Gaussian 09 GINC-KIMIK2070 CBGUSER 000101968 EM64L-G09RevD.01 27-Jul-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 358.2639999999997 0 1 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27819.inp" -scrdir="/scratch/" chk=000101968.chk nprocshared=4 mem=3GB #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 000101968 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 22 22 23 25 25 25 26 26 26 2 3 7 11 21 45 21 24 10 30 15 25 26 24 46 47 13 21 27 12 17 14 18 16 28 29 15 19 22 24 31 32 20 33 23 34 20 35 36 23 37 38 39 40 41 42 43 44 1.4504 1.4503 1.6989 1.7676 1.3589 0.981 1.2242 1.2288 1.4812 1.0264 1.4166 1.4462 1.4463 1.3759 1.0149 1.0146 1.5333 1.5107 1.0959 1.3989 1.3906 1.4153 1.4044 1.5332 1.0966 1.0983 1.4045 1.4044 1.3951 1.514 1.0959 1.0963 1.3917 1.0853 1.3952 1.0821 1.3951 1.0871 1.0862 1.3917 1.0872 1.0862 1.0951 1.0955 1.0952 1.0956 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 7 21 1 1 10 15 15 25 24 24 46 7 7 7 13 13 21 1 1 12 11 11 14 10 10 10 16 16 28 12 12 15 8 8 14 13 13 13 24 24 31 11 11 20 12 12 23 14 14 20 17 17 19 4 4 5 15 15 23 18 18 22 6 6 9 8 8 8 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 3 7 11 7 11 11 45 10 30 30 25 26 26 46 47 47 13 21 27 21 27 27 12 17 17 14 18 18 16 28 29 28 29 29 15 19 19 14 22 22 24 31 32 31 32 32 20 33 33 23 34 34 20 35 35 19 36 36 5 10 10 23 37 37 22 38 38 9 16 16 39 40 41 40 41 41 42 43 44 43 44 44 120.2076 109.4064 107.9653 108.8414 106.9552 101.8908 111.8575 119.89 120.7433 118.1067 120.212 120.2019 119.583 122.2223 121.0077 116.7698 110.0875 107.9667 109.4736 114.1507 109.0163 106.0063 122.4656 116.1338 121.4005 118.9218 121.7984 119.2799 115.9197 109.6424 108.2153 108.7425 108.1125 105.7188 119.2677 119.2823 121.45 121.5719 117.7392 120.6889 114.0246 110.0052 110.0701 107.5756 107.3054 107.6214 119.6784 122.6035 117.7177 120.6735 124.0915 115.1802 120.6718 121.8618 117.4663 120.0453 120.0222 119.9325 122.6173 112.094 125.2812 120.0388 120.7276 119.2334 120.0512 119.9999 119.946 123.9025 122.2753 113.8151 110.2433 111.2217 111.7665 108.2945 107.9527 107.2136 110.8534 111.7726 110.7337 107.1758 108.317 107.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 7 7 45 45 1 1 1 30 30 30 25 25 26 26 15 15 15 26 26 26 15 15 15 25 25 25 46 46 47 47 7 7 7 21 21 21 27 27 27 7 7 13 13 27 27 1 1 17 17 1 1 12 12 11 11 18 18 11 11 14 14 10 10 10 28 28 28 29 29 29 12 12 19 19 12 12 15 15 8 8 14 14 13 13 31 31 32 32 11 11 33 33 12 12 34 34 14 14 35 35 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 21 21 10 10 10 10 10 10 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 24 24 20 20 20 20 23 23 23 23 20 20 20 20 23 23 23 23 10 30 10 30 10 30 12 17 12 17 12 17 5 10 13 21 27 13 21 27 14 22 14 22 39 40 41 39 40 41 42 43 44 42 43 44 6 16 6 16 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 14 18 14 18 20 33 20 33 15 19 15 19 23 34 23 34 24 31 32 24 31 32 24 31 32 8 22 8 22 20 35 20 35 23 37 23 37 6 9 6 9 6 9 19 36 19 36 22 38 22 38 17 36 17 36 18 38 18 38 -54.1121 138.9507 172.7424 5.8052 59.9904 -106.9469 -174.8222 5.1697 -44.1437 135.8482 70.0124 -109.9956 -0.278 -179.3306 -119.2144 115.5767 0.6074 48.0633 -77.1456 167.8851 -90.0123 89.9948 89.3483 -90.6447 -75.7272 44.4125 164.2066 104.9084 -134.952 -15.1578 48.6321 168.1326 -71.6189 -132.0033 -12.5029 107.7456 -179.582 -0.5353 0.5725 179.6192 -66.4133 57.1453 171.9978 55.1825 178.7411 -66.4064 173.4879 -62.9535 51.899 -175.9027 5.0749 61.339 -117.6834 -58.6689 122.3087 179.9827 0.006 -0.0088 -179.9856 -179.9763 0.2773 0.0157 -179.7307 -179.9791 0.0009 -0.0018 179.9782 179.9798 -2.8449 0.0032 177.1784 -175.3795 63.682 -54.7431 60.5939 -60.3445 -178.7697 -53.7358 -174.6742 66.9006 -179.9923 0.0005 0.0282 -179.9791 0.0 -179.8473 179.9795 0.1322 179.9925 0.1444 -0.0005 -179.8486 -0.9363 179.9995 121.3454 -57.7188 -123.1048 57.831 -0.0147 -179.9711 179.7441 -0.2124 -0.0032 179.3673 -177.4185 1.9521 0.0069 179.9634 179.8607 -0.1828 0.0019 -179.369 179.8522 0.4813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103893 LenC2= 17472 LenP2D= 53457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.63D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00085 0.00299 0.00365 0.00420 0.00497 0.00668 0.00819 0.00913 0.01348 0.01634 0.01751 0.01970 0.02003 0.02006 0.02024 0.02039 0.02070 0.02084 0.02123 0.02125 0.02169 0.02170 0.02184 0.02194 0.02209 0.02231 0.02245 0.02312 0.03039 0.03554 0.03671 0.03830 0.04147 0.04611 0.04826 0.05190 0.05432 0.06796 0.07255 0.07496 0.07544 0.07817 0.08260 0.09217 0.09934 0.10380 0.10706 0.12165 0.12824 0.13233 0.15128 0.15658 0.15663 0.15880 0.15983 0.15992 0.15997 0.15999 0.16002 0.16006 0.16023 0.16101 0.16204 0.16491 0.17206 0.17737 0.18208 0.18998 0.20572 0.21347 0.21774 0.22006 0.22079 0.22228 0.22707 0.23278 0.23616 0.24530 0.24761 0.24891 0.24996 0.25209 0.25400 0.25472 0.26573 0.26979 0.28786 0.29163 0.29301 0.30835 0.31683 0.32221 0.33786 0.33942 0.34032 0.34061 0.34110 0.34133 0.34195 0.34221 0.34296 0.34511 0.34535 0.34968 0.35241 0.35248 0.35264 0.35359 0.35746 0.35917 0.38200 0.39159 0.40990 0.42142 0.42505 0.43116 0.43601 0.44571 0.45154 0.45201 0.45662 0.45825 0.46196 0.46621 0.46950 0.47423 0.48451 0.49850 0.51102 0.51355 0.57977 0.90731 0.92123 0.95502 RFO step: Lambda=-1.43382039D-08. 1 2 0.00121832 0.00000042 0.00000024 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.09506 3.07422 3.56752 3.58492 2.63064 1.88138 2.36673 2.39308 2.80855 1.97292 2.68362 2.80070 2.77989 2.62261 1.92450 1.92723 2.93426 2.89010 2.10750 2.70753 2.62634 2.75368 2.70618 2.90704 2.08618 2.08618 2.75193 2.70576 2.66180 2.89951 2.09582 2.09431 2.69328 2.06863 2.63815 2.06393 2.63955 2.06653 2.06759 2.68908 2.06716 2.07050 2.10330 2.07787 2.09080 2.10740 2.08798 2.08353 2.10850 1.88769 1.85836 1.82776 1.96232 1.79243 1.91394 1.96674 1.81005 1.94602 2.08229 2.06495 1.96799 2.13165 2.06844 2.08275 1.94064 1.89672 1.91312 1.96702 1.88869 1.85533 2.11205 1.98926 2.18178 2.01780 2.17266 2.09213 1.96166 1.89346 1.90088 1.89421 1.93687 1.87425 2.07935 2.08016 2.12228 2.08932 2.12272 2.07048 1.94954 1.88654 1.94264 1.89039 1.91962 1.87241 2.06066 2.09629 2.12605 2.08274 2.09609 2.10427 2.12780 2.06533 2.08908 2.09383 2.08521 2.10394 2.14069 1.94848 2.19401 2.11224 2.09402 2.07566 2.12276 2.08571 2.07373 2.12115 2.15390 2.00797 1.93485 1.93447 1.93068 1.87886 1.88715 1.89618 1.97781 1.89815 1.92289 1.87804 1.89656 1.88794 -0.22523 1.88170 -2.49507 -0.38813 1.73520 -2.44105 -3.06076 0.09463 -0.71468 2.44071 1.24038 -1.88742 -0.02930 3.11009 -1.95302 2.15535 0.13451 2.30299 0.12817 -1.89267 -1.03753 2.14387 2.73701 -0.36478 -1.64628 0.43914 2.54357 0.89522 2.98064 -1.19812 1.35086 -2.84462 -0.77815 -1.19712 0.89058 2.95706 3.14066 -0.01980 -0.02923 3.09349 -0.99917 1.09546 3.13035 1.13546 -3.05309 -1.01820 -3.10118 -1.00655 1.02834 3.11258 -0.03130 0.95342 -2.19046 -1.11275 2.02655 3.11956 -0.05927 -0.03743 3.06693 3.09307 -0.02803 -0.03408 3.12800 -3.10442 0.09311 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-0.00041 -0.00037 -0.00051 -0.00048 -0.00061 0.00020 0.00018 -0.00001 -0.00003 -0.00022 -0.00025 -0.00003 -0.00006 0.00002 0.00005 0.00004 0.00007 -0.00002 0.00006 -0.00005 0.00003 0.00042 0.00038 0.00043 0.00034 0.00031 0.00035 0.00043 0.00040 0.00044 -0.00002 0.00001 -0.00005 -0.00002 -0.00005 -0.00008 -0.00003 -0.00005 -0.00002 -0.00008 -0.00005 -0.00011 -0.00016 -0.00023 -0.00009 -0.00017 -0.00013 -0.00021 0.00003 0.00006 0.00006 0.00009 0.00001 0.00001 -0.00008 -0.00007 0.00001 -0.00002 0.00004 0.00001 0.00004 0.00004 0.00010 0.00010 3.09513 3.07427 3.56747 3.58496 2.63064 1.88138 2.36673 2.39306 2.80867 1.97295 2.68357 2.80073 2.77991 2.62261 1.92450 1.92723 2.93415 2.89017 2.10751 2.70752 2.62635 2.75371 2.70622 2.90704 2.08618 2.08618 2.75199 2.70573 2.66180 2.89952 2.09581 2.09432 2.69324 2.06863 2.63813 2.06393 2.63957 2.06653 2.06759 2.68908 2.06717 2.07050 2.10330 2.07786 2.09079 2.10738 2.08798 2.08352 2.10847 1.88765 1.85836 1.82786 1.96239 1.79231 1.91395 1.96671 1.81010 1.94593 2.08228 2.06500 1.96795 2.13163 2.06848 2.08275 1.94064 1.89674 1.91294 1.96715 1.88872 1.85534 2.11210 1.98920 2.18179 2.01779 2.17269 2.09211 1.96170 1.89349 1.90090 1.89421 1.93682 1.87420 2.07936 2.08015 2.12228 2.08932 2.12275 2.07045 1.94953 1.88660 1.94261 1.89039 1.91965 1.87236 2.06066 2.09626 2.12607 2.08274 2.09607 2.10429 2.12781 2.06535 2.08905 2.09383 2.08524 2.10392 2.14063 1.94852 2.19403 2.11226 2.09402 2.07563 2.12277 2.08571 2.07371 2.12118 2.15387 2.00798 1.93485 1.93446 1.93063 1.87888 1.88718 1.89619 1.97784 1.89816 1.92286 1.87804 1.89655 1.88794 -0.22451 1.88233 -2.49434 -0.38750 1.73586 -2.44048 -3.06045 0.09513 -0.71435 2.44123 1.24079 -1.88682 -0.02937 3.10988 -1.95287 2.15532 0.13457 2.30315 0.12816 -1.89259 -1.03747 2.14389 2.73707 -0.36475 -1.64585 0.43959 2.54400 0.89567 2.98111 -1.19767 1.35098 -2.84448 -0.77801 -1.19700 0.89073 2.95720 3.14036 -0.02003 -0.02923 3.09357 -0.99920 1.09549 3.13035 1.13556 -3.05294 -1.01809 -3.10100 -1.00631 1.02855 3.11231 -0.03171 0.95305 -2.19097 -1.11323 2.02593 3.11976 -0.05909 -0.03744 3.06690 3.09285 -0.02828 -0.03411 3.12794 -3.10440 0.09316 0.07261 -3.01302 -3.08137 0.07452 0.02148 -3.10582 2.96132 0.88329 -1.16864 0.86705 -1.21098 3.02027 -1.18843 3.01672 0.96479 3.05691 -0.12327 -0.14204 2.96096 -0.08212 3.01192 3.11686 -0.07228 -3.09854 -0.01168 0.08241 -3.11391 -0.38608 2.77470 1.68969 -1.43271 -2.55225 0.60853 0.04961 -3.07063 -3.11282 0.05013 -0.06575 3.12429 3.06148 -0.03167 0.00811 3.12812 -3.08530 0.03471 0.01299 3.10645 -3.07444 0.01903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.005480 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.242022e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 22 22 23 25 25 25 26 26 26 2 3 7 11 21 45 21 24 10 30 15 25 26 24 46 47 13 21 27 12 17 14 18 16 28 29 15 19 22 24 31 32 20 33 23 34 20 35 36 23 37 38 39 40 41 42 43 44 1.6378 1.6268 1.8878 1.8971 1.3921 0.9956 1.2524 1.2664 1.4862 1.044 1.4201 1.4821 1.4711 1.3878 1.0184 1.0198 1.5527 1.5294 1.1152 1.4328 1.3898 1.4572 1.432 1.5383 1.104 1.104 1.4563 1.4318 1.4086 1.5344 1.1091 1.1083 1.4252 1.0947 1.396 1.0922 1.3968 1.0936 1.0941 1.423 1.0939 1.0957 1.113 1.0996 1.1064 1.1152 1.1049 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 7 21 1 1 10 15 15 25 24 24 46 7 7 7 13 13 21 1 1 12 11 11 14 10 10 10 16 16 28 12 12 15 8 8 14 13 13 13 24 24 31 11 11 20 12 12 23 14 14 20 17 17 19 4 4 5 15 15 23 18 18 22 6 6 9 8 8 8 39 39 40 8 8 8 42 42 43 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 3 7 11 7 11 11 45 10 30 30 25 26 26 46 47 47 13 21 27 21 27 27 12 17 17 14 18 18 16 28 29 28 29 29 15 19 19 14 22 22 24 31 32 31 32 32 20 33 33 23 34 34 20 35 35 19 36 36 5 10 10 23 37 37 22 38 38 9 16 16 39 40 41 40 41 41 42 43 44 43 44 44 120.8082 108.1569 106.4759 104.7231 112.4327 102.6985 109.6606 112.6858 103.7082 111.4986 119.3062 118.3131 112.7576 122.1346 118.5132 119.3326 111.1907 108.6742 109.6137 112.7019 108.214 106.3028 121.0117 113.9761 125.007 115.6117 124.4842 119.8701 112.3947 108.4872 108.9125 108.5303 110.9742 107.3866 119.1378 119.1841 121.5979 119.7095 121.6228 118.6295 111.7005 108.0908 111.3049 108.3111 109.986 107.2812 118.067 120.1086 121.8137 119.3321 120.097 120.5659 121.9138 118.335 119.6955 119.9678 119.4739 120.547 122.6527 111.6397 125.7075 121.0223 119.9783 118.9268 121.6251 119.5022 118.8158 121.5329 123.4096 115.0481 110.859 110.8369 110.6198 107.6505 108.1255 108.6431 113.3204 108.7562 110.1734 107.6038 108.6652 108.1709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 7 7 45 45 1 1 1 30 30 30 25 25 26 26 15 15 15 26 26 26 15 15 15 25 25 25 46 46 47 47 7 7 7 21 21 21 27 27 27 7 7 13 13 27 27 1 1 17 17 1 1 12 12 11 11 18 18 11 11 14 14 10 10 10 28 28 28 29 29 29 12 12 19 19 12 12 15 15 8 8 14 14 13 13 31 31 32 32 11 11 33 33 12 12 34 34 14 14 35 35 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 21 21 10 10 10 10 10 10 15 15 15 15 25 25 25 25 25 25 26 26 26 26 26 26 24 24 24 24 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 22 22 22 22 24 24 24 24 24 24 20 20 20 20 23 23 23 23 20 20 20 20 23 23 23 10 30 10 30 10 30 12 17 12 17 12 17 5 10 13 21 27 13 21 27 14 22 14 22 39 40 41 39 40 41 42 43 44 42 43 44 6 16 6 16 16 28 29 16 28 29 16 28 29 4 5 4 5 4 5 14 18 14 18 20 33 20 33 15 19 15 19 23 34 23 34 24 31 32 24 31 32 24 31 32 8 22 8 22 20 35 20 35 23 37 23 37 6 9 6 9 6 9 19 36 19 36 22 38 22 38 17 36 17 36 18 38 18 -12.9049 107.8135 -142.9568 -22.2383 99.4198 -139.8617 -175.3689 5.422 -40.9483 139.8425 71.0683 -108.1409 -1.6785 178.1948 -111.8998 123.4922 7.7066 131.9514 7.3434 -108.4422 -59.4458 122.8348 156.8189 -20.9005 -94.3251 25.1607 145.7356 51.2923 170.7782 -68.647 77.3985 -162.9848 -44.5846 -68.5901 51.0267 169.4268 179.9464 -1.1347 -1.6748 177.244 -57.2484 62.7652 179.3558 65.0572 -174.9292 -58.3386 -177.6848 -57.6712 58.9194 178.3377 -1.7936 54.6271 -125.5042 -63.7561 116.1126 178.7375 -3.3958 -2.1446 175.722 177.2198 -1.606 -1.9527 179.2215 -177.8701 5.3347 4.1578 -172.6374 -176.5482 4.2662 1.2333 -177.9523 169.6473 50.5871 -66.9828 49.6588 -69.4014 173.0287 -68.117 172.8228 55.2529 175.1495 -7.063 -8.1356 169.652 -4.7021 172.5751 178.5845 -4.1384 -177.5323 -0.6645 4.7245 -178.4077 -22.1119 158.992 96.8176 -82.0785 -146.2258 34.8782 2.8406 -175.938 -178.3547 2.8667 -3.7676 179.0081 175.4141 -1.8102 0.4641 179.2294 -176.7769 1.9883 0.7417 177.9845 -176.1584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2639999999997 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450429 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7.131541 5.867737 3.704087 2.432957 5.340827 1.404469 0.000000 4.685380 5.544154 5.370195 3.585250 3.694378 2.405980 3.107611 7.114975 2.422297 2.599363 4.857526 4.803320 1.533191 5.580049 6.044208 0.000000 2.687684 2.833029 3.718285 5.524793 5.696321 6.428924 3.632598 5.107570 7.812151 3.708154 1.390598 2.432607 4.283604 2.808332 4.212729 5.652323 0.000000 3.102050 4.489362 2.910633 6.564069 5.990099 5.357259 3.326649 4.204702 6.024446 4.199082 2.449391 1.404401 4.079450 2.433050 2.788814 4.543279 3.723723 0.000000 4.544278 5.132595 5.190060 7.093987 7.517340 6.225060 5.187880 2.878941 7.937552 5.199192 2.778736 2.433073 5.068962 1.404394 2.450122 6.281769 2.414004 3.712291 0.000000 3.998430 4.218542 4.892312 6.410818 6.883711 6.593534 4.799108 4.274013 8.264450 4.704710 2.405619 2.808537 4.927541 2.432621 3.723825 6.315142 1.391692 4.212867 1.395124 0.000000 3.723880 3.738626 4.814530 1.358883 1.224242 5.067789 2.419987 8.517891 5.338837 1.510663 4.563428 5.356435 2.555060 6.367788 7.373270 3.097088 4.953051 5.567803 6.643228 6.016114 0.000000 5.381883 6.662405 5.243777 8.294971 8.115490 5.660086 5.540820 2.406853 6.647189 6.068773 4.207344 2.808647 5.468394 2.432867 1.395093 5.836913 5.060485 2.414230 3.723920 4.865432 7.517823 0.000000 4.494481 5.883592 4.169836 7.630966 7.136091 5.467620 4.567828 3.689694 6.075843 5.333515 3.721320 2.432756 4.896199 2.808592 2.413947 5.112585 4.865305 1.395246 4.212915 5.060522 6.697533 1.391747 0.000000 5.973711 6.903178 6.601281 4.690603 5.140361 1.228779 4.509984 7.032342 1.375934 3.945436 5.832384 5.501383 2.555931 5.984955 6.161891 1.513958 6.568804 5.198579 6.704741 6.972308 4.482273 5.894550 5.411437 0.000000 7.297381 8.202414 7.367972 10.235664 10.465281 7.856689 7.893163 1.446190 9.401002 8.173368 5.675372 4.615106 7.684986 3.359618 2.481975 8.463307 5.787412 5.088144 3.547454 4.863067 9.682785 3.300161 4.553717 8.448864 0.000000 7.292776 8.233891 7.686192 9.049852 9.661988 5.926903 7.378332 1.446348 7.719501 7.280490 5.669464 4.611378 6.410052 3.354433 2.481987 7.093932 5.778721 5.088248 3.537864 4.852753 8.729031 3.305443 4.557590 6.750942 2.499732 0.000000 2.728826 2.791724 4.114558 2.591599 3.095779 4.866822 2.115887 6.813514 5.893732 1.095865 2.863312 3.787263 2.155643 4.601399 5.764637 3.517119 2.964523 4.446708 4.651307 3.937654 2.096664 6.207743 5.640865 4.704508 7.896981 7.084271 0.000000 3.671161 4.567544 4.567324 3.972029 4.405726 2.773617 2.693288 5.287836 4.075450 2.164196 3.143344 3.032481 1.096576 3.594399 4.257138 2.152576 3.772746 3.284209 4.149879 4.230446 3.487600 4.437287 4.003412 2.799995 6.599250 5.355978 2.503955 0.000000 4.622335 5.107420 5.749730 2.731256 3.960231 2.684481 3.403966 6.706747 4.029830 2.147045 4.376311 4.619915 1.098252 5.099408 5.838938 2.145643 4.643688 4.991013 5.322655 5.113533 2.839099 6.131384 5.745472 2.738468 8.038315 6.535340 2.411847 1.749621 0.000000 2.392174 3.433601 2.738552 4.127642 2.904245 4.925851 1.026361 7.066033 4.873494 2.163244 3.369896 3.667267 2.712428 4.963178 5.715393 2.817469 4.485228 3.260063 5.774505 5.578165 2.865993 5.456296 4.332756 4.191304 8.135396 7.591269 3.024091 2.938824 3.758541 0.000000 4.361213 5.403097 4.768316 4.282308 3.811550 3.091158 2.837105 7.008888 2.652077 2.889748 4.688401 4.513939 2.168246 5.441989 5.825429 1.095899 5.703280 3.966159 6.336634 6.450923 3.482115 5.410330 4.492863 2.120157 8.294142 7.163089 3.887138 2.488014 3.057933 2.226929 0.000000 5.139699 5.806862 5.863829 3.094708 3.174856 3.097392 3.461068 8.182514 2.648818 2.824372 5.575205 5.708704 2.169372 6.558653 7.103486 1.096300 6.300427 5.469463 7.182204 7.067527 2.740449 6.908016 6.121058 2.116926 9.524398 8.146057 3.789471 3.064686 2.524439 3.173218 1.769259 0.000000 2.834913 2.405595 4.002202 5.266273 5.468992 7.023058 3.828245 6.159677 8.346356 3.786775 2.176673 3.428890 4.648964 3.892981 5.297448 6.061259 1.085264 4.622348 3.381690 2.125931 4.776590 6.126963 5.847828 7.100565 6.793318 6.782444 2.887769 4.368215 4.915272 4.788926 6.180168 6.552161 0.000000 2.735293 4.183411 2.279866 6.278512 5.364815 5.546002 2.803371 5.281987 5.839959 3.946674 2.764082 2.201608 4.029931 3.441533 3.867520 4.291510 4.148611 1.082142 4.627025 4.908349 5.142680 3.359046 2.098221 5.145966 6.146629 6.128990 4.381001 3.481825 5.058832 2.517568 3.543515 5.089851 4.878356 0.000000 5.629281 6.166817 6.254193 7.915168 8.504475 6.700322 6.232943 2.577124 8.560293 6.145660 3.865039 3.433287 5.883310 2.183093 2.724924 7.075242 3.380963 4.610903 1.087090 2.127710 7.574572 4.113989 4.881476 7.328784 3.058557 3.049178 5.566499 4.940240 6.011958 6.802883 7.191280 7.997593 4.247553 5.589085 0.000000 4.838682 4.794054 5.805702 6.810247 7.493697 7.282118 5.647993 4.912915 9.072379 5.392261 3.391217 3.894732 5.658460 3.414731 4.600848 7.114021 2.151578 5.299052 2.153711 1.086195 6.582304 5.831298 6.119884 7.741693 5.365123 5.353120 4.492826 5.048698 5.677450 6.494664 7.352331 7.803332 2.440013 5.980495 2.438620 0.000000 6.432340 7.735450 6.212039 9.206458 9.037898 6.093879 6.517475 2.629424 6.983252 7.029761 5.294489 3.895745 6.307305 3.421183 2.162905 6.517576 6.123715 3.394366 4.609581 5.838342 8.452769 1.087168 2.144005 6.374808 3.345166 3.352563 7.219039 5.287634 6.934735 6.342967 6.070538 7.596807 7.196521 4.236369 4.821347 6.754656 0.000000 5.080310 6.516880 4.546542 8.117393 7.424674 5.766545 4.999820 4.556514 5.984538 5.871996 4.600574 3.415332 5.402805 3.894799 3.398095 5.324573 5.831736 2.154578 5.299115 6.120156 7.119516 2.150858 1.086243 5.557102 5.351971 5.352962 6.334185 4.626063 6.313740 4.550413 4.549781 6.281369 6.767257 2.399315 5.952377 7.187492 2.464944 0.000000 7.741613 8.750908 7.622325 10.886315 10.952223 8.281730 8.322718 2.094408 9.633423 8.737990 6.238151 5.065854 8.224257 3.980418 2.894009 8.853600 6.534061 5.265389 4.434997 5.747951 10.245768 3.257372 4.501794 8.800078 1.095060 3.122464 8.567099 7.134066 8.669605 8.448872 8.571404 9.931991 7.562627 6.271194 4.084438 6.333859 3.016356 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0.02516 0.14040 0.17661 1.17458 0.81383 0.81017 0.20842 0.93208 0.73930 0.79401 0.12884 0.17759 0.08528 1.17437 0.81391 0.75685 0.53690 0.88417 0.84766 0.89865 0.19239 0.21934 0.08458 1.17437 0.81403 0.75564 0.52658 0.87734 0.83671 0.91267 0.04519 0.15524 0.17167 1.17453 0.81413 0.79384 0.19592 0.78751 0.90326 0.80415 0.10389 0.11880 0.07382 1.17425 0.81435 0.73347 0.69003 0.82301 0.92102 0.95263 0.12359 0.20563 0.21789 1.17424 0.81435 0.73311 0.69317 0.95702 0.85440 0.88600 0.21359 0.15303 0.17228 0.51239 0.17495 0.51307 0.22362 0.51074 0.23534 0.48157 0.17465 0.51586 0.26110 0.51443 0.23165 0.51263 0.18686 0.51778 0.21626 0.51639 0.21461 0.51914 0.23682 0.51751 0.22185 0.52043 0.24409 0.52056 0.25730 0.51858 0.25098 0.51697 0.26730 0.51833 0.24759 0.51657 0.26903 0.52118 0.25735 0.47601 0.13630 0.49571 0.18487 0.49039 0.17385 -0.8561 -6.5087 -1.1738 6.6689 -136.1782 -171.2481 -155.9967 -19.9259 1.9042 -27.9654 18.2961 -16.7738 -1.5223 -19.9259 1.9042 -27.9654 -4.1274 -155.9365 -22.2756 6.9191 -109.7624 -66.7153 -2.8140 -28.4269 18.4387 -39.0712 -7073.9033 -3785.4393 -1484.1038 -249.2824 -272.7297 -454.3573 -357.7277 -42.1320 -162.4902 -1849.2146 -1414.2090 -918.1649 -146.8083 101.5749 -39.7690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2639999999997 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637836 0.000000 1.626807 2.838711 0.000000 5.014004 4.756584 5.972935 0.000000 4.203633 4.544987 4.577964 2.321156 0.000000 5.937200 6.385257 7.239742 5.452192 6.166156 0.000000 1.887848 2.858939 2.787746 3.693545 2.764263 4.813502 0.000000 6.684912 7.744934 7.059286 10.433057 9.850462 6.998134 7.185951 0.000000 6.930938 7.635917 7.923070 5.597359 5.948543 2.316901 5.354392 8.164584 0.000000 2.817280 2.995240 4.007836 2.418072 2.478587 4.359840 1.486222 8.099151 5.024360 0.000000 1.897057 2.836149 2.932688 6.188698 5.677416 5.334274 2.955895 4.930654 6.689248 3.797256 0.000000 2.907298 4.174655 3.403143 7.066855 6.292784 5.484426 3.568765 3.808469 6.602555 4.654404 1.432766 0.000000 3.835996 4.058728 5.172576 2.925806 3.599381 2.864142 2.507635 7.738773 3.770821 1.552744 4.132277 4.812262 0.000000 4.228939 5.269782 4.802897 8.159678 7.601363 5.637050 4.861688 2.487421 6.964690 5.771669 2.445649 1.457187 5.627584 0.000000 5.418729 6.614962 5.722688 9.253043 8.520851 6.328577 5.876865 1.420112 7.374860 6.895336 3.785651 2.512085 6.682121 1.456258 0.000000 4.647595 5.271621 5.711465 3.602079 3.799986 2.469351 2.995323 7.662881 2.466456 2.568574 4.807370 5.070735 1.538337 5.828631 6.602192 0.000000 2.770038 2.944762 4.036698 6.473338 6.424990 5.329785 3.838837 5.173792 7.069446 4.236319 1.389801 2.503806 4.345250 2.865714 4.321822 5.281234 0.000000 3.252647 4.806153 3.186504 7.194041 6.002468 5.964958 3.545756 4.300329 6.590223 4.885048 2.535141 1.432048 5.192256 2.500543 2.881066 5.130804 3.823093 0.000000 4.670944 5.308210 5.555765 8.332121 8.148251 5.542018 5.412636 2.915511 7.258439 6.024614 2.777548 2.491644 5.720670 1.431827 2.521075 6.162068 2.443579 3.796394 0.000000 4.117869 4.355808 5.262640 7.587772 7.651576 5.402300 5.010284 4.309194 7.318408 5.380660 2.413862 2.883841 5.160213 2.472990 3.806387 5.929539 1.425223 4.312885 1.396789 0.000000 3.902547 3.991853 4.710781 1.392073 1.252417 5.286485 2.450185 9.464014 5.406473 1.529375 5.194571 5.970024 2.565735 7.171150 8.208828 3.125522 5.720085 5.952961 7.522866 6.902962 0.000000 5.561757 6.979298 5.563847 9.276865 8.244649 6.668870 5.798514 2.469496 7.285510 6.982076 4.274846 2.845118 6.882658 2.463822 1.408566 6.568930 5.148794 2.461147 3.779515 4.933017 8.126651 0.000000 4.647343 6.198378 4.446688 8.318210 7.058448 6.490868 4.764763 3.772008 6.895368 6.078416 3.783338 2.440988 6.205644 2.842168 2.464752 5.874926 4.941937 1.396048 4.266695 5.126710 7.081935 1.423002 0.000000 5.780014 6.374517 6.927227 4.827439 5.314071 1.266364 4.337342 7.464410 1.387825 3.923679 5.496939 5.590802 2.542879 5.995322 6.623208 1.534355 5.769500 5.787726 6.168933 6.074538 4.584701 6.709230 6.306315 0.000000 7.174607 8.051642 7.519944 11.250681 10.727667 8.043023 7.990328 1.482064 9.423791 8.878920 5.382395 4.475651 8.617211 3.135180 2.504722 8.749294 5.392678 5.162211 3.146769 4.392792 10.300892 3.620478 4.813156 8.610105 0.000000 7.882584 9.045598 8.166762 11.380165 10.724730 7.597504 8.176127 1.471053 8.485974 9.111963 6.210189 4.977651 8.653765 3.788350 2.482409 8.350247 6.549093 5.176086 4.303521 5.698330 10.402917 2.893506 4.309222 8.003651 2.459117 0.000000 2.685550 2.247111 4.033851 2.672997 3.124203 4.911034 2.136676 8.349560 5.908867 1.115240 3.739045 4.865639 2.176536 5.936985 7.199489 3.513333 3.898103 5.324013 5.994696 5.127700 2.130805 7.448894 6.615832 4.706729 8.964292 9.483017 0.000000 3.639068 3.860629 5.110347 3.908017 4.503408 2.550763 2.764463 6.883707 4.058150 2.171828 3.463860 4.165123 1.103958 4.795862 5.917834 2.159778 3.471917 4.801576 4.725474 4.136128 3.499265 6.304476 5.806517 2.688965 7.690627 7.864241 2.470000 0.000000 4.672769 4.566947 6.059712 2.588648 3.966773 3.075799 3.449181 8.635236 4.011460 2.177372 5.028412 5.818774 1.103960 6.558211 7.651665 2.191116 5.025357 6.278544 6.487107 5.793440 2.790785 7.927592 7.297306 2.872922 9.468099 9.556510 2.484836 1.779271 0.000000 2.363917 3.378759 2.654414 3.792914 2.219079 5.620323 1.044026 7.814307 5.813997 2.106215 3.719925 4.178307 3.290180 5.556766 6.446981 3.530540 4.731509 3.831986 6.259431 5.933366 2.411158 6.169553 4.972937 4.971563 8.644227 8.737308 2.779350 3.732046 4.151864 0.000000 4.182870 5.126132 5.040737 4.199579 3.774691 3.024425 2.542630 6.978750 2.902975 2.715284 4.291240 4.327374 2.157792 5.169387 5.830934 1.109059 5.017331 4.176024 5.732226 5.679500 3.371945 5.642848 4.855825 2.157202 8.113971 7.630648 3.731347 2.533658 3.085313 2.988199 0.000000 5.267000 5.833894 6.188752 3.188594 3.383755 3.293473 3.456340 8.677279 2.602045 2.895151 5.712223 5.994779 2.198544 6.847159 7.578544 1.108261 6.246820 5.896246 7.242239 6.985212 2.869866 7.422781 6.617230 2.178278 9.793713 9.310487 3.894825 3.091901 2.524498 3.722285 1.785639 0.000000 2.821841 2.363322 4.215887 6.071550 6.261972 5.636868 3.950080 6.245984 7.428720 4.052239 2.157828 3.481218 4.296769 3.959820 5.415701 5.482509 1.094673 4.692196 3.445261 2.207819 5.466954 6.211967 5.905759 6.072555 6.386420 7.629328 3.444956 3.515195 4.795076 4.831803 5.385852 6.364202 0.000000 2.807316 4.441673 2.415679 6.629376 5.192830 6.247640 2.980432 5.389873 6.673826 4.437205 2.802012 2.193688 5.020995 3.492234 3.971609 4.980299 4.188610 1.092183 4.679982 4.963835 5.310407 3.449839 2.166233 5.891946 6.208671 6.240698 4.919329 4.839321 6.102917 3.014874 4.007179 5.591942 4.872665 0.000000 5.761368 6.351168 6.631098 9.232134 9.141011 5.917867 6.427749 2.557530 7.681468 6.978532 3.869145 3.472269 6.520761 2.175393 2.729196 6.878765 3.434201 4.662705 1.093561 2.158771 8.481639 4.112035 4.889432 6.671626 2.618136 3.849538 6.961955 5.487849 7.227270 7.286470 6.491779 7.977798 4.352892 5.622306 0.000000 4.948894 4.886039 6.181574 8.019426 8.348360 5.713496 5.823775 4.952735 7.809738 5.978019 3.404815 3.977048 5.644936 3.463859 4.687905 6.525580 2.182398 5.404679 2.168312 1.094121 7.493181 5.904188 6.191118 6.542479 4.854564 6.306562 5.600481 4.582715 6.107439 6.787020 6.426988 7.578550 2.541159 6.039779 2.494839 0.000000 6.615199 8.059533 6.514586 10.210925 9.111338 7.395539 6.773760 2.712438 7.832485 7.967150 5.368516 3.938201 7.818959 3.462803 2.172666 7.369869 6.220824 3.435907 4.679355 5.916234 9.053910 1.093895 2.174255 7.409547 3.864804 2.566561 8.487298 7.270533 8.860326 7.079886 6.424534 8.178574 7.291719 4.330964 4.833443 6.838872 0.000000 5.245739 6.859991 4.796747 8.645879 7.162515 7.102304 5.178269 4.641054 7.175314 6.545196 4.684146 3.435567 6.751669 3.937669 3.444032 6.254647 5.923414 2.157763 5.361360 6.198310 7.361798 2.174486 1.095660 6.751581 5.703095 4.934546 7.181365 6.500698 7.851952 5.182047 5.172363 6.856619 6.836196 2.491235 5.963927 7.269099 2.480281 0.000000 7.782336 8.731154 7.919098 12.058735 11.372844 9.017962 8.664053 2.147102 10.272251 9.660878 6.091668 5.099727 9.498824 3.902700 3.071221 9.583932 6.230352 5.579705 4.130891 5.344971 11.039035 3.868251 5.069735 9.508619 1.113019 2.673433 9.765221 8.616914 10.394133 9.229348 8.871238 10.596481 7.219124 6.587837 3.708250 5.846099 3.891626 5.826214 0.000000 6.461885 7.217427 6.836573 10.717521 10.230444 7.926389 7.471663 2.136559 9.438917 8.335809 4.690397 3.985983 8.193409 2.750906 2.623367 8.500933 4.596326 4.854730 2.585826 3.647779 9.777631 3.836332 4.790150 8.499038 1.099560 3.407755 8.310192 7.252575 9.024559 8.144073 7.898768 9.550120 5.533612 5.834289 2.276446 4.111999 4.326539 5.756434 1.786057 0.000000 7.939499 8.694977 8.427859 11.798147 11.452818 8.246459 8.711513 2.139061 9.745619 9.476468 6.085011 5.298021 9.079300 3.879938 3.363626 9.234547 5.890361 6.096453 3.546562 4.705805 10.936778 4.539211 5.775393 8.942560 1.106404 2.801217 9.525417 8.095256 9.852924 9.436369 8.693290 10.306779 6.828209 7.155291 2.717225 4.942698 4.725143 6.678167 1.796983 1.791915 0.000000 8.303560 9.548136 8.377413 12.019023 11.177115 8.512675 8.667392 2.169446 9.258871 9.723135 6.731186 5.420285 9.392631 4.369653 2.956502 9.055894 7.198652 5.410777 5.061169 6.450612 10.962057 3.000989 4.379838 8.817992 2.841504 1.115188 10.112477 8.655457 10.346387 9.128883 8.249547 9.972173 8.286472 6.424022 4.706831 7.120963 2.369720 4.833817 2.602109 3.782705 3.340828 0.000000 8.712075 9.769845 9.099269 12.109850 11.602480 8.022083 9.028149 2.104776 9.026729 9.868414 6.956577 5.827502 9.306424 4.520113 3.377657 9.040031 7.115069 6.174845 4.736222 6.096639 11.203393 3.974023 5.384274 8.555460 2.630978 1.104911 10.192448 8.456427 10.143284 9.652921 8.406372 10.028303 8.163015 7.253970 4.049136 6.539983 3.663606 6.033989 2.865836 3.683665 2.519504 1.791586 0.000000 7.823443 9.052439 8.151699 10.934736 10.282511 6.973078 7.859974 2.120921 7.649433 8.758495 6.241989 4.980322 8.204221 3.942930 2.676907 7.731207 6.675447 5.032829 4.569887 5.923204 9.979973 2.787802 4.091955 7.299683 3.405632 1.102556 9.239863 7.489499 9.103308 8.398035 7.011997 8.644559 7.752191 6.055555 4.218943 6.577290 2.400610 4.621090 3.731296 4.241259 3.729565 1.801744 1.787812 0.000000 5.754961 5.514255 6.539896 0.995581 2.405791 6.268430 4.411440 11.304243 6.140901 3.288302 7.054300 7.893819 3.852781 9.037999 10.091346 4.318304 7.406387 7.906801 9.274058 8.551462 1.965103 10.028998 9.000995 5.539351 12.149081 12.217725 3.564992 4.871718 3.510013 4.310525 4.875590 3.701359 6.997709 7.258422 10.186795 9.001310 10.934361 9.237959 12.929593 11.623206 12.725225 12.822813 12.975850 11.742870 0.000000 7.106788 7.884374 7.948641 5.483849 5.606952 3.238506 5.392946 8.715630 1.018400 5.123556 7.077727 6.961151 4.087188 7.467411 7.832401 2.632651 7.604965 6.757858 7.905309 7.980156 5.250937 7.576129 7.038695 2.113471 10.015059 8.997922 6.104407 4.575511 4.358955 5.674621 2.945750 2.391085 7.951993 6.707475 8.398169 8.548808 8.086286 7.174322 10.804440 10.028730 10.415765 9.687330 9.614465 8.130263 5.890333 0.000000 7.746611 8.438062 8.772474 6.511607 6.963440 2.543722 6.261427 8.277713 1.019845 5.935668 7.321756 7.158268 4.593287 7.335654 7.641767 3.405257 7.609010 7.208254 7.545496 7.686054 6.386390 7.612124 7.391662 2.077841 9.549322 8.481196 6.762314 4.731492 4.759331 6.770620 3.813202 3.605378 8.011170 7.406974 7.832729 8.102348 8.076731 7.695750 10.414425 9.652402 9.773496 9.299065 8.919727 7.603443 7.062181 1.759207 0.000000 0.2605646 0.1158717 0.0976840 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= 299 300 300 300 300 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103893 LenC2= 17067 LenP2D= 51599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.90D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1596.18954960591 -1596.42425270884 -0.234703102931 -1596.61176244490 -0.187509736066 -1594.03425744419 2.577505000714 -1596.59477333159 -2.560515887404 -1596.85517856470 -0.260405233109 -1596.92062166959 -0.065443104887 -1596.99712243056 -0.076500760966 -1597.00667153042 -0.009549099865 -1597.00914904723 -0.002477516813 -1597.00934664750 -0.000197600266 -1597.00937112379 -0.000024476290 -1597.00937470013 -0.000003576345 -1597.00955137268 -0.000176672547 -1597.00955598377 -0.000004611091 -1597.00955370082 0.000002282950 -1597.00955634681 -0.000002645985 -1597.00955643352 -0.000000086711 -1597.00955643435 -0.000000000829 -1597.00955643456 -0.000000000212 -1597.00955643452 0.000000000042 -1597.00955643460 -0.000000000084 -1597.00955643 22 1.592988445718e+03 -9.042688282578e+03 3.204485434658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36816945e-01 -2.56072302e+00 -4.61805464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021371717 -0.105275737 -0.046606915 0.075089073 0.127795106 -0.094412246 -0.037429707 0.027093945 0.174402179 -0.005754579 -0.011369734 -0.029326855 0.024506788 0.010656846 0.026038868 -0.031978363 -0.017891192 -0.036331770 0.020689743 -0.036946669 -0.009918214 -0.008529700 0.000820403 -0.012691730 0.006097257 -0.008336419 0.008363891 -0.007445190 0.003384439 0.025064809 -0.017047763 0.007509973 -0.042938931 0.008913237 0.000478379 0.015971639 -0.000589681 -0.013599410 -0.013607688 -0.003948734 0.002852079 -0.007628310 -0.022879807 -0.023954076 0.011913506 0.006773238 0.013450150 0.002660804 0.013888354 0.006850528 0.004351932 0.000053946 -0.023016971 0.023734280 0.000128283 0.013607222 -0.022415490 -0.020620862 -0.010228847 -0.009004585 -0.009578628 -0.003543392 0.002354504 -0.011056649 -0.004167923 -0.005073268 0.016787684 0.006800260 0.007348225 0.016781388 0.013009818 0.022346627 0.000233242 0.003294303 0.005633461 0.005801056 -0.002512619 0.000455273 -0.006120104 0.003490012 -0.003665244 -0.004521383 0.003062812 0.000470751 0.001013992 -0.001952826 -0.004413811 0.000072895 0.008954570 -0.001942626 0.000355662 0.002030552 0.009136211 0.008418042 0.002249090 0.001635357 0.007405813 0.005098228 0.003666168 0.004480411 0.009301429 0.000404548 -0.006009751 -0.005642531 0.001967015 -0.000833999 0.002397346 -0.005009376 -0.005916633 -0.003190965 -0.002034438 0.001818421 -0.001782986 0.005944852 -0.010151527 0.001201782 0.009789953 -0.000887791 0.009431573 0.000985176 -0.001983139 -0.002344237 -0.005069926 0.004796450 -0.008253442 0.001168000 -0.005778763 0.000115703 0.000170182 0.006618927 -0.002525408 -0.012380200 0.010931898 0.002269357 0.000299117 0.002308822 0.002915807 0.001893167 -0.003530153 -0.003586328 -0.003698872 0.174402179 0.026040557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1597.11781434116 -1597.11781091098 0.000003430173 -1597.11799892569 -0.000188014704 -1597.11800189627 -0.000002970585 -1597.11799742498 0.000004471292 -1597.11800323792 -0.000005812939 -1597.11800383271 -0.000000594788 -1597.11800385339 -0.000000020680 -1597.11800385435 -0.000000000966 -1597.11800385453 -0.000000000178 -1597.11800385456 -0.000000000025 -1597.11800385 11 1.590377303168e+03 -8.840762087715e+03 3.105716678619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299307 -18.830570 -18.788073 -18.767686 -18.765529 -18.731744 -14.032782 -14.025825 -14.023265 -10.056417 -10.005660 -9.965823 -9.959083 -9.955318 -9.940842 -9.932749 -9.932639 -9.932021 -9.929958 -9.922203 -9.921832 -9.914149 -9.909683 -9.909273 -9.906257 -9.904782 -7.890319 -5.910212 -5.908602 -5.907338 -1.038468 -0.975165 -0.958345 -0.943932 -0.881045 -0.871887 -0.841110 -0.827237 -0.809162 -0.759254 -0.730641 -0.720177 -0.690094 -0.680812 -0.670570 -0.658825 -0.627707 -0.606055 -0.600951 -0.572008 -0.566324 -0.551024 -0.530287 -0.520518 -0.496975 -0.484219 -0.480656 -0.474784 -0.462418 -0.457806 -0.442603 -0.438993 -0.435829 -0.430437 -0.426161 -0.413766 -0.411070 -0.409661 -0.402951 -0.395407 -0.388505 -0.383489 -0.371653 -0.368588 -0.365500 -0.361260 -0.355823 -0.350556 -0.347569 -0.345068 -0.343031 -0.333763 -0.320890 -0.316313 -0.314419 -0.306175 -0.303607 -0.295051 -0.274013 -0.267038 -0.254758 -0.249133 -0.243067 -0.237453 -0.235586 -0.230244 -0.227860 -0.222771 -0.201909 -0.174833 -0.093088 -0.086126 -0.069277 -0.056204 -0.042901 -0.021206 -0.008503 -0.001798 0.010362 0.023972 0.036435 0.050232 0.068464 0.072204 0.081328 0.090582 0.094208 0.100793 0.102836 0.112609 0.119552 0.123583 0.125703 0.131318 0.135163 0.140294 0.142332 0.148527 0.151879 0.153015 0.158963 0.163739 0.164942 0.170608 0.173710 0.175971 0.187396 0.192031 0.197271 0.203640 0.210426 0.215316 0.216612 0.225545 0.230137 0.234693 0.238950 0.251093 0.253958 0.263133 0.268700 0.270371 0.278773 0.282110 0.290270 0.300406 0.302794 0.311302 0.319975 0.321567 0.326310 0.330633 0.340559 0.344464 0.346400 0.353533 0.355006 0.360287 0.362370 0.368637 0.371169 0.381125 0.382069 0.388287 0.389022 0.398288 0.406958 0.410448 0.412443 0.415985 0.423431 0.426358 0.433663 0.436881 0.443485 0.446009 0.461589 0.466624 0.468222 0.477230 0.486174 0.497576 0.505382 0.508950 0.512470 0.517122 0.534528 0.544583 0.561221 0.561701 0.573263 0.580947 0.585084 0.585918 0.597828 0.608622 0.610317 0.618737 0.639318 0.644142 0.651619 0.669757 0.672695 0.689219 0.701191 0.708464 0.729214 0.742868 0.748837 0.751428 0.768733 0.779043 0.782452 0.790584 0.798337 0.804758 0.811105 0.815369 0.823188 0.834445 0.850354 0.855167 0.871161 0.874817 0.896581 0.905931 0.912817 0.921325 0.929475 0.938268 0.956297 0.961642 0.982131 0.989498 0.996141 1.000586 1.022247 1.029782 1.040128 1.042605 1.057964 1.066999 1.070686 1.105696 1.108142 1.114225 1.119930 1.130490 1.145190 1.159108 1.183574 1.191762 1.212075 1.227549 1.238925 1.269653 1.290948 1.316592 1.331415 1.344912 1.387907 1.435726 1.468507 1.475604 1.492109 1.543463 1.576034 1.648639 1.668377 1.684654 5.080093 5.106136 5.178918 7.439097 22.261846 22.355029 22.444470 22.481200 22.535901 22.562744 22.565832 22.567236 22.599324 22.615732 22.627408 22.655897 22.667299 22.703332 22.712535 22.767543 22.787536 31.446236 31.470512 31.553435 41.431491 41.443845 41.453752 41.509647 41.551041 191.687796 121.098113 29.115977 29.117095 29.118713 29.118805 29.117765 22.047265 22.048231 22.046041 15.956968 15.959179 15.957164 15.952242 15.955777 15.953536 15.957501 15.953320 15.957563 15.953927 15.954297 15.954715 15.955143 15.955962 15.954119 15.957026 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1.17463 0.81413 0.79415 0.23916 0.75356 0.87048 0.82801 0.13331 0.07738 0.07480 1.17428 0.81432 0.73179 0.72243 0.88576 0.87117 0.92060 0.17435 0.16056 0.20606 1.17427 0.81435 0.73350 0.70628 0.91446 0.83690 0.93128 0.20097 0.13353 0.20680 0.49604 0.16625 0.50793 0.23112 0.51021 0.24920 0.47825 0.17791 0.50222 0.21698 0.51220 0.27020 0.50489 0.19485 0.51062 0.22042 0.51515 0.21056 0.51434 0.24397 0.51694 0.23987 0.51580 0.25725 0.51045 0.26842 0.51294 0.22145 0.51260 0.25783 0.50961 0.28355 0.51212 0.25707 0.51160 0.23997 0.47085 0.14136 0.49336 0.19291 0.48813 0.17835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.908023 -0.536789 -0.523769 -0.401829 -0.235448 -0.261210 -0.572142 -0.195754 -0.624160 -0.200740 -0.231513 0.467445 -0.352239 0.182424 0.313691 -0.524928 -0.296987 -0.410266 -0.360885 -0.255711 0.149853 -0.373258 -0.264786 0.240394 -0.661325 -0.652336 0.337716 0.260951 0.240586 0.343837 0.280795 0.217599 0.300261 0.268967 0.274289 0.241686 0.243184 0.226950 0.221130 0.265615 0.229575 0.206835 0.230811 0.248426 0.387785 0.313727 0.333517 0.00000 -8.64411197e-01 -2.54296966e+00 -6.80387478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1971 -6.4636 -0.1729 6.8290 -112.1383 -164.5751 -168.0704 -8.6284 4.1943 -19.7393 36.1229 -16.3138 -19.8091 -8.6284 4.1943 -19.7393 3.5877 -197.2797 -2.1331 16.2043 -85.2852 -13.4491 -61.1036 -2.9199 6.7293 -10.4422 -7661.7829 -3067.7206 -1690.5746 -79.3273 31.6189 -586.1378 -264.0834 -51.5441 -351.2314 -2007.0275 -2015.2348 -968.4864 -152.8399 22.2424 -50.7858 0 -1597.1180039 7.033E-9 8.976E-6 26.8565172,-12.1289312,-14.7275861,-6.4149714,3.1183533,-14.6756656 C01 [X(C17H21N3O5S1)] -0.8644112 -2.5429697 -0.0680387 @ -0.000014893 -0.000007045 0.000018478 0.000010444 0.000017598 -0.000014932 0.000004719 0.000009673 0.000010932 0.000004628 -0.000003993 0.000005792 0.000009313 -0.000000142 -0.000003029 0.000008103 0.000005748 0.000000831 -0.000025480 -0.000007909 -0.000002251 0.000009765 0.000008687 0.000014953 -0.000006559 0.000000910 -0.000004286 0.000022186 -0.000037476 -0.000038990 -0.000006306 -0.000007989 0.000006031 0.000005106 0.000004828 -0.000005333 -0.000002769 0.000030505 0.000016647 0.000004936 0.000006763 -0.000017328 -0.000022207 -0.000015649 0.000000562 -0.000005847 -0.000000765 -0.000010717 -0.000005323 -0.000004792 -0.000008452 -0.000003086 -0.000008312 0.000013489 -0.000003295 -0.000000685 0.000014412 0.000011915 0.000010722 0.000004399 0.000001429 0.000001884 0.000010823 0.000012385 0.000005142 -0.000005054 -0.000003116 -0.000002851 -0.000001129 -0.000008663 -0.000007054 -0.000002080 0.000003217 -0.000001237 0.000002782 -0.000005020 -0.000000066 -0.000004965 -0.000006571 0.000009827 0.000011019 0.000001182 -0.000001163 -0.000002496 -0.000003556 -0.000003010 -0.000002064 0.000003947 -0.000006748 0.000007849 0.000001809 -0.000004912 -0.000001997 0.000001877 0.000001745 0.000000953 0.000000203 0.000005429 0.000006616 -0.000000742 -0.000002734 -0.000000177 0.000001727 0.000003148 -0.000000462 -0.000000877 0.000002727 0.000002705 -0.000003650 -0.000000195 0.000001745 0.000000365 -0.000006038 -0.000001064 0.000001442 0.000002693 0.000002742 0.000000523 0.000000857 -0.000001535 -0.000002082 0.000001643 0.000002188 0.000002714 -0.000003272 -0.000007508 -0.000001116 -0.000001356 -0.000003063 -0.000000552 0.000002752 -0.000001850 0.000003507 0.000001372 -0.000000062 0.000003475 0.000000476 -0.000008955 0.000000791 0.000000261 -0.000006168 358.2639999999997 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000101968 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H21N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2639999999997 0 1 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4385.inp" -scrdir="/scratch/" chk=000101968-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101968 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000043 0.087433 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.5501078375 310 720 310 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2639999999997 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637837 0.000000 1.626807 2.838712 0.000000 5.014003 4.756583 5.972935 0.000000 4.203633 4.544987 4.577964 2.321156 0.000000 5.937200 6.385257 7.239742 5.452192 6.166156 0.000000 1.887848 2.858939 2.787747 3.693544 2.764263 4.813503 0.000000 6.684913 7.744934 7.059285 10.433056 9.850462 6.998134 7.185952 0.000000 6.930938 7.635917 7.923069 5.597359 5.948542 2.316901 5.354392 8.164584 0.000000 2.817280 2.995241 4.007836 2.418071 2.478586 4.359840 1.486222 8.099151 5.024360 0.000000 1.897058 2.836150 2.932689 6.188698 5.677416 5.334275 2.955896 4.930654 6.689248 3.797256 0.000000 2.907298 4.174656 3.403143 7.066855 6.292784 5.484426 3.568765 3.808469 6.602555 4.654404 1.432766 0.000000 3.835996 4.058728 5.172576 2.925806 3.599381 2.864142 2.507635 7.738773 3.770821 1.552744 4.132278 4.812262 0.000000 4.228939 5.269783 4.802898 8.159678 7.601364 5.637049 4.861689 2.487421 6.964690 5.771669 2.445649 1.457187 5.627584 0.000000 5.418729 6.614962 5.722688 9.253042 8.520851 6.328577 5.876866 1.420112 7.374860 6.895336 3.785651 2.512084 6.682120 1.456257 0.000000 4.647595 5.271621 5.711466 3.602080 3.799986 2.469350 2.995323 7.662881 2.466455 2.568574 4.807370 5.070735 1.538337 5.828630 6.602192 0.000000 2.770039 2.944763 4.036699 6.473338 6.424991 5.329784 3.838838 5.173792 7.069446 4.236319 1.389801 2.503806 4.345250 2.865714 4.321822 5.281234 0.000000 3.252647 4.806154 3.186504 7.194041 6.002468 5.964957 3.545756 4.300329 6.590223 4.885047 2.535141 1.432048 5.192256 2.500544 2.881066 5.130804 3.823093 0.000000 4.670944 5.308210 5.555765 8.332121 8.148251 5.542018 5.412636 2.915510 7.258439 6.024614 2.777547 2.491644 5.720671 1.431826 2.521074 6.162068 2.443579 3.796395 0.000000 4.117869 4.355809 5.262640 7.587772 7.651577 5.402300 5.010285 4.309194 7.318408 5.380660 2.413862 2.883840 5.160213 2.472989 3.806386 5.929538 1.425222 4.312885 1.396789 0.000000 3.902547 3.991853 4.710780 1.392073 1.252417 5.286485 2.450184 9.464014 5.406473 1.529375 5.194571 5.970024 2.565735 7.171150 8.208828 3.125523 5.720086 5.952961 7.522866 6.902962 0.000000 5.561757 6.979299 5.563846 9.276864 8.244649 6.668870 5.798515 2.469496 7.285510 6.982076 4.274845 2.845117 6.882658 2.463822 1.408566 6.568930 5.148794 2.461147 3.779515 4.933017 8.126650 0.000000 4.647343 6.198378 4.446687 8.318210 7.058449 6.490868 4.764764 3.772007 6.895368 6.078415 3.783337 2.440987 6.205644 2.842168 2.464751 5.874926 4.941936 1.396048 4.266694 5.126709 7.081935 1.423001 0.000000 5.780014 6.374518 6.927226 4.827438 5.314071 1.266364 4.337342 7.464410 1.387825 3.923678 5.496939 5.590803 2.542879 5.995322 6.623208 1.534354 5.769500 5.787726 6.168934 6.074538 4.584701 6.709230 6.306315 0.000000 7.174606 8.051642 7.519943 11.250681 10.727667 8.043023 7.990328 1.482064 9.423791 8.878920 5.382394 4.475650 8.617210 3.135179 2.504722 8.749293 5.392677 5.162211 3.146768 4.392791 10.300891 3.620478 4.813155 8.610105 0.000000 7.882584 9.045598 8.166761 11.380164 10.724730 7.597503 8.176127 1.471053 8.485974 9.111962 6.210189 4.977650 8.653765 3.788350 2.482409 8.350246 6.549092 5.176086 4.303520 5.698329 10.402917 2.893506 4.309222 8.003651 2.459117 0.000000 2.685550 2.247112 4.033852 2.672996 3.124203 4.911034 2.136676 8.349560 5.908866 1.115240 3.739045 4.865639 2.176536 5.936985 7.199489 3.513333 3.898104 5.324013 5.994697 5.127701 2.130805 7.448894 6.615832 4.706729 8.964292 9.483017 0.000000 3.639068 3.860629 5.110347 3.908017 4.503409 2.550763 2.764464 6.883707 4.058150 2.171828 3.463860 4.165123 1.103959 4.795861 5.917833 2.159778 3.471916 4.801575 4.725474 4.136128 3.499265 6.304476 5.806517 2.688965 7.690626 7.864241 2.470000 0.000000 4.672768 4.566947 6.059712 2.588648 3.966773 3.075800 3.449181 8.635236 4.011460 2.177372 5.028411 5.818774 1.103960 6.558210 7.651664 2.191116 5.025356 6.278544 6.487107 5.793440 2.790785 7.927592 7.297306 2.872922 9.468098 9.556509 2.484835 1.779271 0.000000 2.363918 3.378760 2.654415 3.792914 2.219079 5.620324 1.044026 7.814307 5.813997 2.106215 3.719926 4.178308 3.290181 5.556767 6.446981 3.530541 4.731510 3.831986 6.259432 5.933367 2.411157 6.169553 4.972937 4.971563 8.644227 8.737308 2.779351 3.732047 4.151864 0.000000 4.182871 5.126132 5.040737 4.199580 3.774691 3.024424 2.542631 6.978749 2.902974 2.715284 4.291240 4.327374 2.157792 5.169386 5.830933 1.109059 5.017331 4.176024 5.732226 5.679500 3.371945 5.642848 4.855825 2.157201 8.113970 7.630648 3.731347 2.533658 3.085313 2.988199 0.000000 5.267000 5.833894 6.188752 3.188594 3.383755 3.293473 3.456340 8.677279 2.602045 2.895150 5.712223 5.994779 2.198544 6.847159 7.578544 1.108262 6.246820 5.896246 7.242239 6.985212 2.869866 7.422782 6.617230 2.178278 9.793713 9.310487 3.894824 3.091902 2.524498 3.722285 1.785640 0.000000 2.821841 2.363322 4.215888 6.071550 6.261972 5.636868 3.950081 6.245984 7.428721 4.052239 2.157829 3.481218 4.296769 3.959820 5.415701 5.482509 1.094674 4.692197 3.445261 2.207820 5.466954 6.211968 5.905760 6.072556 6.386420 7.629329 3.444956 3.515195 4.795075 4.831803 5.385853 6.364202 0.000000 2.807316 4.441673 2.415679 6.629375 5.192830 6.247639 2.980432 5.389873 6.673826 4.437205 2.802012 2.193688 5.020994 3.492234 3.971608 4.980299 4.188610 1.092183 4.679981 4.963834 5.310406 3.449838 2.166233 5.891945 6.208670 6.240698 4.919328 4.839321 6.102917 3.014874 4.007179 5.591942 4.872665 0.000000 5.761369 6.351168 6.631098 9.232134 9.141011 5.917867 6.427750 2.557530 7.681468 6.978533 3.869145 3.472270 6.520762 2.175392 2.729196 6.878765 3.434201 4.662705 1.093561 2.158770 8.481639 4.112035 4.889431 6.671627 2.618136 3.849538 6.961955 5.487849 7.227270 7.286471 6.491779 7.977798 4.352892 5.622306 0.000000 4.948894 4.886039 6.181574 8.019426 8.348360 5.713496 5.823776 4.952734 7.809737 5.978020 3.404814 3.977048 5.644935 3.463859 4.687904 6.525579 2.182397 5.404678 2.168312 1.094121 7.493181 5.904187 6.191117 6.542479 4.854563 6.306561 5.600482 4.582714 6.107438 6.787020 6.426987 7.578550 2.541160 6.039778 2.494838 0.000000 6.615199 8.059533 6.514585 10.210924 9.111338 7.395538 6.773760 2.712438 7.832484 7.967150 5.368516 3.938201 7.818959 3.462803 2.172666 7.369868 6.220824 3.435907 4.679354 5.916233 9.053910 1.093895 2.174254 7.409546 3.864804 2.566561 8.487297 7.270532 8.860326 7.079886 6.424533 8.178574 7.291719 4.330964 4.833443 6.838871 0.000000 5.245739 6.859991 4.796746 8.645879 7.162515 7.102304 5.178269 4.641054 7.175314 6.545195 4.684146 3.435566 6.751669 3.937669 3.444032 6.254647 5.923414 2.157763 5.361359 6.198309 7.361797 2.174486 1.095660 6.751580 5.703094 4.934545 7.181365 6.500698 7.851952 5.182047 5.172363 6.856619 6.836196 2.491235 5.963926 7.269098 2.480281 0.000000 7.782336 8.731154 7.919098 12.058735 11.372844 9.017961 8.664053 2.147102 10.272251 9.660878 6.091668 5.099727 9.498824 3.902700 3.071221 9.583932 6.230351 5.579705 4.130890 5.344970 11.039035 3.868252 5.069734 9.508620 1.113019 2.673433 9.765221 8.616913 10.394133 9.229348 8.871237 10.596481 7.219124 6.587837 3.708249 5.846099 3.891626 5.826214 0.000000 6.461886 7.217427 6.836573 10.717520 10.230444 7.926389 7.471664 2.136559 9.438917 8.335809 4.690397 3.985983 8.193408 2.750906 2.623367 8.500933 4.596326 4.854730 2.585825 3.647779 9.777631 3.836333 4.790150 8.499038 1.099560 3.407755 8.310192 7.252574 9.024559 8.144073 7.898768 9.550120 5.533612 5.834289 2.276446 4.111999 4.326539 5.756434 1.786057 0.000000 7.939499 8.694977 8.427859 11.798147 11.452818 8.246459 8.711514 2.139061 9.745619 9.476468 6.085010 5.298020 9.079299 3.879938 3.363626 9.234547 5.890360 6.096453 3.546561 4.705805 10.936778 4.539211 5.775393 8.942560 1.106404 2.801217 9.525417 8.095256 9.852924 9.436369 8.693290 10.306779 6.828209 7.155291 2.717225 4.942698 4.725144 6.678167 1.796983 1.791915 0.000000 8.303560 9.548136 8.377413 12.019023 11.177114 8.512675 8.667392 2.169446 9.258871 9.723135 6.731186 5.420285 9.392631 4.369653 2.956502 9.055894 7.198652 5.410777 5.061168 6.450612 10.962057 3.000989 4.379838 8.817992 2.841505 1.115189 10.112477 8.655456 10.346387 9.128883 8.249547 9.972173 8.286473 6.424021 4.706830 7.120963 2.369720 4.833816 2.602109 3.782706 3.340828 0.000000 8.712076 9.769845 9.099269 12.109850 11.602480 8.022083 9.028150 2.104776 9.026730 9.868414 6.956577 5.827502 9.306424 4.520113 3.377657 9.040031 7.115069 6.174845 4.736222 6.096639 11.203393 3.974024 5.384274 8.555461 2.630979 1.104911 10.192448 8.456427 10.143284 9.652921 8.406371 10.028304 8.163016 7.253969 4.049136 6.539983 3.663606 6.033989 2.865836 3.683665 2.519504 1.791585 0.000000 7.823443 9.052439 8.151699 10.934736 10.282512 6.973078 7.859974 2.120921 7.649434 8.758495 6.241989 4.980322 8.204221 3.942930 2.676908 7.731207 6.675447 5.032829 4.569887 5.923204 9.979973 2.787802 4.091954 7.299684 3.405632 1.102556 9.239863 7.489499 9.103308 8.398035 7.011997 8.644560 7.752192 6.055555 4.218944 6.577289 2.400610 4.621089 3.731296 4.241259 3.729565 1.801744 1.787812 0.000000 5.754960 5.514255 6.539896 0.995582 2.405790 6.268430 4.411440 11.304243 6.140901 3.288302 7.054300 7.893819 3.852782 9.037998 10.091345 4.318304 7.406387 7.906800 9.274059 8.551463 1.965103 10.028998 9.000995 5.539351 12.149081 12.217725 3.564991 4.871718 3.510013 4.310525 4.875591 3.701358 6.997709 7.258422 10.186795 9.001310 10.934361 9.237959 12.929592 11.623206 12.725225 12.822812 12.975850 11.742871 0.000000 7.106788 7.884375 7.948641 5.483849 5.606952 3.238506 5.392946 8.715630 1.018400 5.123556 7.077728 6.961152 4.087189 7.467411 7.832401 2.632651 7.604965 6.757858 7.905310 7.980156 5.250938 7.576129 7.038696 2.113471 10.015059 8.997922 6.104406 4.575511 4.358955 5.674621 2.945750 2.391085 7.951994 6.707475 8.398169 8.548808 8.086286 7.174323 10.804440 10.028731 10.415765 9.687330 9.614465 8.130263 5.890333 0.000000 7.746611 8.438063 8.772474 6.511608 6.963441 2.543722 6.261427 8.277713 1.019846 5.935668 7.321756 7.158268 4.593287 7.335653 7.641767 3.405257 7.609010 7.208254 7.545497 7.686054 6.386390 7.612124 7.391662 2.077841 9.549322 8.481195 6.762314 4.731493 4.759332 6.770620 3.813201 3.605378 8.011170 7.406974 7.832729 8.102347 8.076730 7.695750 10.414425 9.652402 9.773495 9.299064 8.919727 7.603443 7.062181 1.759208 0.000000 C17H21N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2639999999997 AuxInfo=1/0/N:25,26,23,20,19,18,22,17,13,16,14,12,10,15,11,24,21,9,7,8,6,4,5,2,3,1/E:(1,2)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,21.1,23.1,24.1,25.1/rA:47SO1O1OO1O1NNNCC3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s7;s1;s11;s10;s12;s8s14;s13;s11;s12;s14;s17s19;s4s5s10;s15;s18s22;s6s9s16;s8;s8;s10;s13;s13;s7;s16;s16;s17;s18;s19;s20;s22;s23;s25;s25;s25;s26;s26;s26;s4;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2605646 0.1158717 0.0976841 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= 20503 NPrTT= 103893 LenC2= 17067 LenP2D= 51599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.90D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1596.26182709464 -1596.39008572828 -0.128258633631 -1595.60858093669 0.781504791588 -1596.46456635176 -0.855985415075 -1596.73594336157 -0.271377009803 -1596.88310941646 -0.147166054891 -1597.00584271630 -0.122733299847 -1597.08891940246 -0.083076686160 -1597.10592759813 -0.017008195664 -1597.11677318404 -0.010845585912 -1597.11785821979 -0.001085035748 -1597.11794354511 -0.000085325318 -1597.11795686789 -0.000013322780 -1597.11798783342 -0.000030965539 -1597.11799090386 -0.000003070439 -1597.11798682619 0.000004077675 -1597.11799288706 -0.000006060868 -1597.11799352269 -0.000000635635 -1597.11799354663 -0.000000023935 -1597.11799354775 -0.000000001120 -1597.11799354794 -0.000000000192 -1597.11799354797 -0.000000000034 -1597.11799354802 -0.000000000050 -1597.11799355 23 1.590377310753e+03 -8.840762082514e+03 3.105716670375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 7.16D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.08D+02 3.17D+00. 141 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.13D+00 1.37D-01. 141 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.11D-04 1.69D-03. 104 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.25D-07 2.36D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 7.20D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.12D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 680 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.403 -41.546 202.443 -2.168 -7.372 249.898 531.185 -103.665 371.663 -2.217 -11.530 644.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9615.900S 2017-07-27T13:09:37.000+02:00 -88.29930 -18.83058 -18.78809 -18.76768 -18.76553 -18.73175 -14.03281 -14.02582 -14.02327 -10.05642 -10.00566 -9.96583 -9.95906 -9.95532 -9.94085 -9.93275 -9.93264 -9.93202 -9.92994 -9.92220 -9.92183 -9.91414 -9.90968 -9.90927 -9.90626 -9.90479 -7.89032 -5.91021 -5.90860 -5.90734 -1.03848 -0.97517 -0.95835 -0.94393 -0.88104 -0.87189 -0.84112 -0.82724 -0.80916 -0.75925 -0.73064 -0.72017 -0.69009 -0.68081 -0.67057 -0.65882 -0.62770 -0.60605 -0.60096 -0.57200 -0.56632 -0.55103 -0.53029 -0.52052 -0.49698 -0.48422 -0.48066 -0.47478 -0.46242 -0.45781 -0.44261 -0.43899 -0.43583 -0.43043 -0.42616 -0.41377 -0.41107 -0.40966 -0.40295 -0.39541 -0.38850 -0.38349 -0.37165 -0.36858 -0.36550 -0.36126 -0.35582 -0.35056 -0.34757 -0.34507 -0.34303 -0.33376 -0.32089 -0.31632 -0.31442 -0.30617 -0.30361 -0.29506 -0.27401 -0.26704 -0.25477 -0.24913 -0.24307 -0.23745 -0.23558 -0.23025 -0.22786 -0.22278 -0.20191 -0.17483 -0.09308 -0.08612 -0.06928 -0.05620 -0.04290 -0.02121 -0.00850 -0.00178 0.01038 0.02397 0.03644 0.05023 0.06845 0.07220 0.08133 0.09058 0.09421 0.10079 0.10284 0.11260 0.11957 0.12358 0.12571 0.13132 0.13515 0.14029 0.14233 0.14851 0.15188 0.15301 0.15895 0.16372 0.16494 0.17061 0.17370 0.17596 0.18739 0.19202 0.19729 0.20363 0.21042 0.21531 0.21660 0.22555 0.23011 0.23466 0.23895 0.25106 0.25395 0.26314 0.26871 0.27036 0.27881 0.28212 0.29026 0.30042 0.30280 0.31130 0.31997 0.32159 0.32631 0.33064 0.34055 0.34447 0.34641 0.35352 0.35502 0.36029 0.36237 0.36867 0.37118 0.38110 0.38207 0.38830 0.38903 0.39828 0.40695 0.41047 0.41241 0.41598 0.42342 0.42631 0.43364 0.43691 0.44350 0.44602 0.46158 0.46660 0.46824 0.47724 0.48617 0.49758 0.50538 0.50894 0.51246 0.51712 0.53448 0.54459 0.56119 0.56170 0.57327 0.58094 0.58510 0.58593 0.59784 0.60860 0.61031 0.61873 0.63933 0.64413 0.65162 0.66975 0.67270 0.68923 0.70116 0.70846 0.72921 0.74285 0.74884 0.75143 0.76874 0.77904 0.78242 0.79058 0.79833 0.80474 0.81111 0.81537 0.82318 0.83443 0.85036 0.85518 0.87117 0.87482 0.89658 0.90594 0.91281 0.92132 0.92948 0.93827 0.95629 0.96164 0.98214 0.98949 0.99614 1.00058 1.02223 1.02982 1.04012 1.04259 1.05796 1.06701 1.07068 1.10572 1.10815 1.11422 1.11992 1.13049 1.14520 1.15909 1.18358 1.19176 1.21208 1.22755 1.23884 1.26962 1.29094 1.31661 1.33139 1.34491 1.38790 1.43572 1.46853 1.47562 1.49212 1.54346 1.57604 1.64862 1.66838 1.68464 5.08011 5.10612 5.17893 7.43910 22.26185 22.35502 22.44447 22.48120 22.53590 22.56274 22.56584 22.56724 22.59933 22.61574 22.62741 22.65590 22.66730 22.70333 22.71254 22.76755 22.78754 31.44623 31.47049 31.55344 41.43149 41.44384 41.45376 41.50964 41.55104 191.68780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.908216 -0.536886 -0.523821 -0.401821 -0.235436 -0.261181 -0.572384 -0.195567 -0.624135 -0.200653 -0.231269 0.467420 -0.352142 0.182469 0.313733 -0.524948 -0.297261 -0.410279 -0.361068 -0.255701 0.149832 -0.373189 -0.264748 0.240334 -0.661386 -0.652420 0.337688 0.260910 0.240567 0.343864 0.280792 0.217602 0.300249 0.269041 0.274333 0.241668 0.243161 0.226924 0.221137 0.265638 0.229569 0.206838 0.230822 0.248444 0.387790 0.313726 0.333527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N C C C C C C C C C C C C C C C C C 0.908216 -0.536886 -0.523821 -0.014031 -0.235436 -0.261181 -0.228520 -0.195567 0.023118 0.137035 -0.231269 0.467420 0.149335 0.182469 0.313733 -0.026553 0.002988 -0.141237 -0.086736 -0.014033 0.149832 -0.130028 -0.037825 0.240334 0.054958 0.033684 0.00000 -1.04392498e+00 2.42323065e+00 -5.05764943e-01 3.17403333e+02 -4.15457624e+01 2.02442788e+02 -2.16805277e+00 -7.37205112e+00 2.49898446e+02 -6.3389 -2.3764 0.0017 0.0017 0.0021 6.4287 9.8917 10.9638 25.5227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0648 10.1263 25.3260 27.7187 37.0078 49.2203 63.3255 74.8953 81.0402 97.9068 105.9946 122.1822 135.9128 154.4865 169.3597 173.8316 187.4734 209.3155 219.9554 222.7795 240.6822 265.8455 276.1415 293.9414 308.8870 323.9281 338.7763 364.4332 378.7379 404.7382 423.0085 430.6689 468.7493 470.5987 485.0567 489.1710 504.5959 512.0133 522.5842 533.8525 541.1259 561.2558 578.9522 586.8341 596.5152 637.5568 649.7625 668.7137 716.3349 719.7344 740.3234 771.7219 779.1012 796.1645 798.6494 802.9818 825.0152 829.1369 860.0549 884.7392 890.1840 926.3651 938.1874 938.8300 947.5940 974.8910 994.3667 1025.8037 1035.1614 1043.9168 1052.9108 1063.5963 1068.7089 1083.7426 1089.4287 1098.9991 1126.5571 1130.5314 1158.7979 1176.7040 1185.0563 1192.4105 1202.2073 1214.4583 1217.9932 1257.8094 1259.7045 1281.3772 1285.0596 1287.9701 1333.9914 1344.6831 1366.1582 1372.7606 1382.4156 1385.0715 1399.6673 1427.6616 1430.7783 1440.5788 1447.0573 1461.1576 1461.8955 1468.0710 1476.3535 1482.3322 1500.2875 1508.7336 1577.8649 1585.6704 1595.6074 1620.0992 1642.9283 1643.3408 2902.3823 2914.1289 2924.0246 2971.8289 3020.8857 3026.9510 3029.0642 3030.8840 3093.2480 3094.3340 3116.7206 3135.9201 3146.7078 3159.4026 3161.9539 3175.8400 3180.9059 3296.4072 3516.0374 3516.2470 3673.2419 5.8542 6.7475 5.6600 5.8221 5.3137 7.1918 6.6703 2.6642 4.5799 4.7182 2.8306 4.4966 2.5834 5.4383 3.4815 4.2603 8.8036 3.2615 4.2746 2.8606 4.7288 1.4534 3.6848 3.3055 3.9009 4.8934 3.0755 3.2014 6.0309 4.6709 4.9345 4.0057 3.5367 3.6059 3.4398 1.4934 5.0754 4.1692 1.6849 5.1834 3.6190 2.3961 5.2494 3.3000 2.7862 1.6323 1.7029 4.6685 4.7183 6.1828 1.5631 1.9992 5.2220 3.4217 1.5779 2.3515 3.9020 3.3672 2.1212 1.4999 3.2283 4.1348 3.1149 4.0594 1.4755 1.3546 1.3365 2.2386 3.4202 2.7371 1.4752 1.9646 2.1482 2.2256 1.3753 1.7425 2.7940 1.4260 1.5958 1.4020 1.2848 1.6089 1.9520 2.0125 1.3210 1.6870 1.4019 1.3926 1.6427 1.2463 1.9986 1.7299 3.3677 1.7033 2.2872 3.1964 2.6459 1.2606 2.3334 1.5766 1.0902 1.4469 1.1577 1.0690 1.0708 1.0653 1.4854 2.2923 6.6557 5.2879 1.4328 7.1689 3.7706 7.8020 1.0525 1.0802 1.0492 1.0587 1.0883 1.0932 1.0667 1.0796 1.1039 1.1004 1.0964 1.0874 1.0868 1.0916 1.0928 1.0984 1.0963 1.0733 1.0628 1.0459 1.1044 0.0003 0.0004 0.0021 0.0026 0.0043 0.0103 0.0158 0.0088 0.0177 0.0266 0.0187 0.0396 0.0281 0.0765 0.0588 0.0758 0.1823 0.0842 0.1218 0.0836 0.1614 0.0605 0.1655 0.1683 0.2193 0.3025 0.2080 0.2505 0.5097 0.4508 0.5202 0.4377 0.4579 0.4705 0.4768 0.2106 0.7614 0.6440 0.2711 0.8704 0.6244 0.4447 1.0367 0.6696 0.5841 0.3909 0.4236 1.2300 1.4265 1.8870 0.5048 0.7015 1.8676 1.2779 0.5930 0.8933 1.5648 1.3639 0.9245 0.6918 1.5072 2.0906 1.6154 2.1081 0.7806 0.7585 0.7786 1.3879 2.1593 1.7574 0.9636 1.3094 1.4456 1.5401 0.9617 1.2400 2.0892 1.0738 1.2625 1.1438 1.0631 1.3478 1.6622 1.7489 1.1546 1.5725 1.3107 1.3472 1.5983 1.2181 2.0955 1.8429 3.7032 1.8911 2.5753 3.6129 3.0541 1.5139 2.8144 1.9277 1.3451 1.8201 1.4577 1.3574 1.3751 1.3791 1.9698 3.0743 9.7630 7.8336 2.1492 11.0863 5.9966 12.4140 5.2236 5.4045 5.2851 5.5092 5.8514 5.9016 5.7666 5.8429 6.2233 6.2075 6.2750 6.3002 6.3404 6.4199 6.4371 6.5270 6.5357 6.8717 7.7413 7.6188 8.7795 0.3844 1.2210 6.6603 6.4768 0.1606 0.1894 0.3665 6.5259 0.3097 2.8025 2.1838 1.5857 3.4449 10.6876 6.0516 5.9098 4.5426 2.1716 13.7214 2.6670 2.2667 0.3622 2.3383 2.4910 1.9709 2.1236 2.0470 3.5332 33.2178 33.4612 94.1087 59.3474 6.2143 6.2882 0.5719 52.9937 42.3069 21.5350 130.3544 2.0328 9.0693 44.3417 7.9494 1.7118 30.8904 114.3193 45.4130 5.2196 19.4611 4.1112 4.1019 101.4817 1.7159 41.4684 109.8481 93.9722 0.7074 7.0183 80.2214 5.4192 47.3629 19.7720 22.5163 16.2288 1.5715 1.8053 4.4006 30.2243 91.5681 241.2889 14.8091 7.9517 14.4434 61.8095 6.0760 1.1794 12.2619 40.1568 6.3656 11.1635 2.1577 4.2879 13.6463 16.5269 1.0017 12.8879 23.3970 34.4888 43.8709 51.1438 15.6871 65.2897 67.9308 48.4734 44.3320 51.2160 21.3621 12.6281 14.3096 30.7451 6.9218 19.1003 27.4713 30.8951 22.7067 13.8581 9.1427 36.7136 111.4733 22.1647 60.0911 10.1981 331.1598 116.2418 113.9888 40.9429 159.9787 21.1498 38.4508 11.5076 8.1924 35.7007 18.2802 20.9348 17.7303 12.6695 4.6454 3.8966 15.3641 14.7925 6.8076 95.1569 34.3653 33.8568 21.2725 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.03 -0.01 0.06 0.05 -0.01 -0.02 0.07 0.05 0.02 -0.17 -0.03 0.00 -0.12 0.02 -0.12 0.17 0.01 -0.01 -0.01 -0.02 0.00 -0.06 -0.03 0.00 0.21 0.06 -0.03 -0.04 0.00 0.06 0.00 -0.01 0.00 -0.02 0.07 -0.06 0.03 0.00 0.04 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 0.08 0.03 0.15 0.00 -0.04 -0.09 -0.02 0.02 0.13 -0.04 0.04 0.19 -0.02 0.02 0.00 -0.11 -0.05 -0.12 -0.06 -0.06 -0.15 -0.05 0.00 -0.05 0.16 0.01 0.05 0.03 -0.04 -0.06 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