448163 6.447645 7.665460 5.260561 2.434314 7.896141 4.840685 2.823311 6.447267 1.413373 5.751527 2.430579 7.149256 0.000000 5.234840 7.474149 2.398441 5.972730 4.268530 5.166215 6.484375 7.740043 5.198695 6.409994 7.858150 9.301211 2.829644 5.310581 9.757416 2.461321 4.988529 2.461903 6.270960 1.414069 5.710295 1.408951 6.860378 0.000000 7.458226 5.212976 5.959706 2.398777 5.165703 4.268286 6.485388 7.222860 6.403233 5.191248 6.714187 7.889207 5.311666 2.829132 7.883461 4.979948 2.461327 6.279286 2.461633 5.703084 1.414089 6.866610 1.408995 6.621387 0.000000 2.828681 2.909547 7.172716 7.905579 3.055736 3.075758 1.108353 2.169157 2.135847 2.165503 3.529655 4.729500 4.214940 4.473074 6.065866 4.919752 5.463708 5.044003 5.134504 6.198772 6.791007 6.287181 6.529238 6.801367 7.260276 0.000000 2.985734 4.111709 8.891127 8.395345 4.100749 4.385738 2.162026 1.106578 2.843694 3.492711 2.183351 2.805408 5.362068 5.606220 4.239593 6.471072 6.211325 5.754583 6.482469 7.708898 7.517579 7.120710 7.730485 8.003921 8.203304 2.439011 0.000000 4.186767 2.862138 9.054519 8.150101 4.381948 4.054738 2.161964 1.106549 3.512548 2.789528 2.183481 2.797910 5.796873 5.096782 4.242246 6.662164 5.941808 6.540417 5.633707 8.028481 7.108328 7.925662 6.843497 8.596882 7.514503 2.465003 1.787872 0.000000 3.142070 4.233117 8.243284 6.364134 3.406196 3.751415 2.848151 2.184290 2.797903 3.485993 1.109431 2.176975 4.576755 4.501521 2.795304 5.813089 4.578247 4.813654 5.614610 6.987077 5.752174 6.194986 6.583899 7.164677 6.664111 3.833054 2.529674 3.099793 0.000000 4.291541 3.029673 8.404599 6.020890 3.725959 3.344781 2.842890 2.186369 3.465712 2.772650 1.109157 2.176191 5.064596 3.833388 2.804470 6.010520 4.188333 5.715693 4.596435 7.323290 5.189955 7.091038 5.503152 7.806545 5.781082 3.847182 3.101031 2.539161 1.783897 0.000000 4.808840 5.482076 10.623364 8.671052 5.692643 5.879143 4.239547 2.777077 4.725392 5.117365 2.177769 1.109159 6.939975 6.714766 2.181858 8.164000 6.964670 7.134980 7.597081 9.375435 8.051700 8.507334 8.581682 9.541311 8.806125 4.852365 2.562452 3.107499 2.531571 3.090355 0.000000 5.626948 4.624258 10.745063 8.410353 5.886984 5.627804 4.242136 2.788471 5.149234 4.665379 2.177107 1.108852 7.266593 6.282968 2.181316 8.302342 6.706941 7.765555 6.877647 9.623979 7.650980 9.173133 7.780037 10.025890 8.151288 4.873172 3.137948 2.566568 3.090478 2.521139 1.776106 0.000000 6.292118 5.447881 10.576759 6.919846 6.048250 5.808932 5.342547 4.277301 5.771940 5.379504 2.840922 2.198423 7.223200 5.964986 1.106244 8.256852 5.877053 7.577502 6.648777 9.453911 6.505978 8.883508 7.180113 9.748654 7.134878 6.298101 4.811381 4.474805 3.157160 2.619035 3.108515 2.547588 0.000000 5.570025 6.198505 10.455246 7.239123 5.860736 6.056669 5.342260 4.271009 5.397139 5.780169 2.842939 2.198469 6.895302 6.423457 1.106387 8.119704 6.174127 6.928573 7.397139 9.202124 6.978305 8.192736 8.049081 9.249386 7.881496 6.283459 4.456079 4.808168 2.611183 3.175507 2.546811 3.108069 1.786638 0.000000 6.789291 6.640981 11.866703 8.549362 7.123072 7.091015 6.105760 4.758613 6.537294 6.510646 3.536278 2.201918 8.310969 7.480590 1.105331 9.476793 7.437039 8.495179 8.239152 10.658590 8.178219 9.814624 8.883818 10.825064 8.875734 6.921491 4.925218 4.923411 3.812007 3.817248 2.528714 2.526950 1.786515 1.786628 0.000000 4.722291 4.528049 2.732125 5.173598 2.709969 2.601681 4.473351 5.915721 3.911322 3.769347 6.258749 7.800982 2.184621 2.696622 8.481188 1.095259 3.275202 3.455430 3.233575 2.185411 4.151632 3.918283 4.134350 3.454747 4.534849 4.738719 6.531342 6.439153 6.025566 5.911750 8.287930 8.203977 8.268873 8.355384 9.571740 0.000000 4.496262 4.685943 5.182029 2.732579 2.604714 2.710469 4.468247 5.177178 3.754442 3.894133 4.585614 5.907678 2.709084 2.184490 5.995735 3.282254 1.095456 3.253771 3.455212 4.162882 2.186012 4.154596 3.918659 4.551739 3.455173 5.397364 5.876518 5.914778 4.056332 4.093919 6.546100 6.559905 5.659271 5.646176 7.084829 3.553621 0.000000 2.489809 6.148121 5.322261 5.933444 2.678024 4.078064 4.394284 5.165559 2.886216 4.919110 5.085393 6.335814 2.179016 4.742089 6.782833 3.450610 4.414950 1.091048 6.113016 3.919669 5.609141 2.186532 7.010522 3.452312 6.814633 4.959453 5.210204 6.212254 4.187593 5.370197 6.392347 7.215185 7.027829 6.177357 7.775952 4.353383 3.508533 0.000000 6.157591 2.525277 5.911062 5.322314 4.074589 2.677071 4.401841 5.373884 4.924135 2.900359 5.586948 6.881852 4.734211 2.179042 7.525047 4.398458 3.450692 6.108522 1.091227 5.591205 3.919704 7.001918 2.186307 6.800778 3.452090 4.790627 6.370222 5.351925 5.922551 4.800836 7.685371 6.860544 7.002663 7.819273 8.504949 3.486493 4.353378 6.624924 0.000000 4.738371 8.166917 4.563738 6.614387 4.624278 5.882082 6.646086 7.605461 5.148219 6.970846 7.567209 8.827875 3.425732 6.239804 9.170240 3.918046 5.717578 2.169137 7.465985 3.422837 6.578683 1.094939 8.135483 2.167443 7.757232 7.051233 7.640896 8.615551 6.667058 7.750832 8.881027 9.712645 9.349270 8.479388 10.157178 5.013161 4.909598 2.510643 8.052505 0.000000 8.164937 4.741156 6.591520 4.564203 5.879894 4.623549 6.650673 7.447280 6.970387 5.150718 7.259711 8.412882 6.235653 3.425458 8.663817 5.703079 3.918232 7.467189 2.169237 6.562904 3.423062 8.132718 1.094944 7.747576 2.167575 7.201102 8.497745 7.452076 7.501284 6.281537 9.359330 8.411452 7.896102 8.906961 9.605025 4.887773 5.013539 8.059424 2.510385 9.138980 0.000000 6.238540 8.526678 2.594600 6.603053 5.361722 6.228873 7.565273 8.824163 6.271083 7.483720 8.933581 10.362462 3.922774 6.292957 10.779688 3.442130 5.905940 3.461051 7.176675 2.168471 6.477067 2.193802 7.656182 1.093358 7.346140 7.846423 9.060922 9.684587 8.213314 8.881562 10.585251 11.104902 10.768254 10.231125 11.840911 4.345031 5.490533 4.368970 7.716671 2.525525 8.496959 0.000000 8.508956 6.215271 6.588788 2.595184 6.228478 5.361495 7.566272 8.254199 7.476398 6.263219 7.668377 8.765011 6.294266 3.922273 8.633960 5.897204 3.442207 7.185786 3.460745 6.469498 2.168535 7.663291 2.193683 7.346388 1.093367 8.347407 9.243219 8.521345 7.612812 6.704444 9.713134 9.010899 7.815892 8.623163 9.583294 5.473393 4.345637 7.731865 4.368618 8.508038 2.525451 7.972712 0.000000 6.700688 6.775375 0.989422 6.001002 4.926190 4.949671 6.806339 8.270411 6.109573 6.123569 8.584710 10.124464 3.935892 4.717144 10.714504 2.531792 4.925000 4.709269 4.932914 1.989452 5.302076 4.415132 5.331997 3.244069 5.508296 6.965329 8.827165 8.800983 8.260531 8.218371 10.597260 10.561667 10.461848 10.500833 11.815829 2.374660 5.204822 5.785439 5.220414 5.372404 5.866508 3.567825 6.139366 0.000000 6.738086 6.659585 6.002280 0.989423 4.950855 4.925989 6.802239 7.365564 6.107622 6.092260 6.510551 7.593544 4.724889 3.934784 7.259134 4.925427 2.530960 4.951398 4.708277 5.307498 1.988965 5.352178 4.414844 5.522782 3.243889 7.752976 8.085526 8.046460 5.958562 5.888934 8.313675 8.250822 6.726739 6.807060 8.250676 5.197230 2.374469 5.244177 5.784650 5.891616 5.372248 6.155318 3.568117 6.083058 0.000000 0.2626856 0.1652310 0.1305862 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= 281 281 281 281 282 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 18145 NPrTT= 93250 LenC2= 15665 LenP2D= 48729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.27342509231 -1143.29685052968 0.976574562630 -1144.41738900807 -1.120538478390 -1144.90114966478 -0.483760656718 -1144.91505034620 -0.013900681415 -1144.91918733377 -0.004136987569 -1144.91989588404 -0.000708550274 -1144.92000826918 -0.000112385132 -1144.92002287535 -0.000014606176 -1144.92013269695 -0.000109821604 -1144.92013061624 0.000002080711 -1144.92013364999 -0.000003033743 -1144.92013364371 0.000000006278 -1144.92013372341 -0.000000079705 -1144.92013373512 -0.000000011707 -1144.92013373583 -0.000000000706 -1144.92013373592 -0.000000000093 -1144.92013373591 0.000000000016 -1144.92013374 18 1.141055646114e+03 -7.122289891514e+03 2.610326543359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 2818572288 MDV= 1928067179 LenX= 1928067179 LenY= 1927982638 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66459417e-01 1.98173831e-01 -2.24731455e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008591585 -0.043175313 -0.024002796 0.016182290 0.040334841 0.025107115 -0.028401384 0.003774690 0.002407583 -0.014122510 0.017687609 -0.017886948 -0.010783874 -0.012906199 -0.018984236 -0.004653684 0.021321066 0.013167486 -0.003568521 -0.002853735 0.003622782 0.009841057 0.002864285 -0.000778502 0.015718551 0.031485800 0.030081746 -0.004257381 -0.042579159 -0.017218309 0.008178487 -0.001920299 -0.000005509 -0.002392145 0.001047478 -0.001507641 0.006828621 0.010926199 0.004863997 -0.002759776 -0.013033186 -0.003310897 0.004270146 0.001381278 -0.004049644 -0.000380220 0.004285337 0.012383415 0.003192341 -0.005602390 -0.011520895 0.010010879 -0.015460680 -0.018312189 0.006246504 0.007433149 0.024125304 0.014671715 -0.011264672 -0.007701772 0.010924214 -0.001466112 0.016908199 -0.003709849 0.003013108 0.003231243 -0.002172292 -0.000065234 -0.005303809 -0.019342715 -0.008571832 -0.006847103 -0.005822331 0.021401192 -0.002482253 0.001980029 -0.006765445 0.004741941 -0.000860339 -0.006377754 -0.000319740 0.003112568 0.002476442 0.004604370 -0.005770103 -0.003150657 -0.005058172 -0.002835154 0.007184425 0.002555203 0.002546864 -0.007633354 -0.000274169 0.004765779 0.001176610 0.006268083 -0.002083844 0.006917140 0.000711754 -0.004669864 -0.001536557 -0.005595357 0.005759142 0.001759886 -0.005028771 0.005262587 0.005521213 0.002665458 -0.000377985 -0.008218057 -0.000778667 0.007812838 0.000263080 0.002775194 0.004700382 -0.006722154 0.001774005 -0.000568160 -0.004355846 -0.002768711 0.001504959 0.003837871 0.003022576 -0.006165732 0.001253268 0.000526298 -0.003398574 0.003535640 -0.003954172 -0.000135566 0.014213261 0.009442633 -0.005686371 -0.011436235 -0.011296123 0.043175313 0.011555192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.94759574373 -1144.94761965600 -0.000023912278 -1144.94761933093 0.000000325071 -1144.94761980379 -0.000000472856 -1144.94761988881 -0.000000085021 -1144.94761990727 -0.000000018463 -1144.94761990928 -0.000000002009 -1144.94761990943 -0.000000000149 -1144.94761990939 0.000000000040 -1144.94761991 9 1.139425416175e+03 -7.034403296006e+03 2.567652412637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 2818572288 MDV= 1928067179 LenX= 1928067179 LenY= 1927982638 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.803908 -18.803527 -18.765460 -18.765355 -14.097817 -14.097669 -10.027607 -10.027548 -9.983883 -9.983442 -9.973951 -9.973900 -9.943257 -9.925691 -9.925198 -9.922207 -9.921733 -9.915691 -9.914978 -9.914976 -9.914404 -9.913455 -9.896921 -9.894205 -9.882796 -1.006529 -0.982395 -0.981996 -0.972281 -0.945861 -0.831336 -0.800093 -0.771603 -0.761189 -0.721402 -0.695496 -0.691782 -0.689619 -0.679166 -0.651089 -0.606993 -0.595135 -0.589248 -0.576173 -0.560081 -0.547824 -0.524850 -0.522957 -0.514804 -0.500439 -0.480372 -0.458481 -0.456811 -0.454527 -0.453491 -0.427491 -0.421632 -0.418623 -0.405922 -0.401957 -0.397959 -0.389523 -0.381078 -0.379225 -0.378607 -0.369731 -0.367286 -0.361354 -0.355758 -0.352365 -0.348507 -0.336153 -0.335685 -0.330475 -0.319952 -0.317099 -0.311999 -0.311184 -0.309202 -0.294005 -0.291151 -0.285044 -0.282927 -0.265183 -0.243095 -0.232067 -0.221375 -0.219569 -0.210107 -0.195090 -0.077532 -0.063341 -0.052418 -0.045912 -0.034619 -0.023353 0.021118 0.022826 0.033535 0.069500 0.072103 0.075354 0.084773 0.088281 0.093398 0.096625 0.108667 0.119310 0.123652 0.124973 0.131270 0.135052 0.135981 0.140099 0.148378 0.149537 0.155244 0.159197 0.162738 0.165413 0.169499 0.175388 0.178136 0.183826 0.191719 0.199541 0.202534 0.205523 0.209565 0.210892 0.213586 0.223943 0.226807 0.229776 0.239136 0.249607 0.251671 0.258213 0.263214 0.272624 0.274247 0.279447 0.282125 0.290328 0.294248 0.297402 0.300100 0.311167 0.321779 0.326181 0.330356 0.332709 0.337667 0.346002 0.347874 0.353150 0.355360 0.360635 0.363024 0.369059 0.370495 0.370950 0.373867 0.383103 0.384573 0.392201 0.399003 0.401505 0.403145 0.409692 0.413887 0.424559 0.427199 0.429080 0.434647 0.442360 0.447689 0.454517 0.468846 0.473775 0.475089 0.480465 0.492428 0.502644 0.507159 0.511622 0.515051 0.526798 0.532181 0.578352 0.581830 0.584840 0.595278 0.603464 0.610783 0.616524 0.624281 0.633941 0.649169 0.653875 0.675536 0.676308 0.682795 0.688215 0.691368 0.711868 0.717228 0.722278 0.724982 0.733422 0.760367 0.789873 0.799857 0.817452 0.832592 0.849174 0.854675 0.866161 0.879139 0.895267 0.897534 0.919790 0.930352 0.939020 0.946821 0.955594 0.958654 0.967528 0.970691 0.972719 0.988620 0.993948 0.998477 1.023193 1.029699 1.040737 1.044082 1.053811 1.079009 1.083687 1.099560 1.103392 1.112434 1.137081 1.146118 1.148893 1.166532 1.184537 1.187985 1.234473 1.248628 1.262849 1.274434 1.307185 1.358260 1.383038 1.442450 1.452156 1.453055 1.516088 1.538203 1.685146 1.702347 1.716315 1.730447 22.260411 22.309739 22.414988 22.475647 22.527696 22.530634 22.540455 22.546185 22.563819 22.611470 22.633305 22.636573 22.638885 22.663453 22.663999 22.668947 22.688754 22.759224 22.760482 31.503837 31.513957 41.506596 41.509414 41.537265 41.559326 29.116864 29.116865 29.116837 29.116875 22.045359 22.045189 15.955656 15.955651 15.956980 15.957021 15.956157 15.956232 15.954180 15.953225 15.953239 15.955905 15.955921 15.954450 15.954442 15.954681 15.954667 15.957762 15.957836 15.958773 15.957668 2.063084 2.580399 2.580471 2.603483 2.507760 1.944391 1.543956 1.762301 1.522157 1.437752 1.552126 1.686056 1.733618 1.854961 1.519868 1.485122 1.609431 1.731644 1.681998 1.662108 1.629622 1.541056 1.288197 1.501425 1.598323 1.634500 1.239445 1.290910 1.505575 1.323827 1.420352 1.561197 1.046940 1.367211 1.336741 1.299681 1.922902 1.757443 1.347289 1.785346 1.179334 1.466190 1.420426 1.431052 1.475545 1.544470 1.501511 1.563755 1.331098 1.997099 1.998796 1.593891 1.297619 1.668157 1.301319 1.500131 1.551820 1.045961 1.373477 2.271115 1.421182 2.237650 1.774212 1.748104 1.839692 1.865332 1.822174 1.676682 1.586943 1.692512 2.053806 1.666697 1.444935 2.793465 1.761086 1.502645 1.415277 1.576786 1.317682 1.643066 1.321727 1.145115 1.196016 1.755879 1.543799 1.301235 1.213917 1.238184 1.304379 1.742165 1.353714 1.458079 1.450980 1.993391 1.990791 1.895726 1.016569 1.561782 1.226385 1.727795 1.407870 1.557622 1.196256 1.459190 1.477278 1.419628 2.033470 1.448278 1.316615 1.611998 1.269718 1.509466 1.538962 1.423435 1.469126 1.248387 1.412587 1.468713 1.469609 1.626110 1.394991 1.428726 1.440331 1.635700 1.818000 1.835069 2.019303 1.579203 2.085183 1.938802 1.812591 1.843129 1.641962 1.749999 1.869174 1.655089 1.804433 1.709064 1.786716 1.910598 1.974574 2.058443 2.113459 1.873469 1.802923 2.095673 1.831218 1.767818 2.156870 2.121116 1.856086 1.809054 2.223484 2.393571 1.917343 2.433154 2.409925 2.402005 2.090710 2.803803 2.121231 2.248637 2.318816 2.271906 2.264324 1.996859 2.417997 2.399688 2.785828 2.949290 2.366243 2.163965 2.091548 2.047910 2.059980 2.364175 2.262116 2.588679 2.734223 2.473518 2.173599 2.445150 2.393304 2.366914 2.299103 2.379770 2.612808 2.480615 2.836967 2.636428 2.940932 2.739643 3.047711 2.686614 2.705928 2.813408 2.897762 2.956392 2.893997 2.965000 2.925210 2.776692 2.904749 2.951928 2.978250 2.739091 2.797291 2.830839 2.921551 2.574719 3.008232 2.958904 2.784027 2.861890 2.690293 2.996122 2.723320 2.783273 2.878388 2.618615 2.595180 2.845944 2.632278 2.708699 2.777772 2.695814 2.673027 2.754656 2.727230 2.735285 2.879611 2.875071 3.213777 2.925686 4.020844 4.205870 5.145110 5.085479 5.104971 5.202914 57.408718 57.406133 57.411774 57.400380 57.405724 57.407436 57.409539 57.405479 57.410828 57.406858 57.394566 57.395066 57.394867 57.389234 57.387681 57.380480 57.395402 57.382952 57.382306 80.087400 80.052705 105.845783 105.845388 105.843534 105.842018 1.139425416175D+03 PT4953.900S 2017-08-28T02:32:09.000+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 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 H H H H H H H H H H H H H H H H H H H H -0.178247 -0.180680 -0.405039 -0.404929 -0.232118 -0.231398 -0.379425 -0.417970 0.097542 0.113376 -0.363513 -0.370197 0.512243 0.515137 -0.702097 -0.584726 -0.579569 -0.414401 -0.410040 0.327483 0.324926 -0.191052 -0.192242 -0.395921 -0.395376 0.301828 0.241612 0.238608 0.210523 0.220285 0.202847 0.204097 0.215175 0.210645 0.220927 0.278352 0.279140 0.297753 0.298374 0.240558 0.240571 0.258646 0.258614 0.359849 0.359828 0.00000 -14.09767 -10.02761 -10.02755 -9.98388 -9.98344 -9.97395 -9.97390 -9.94326 -9.92569 -9.92520 -9.92221 -9.92173 -9.91569 -9.91498 -9.91498 -9.91440 -9.91346 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13253 0.85914 0.97676 0.85836 1.25487 1.04371 1.07621 0.41777 0.23096 0.35400 1.13253 0.85914 0.97677 0.85882 1.19323 1.15054 1.03098 0.36814 0.30319 0.32961 1.13231 0.85944 0.94904 0.89885 1.14547 1.17266 1.13633 0.40082 0.38488 0.35311 1.13231 0.85944 0.94908 0.89886 1.27909 1.15264 1.02266 0.50153 0.36812 0.26888 1.15928 0.83085 0.82413 0.77716 0.99090 0.89954 1.14782 0.11669 0.11485 0.39285 1.15928 0.83084 0.82413 0.77958 1.05306 0.88932 1.09558 0.17874 0.10523 0.33371 1.17423 0.81395 0.71995 0.66501 0.88952 0.87095 0.90657 0.06703 0.07991 0.15259 1.17431 0.81420 0.72552 0.64954 0.83383 0.93143 0.88828 0.10066 0.17468 0.09796 1.17453 0.81394 0.78905 0.27562 0.85296 0.84266 0.78811 0.13815 0.07959 0.12834 1.17453 0.81393 0.78912 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-0.06056 0.19866 0.16329 1.17442 0.81414 0.75626 0.52534 0.77685 0.91838 0.90819 0.19109 0.07680 0.03193 1.17434 0.81413 0.74904 0.56004 0.94715 0.83422 0.84920 0.14327 0.16909 0.13990 1.17434 0.81413 0.74907 0.56030 0.81868 0.91543 0.89631 0.22321 0.15404 0.07461 0.50225 0.20816 0.51098 0.26114 0.51027 0.25902 0.51364 0.28409 0.51335 0.27404 0.51354 0.28974 0.51347 0.28695 0.51055 0.27580 0.51079 0.27965 0.51121 0.27007 0.51138 0.22637 0.51112 0.22773 0.50995 0.20686 0.51023 0.20833 0.51504 0.25208 0.51501 0.25197 0.51034 0.23201 0.51033 0.23193 0.48352 0.15769 0.48351 0.15761 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 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 H H H H H H H H H H H H H H H H H H H H -0.204307 -0.202944 -0.432900 -0.432606 -0.254068 -0.249468 -0.339721 -0.390392 0.117059 0.119391 -0.355784 -0.350080 0.525175 0.526390 -0.697161 -0.536783 -0.530670 -0.427238 -0.426518 0.332357 0.330559 -0.174653 -0.173398 -0.380386 -0.380123 0.289592 0.227880 0.230708 0.202271 0.212609 0.196724 0.199579 0.213648 0.209554 0.218722 0.262245 0.261145 0.283191 0.281437 0.232881 0.233014 0.257644 0.257747 0.358796 0.358880 0.00000 -1.74152223e-01 1.95675801e-01 -1.98131969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4427 0.4974 -0.5036 0.8348 -149.6825 -157.7651 -138.0187 -4.3898 -3.7340 5.3584 -1.1937 -9.2763 10.4700 -4.3898 -3.7340 5.3584 37.3408 41.0807 8.1562 -29.2797 -27.4557 -9.4957 -41.1638 -19.6060 28.2663 -42.7243 -6877.1739 -3697.6083 -1531.9132 32.6289 233.6754 115.3318 174.0871 200.6900 13.2160 -1736.4746 -1358.6099 -883.3039 71.2289 86.4991 -1.5839 0 -1144.9476199 6.758E-9 7.396E-5 -0.8875071,-6.8967078,7.784215,-3.2636817,-2.7761671,3.9838296 C01 [X(C19H20N2O4)] -0.1741522 0.1956758 -0.198132 @ -0.000044843 -0.000165047 -0.000052452 -0.000017750 0.000122503 0.000211775 -0.000071870 0.000009532 0.000017707 -0.000022235 0.000037582 -0.000053942 -0.000080941 -0.000138848 0.000064751 0.000018478 0.000064133 0.000060205 -0.000013671 -0.000038932 0.000074414 -0.000005307 0.000083013 0.000066210 0.000010778 0.000277098 0.000018168 0.000006069 -0.000057387 -0.000458133 0.000037790 0.000031798 -0.000000290 -0.000015223 -0.000010287 -0.000010807 0.000183118 0.000077883 0.000022174 0.000041479 -0.000145811 0.000055733 0.000024846 0.000007851 -0.000010300 -0.000110001 -0.000018741 0.000045187 -0.000007948 0.000071640 -0.000101634 -0.000106546 -0.000076683 -0.000123173 -0.000065204 0.000145284 0.000058288 0.000167402 0.000011093 -0.000014633 0.000072071 -0.000128652 0.000081020 0.000002618 0.000079656 0.000098384 -0.000004353 -0.000068424 -0.000101189 -0.000047004 -0.000063264 -0.000071030 -0.000011042 0.000087377 0.000043737 -0.000007050 -0.000053188 0.000004529 -0.000021431 -0.000013232 0.000004313 -0.000007730 -0.000025723 -0.000000151 -0.000011407 -0.000013181 0.000008264 0.000012675 -0.000021372 0.000003226 0.000004756 0.000009714 0.000010385 -0.000001193 -0.000005744 0.000010882 -0.000006000 -0.000014157 0.000017050 0.000001362 -0.000001374 0.000009720 -0.000012468 -0.000006907 0.000009604 -0.000001923 0.000006461 -0.000024500 -0.000009427 0.000000420 0.000020793 0.000039290 0.000007390 0.000051228 0.000035610 -0.000049786 -0.000026800 0.000005222 -0.000012754 -0.000020936 -0.000001004 0.000014310 0.000012244 0.000019688 0.000012250 0.000004018 0.000005529 -0.000024169 -0.000006725 0.000008182 0.000012124 0.000002276 0.000006607 -0.000015452 -0.000009591 320.21429999999975 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000121428 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6594.inp" -scrdir="/scratch/" chk=000121428-Freq.chk nprocshared=8 mem=21GB #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 000121428 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 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 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000088 0.057659 0.018303 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.832351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2182.3778816063 290 680 290 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.849449 0.000000 6.516553 7.258109 0.000000 7.226441 6.478143 6.069013 0.000000 2.374055 3.557046 4.941350 5.236534 0.000000 3.559339 2.372983 5.234935 4.941766 1.449104 0.000000 2.500358 2.500205 6.982490 6.979825 2.376947 2.378006 0.000000 3.180025 3.091891 8.420323 7.580176 3.582279 3.563689 1.553649 0.000000 1.254954 3.650556 6.088319 6.456901 1.420967 2.352872 1.528155 2.592568 0.000000 3.652160 1.254889 6.470241 6.073007 2.351449 1.420696 1.528441 2.563879 2.425147 0.000000 3.701278 3.595484 8.685845 6.771260 3.790805 3.768717 2.601019 1.544431 3.137968 3.121722 0.000000 4.922144 4.773966 10.216631 7.865072 5.319794 5.287782 3.967515 2.561771 4.571217 4.536959 1.545418 0.000000 2.997267 4.806327 3.741755 5.096062 1.439052 2.505970 3.725452 4.967089 2.533724 3.663809 5.126847 6.624006 0.000000 4.799119 2.985485 5.088477 3.741419 2.505348 1.439351 3.727266 4.691384 3.660603 2.529686 4.540397 5.963113 3.083780 0.000000 5.868528 5.740167 10.765347 7.562561 6.049292 6.022459 5.174450 3.945434 5.540953 5.524514 2.573834 1.543712 7.230460 6.405933 0.000000 4.254757 5.130088 2.466214 5.102320 2.475956 2.924717 4.587876 5.978585 3.673910 4.177145 6.231949 7.765129 1.416806 3.138905 8.381896 0.000000 5.108015 4.224590 5.102366 2.466133 2.926172 2.476473 4.585933 5.373639 4.166942 3.660946 4.876019 6.213984 3.145581 1.416648 6.354941 3.340143 0.000000 3.001734 6.009956 4.231318 5.548721 2.458601 3.760999 4.546487 5.572639 3.093684 4.807917 5.595425 6.969698 1.416119 4.297185 7.454926 2.464376 4.013851 0.000000 6.009722 3.007466 5.531373 4.231175 3.758451 2.457745 4.550857 5.483715 4.808090 3.097421 5.437496 6.760058 4.292645 1.415691 7.219881 4.000579 2.464175 5.589076 0.000000 5.217290 6.531969 1.403777 5.543027 3.759133 4.324742 5.922236 7.298247 4.870577 5.588791 7.511486 9.023937 2.437854 4.374027 9.564814 1.412719 4.306137 2.828699 5.139834 0.000000 6.508640 5.185959 5.538580 1.403787 4.325697 3.759499 5.921203 6.629327 5.578722 4.858451 6.004019 7.213748 4.379195 2.437583 7.146676 4.303039 1.412826 5.153032 2.828536 5.011153 0.000000 4.262342 7.233766 3.689513 5.970857 3.746135 4.922162 5.885241 6.970850 4.448976 6.066716 7.001628 8.361321 2.434626 5.263045 8.781718 2.823128 4.853088 1.413426 6.444009 2.430368 5.763980 0.000000 7.227852 4.256353 5.952465 3.689887 4.920516 3.745597 5.888611 6.706588 6.064420 4.448162 6.447645 7.665459 5.260561 2.434314 7.896140 4.840685 2.823311 6.447267 1.413372 5.751527 2.430578 7.149256 0.000000 5.234840 7.474149 2.398441 5.972730 4.268530 5.166215 6.484374 7.740043 5.198695 6.409994 7.858150 9.301211 2.829644 5.310581 9.757415 2.461320 4.988528 2.461903 6.270959 1.414068 5.710295 1.408951 6.860378 0.000000 7.458226 5.212975 5.959705 2.398777 5.165702 4.268285 6.485388 7.222860 6.403233 5.191247 6.714187 7.889206 5.311666 2.829131 7.883460 4.979948 2.461327 6.279285 2.461632 5.703083 1.414088 6.866610 1.408995 6.621387 0.000000 2.828680 2.909547 7.172716 7.905580 3.055735 3.075757 1.108353 2.169157 2.135847 2.165504 3.529656 4.729500 4.214940 4.473074 6.065866 4.919752 5.463708 5.044003 5.134504 6.198771 6.791007 6.287181 6.529238 6.801367 7.260275 0.000000 2.985733 4.111709 8.891127 8.395345 4.100749 4.385737 2.162026 1.106578 2.843694 3.492711 2.183352 2.805408 5.362067 5.606220 4.239593 6.471072 6.211325 5.754583 6.482469 7.708897 7.517580 7.120710 7.730485 8.003920 8.203304 2.439011 0.000000 4.186767 2.862138 9.054519 8.150101 4.381948 4.054738 2.161964 1.106549 3.512548 2.789528 2.183481 2.797910 5.796873 5.096781 4.242245 6.662164 5.941808 6.540417 5.633707 8.028481 7.108328 7.925663 6.843497 8.596882 7.514502 2.465004 1.787872 0.000000 3.142071 4.233117 8.243284 6.364135 3.406195 3.751415 2.848151 2.184290 2.797903 3.485994 1.109431 2.176975 4.576755 4.501521 2.795303 5.813089 4.578247 4.813653 5.614610 6.987077 5.752175 6.194986 6.583899 7.164676 6.664111 3.833054 2.529674 3.099793 0.000000 4.291541 3.029673 8.404599 6.020891 3.725958 3.344781 2.842891 2.186369 3.465712 2.772650 1.109157 2.176191 5.064596 3.833387 2.804470 6.010520 4.188333 5.715693 4.596435 7.323290 5.189955 7.091038 5.503152 7.806545 5.781081 3.847182 3.101031 2.539161 1.783897 0.000000 4.808840 5.482076 10.623364 8.671052 5.692643 5.879143 4.239548 2.777077 4.725391 5.117365 2.177769 1.109160 6.939975 6.714766 2.181858 8.164000 6.964671 7.134980 7.597081 9.375435 8.051701 8.507335 8.581682 9.541311 8.806125 4.852365 2.562453 3.107499 2.531571 3.090356 0.000000 5.626948 4.624258 10.745063 8.410353 5.886983 5.627804 4.242136 2.788471 5.149234 4.665379 2.177107 1.108852 7.266593 6.282968 2.181315 8.302342 6.706941 7.765555 6.877647 9.623978 7.650981 9.173133 7.780036 10.025890 8.151288 4.873172 3.137949 2.566568 3.090478 2.521139 1.776107 0.000000 6.292119 5.447881 10.576759 6.919847 6.048250 5.808932 5.342548 4.277301 5.771941 5.379504 2.840923 2.198423 7.223200 5.964986 1.106244 8.256852 5.877054 7.577502 6.648778 9.453911 6.505979 8.883509 7.180113 9.748654 7.134878 6.298102 4.811382 4.474805 3.157160 2.619035 3.108516 2.547588 0.000000 5.570025 6.198505 10.455246 7.239123 5.860735 6.056669 5.342260 4.271009 5.397139 5.780168 2.842939 2.198468 6.895302 6.423456 1.106387 8.119704 6.174127 6.928573 7.397139 9.202123 6.978305 8.192736 8.049080 9.249386 7.881495 6.283459 4.456079 4.808168 2.611183 3.175507 2.546811 3.108069 1.786638 0.000000 6.789291 6.640980 11.866703 8.549362 7.123072 7.091015 6.105760 4.758613 6.537294 6.510645 3.536278 2.201918 8.310969 7.480590 1.105331 9.476793 7.437039 8.495179 8.239152 10.658590 8.178219 9.814625 8.883817 10.825064 8.875733 6.921491 4.925218 4.923410 3.812007 3.817248 2.528714 2.526949 1.786515 1.786628 0.000000 4.722291 4.528049 2.732125 5.173598 2.709969 2.601681 4.473350 5.915721 3.911322 3.769347 6.258749 7.800982 2.184621 2.696622 8.481188 1.095260 3.275202 3.455431 3.233574 2.185411 4.151631 3.918284 4.134349 3.454748 4.534849 4.738719 6.531342 6.439153 6.025566 5.911750 8.287931 8.203977 8.268873 8.355384 9.571740 0.000000 4.496262 4.685942 5.182029 2.732580 2.604713 2.710469 4.468246 5.177178 3.754442 3.894133 4.585613 5.907677 2.709084 2.184490 5.995735 3.282254 1.095456 3.253771 3.455211 4.162881 2.186012 4.154596 3.918659 4.551739 3.455173 5.397363 5.876517 5.914777 4.056332 4.093919 6.546100 6.559905 5.659271 5.646175 7.084829 3.553621 0.000000 2.489809 6.148121 5.322260 5.933444 2.678024 4.078064 4.394284 5.165560 2.886216 4.919110 5.085394 6.335815 2.179016 4.742089 6.782833 3.450609 4.414951 1.091048 6.113016 3.919669 5.609141 2.186532 7.010522 3.452312 6.814633 4.959453 5.210204 6.212254 4.187593 5.370198 6.392347 7.215185 7.027830 6.177357 7.775953 4.353383 3.508533 0.000000 6.157591 2.525277 5.911062 5.322314 4.074589 2.677071 4.401841 5.373884 4.924136 2.900359 5.586948 6.881852 4.734211 2.179043 7.525047 4.398459 3.450692 6.108523 1.091228 5.591205 3.919705 7.001919 2.186307 6.800778 3.452090 4.790627 6.370222 5.351925 5.922552 4.800836 7.685371 6.860544 7.002663 7.819273 8.504948 3.486493 4.353378 6.624925 0.000000 4.738371 8.166916 4.563738 6.614387 4.624278 5.882083 6.646086 7.605462 5.148219 6.970846 7.567209 8.827875 3.425732 6.239804 9.170240 3.918045 5.717578 2.169137 7.465984 3.422837 6.578683 1.094939 8.135483 2.167443 7.757232 7.051233 7.640896 8.615551 6.667058 7.750832 8.881027 9.712645 9.349271 8.479389 10.157178 5.013161 4.909598 2.510642 8.052505 0.000000 8.164938 4.741156 6.591520 4.564204 5.879894 4.623550 6.650673 7.447281 6.970387 5.150718 7.259711 8.412882 6.235653 3.425459 8.663817 5.703080 3.918233 7.467189 2.169237 6.562904 3.423062 8.132719 1.094945 7.747576 2.167575 7.201103 8.497746 7.452075 7.501285 6.281537 9.359331 8.411452 7.896102 8.906961 9.605025 4.887773 5.013539 8.059424 2.510385 9.138981 0.000000 6.238541 8.526678 2.594600 6.603053 5.361723 6.228873 7.565273 8.824164 6.271084 7.483721 8.933581 10.362462 3.922775 6.292957 10.779688 3.442130 5.905940 3.461052 7.176674 2.168470 6.477067 2.193802 7.656181 1.093358 7.346140 7.846423 9.060922 9.684587 8.213315 8.881562 10.585251 11.104902 10.768255 10.231126 11.840912 4.345032 5.490533 4.368970 7.716671 2.525525 8.496959 0.000000 8.508956 6.215271 6.588788 2.595184 6.228477 5.361495 7.566271 8.254199 7.476398 6.263219 7.668376 8.765010 6.294266 3.922273 8.633959 5.897204 3.442207 7.185786 3.460744 6.469497 2.168535 7.663291 2.193683 7.346388 1.093367 8.347406 9.243219 8.521345 7.612812 6.704444 9.713134 9.010898 7.815891 8.623162 9.583293 5.473392 4.345637 7.731866 4.368619 8.508038 2.525451 7.972712 0.000000 6.700688 6.775375 0.989422 6.001003 4.926190 4.949672 6.806339 8.270412 6.109574 6.123569 8.584711 10.124464 3.935893 4.717144 10.714504 2.531792 4.925000 4.709269 4.932913 1.989453 5.302076 4.415133 5.331997 3.244069 5.508296 6.965329 8.827165 8.800983 8.260531 8.218371 10.597261 10.561667 10.461848 10.500833 11.815829 2.374660 5.204822 5.785438 5.220414 5.372404 5.866508 3.567825 6.139366 0.000000 6.738086 6.659585 6.002280 0.989423 4.950855 4.925990 6.802238 7.365565 6.107622 6.092260 6.510551 7.593544 4.724889 3.934784 7.259133 4.925427 2.530960 4.951398 4.708277 5.307498 1.988966 5.352178 4.414844 5.522782 3.243889 7.752976 8.085526 8.046459 5.958562 5.888934 8.313675 8.250821 6.726738 6.807059 8.250676 5.197231 2.374470 5.244178 5.784651 5.891616 5.372248 6.155318 3.568117 6.083058 0.000000 C19H20N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:15,12,11,22,23,18,19,24,25,8,16,17,13,14,20,21,7,9,10,5,6,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,24.1,25.1/rA:45O1O1OONNCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1s5s7;s2s6s7;s8;s11;s5;s6;s12;s13;s14;s13;s14;s3s16;s4s17;s18;s19;s20s22;s21s23;s7;s8;s8;s11;s11;s12;s12;s15;s15;s15;s16;s17;s18;s19;s22;s23;s24;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2626857 0.1652310 0.1305862 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= 18145 NPrTT= 93250 LenC2= 15665 LenP2D= 48729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1144.32949121186 -1143.25659296634 1.072898245520 -1144.40386061877 -1.147267652428 -1144.92953820086 -0.525677582093 -1144.94086823625 -0.011330035383 -1144.94678140371 -0.005913167463 -1144.94732997327 -0.000548569558 -1144.94745390464 -0.000123931371 -1144.94748234260 -0.000028437958 -1144.94748610342 -0.000003760820 -1144.94762585515 -0.000139751730 -1144.94762598707 -0.000000131928 -1144.94762627654 -0.000000289469 -1144.94762641339 -0.000000136851 -1144.94762646496 -0.000000051563 -1144.94762646848 -0.000000003522 -1144.94762646878 -0.000000000299 -1144.94762646878 -0.000000000007 -1144.94762646884 -0.000000000057 -1144.94762647 19 1.139425465268e+03 -7.034403532962e+03 2.567652559619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826530. IVT= 275480 IEndB= 275480 NGot= 2818572288 MDV= 1928066699 LenX= 1928066699 LenY= 1927982158 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.69D+02 1.14D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.50D+02 3.57D+00. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.27D-01 5.58D-02. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.73D-04 1.13D-03. 92 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.69D-08 1.99D-05. 11 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 8.47D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.46D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.442 16.337 235.653 21.318 -24.146 203.301 446.288 54.140 441.435 58.731 -84.604 422.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4267.900S 2017-08-28T02:41:20.000+02:00 -18.80391 -18.80352 -18.76545 -18.76535 -14.09782 -14.09767 -10.02760 -10.02755 -9.98389 -9.98344 -9.97395 -9.97390 -9.94325 -9.92569 -9.92520 -9.92221 -9.92173 -9.91569 -9.91498 -9.91498 -9.91440 -9.91346 -9.89692 -9.89420 -9.88279 -1.00653 -0.98240 -0.98199 -0.97228 -0.94586 -0.83134 -0.80009 -0.77161 -0.76119 -0.72140 -0.69550 -0.69178 -0.68962 -0.67917 -0.65109 -0.60699 -0.59514 -0.58925 -0.57617 -0.56008 -0.54782 -0.52485 -0.52296 -0.51481 -0.50044 -0.48037 -0.45848 -0.45681 -0.45452 -0.45349 -0.42749 -0.42163 -0.41862 -0.40592 -0.40196 -0.39796 -0.38952 -0.38108 -0.37922 -0.37860 -0.36973 -0.36729 -0.36135 -0.35576 -0.35237 -0.34851 -0.33615 -0.33568 -0.33047 -0.31995 -0.31710 -0.31200 -0.31118 -0.30920 -0.29400 -0.29115 -0.28504 -0.28292 -0.26518 -0.24309 -0.23207 -0.22137 -0.21957 -0.21011 -0.19509 -0.07752 -0.06334 -0.05242 -0.04591 -0.03462 -0.02335 0.02112 0.02283 0.03353 0.06950 0.07213 0.07535 0.08477 0.08828 0.09340 0.09664 0.10866 0.11931 0.12366 0.12498 0.13127 0.13506 0.13598 0.14010 0.14838 0.14954 0.15525 0.15921 0.16274 0.16542 0.16950 0.17539 0.17815 0.18383 0.19173 0.19955 0.20254 0.20556 0.20957 0.21090 0.21359 0.22395 0.22679 0.22980 0.23914 0.24959 0.25168 0.25820 0.26322 0.27262 0.27425 0.27946 0.28212 0.29035 0.29425 0.29740 0.30012 0.31118 0.32181 0.32619 0.33037 0.33271 0.33768 0.34603 0.34788 0.35315 0.35534 0.36064 0.36304 0.36907 0.37049 0.37096 0.37388 0.38311 0.38461 0.39221 0.39900 0.40149 0.40316 0.40971 0.41389 0.42457 0.42722 0.42906 0.43467 0.44238 0.44768 0.45453 0.46885 0.47379 0.47507 0.48046 0.49244 0.50265 0.50716 0.51161 0.51506 0.52680 0.53216 0.57836 0.58182 0.58482 0.59526 0.60346 0.61078 0.61650 0.62428 0.63391 0.64915 0.65386 0.67553 0.67629 0.68281 0.68823 0.69138 0.71185 0.71724 0.72228 0.72498 0.73342 0.76038 0.78986 0.79982 0.81745 0.83259 0.84917 0.85469 0.86617 0.87914 0.89526 0.89752 0.91979 0.93035 0.93900 0.94682 0.95558 0.95865 0.96754 0.97066 0.97271 0.98863 0.99396 0.99849 1.02321 1.02970 1.04075 1.04410 1.05382 1.07900 1.08369 1.09961 1.10339 1.11242 1.13710 1.14613 1.14889 1.16655 1.18453 1.18799 1.23448 1.24863 1.26285 1.27443 1.30721 1.35826 1.38303 1.44245 1.45214 1.45306 1.51609 1.53818 1.68513 1.70236 1.71632 1.73044 22.26041 22.30974 22.41499 22.47565 22.52770 22.53063 22.54045 22.54618 22.56382 22.61147 22.63330 22.63657 22.63889 22.66345 22.66400 22.66895 22.68875 22.75922 22.76048 31.50384 31.51396 41.50659 41.50941 41.53727 41.55933 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 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 H H H H H H H H H H H H H H H H H H H H -0.204189 -0.203003 -0.432909 -0.432607 -0.253952 -0.249640 -0.339732 -0.390401 0.116746 0.119656 -0.355717 -0.350079 0.525041 0.526562 -0.697125 -0.536705 -0.530861 -0.427129 -0.426556 0.332391 0.330495 -0.174638 -0.173425 -0.380434 -0.380087 0.289585 0.227885 0.230709 0.202259 0.212547 0.196717 0.199576 0.213637 0.209543 0.218716 0.262248 0.261275 0.283172 0.281462 0.232886 0.233027 0.257649 0.257735 0.358792 0.358876 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 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 -0.204189 -0.203003 -0.074116 -0.073731 -0.253952 -0.249640 -0.050148 0.068193 0.116746 0.119656 0.059089 0.046215 0.525041 0.526562 -0.055229 -0.274457 -0.269586 -0.143957 -0.145094 0.332391 0.330495 0.058248 0.059602 -0.122785 -0.122352 0.00000 1.69191950e-01 1.89592908e-01 2.08332550e-01 2.62442172e+02 1.63372216e+01 2.35653295e+02 2.13184985e+01 -2.41456967e+01 2.03300902e+02 0.0005 0.0006 0.0007 4.3877 5.1802 7.0254 22.2727 23.8757 37.6991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0133 23.6468 37.6698 40.5823 52.0642 57.0808 66.8766 73.1428 109.1819 114.5879 124.4052 186.5008 201.0892 205.5522 219.7437 226.6428 232.4947 248.1175 253.1014 288.0474 302.8020 344.4248 354.4714 364.1314 369.3341 378.6050 415.5471 429.6006 443.4349 447.0216 460.3220 484.5241 516.9271 517.2426 567.8196 568.1678 589.6313 610.1122 635.6412 655.6933 675.1528 680.8332 695.4291 733.4454 753.1285 779.8285 785.7265 786.7928 803.6349 821.1356 843.1206 847.7186 882.3534 884.8795 896.6398 904.7123 926.3817 929.0597 971.1347 971.6037 982.9511 983.7684 987.0596 1002.5062 1056.1265 1065.2571 1079.9710 1087.4323 1100.6378 1109.8592 1115.2005 1135.1109 1145.7104 1156.6366 1173.4708 1174.1629 1188.7499 1203.2162 1205.6190 1232.3933 1236.4198 1239.6521 1281.8922 1290.7148 1295.0329 1302.9135 1309.8466 1318.7570 1330.0043 1339.5993 1363.0627 1390.8435 1395.0883 1398.0654 1443.7455 1450.4676 1453.5198 1465.8581 1474.7255 1477.8513 1486.1073 1489.6468 1493.8851 1602.6174 1607.1312 1613.3282 1613.9194 1639.8031 1669.2609 2960.5628 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