Gaussian 09 GINC-KIMIK2109 CBGUSER 000005381 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.2951999999998 0 1 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32378.inp" -scrdir="/scratch/" chk=000005381.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005381 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 20 21 22 24 24 24 25 25 25 10 11 23 24 23 18 22 6 7 8 9 10 26 27 11 12 28 29 30 31 32 33 34 35 13 14 36 15 37 15 16 38 17 18 19 21 39 21 22 23 40 41 25 42 43 44 45 46 1.8059 1.7893 1.3739 1.4321 1.234 1.3502 1.3519 1.5504 1.5355 1.5455 1.5502 1.5164 1.0998 1.0986 1.4103 1.4136 1.0961 1.0954 1.0965 1.0948 1.0965 1.0966 1.0934 1.0949 1.4089 1.3954 1.0885 1.3921 1.0889 1.3855 1.429 1.0871 1.2029 1.4303 1.3834 1.3905 1.0851 1.3904 1.3856 1.4522 1.0866 1.0854 1.5139 1.0956 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 18 6 6 6 7 7 8 5 5 5 10 10 26 5 5 11 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 6 6 34 1 1 7 7 7 14 11 11 15 12 12 15 13 13 14 4 4 17 18 18 21 21 21 22 19 19 20 4 4 20 2 2 3 2 2 2 25 25 42 24 24 24 44 44 45 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 24 22 7 8 9 8 9 9 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 6 34 35 34 35 35 7 13 13 14 36 36 15 37 37 15 16 16 14 38 38 17 19 19 21 39 39 22 23 23 20 40 40 20 41 41 3 20 20 25 42 43 42 43 43 44 45 46 45 46 46 100.9724 116.4551 116.2028 113.1752 109.7106 105.7844 108.6467 111.2341 108.1615 114.0852 110.1652 109.1888 109.383 108.1359 105.5102 123.508 118.9707 117.4969 111.1716 111.9571 111.6183 107.8914 107.1522 106.7955 112.6989 111.1231 110.9745 107.5963 106.4689 107.7207 109.91 109.8151 107.7649 112.2953 109.7731 107.1462 125.02 115.0852 119.894 122.0208 119.786 118.1907 121.2043 120.7687 118.0255 119.7894 120.087 120.1236 119.5643 119.277 121.1571 114.6004 124.3557 121.0439 117.7584 121.9699 120.2716 117.9071 121.0332 121.0597 119.7349 119.0088 121.2563 124.041 113.3281 122.6309 122.9788 113.5369 123.4842 109.01 109.4151 109.4133 109.7803 109.7795 109.4277 110.9625 110.5997 110.5948 108.8572 108.8493 106.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 14 16 14 16 16 17 16 17 17 18 17 18 31 39 31 39 -1 -1 -2 -2 180.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.994 179.991 179.9965 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 11 11 11 10 10 24 24 23 23 23 22 22 18 18 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 26 26 26 27 27 27 5 5 12 12 5 5 11 11 1 1 7 7 7 7 36 36 11 11 37 37 12 12 16 16 12 12 15 15 4 4 17 17 18 18 39 39 22 22 23 23 21 21 23 23 21 21 22 22 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 10 10 10 11 11 23 23 24 24 24 18 18 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 6 34 35 7 13 3 20 25 42 43 17 19 20 41 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 1 13 1 13 14 36 14 36 15 37 15 37 15 16 15 16 14 38 14 38 13 38 13 38 4 19 4 19 21 39 21 39 20 40 20 40 19 40 19 40 4 41 4 41 2 3 2 3 44 45 46 44 45 46 44 45 46 45.9508 -78.0632 165.5455 -14.739 165.5944 -0.0011 179.9846 -179.9989 -59.9364 59.9406 -179.9383 -0.0139 0.0124 179.9954 51.5948 -71.8703 172.698 -69.9261 166.6088 51.177 173.6287 50.1636 -65.2682 -14.9681 166.8784 107.1492 -71.0042 -133.901 47.9455 -51.918 68.8365 -171.5004 -176.1185 -55.364 64.2991 63.019 -176.2266 -56.5635 170.576 -68.5674 51.2712 -66.1536 54.703 174.5416 53.0863 173.9428 -66.2186 -69.2439 53.3158 172.3938 54.6432 177.2029 -63.7191 169.0702 -68.37 50.7079 0.115 179.7667 178.2938 -2.0545 179.978 0.5627 1.7137 -177.7016 -179.154 0.395 1.161 -179.2901 -0.4067 179.6608 179.0175 -0.9151 0.1939 179.7457 -179.3671 0.1847 -0.5718 179.885 179.3607 -0.1824 -112.1436 67.9354 67.9339 -111.987 0.0117 -179.9769 179.9315 -0.0571 -0.0071 -179.9966 179.9816 -0.0078 0.0058 179.995 -179.9913 -0.0021 -0.0087 -179.9903 179.9883 0.0068 -179.9869 -0.0012 0.0162 -179.9982 179.9985 -59.0868 59.0972 60.1618 -178.9236 -60.7396 -60.1673 60.7474 178.9314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 13712 LenP2D= 42251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.50D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00138 0.00186 0.00254 0.00313 0.00586 0.00655 0.01069 0.01340 0.01364 0.01532 0.01686 0.01949 0.02015 0.02019 0.02053 0.02093 0.02177 0.02215 0.02224 0.02231 0.02257 0.02269 0.02293 0.02358 0.02655 0.03446 0.03734 0.03859 0.03951 0.04602 0.04744 0.04989 0.05153 0.05277 0.05369 0.05513 0.05541 0.05589 0.05624 0.05695 0.05825 0.06104 0.06305 0.06848 0.08493 0.08787 0.09130 0.10861 0.11522 0.12063 0.13295 0.13498 0.14293 0.15845 0.15936 0.15983 0.15991 0.15998 0.16000 0.16007 0.16019 0.16025 0.16085 0.16100 0.16148 0.16193 0.16358 0.16603 0.18965 0.20219 0.22152 0.22200 0.22476 0.23407 0.23524 0.24260 0.24579 0.24755 0.24875 0.24952 0.25089 0.25407 0.25685 0.26002 0.26525 0.27493 0.28236 0.28543 0.29771 0.31014 0.32315 0.33735 0.33822 0.33971 0.34071 0.34091 0.34132 0.34149 0.34167 0.34239 0.34253 0.34276 0.34357 0.34388 0.34499 0.34740 0.34951 0.35164 0.35219 0.35300 0.35384 0.35494 0.35694 0.38538 0.39789 0.40882 0.41114 0.41610 0.43934 0.44014 0.45195 0.45415 0.46480 0.46956 0.47651 0.48917 0.50005 0.52650 0.55195 0.89834 1.04607 RFO step: Lambda=-1.82410770D-08. 1 2 0.00109755 0.00000087 0.00000064 0.00000001 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 A83 A84 A85 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 3.58907 3.45206 2.63870 2.82467 2.37760 2.61832 2.56582 2.95436 2.91621 2.94665 2.93129 2.89289 2.09197 2.09496 2.69922 2.66938 2.09179 2.08683 2.08783 2.08683 2.08934 2.08925 2.08152 2.08313 2.68447 2.69230 2.06573 2.64830 2.07045 2.69472 2.69689 2.06792 2.34457 2.69845 2.70159 2.65074 2.06654 2.68314 2.68742 2.80972 2.06864 2.06786 2.88172 2.08827 2.08845 2.08865 2.08508 2.08500 1.80130 2.02316 2.05188 1.90420 1.93278 1.87362 1.89839 1.96101 1.89414 2.00400 1.90098 1.89284 1.91938 1.87195 1.86985 2.11358 2.12010 2.04925 1.92991 1.95566 1.91978 1.89472 1.88681 1.87482 1.95604 1.94876 1.91156 1.89025 1.86716 1.88704 1.97110 1.86319 1.83432 1.94692 1.93891 1.90413 2.17787 1.99931 2.10591 2.14104 2.08655 2.05559 2.11028 2.08251 2.09039 2.06868 2.11290 2.10158 2.09109 2.10430 2.08773 2.04766 2.13026 2.10526 2.08095 2.08496 2.11728 2.06039 2.07532 2.14747 2.08001 2.12603 2.07714 2.16286 2.02855 2.09177 2.14773 1.95640 2.17906 1.86273 1.88987 1.88898 1.96685 1.96616 1.88645 1.91498 1.93704 1.93606 1.89087 1.89102 1.89266 3.15901 3.16005 3.14659 3.14863 0.21337 -1.93250 2.32971 0.23850 -2.91740 -0.00153 3.13745 -3.10659 -0.98482 1.05614 3.13475 -0.00432 0.00074 -3.14044 1.22636 -0.93440 -2.96377 -0.86257 -3.02333 1.23048 -2.92749 1.19493 -0.83444 -0.70986 2.45609 1.40021 -1.71702 -2.78553 0.38042 -0.96131 1.15500 -3.04403 -3.05372 -0.93740 1.14675 1.09109 -3.07577 -0.99162 3.06083 -1.09811 0.99147 -1.12885 0.99540 3.08498 0.97106 3.09530 -1.09830 -0.93878 1.15980 -2.99474 1.21218 -2.97243 -0.84379 -3.04337 -0.94479 1.18385 0.01037 -3.11609 3.12856 0.00210 3.10840 -0.03349 -0.00970 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0.00033 0.00035 0.00028 0.00027 0.00029 -0.00031 -0.00026 -0.00028 -0.00030 -0.00025 -0.00028 -0.00025 -0.00020 -0.00022 0.00044 0.00029 0.00027 0.00013 -0.00021 -0.00021 -0.00004 -0.00004 -0.00023 -0.00025 -0.00010 -0.00012 -0.00008 0.00001 -0.00008 0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00011 0.00012 0.00002 0.00003 0.00010 -0.00018 0.00009 -0.00020 -0.00004 -0.00003 0.00012 0.00013 0.00005 0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00003 0.00000 0.00006 0.00003 0.00003 0.00000 0.00020 0.00018 0.00023 0.00021 -0.00020 -0.00020 -0.00018 -0.00015 -0.00015 -0.00013 -0.00016 -0.00017 -0.00015 0.00001 -0.00003 0.00001 0.00018 -0.00002 -0.00004 0.00003 -0.00008 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 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-0.00023 -0.00014 -0.00016 -0.00020 -0.00003 -0.00006 -0.00010 0.00049 0.00046 0.00049 0.00057 0.00054 0.00057 0.00042 0.00039 0.00042 -0.00059 -0.00061 -0.00055 -0.00060 -0.00062 -0.00056 -0.00059 -0.00062 -0.00056 0.00030 0.00014 0.00025 0.00009 -0.00011 -0.00012 -0.00006 -0.00007 -0.00019 -0.00020 -0.00004 -0.00005 -0.00002 0.00006 -0.00001 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 0.00007 0.00006 -0.00001 -0.00002 -0.00054 -0.00074 -0.00050 -0.00070 0.00005 0.00005 0.00021 0.00021 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00007 0.00003 0.00001 0.00010 0.00011 0.00001 0.00002 0.00021 0.00020 0.00030 0.00029 -0.00035 -0.00036 -0.00036 -0.00023 -0.00023 -0.00024 -0.00036 -0.00036 -0.00037 3.58908 3.45203 2.63871 2.82485 2.37758 2.61828 2.56585 2.95428 2.91624 2.94662 2.93130 2.89287 2.09199 2.09496 2.69919 2.66936 2.09178 2.08685 2.08782 2.08682 2.08933 2.08924 2.08153 2.08312 2.68449 2.69226 2.06573 2.64830 2.07045 2.69472 2.69690 2.06792 2.34455 2.69847 2.70157 2.65073 2.06653 2.68313 2.68738 2.80972 2.06864 2.06786 2.88167 2.08826 2.08843 2.08865 2.08507 2.08500 1.80130 2.02307 2.05189 1.90424 1.93277 1.87370 1.89827 1.96094 1.89421 2.00391 1.90100 1.89285 1.91942 1.87202 1.86980 2.11353 2.12011 2.04930 1.92998 1.95561 1.91978 1.89469 1.88683 1.87482 1.95600 1.94873 1.91160 1.89026 1.86717 1.88706 1.97097 1.86325 1.83431 1.94689 1.93899 1.90415 2.17797 1.99925 2.10588 2.14103 2.08652 2.05564 2.11027 2.08255 2.09036 2.06868 2.11291 2.10158 2.09111 2.10429 2.08773 2.04768 2.13027 2.10523 2.08093 2.08499 2.11726 2.06038 2.07531 2.14749 2.08003 2.12601 2.07714 2.16284 2.02852 2.09182 2.14773 1.95642 2.17903 1.86274 1.88976 1.88895 1.96687 1.96621 1.88651 1.91498 1.93704 1.93610 1.89086 1.89101 1.89263 3.15891 3.15990 3.14663 3.14868 0.21416 -1.93164 2.33053 0.23779 -2.91796 -0.00143 3.13755 -3.10841 -0.98667 1.05428 3.13457 -0.00434 0.00068 -3.14052 1.22648 -0.93428 -2.96361 -0.86232 -3.02308 1.23077 -2.92737 1.19505 -0.83428 -0.70979 2.45621 1.40022 -1.71696 -2.78555 0.38045 -0.96148 1.15482 -3.04426 -3.05386 -0.93757 1.14655 1.09106 -3.07583 -0.99172 3.06132 -1.09765 0.99196 -1.12828 0.99593 3.08554 0.97148 3.09569 -1.09788 -0.93937 1.15918 -2.99530 1.21158 -2.97305 -0.84435 -3.04396 -0.94541 1.18329 0.01067 -3.11595 3.12881 0.00219 3.10829 -0.03361 -0.00976 3.13152 -3.11821 0.02742 0.00987 -3.12768 0.00532 3.14048 -3.13597 -0.00081 -0.01445 3.13897 3.12308 -0.00668 0.00695 3.13683 -3.12825 0.00163 -3.09318 0.03999 0.03533 -3.11468 0.00380 -3.13881 -3.13503 0.00554 0.00048 3.14083 -3.14008 0.00027 -0.00387 3.13894 3.13715 -0.00324 0.00341 -3.13858 -3.13757 0.00362 -3.12331 0.01561 0.01767 -3.12659 -3.13965 -1.05049 1.05479 1.07142 -3.12261 -1.01732 -1.06890 1.02026 3.12554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.006211 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.481657e-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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 20 21 22 24 24 24 25 25 25 10 11 23 24 23 18 22 6 7 8 9 10 26 27 11 12 28 29 30 31 32 33 34 35 13 14 36 15 37 15 16 38 17 18 19 21 39 21 22 23 40 41 25 42 43 44 45 46 1.8993 1.8267 1.3963 1.4948 1.2582 1.3856 1.3578 1.5634 1.5432 1.5593 1.5512 1.5309 1.107 1.1086 1.4284 1.4126 1.1069 1.1043 1.1048 1.1043 1.1056 1.1056 1.1015 1.1023 1.4206 1.4247 1.0931 1.4014 1.0956 1.426 1.4271 1.0943 1.2407 1.428 1.4296 1.4027 1.0936 1.4199 1.4221 1.4868 1.0947 1.0943 1.5249 1.1051 1.1052 1.1053 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 18 6 6 6 7 7 8 5 5 5 10 10 26 5 5 11 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 6 6 34 1 1 7 7 7 14 11 11 15 12 12 15 13 13 14 4 4 17 18 18 21 21 21 22 19 19 20 4 4 20 2 2 3 2 2 2 25 25 42 24 24 24 44 44 45 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 24 22 7 8 9 8 9 9 10 26 27 26 27 27 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 6 34 35 34 35 35 7 13 13 14 36 36 15 37 37 15 16 16 14 38 38 17 19 19 21 39 39 22 23 23 20 40 40 20 41 41 3 20 20 25 42 43 42 43 43 44 45 46 45 46 46 103.2067 115.9183 117.5642 109.1025 110.7402 107.3508 108.7699 112.3573 108.5262 114.8207 108.9183 108.4515 109.9723 107.2548 107.1343 121.0994 121.473 117.4136 110.5756 112.0513 109.9953 108.5594 108.1064 107.4194 112.0726 111.6554 109.5244 108.3035 106.9806 108.1195 112.9355 106.7528 105.0987 111.5501 111.0912 109.0986 124.7827 114.5522 120.66 122.6727 119.5504 117.7769 120.9104 119.319 119.7703 118.5269 121.0603 120.4117 119.8107 120.5677 119.6182 117.3225 122.055 120.6223 119.2297 119.4593 121.3109 118.0517 118.9071 123.0412 119.1759 121.8127 119.0113 123.9226 116.2276 119.8498 123.0558 112.0933 124.8508 106.7267 108.2818 108.2304 112.6923 112.6526 108.0855 109.72 110.984 110.9278 108.3389 108.3477 108.4413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 14 16 14 16 17 16 17 18 17 31 39 31 -1 -1 -2 180.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0577 180.2864 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 11 11 11 10 10 24 24 23 23 23 22 22 18 18 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 26 26 26 27 27 27 5 5 12 12 5 5 11 11 1 1 7 7 7 7 36 36 11 11 37 37 12 12 16 16 12 12 15 15 4 4 17 17 18 18 39 39 22 22 23 23 21 21 23 23 21 21 22 22 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 10 10 10 11 11 23 23 24 24 24 18 18 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 6 34 35 7 13 3 20 25 42 43 17 19 20 41 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 1 34 35 1 13 1 13 14 36 14 36 15 37 15 37 15 16 15 16 14 38 14 38 13 38 13 38 4 19 4 19 21 39 21 39 20 40 20 40 19 40 19 40 4 41 4 41 2 3 2 3 44 45 46 44 45 46 44 45 12.2254 -110.724 133.4825 13.6652 -167.1549 -0.0877 179.7628 -177.9948 -56.4259 60.5122 179.6078 -0.2475 0.0425 -179.9342 70.2653 -53.5372 -169.8115 -49.4215 -173.2241 70.5016 -167.7329 68.4645 -47.8098 -40.672 140.7236 80.2262 -98.3782 -159.5992 21.7965 -55.0793 66.1769 -174.4099 -174.9655 -53.7093 65.7039 62.515 -176.2288 -56.8156 175.3724 -62.9172 56.8069 -64.6784 57.0321 176.7562 55.6374 177.3478 -62.9281 -53.7883 66.4514 -171.5862 69.4526 -170.3077 -48.3454 -174.3723 -54.1326 67.8298 0.594 -178.5388 179.2531 0.1203 178.098 -1.919 -0.5558 179.4272 -178.6493 1.5828 0.5677 -179.2002 0.3059 179.9331 -179.6774 -0.0502 -0.8257 179.8513 178.9412 -0.3818 0.3946 179.724 -179.2352 0.0942 -177.1952 2.3339 2.0528 -178.4181 0.2145 -179.8439 -179.6361 0.3055 0.0281 179.9562 -179.9123 0.0157 -0.2182 179.8517 179.7437 -0.1863 0.1901 -179.834 -179.7702 0.2058 -178.9645 0.8828 0.9955 -179.1572 -179.8683 -60.1682 60.4561 61.4007 -178.8991 -58.2749 -61.223 58.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2951999999998 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.355091 0.000000 13.596771 2.292560 0.000000 9.293680 4.065789 4.780236 0.000000 3.289967 12.013964 12.054080 8.128757 0.000000 2.725116 13.415489 13.543792 9.470057 1.550449 0.000000 2.843697 11.039199 11.168282 7.043593 1.535513 2.575955 0.000000 4.160955 12.266061 12.014420 8.529954 1.545463 2.531531 2.502748 0.000000 4.558149 11.648245 11.795757 7.923808 1.550168 2.472747 2.546569 2.506981 0.000000 1.805940 14.059383 14.133965 10.047123 2.573423 1.516447 3.028869 3.144793 3.867793 0.000000 1.789315 11.591523 11.816722 7.535835 2.595671 2.954152 1.410252 3.525378 3.754361 2.773656 0.000000 4.115772 9.655017 9.759600 5.694459 2.541445 3.873730 1.413638 3.140479 2.993494 4.426068 2.414138 0.000000 2.706366 10.878163 11.191921 6.847968 3.875752 4.355207 2.440185 4.694582 4.875426 4.075413 1.408938 2.765685 0.000000 4.588667 8.815098 9.019898 4.784502 3.844123 5.023049 2.457117 4.414294 4.324495 5.334574 2.805695 1.395416 2.400213 0.000000 4.030858 9.501656 9.818931 5.489604 4.367498 5.217254 2.833330 5.060735 5.110318 5.194056 2.440381 2.405814 1.392113 1.385529 0.000000 6.016974 7.412777 7.596312 3.423009 4.985078 6.294935 3.757171 5.385969 5.198544 6.710517 4.234583 2.447114 3.710581 1.428965 2.439035 0.000000 7.219538 6.241689 6.399764 2.340175 6.041365 7.410215 4.907512 6.339680 6.099135 7.883465 5.437471 3.543540 4.865661 2.631886 3.536418 1.202922 0.000000 8.649524 4.869544 4.981034 1.350156 7.356144 8.766512 6.300886 7.566632 7.284487 9.288084 6.867729 4.912504 6.262545 4.062170 4.906038 2.633205 1.430283 0.000000 9.436772 4.767348 4.241933 2.417565 7.969211 9.445078 7.022876 7.921143 7.942880 9.937501 7.668147 5.635966 7.136319 4.920335 5.816626 3.550228 2.449502 1.383351 0.000000 11.370940 2.364272 2.368294 2.417610 9.961151 11.406050 8.992341 10.086727 9.730181 11.990218 9.590085 7.589593 8.943081 6.784501 7.566278 5.355913 4.153514 2.724459 2.405124 0.000000 10.806872 3.659636 2.854414 2.795291 9.299395 10.785376 8.382539 9.242461 9.179516 11.315675 9.033163 6.984680 8.464819 6.262031 7.119812 4.862105 3.700841 2.374619 1.390475 1.390444 0.000000 10.638877 2.716674 3.608548 1.351915 9.390045 10.762888 8.353384 9.718561 9.120559 11.366113 8.876517 6.983848 8.180398 6.108207 6.811492 4.719485 3.575156 2.294017 2.728681 1.385618 2.378392 0.000000 12.820066 1.373864 1.233980 3.735115 11.374384 12.827677 10.434031 11.475659 11.086668 13.435457 11.039838 9.028601 10.377669 8.234572 8.996211 6.806432 5.604535 4.176247 3.743364 1.452182 2.474687 2.470840 0.000000 14.786932 1.432067 2.694876 5.496512 13.414968 14.824593 12.462394 13.642094 13.012935 15.484521 13.023563 11.074761 12.303176 10.245838 10.925008 8.840966 7.665260 6.280806 6.072984 3.680685 4.855382 4.148466 2.385648 0.000000 15.329673 2.398945 4.184943 6.110196 14.075923 15.422226 13.096936 14.446558 13.610963 16.109158 13.600110 11.746522 12.841645 10.887454 11.489195 9.531952 8.409795 7.110064 7.146402 4.753406 6.057203 4.837783 3.676962 1.513862 0.000000 2.855346 13.455687 13.765445 9.503337 2.188393 1.099790 2.927795 3.480145 2.616550 2.148523 3.154807 4.163572 4.450678 5.214397 5.331031 6.479983 7.590558 8.942215 9.750519 11.562158 11.063943 10.806209 12.972930 14.861034 15.356515 0.000000 3.684003 14.128133 14.179237 10.259310 2.174949 1.098565 3.507685 2.686801 2.729556 2.131563 4.021888 4.697053 5.428773 5.942550 6.247493 7.142826 8.210288 9.521643 10.122938 12.105822 11.443152 11.519195 13.507441 15.520693 16.147739 1.750013 0.000000 4.803284 13.100475 12.803810 9.447533 2.193961 2.721641 3.470561 1.096090 2.779647 3.443130 4.448531 4.154817 5.699414 5.471625 6.131027 6.403745 7.313898 8.491400 8.795896 10.938932 10.080618 10.603932 12.299463 14.455793 15.269097 3.681335 2.413164 0.000000 3.850242 12.616796 12.287978 8.849033 2.203230 2.869158 2.729750 1.095363 3.483213 2.917007 3.389229 3.460399 4.477403 4.530668 4.960437 5.572999 6.564280 7.820539 8.121126 10.378039 9.470396 10.049112 11.780821 14.000799 14.843652 3.905601 3.124390 1.771701 0.000000 4.966845 11.427787 11.072609 7.828320 2.199853 3.496434 2.797315 1.096479 2.733423 4.171689 3.995740 2.908082 4.957922 4.137449 5.022331 4.860313 5.680186 6.804816 7.046563 9.226127 8.333261 8.952028 10.586544 12.780692 13.641829 4.331239 3.677379 1.764243 1.759598 0.000000 5.333672 10.806029 10.870729 7.216165 2.216208 3.457265 2.880032 2.723759 1.094850 4.748764 4.242549 2.804405 5.181817 4.100571 5.130752 4.709140 5.464147 6.538818 7.111291 8.877802 8.301601 8.348246 10.204147 12.148982 12.798847 3.685336 3.692528 3.071109 3.740542 2.491766 0.000000 4.552142 11.515593 11.876404 7.766228 2.197800 2.785654 2.767689 3.475639 1.096468 4.162529 3.764378 3.185275 4.766924 4.334154 5.006919 5.210474 6.112119 7.298183 8.118186 9.728768 9.324399 8.981544 11.075833 12.880025 13.363274 2.480655 3.207770 3.811380 4.350222 3.727971 1.768265 0.000000 5.138942 12.525341 12.623602 8.900976 2.196063 2.636971 3.501313 2.805369 1.096648 4.114917 4.625991 4.051587 5.844520 5.404708 6.172034 6.256380 7.118338 8.254988 8.847266 10.625792 10.052878 10.058377 11.951821 13.865419 14.470265 2.799173 2.436541 2.631634 3.826121 3.141528 1.755591 1.771121 0.000000 2.407413 14.129174 14.030669 10.169894 2.808931 2.180179 3.267648 2.813677 4.245889 1.093388 3.119677 4.547032 4.340910 5.452044 5.369727 6.773120 7.914334 9.291502 9.803525 11.971381 11.187275 11.460749 13.411728 15.547018 16.262817 3.077192 2.549942 3.096423 2.261509 3.822858 4.974561 4.761946 4.471959 0.000000 2.380523 15.101133 15.214638 11.077690 3.507806 2.149850 4.074975 4.050588 4.622537 1.094916 3.724712 5.483276 4.954834 6.376316 6.156741 7.765229 8.944248 10.353266 11.025121 13.057158 12.401683 12.403632 14.502081 16.527031 17.119962 2.502437 2.399317 4.130785 3.834475 5.121331 5.587570 4.837582 4.683584 1.760743 0.000000 5.007629 9.329855 9.331219 5.535929 2.727429 4.229233 2.170719 3.061335 2.743263 5.017548 3.406979 1.088510 3.853743 2.137088 3.379751 2.640628 3.487814 4.701526 5.297335 7.250268 6.599639 6.743679 8.655103 10.723356 11.447732 4.565857 4.861574 3.953300 3.614192 2.521025 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1.17449 0.81379 0.80360 0.19632 0.92836 0.77947 0.79040 0.07773 0.14082 0.11724 1.17433 0.81424 0.74988 0.57076 0.68908 0.97202 0.95832 0.02621 0.15668 0.11404 1.17418 0.81434 0.72670 0.67331 0.92677 0.91784 0.89352 0.20252 0.19541 0.15821 0.51416 0.23937 0.51722 0.26795 0.51506 0.26780 0.51577 0.25596 0.51510 0.25755 0.51712 0.26696 0.51353 0.25349 0.51458 0.26809 0.51505 0.20789 0.51272 0.21801 0.51903 0.22799 0.51774 0.23317 0.51757 0.22032 0.51565 0.21776 0.51363 0.20338 0.51690 0.19470 0.51755 0.25608 0.51752 0.25593 0.51161 0.27141 0.51248 0.25711 0.51250 0.25726 -1.3886 -2.0344 0.1962 2.4709 -120.0153 -151.4710 -155.0436 18.8660 8.3710 -3.0144 22.1613 -9.2944 -12.8669 18.8660 8.3710 -3.0144 207.5184 -4.3575 -11.8569 42.2399 -25.1006 121.7102 61.5077 -12.1577 -8.6890 -5.3610 -21727.1343 -1473.0911 -881.2105 1201.0299 762.5003 79.4791 -20.7595 -77.5449 23.5542 -4560.8240 -4396.7136 -409.0510 -128.8589 -5.9578 49.0152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2951999999998 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.556552 0.000000 13.826121 2.334375 0.000000 9.414584 4.145852 4.885452 0.000000 3.272487 12.474863 12.209830 8.554158 0.000000 2.866485 13.639615 13.452982 9.673076 1.563378 0.000000 2.890370 11.342034 11.304381 7.305650 1.543189 2.530744 0.000000 3.643760 13.092332 12.785865 9.210498 1.559299 2.569464 2.522179 0.000000 4.762693 12.150574 11.625940 8.467367 1.551169 2.509320 2.570727 2.524795 0.000000 1.899253 14.454942 14.448097 10.379000 2.607103 1.530854 3.168325 3.004780 3.906981 0.000000 1.826750 11.775383 12.000988 7.643850 2.588194 2.955695 1.428366 3.287244 3.884024 2.920527 0.000000 4.162383 9.971919 9.892275 5.988813 2.579345 3.766481 1.412577 3.448385 2.922501 4.570585 2.427657 0.000000 2.740723 10.951318 11.423460 6.810216 3.894787 4.329423 2.475407 4.540525 5.023405 4.227884 1.420558 2.803318 0.000000 4.660744 8.970380 9.167582 4.869995 3.905140 4.938003 2.489579 4.670538 4.333630 5.519730 2.840178 1.424702 2.446297 0.000000 4.075334 9.551082 10.047167 5.409177 4.411843 5.153124 2.868993 5.109112 5.211894 5.363171 2.455054 2.450241 1.401419 1.425986 0.000000 6.087133 7.571816 7.745127 3.518301 5.060475 6.188278 3.789862 5.781507 5.164999 6.896170 4.267292 2.482851 3.752463 1.427135 2.475985 0.000000 7.326749 6.360859 6.512564 2.403143 6.167087 7.334271 4.982334 6.853493 6.083329 8.110723 5.507849 3.622191 4.937236 2.667722 3.598461 1.240694 0.000000 8.752767 4.977463 5.103283 1.385555 7.501476 8.691532 6.382261 8.157151 7.272510 9.520308 6.935217 4.999609 6.321913 4.095292 4.953702 2.668527 1.427957 0.000000 9.612683 4.825610 4.300379 2.462955 7.918943 9.176335 7.014674 8.536011 7.427554 10.158814 7.787463 5.602184 7.372764 4.996078 6.066422 3.620437 2.482457 1.429620 0.000000 11.540603 2.392109 2.435501 2.453808 10.198651 11.406094 9.152139 10.815018 9.805533 12.294733 9.725942 7.754901 9.059612 6.886889 7.670239 5.460858 4.220718 2.792995 2.434219 0.000000 10.991833 3.703486 2.899852 2.850380 9.311943 10.565501 8.416152 9.910413 8.771006 11.559217 9.165273 7.003584 8.689234 6.353341 7.349928 4.951333 3.754125 2.443335 1.402713 1.419855 0.000000 10.768203 2.789362 3.719730 1.357773 9.801280 10.944473 8.604318 10.441101 9.609994 11.699714 8.990903 7.258969 8.167631 6.198305 6.766678 4.817543 3.638312 2.346146 2.772618 1.422124 2.436712 0.000000 13.025668 1.396340 1.258171 3.817688 11.652280 12.863948 10.631272 12.254442 11.203279 13.774278 11.212049 9.230534 10.529228 8.373378 9.135623 6.947565 5.707524 4.279825 3.787904 1.486839 2.503527 2.557131 0.000000 15.051033 1.494753 2.751271 5.639379 13.935970 15.106421 12.824389 14.544078 13.566673 15.941258 13.269771 11.448127 12.441395 10.462664 11.041721 9.060830 7.844665 6.449870 6.185499 3.770414 4.950201 4.283663 2.451249 0.000000 15.539877 2.423179 4.241097 6.205130 14.716472 15.831892 13.506276 15.342113 14.470687 16.568529 13.807787 12.172618 12.857570 11.070318 11.475691 9.718668 8.555226 7.236529 7.227914 4.802850 6.124811 4.918273 3.721273 1.524941 0.000000 3.143593 13.318364 13.184823 9.385575 2.189042 1.107024 2.701824 3.518406 2.799678 2.174100 3.045071 3.757015 4.242921 4.800510 4.989942 6.000149 7.116395 8.448396 8.964927 11.129509 10.332235 10.644859 12.575356 14.776649 15.471838 0.000000 3.824272 14.392246 14.061043 10.509898 2.184093 1.108606 3.479047 2.879591 2.618410 2.139935 4.044464 4.604384 5.429123 5.874828 6.208388 7.047819 8.142141 9.454717 9.813251 12.111735 11.185332 11.745625 13.547363 15.841533 16.632019 1.782593 0.000000 4.306579 14.013158 13.588336 10.198277 2.206786 2.781493 3.493264 1.106927 2.790997 3.222317 4.247374 4.425911 5.566248 5.714455 6.185878 6.787475 7.824374 9.093167 9.370050 11.701516 10.727215 11.401812 13.120895 15.449770 16.297235 3.823344 2.654507 0.000000 3.029169 13.424059 13.282690 9.454674 2.223479 2.892194 2.741398 1.104303 3.507129 2.746167 3.012912 3.816914 4.198800 4.822409 4.965640 6.039587 7.168624 8.514424 9.038191 11.217866 10.416378 10.725389 12.673252 14.890643 15.603363 3.853466 3.371614 1.795247 0.000000 4.442127 12.434915 12.049887 8.669392 2.197781 3.527150 2.808392 1.104832 2.733904 4.064176 3.740284 3.304216 4.789365 4.464603 5.090944 5.385839 6.353052 7.578274 7.869991 10.149605 9.211931 9.847734 11.560698 13.864553 14.706988 4.359620 3.835497 1.790558 1.780626 0.000000 5.412819 11.480775 10.850338 7.920607 2.216529 3.497823 2.890218 2.754025 1.104300 4.776376 4.303065 2.804062 5.282417 4.158753 5.234480 4.767584 5.561986 6.663105 6.695917 9.108914 8.015404 9.005737 10.480926 12.876089 13.836800 3.828081 3.647706 3.110874 3.772277 2.499254 0.000000 5.048626 11.803683 11.297939 8.176463 2.212311 2.787305 2.824837 3.507479 1.105632 4.277369 4.066974 2.971438 5.071384 4.255054 5.158706 4.991852 5.855449 7.002496 7.156237 9.487943 8.475335 9.295869 10.870419 13.208678 14.100545 2.624539 2.962945 3.821646 4.388613 3.752837 1.791307 0.000000 5.293739 13.120218 12.482410 9.517526 2.185117 2.703204 3.518601 2.776156 1.105581 4.076975 4.723405 4.014097 5.966181 5.431343 6.266222 6.256329 7.143359 8.291448 8.352002 10.756742 9.663505 10.629961 12.125873 14.515650 15.463447 3.135911 2.337650 2.584246 3.808574 3.098167 1.776206 1.790264 0.000000 2.454884 15.017137 14.952637 10.953008 2.935723 2.189873 3.701812 2.743071 4.227088 1.101491 3.541376 5.090208 4.850998 6.093299 5.976537 7.453769 8.659028 10.061856 10.654530 12.829640 12.056500 12.267352 14.306867 16.501722 17.157283 3.096149 2.454879 2.735618 2.318330 3.815185 4.986443 4.823453 4.235864 0.000000 2.431673 15.213219 15.250787 11.138615 3.554534 2.184765 4.077970 4.065802 4.691620 1.102343 3.698645 5.446282 4.876862 6.327808 6.071700 7.703465 8.915020 10.320033 10.984583 13.085419 12.376738 12.461124 14.561162 16.697375 17.290253 2.456406 2.539309 4.151790 3.821188 5.140356 5.654485 4.899369 4.761090 1.795276 0.000000 5.056021 9.754820 9.428181 5.973853 2.781728 4.105720 2.171041 3.598574 2.533938 5.152697 3.425211 1.093135 3.896166 2.162475 3.430378 2.682631 3.576128 4.810894 5.139054 7.445040 6.530518 7.146957 8.886253 11.199848 12.044058 4.123632 4.740226 4.434389 4.224525 3.265504 2.100463 2.567475 3.600200 5.601040 6.038129 0.000000 2.806658 11.509100 12.155264 7.410323 4.764684 4.967471 3.461383 5.315945 5.996051 4.566055 2.177766 3.898829 1.095635 3.440039 2.165447 4.637999 5.756704 7.086185 8.230134 9.752469 9.501160 8.754672 11.197665 12.985217 13.288835 4.863665 6.069068 6.296374 4.803153 5.648435 6.321882 6.041103 6.883090 5.173541 5.059741 4.991691 0.000000 4.910593 9.012799 9.745617 4.936194 5.506116 6.211390 3.963286 6.162633 6.271338 6.344999 3.448704 3.443993 2.172850 2.184797 1.094299 2.703722 3.568169 4.760884 6.030353 7.321959 7.203906 6.269782 8.744213 10.486322 10.798928 5.995684 7.277958 7.249262 5.962333 6.094002 6.243962 6.167547 7.337994 6.962384 6.995637 4.333579 2.501963 0.000000 9.294267 5.820068 4.993989 3.439048 7.288126 8.579902 6.556327 7.882797 6.648565 9.654515 7.491935 5.165662 7.276261 4.834092 6.070165 3.601925 2.708977 2.185738 1.093563 3.437861 2.181244 3.865271 4.681727 7.121498 8.237929 8.416348 9.127791 8.641156 8.484006 7.193170 5.858439 6.407539 7.509169 10.109622 10.498588 4.525618 8.220880 6.228995 0.000000 11.747458 4.059792 2.575833 3.944756 9.835709 11.110995 9.070944 10.402754 9.152475 12.184875 9.927782 7.667277 9.557565 7.166150 8.253504 5.805252 4.663635 3.451644 2.187419 2.172995 1.094678 3.428786 2.691588 5.071605 6.410027 10.898799 11.648337 11.146648 10.986387 9.664793 8.343718 8.862548 9.967334 12.651461 13.011946 7.070946 10.416633 8.185260 2.548074 0.000000 11.360779 2.449613 4.048980 2.086671 10.638155 11.735100 9.369133 11.278773 10.536898 12.409803 9.628147 8.068847 8.688353 6.909531 7.300235 5.591466 4.488733 3.323635 3.866719 2.183795 3.433650 1.094265 2.793325 3.858561 4.182966 11.411149 12.581457 12.270879 11.492622 10.713132 9.972647 10.213687 11.578128 12.995833 13.142926 8.053544 9.166376 6.666021 4.959041 4.340046 0.000000 15.429647 2.119379 2.663561 6.095885 14.184664 15.319640 13.127882 14.867560 13.716282 16.230223 13.636315 11.741725 12.864786 10.822310 11.470418 9.414086 8.191358 6.786991 6.385561 4.070968 5.095783 4.759822 2.689187 1.105066 2.201550 14.941009 16.013155 15.739620 15.277911 14.210058 13.042211 13.292936 14.635016 16.824931 16.957653 11.432617 13.447433 10.967342 7.251849 5.068329 4.464309 0.000000 15.450288 2.118785 2.717188 6.092785 14.230934 15.472701 13.164810 14.739228 13.840128 16.313110 13.659801 11.778492 12.873134 10.841089 11.473265 9.430966 8.206979 6.802332 6.418361 4.090709 5.134334 4.754069 2.718046 1.105161 2.201134 15.211926 16.182761 15.623598 15.093948 13.995118 13.082843 13.553082 14.763554 16.812796 17.117494 11.482479 13.447987 10.954931 7.293219 5.122652 4.436543 1.789080 0.000000 16.644660 3.395664 4.881705 7.299422 15.792352 16.913881 14.596519 16.412485 15.516683 17.665026 14.910579 13.256073 13.962780 12.167091 12.580919 10.808921 9.636590 8.301409 8.220112 5.786357 7.054107 5.999424 4.582467 2.164370 1.105267 16.549590 17.702660 17.358375 16.684999 15.762522 14.868254 15.140354 16.497460 18.252245 18.386675 13.104789 14.390227 11.901837 9.201875 7.232069 5.286863 2.551143 2.549479 0.000000 15.254002 2.677136 4.680554 6.037908 14.569300 15.709454 13.316929 15.116310 14.421794 16.365555 13.550625 12.010031 12.551275 10.857223 11.182559 9.538684 8.411993 7.149475 7.274283 4.907319 6.270514 4.823930 4.010181 2.178985 1.103376 15.399990 16.544030 16.096974 15.311120 14.466113 13.778750 14.117249 15.434536 16.916294 17.110642 11.943557 12.935530 10.458825 8.312479 6.661575 3.990092 3.115524 2.550527 1.790662 0.000000 15.235896 2.678682 4.649573 6.043566 14.526495 15.561131 13.282955 15.243920 14.305105 16.285537 13.529680 11.976427 12.545580 10.841086 11.182478 9.524514 8.399162 7.137111 7.247072 4.892412 6.240302 4.831914 3.991440 2.178245 1.103333 15.134797 16.380468 16.211982 15.495115 14.676556 13.742232 13.869721 15.313672 16.930981 16.953332 11.897873 12.937936 10.474786 8.277785 6.620713 4.023620 2.548956 3.114748 1.790727 1.790247 0.000000 0.7042803 0.0496899 0.0469810 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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 97607 LenC2= 13511 LenP2D= 41599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.86D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1414.12835838847 -1414.16806459331 -0.039706204836 -1414.42981335441 -0.261748761105 -1413.44009247135 0.989720883059 -1414.50720415551 -1.067111684154 -1414.60297447953 -0.095770324020 -1414.60512654391 -0.002152064383 -1414.60539748419 -0.000270940279 -1414.60554957546 -0.000152091269 -1414.60556730449 -0.000017729033 -1414.60580007022 -0.000232765728 -1414.60579893123 0.000001138994 -1414.60580062189 -0.000001690661 -1414.60580064826 -0.000000026374 -1414.60580071971 -0.000000071446 -1414.60580072294 -0.000000003238 -1414.60580072305 -0.000000000100 -1414.60580072312 -0.000000000077 -1414.60580072 18 1.409980365678e+03 -7.361683815397e+03 2.512401671674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211967. IVT= 292842 IEndB= 292842 NGot= 2818572288 MDV= 1798995622 LenX= 1798995622 LenY= 1798905181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46332655e-01 -8.00385642e-01 7.72011250e-02 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007131511 0.032226115 -0.001927876 -0.021429985 0.011258473 0.011298374 0.021014346 -0.020094226 -0.023335148 0.011905689 0.008634569 0.013183055 -0.001897656 -0.007762350 0.005335701 0.001486094 -0.003761445 0.000378562 0.002477606 -0.008277114 0.003092517 -0.000182308 -0.000947956 -0.003809989 0.002892122 0.001847809 0.001025156 -0.010847227 -0.016655886 0.000634046 0.004274843 0.002043635 -0.000802347 -0.013458497 -0.010384563 0.002450496 0.000754099 0.007275938 -0.001616017 0.025596587 -0.013843660 0.001000193 -0.009319312 0.024563065 -0.003755978 -0.062134837 0.009908369 0.002392459 0.058980459 -0.013488805 -0.006809430 -0.039266649 0.012232854 0.009055795 0.009806566 -0.014980839 -0.017630753 0.005075499 0.002466738 0.004288512 -0.002229546 -0.014386059 -0.019638597 -0.011823559 0.019023945 0.023293893 -0.002399197 0.002769043 0.003391337 0.027693429 -0.000725661 0.004029202 -0.007685188 0.004461288 0.004629705 0.001203723 0.004129724 0.003605677 -0.000238389 -0.007577510 -0.000176499 -0.004682567 -0.004931184 0.002473036 -0.002036300 0.002908466 -0.005264953 0.005784183 -0.000631604 -0.000285974 0.005862365 -0.001783156 -0.001793250 0.000581749 0.003900304 0.004300041 -0.005376105 -0.003888852 0.000213104 0.000946747 -0.003459064 -0.005647013 -0.004573458 0.004943695 0.000952873 0.000713438 -0.003594044 0.001930132 -0.004863077 0.003099774 -0.001001581 0.004326244 0.002537427 -0.000694907 -0.004947865 -0.000865686 -0.002263040 0.006729119 -0.002260069 -0.001898104 0.008180567 0.000436854 0.002086484 0.001963413 -0.007136796 -0.003665917 0.002651173 -0.001844094 -0.007580396 0.006272754 -0.001060563 -0.000302950 0.000312096 0.006526418 -0.001048203 -0.000961675 -0.002853317 0.005908575 0.062134837 0.011957194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.62966747869 -1414.62968184358 -0.000014364890 -1414.62968185522 -0.000000011636 -1414.62968187409 -0.000000018870 -1414.62968188637 -0.000000012282 -1414.62968188729 -0.000000000919 -1414.62968188736 -0.000000000069 -1414.62968188747 -0.000000000110 -1414.62968189 8 1.408378971017e+03 -7.299791042677e+03 2.482460541500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211967. IVT= 292842 IEndB= 292842 NGot= 2818572288 MDV= 1798995622 LenX= 1798995622 LenY= 1798905181 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.096042 -18.805880 -18.759291 -14.006086 -10.030474 -9.971784 -9.958015 -9.949256 -9.945410 -9.939017 -9.936331 -9.935510 -9.934811 -9.931849 -9.927419 -9.926538 -9.921795 -9.917455 -9.916879 -9.916324 -9.916084 -9.915505 -9.896702 -9.895663 -9.893573 -7.697379 -5.720527 -5.715347 -5.706961 -1.006354 -0.928566 -0.874577 -0.807516 -0.767625 -0.750263 -0.736325 -0.730293 -0.711774 -0.701735 -0.680482 -0.669926 -0.638906 -0.628488 -0.616942 -0.585036 -0.582904 -0.570355 -0.566501 -0.539434 -0.519140 -0.510742 -0.492537 -0.474345 -0.466108 -0.447989 -0.440097 -0.436779 -0.434239 -0.418101 -0.408113 -0.405753 -0.397888 -0.396189 -0.388004 -0.386960 -0.381129 -0.373941 -0.363542 -0.361415 -0.357330 -0.354065 -0.352460 -0.341521 -0.341029 -0.340227 -0.337529 -0.325981 -0.322113 -0.307748 -0.303902 -0.303627 -0.292393 -0.288267 -0.278051 -0.268268 -0.263681 -0.255755 -0.244990 -0.233042 -0.232129 -0.222775 -0.207385 -0.184997 -0.105931 -0.064345 -0.056091 -0.045838 -0.011000 -0.002127 0.005807 0.015298 0.053044 0.055177 0.069479 0.083536 0.087617 0.091231 0.095527 0.100281 0.104879 0.105785 0.111037 0.121556 0.128566 0.131701 0.136207 0.140190 0.141031 0.145306 0.150000 0.153519 0.157201 0.160945 0.162269 0.164325 0.165804 0.173368 0.176047 0.176758 0.184385 0.188045 0.190675 0.194819 0.199401 0.206437 0.214390 0.219074 0.223602 0.227225 0.231189 0.238876 0.239694 0.253394 0.255034 0.256096 0.261794 0.266724 0.269511 0.274352 0.281075 0.283435 0.284982 0.290439 0.299157 0.305009 0.312525 0.317557 0.319657 0.322087 0.331013 0.337379 0.340459 0.344246 0.347398 0.355398 0.356140 0.362849 0.367428 0.370460 0.376098 0.378672 0.383240 0.386239 0.388864 0.395501 0.397928 0.404833 0.407679 0.416483 0.421602 0.431866 0.435089 0.441744 0.442264 0.449899 0.455725 0.458013 0.462593 0.471891 0.479776 0.492832 0.496108 0.497360 0.509898 0.524433 0.532090 0.547771 0.555794 0.567930 0.574828 0.589441 0.600253 0.609747 0.621637 0.634197 0.637033 0.640453 0.647441 0.652016 0.652786 0.671592 0.705696 0.709021 0.720365 0.721010 0.750002 0.770814 0.776991 0.782480 0.814508 0.824182 0.839092 0.847248 0.864191 0.866270 0.889234 0.898988 0.914653 0.919360 0.929369 0.943607 0.950522 0.956755 0.962458 0.967352 0.971058 0.977283 1.005768 1.025132 1.039559 1.046166 1.063354 1.067684 1.069586 1.077685 1.078596 1.088619 1.092060 1.110134 1.116771 1.129429 1.151349 1.160383 1.171784 1.178725 1.188905 1.196279 1.212137 1.238928 1.261376 1.276960 1.299880 1.313792 1.329679 1.370465 1.402686 1.432618 1.454971 1.499981 1.670619 1.754121 5.127941 5.158693 5.261677 7.491125 22.269384 22.378272 22.441170 22.489484 22.503021 22.517603 22.564974 22.580454 22.591638 22.608000 22.615127 22.627835 22.644096 22.653448 22.661610 22.693502 22.714287 22.732947 22.745609 22.792850 22.850767 31.544123 41.514232 41.555574 191.753364 121.095986 29.115643 29.117165 22.045811 15.955993 15.955452 15.959744 15.954489 15.953965 15.956993 15.954230 15.959882 15.953080 15.954264 15.954406 15.953942 15.949204 15.954094 15.952828 15.954385 15.957246 15.952361 15.956564 15.956060 15.956307 18.392407 17.452261 17.460660 17.472258 2.479670 2.805658 1.822333 1.481628 1.461533 1.717375 1.684122 1.707746 1.601833 1.572675 1.655085 1.706399 1.747091 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22733 0.97811 1.00721 1.07799 0.86373 1.78932 1.79640 1.80960 0.21210 0.21134 0.20946 0.58589 0.67259 0.83849 0.31545 0.56511 0.90245 1.13240 0.85927 0.95060 0.90195 1.01381 1.14499 1.25527 0.21497 0.33929 0.46896 1.13253 0.85916 0.97489 0.86200 1.26119 1.09186 1.02128 0.40100 0.27028 0.38578 1.15982 0.83020 0.89322 0.76839 0.95609 1.12440 0.82289 -0.06638 0.24293 0.27904 1.17437 0.81394 0.72100 0.53432 0.85498 0.85639 0.85648 0.03076 -0.00980 -0.01902 1.17430 0.81418 0.72296 0.63416 0.87678 0.88309 0.89701 0.12522 0.12112 0.16464 1.17438 0.81383 0.74944 0.41683 0.91328 0.89156 0.77855 -0.23322 -0.29407 0.20189 1.17426 0.81426 0.72317 0.71760 0.91691 0.92448 0.86076 0.22741 0.23751 0.13772 1.17425 0.81424 0.72358 0.72377 0.91666 0.87394 0.91551 0.21440 0.17666 0.22439 1.17434 0.81416 0.71721 0.79684 0.88286 0.81123 0.94239 0.17722 0.11363 0.28215 1.17442 0.81382 0.73367 0.77885 0.84200 0.93513 0.79076 0.03912 0.07024 0.27213 1.17436 0.81381 0.74772 0.61757 0.91642 0.94029 0.75958 0.12902 0.22244 0.24949 1.17435 0.81405 0.75016 0.53903 0.91409 0.93469 0.77456 -0.03714 0.14148 0.23817 1.17428 0.81394 0.75279 0.41342 0.89104 0.92971 0.81452 -0.10196 -0.30953 0.21918 1.17440 0.81397 0.75337 0.57831 0.93192 0.92288 0.75111 0.13065 0.12965 0.23342 1.17448 0.81368 0.75781 0.33593 0.96190 0.81591 0.77887 -0.00335 0.25831 0.19152 1.17443 0.81375 0.75350 0.30970 0.94999 0.80980 0.81407 0.00657 0.20206 0.19308 1.17438 0.81394 0.76847 0.40216 0.89629 0.90245 0.78049 -0.04605 0.00509 0.22339 1.17438 0.81401 0.75387 0.53309 0.93406 0.92151 0.75990 0.05946 0.11354 0.24010 1.17432 0.81394 0.75325 0.45237 0.88916 0.92894 0.80181 -0.08570 -0.20749 0.24152 1.17442 0.81399 0.75721 0.56451 0.92895 0.95467 0.71604 0.01649 0.14695 0.21082 1.17443 0.81396 0.76638 0.56269 0.88919 0.96061 0.72791 0.18057 0.19902 0.20312 1.17459 0.81383 0.80217 0.24581 0.90658 0.81043 0.73791 0.06903 0.08623 0.17449 1.17444 0.81421 0.75097 0.59904 0.65631 0.93900 0.97783 0.03333 0.08024 0.19725 1.17422 0.81436 0.72599 0.68321 0.91744 0.86757 0.93601 0.19691 0.12711 0.23032 0.51151 0.25113 0.51159 0.27215 0.51076 0.27592 0.51142 0.24297 0.51034 0.26481 0.51287 0.27274 0.51008 0.26211 0.51114 0.26906 0.51282 0.21382 0.51044 0.21632 0.51658 0.22898 0.51385 0.23760 0.51315 0.22453 0.51274 0.23380 0.50921 0.21252 0.51268 0.20857 0.51263 0.25683 0.51295 0.25730 0.50722 0.28010 0.50861 0.26009 0.50859 0.26006 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 S O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.196382 -0.281534 -0.259982 -0.010614 0.186582 -0.413465 0.587527 -0.734076 -0.757403 -0.712021 -0.450115 -0.570711 -0.243456 0.402603 -0.419690 -0.085072 -0.026957 0.079391 -0.303921 0.237892 -0.284051 -0.477880 0.178924 -0.222629 -0.673133 0.237359 0.216267 0.213326 0.245608 0.224852 0.214392 0.227813 0.219794 0.273353 0.273239 0.254443 0.248554 0.262325 0.253460 0.278272 0.278747 0.230539 0.229748 0.212678 0.231294 0.231347 0.00000 -1.14579569e+00 -6.99143782e-01 1.75772909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9123 -1.7770 0.4468 3.4408 -111.0491 -152.5970 -157.0615 24.2046 -2.0063 0.3544 29.1867 -12.3611 -16.8256 24.2046 -2.0063 0.3544 192.9044 17.0000 -78.2605 14.5222 42.4662 18.4606 62.4666 -0.9009 -29.3734 6.1897 -21911.1143 -1878.6052 -429.4515 1623.5754 -398.2346 121.7147 -2.1259 -394.0609 -4.0626 -4983.6942 -4460.2518 -412.7009 54.6434 -138.5459 43.0361 0 -1414.6296819 7.922E-9 1.203E-5 21.6996171,-9.1901901,-12.509427,17.9955277,-1.4915982,0.2634509 C01 [X(C21H21N1O2S1)] -1.1457957 -0.6991438 0.1757729 @ 0.000015995 -0.000001853 0.000011878 -0.000054183 0.000001867 0.000001115 -0.000009520 0.000011636 -0.000000819 -0.000025224 -0.000015519 -0.000000567 -0.000027910 -0.000003968 0.000008386 0.000004835 0.000001085 -0.000013684 0.000025382 0.000020015 -0.000011592 0.000002355 0.000002558 0.000012357 0.000006970 -0.000003898 0.000008827 -0.000004888 0.000009820 0.000003647 -0.000022427 -0.000022528 -0.000011961 0.000008725 0.000007676 0.000000057 0.000000162 0.000008046 -0.000002432 -0.000019466 -0.000000961 0.000004132 0.000003273 -0.000010026 0.000000655 0.000027467 -0.000002503 -0.000001846 -0.000030481 0.000007913 0.000005795 0.000033123 0.000006403 -0.000014691 -0.000011647 0.000005515 0.000004783 -0.000012742 0.000006484 0.000004143 0.000002814 0.000004899 0.000003345 0.000024427 -0.000019559 0.000001897 0.000014844 -0.000010318 -0.000005054 0.000069845 -0.000002480 0.000010690 -0.000004920 -0.000018229 -0.000005488 0.000003499 0.000001537 0.000001389 0.000000185 0.000003249 0.000006692 -0.000001176 0.000002979 -0.000001793 -0.000005207 0.000004436 0.000001355 -0.000001700 0.000001138 0.000004477 0.000001563 0.000003387 0.000002817 -0.000002543 0.000000881 -0.000000304 0.000003697 0.000000439 0.000000056 0.000004477 -0.000005397 -0.000003616 -0.000001539 0.000002275 -0.000004346 -0.000005102 -0.000002965 0.000005348 0.000004774 0.000000533 -0.000002769 -0.000000521 0.000000345 -0.000002847 0.000002908 -0.000001148 -0.000000336 -0.000002955 0.000000031 0.000000755 -0.000004637 0.000000879 -0.000005143 -0.000006262 0.000002374 -0.000003871 -0.000008848 0.000001785 -0.000003531 -0.000000528 -0.000000495 -0.000001320 0.000002195 -0.000000899 -0.000001190 0.000000913 0.000002561 -0.000005397 330.2951999999998 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005381 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2951999999998 0 1 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2491.inp" -scrdir="/scratch/" chk=000005381-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005381 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000126 0.000022 0.088445 0.025352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.462598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1994.3218905506 300 696 300 93 93 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 46 46 46 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 0 330.2951999999998 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.556551 0.000000 13.826121 2.334375 0.000000 9.414585 4.145851 4.885452 0.000000 3.272488 12.474863 12.209831 8.554159 0.000000 2.866485 13.639614 13.452982 9.673076 1.563378 0.000000 2.890369 11.342034 11.304382 7.305650 1.543190 2.530743 0.000000 3.643760 13.092331 12.785865 9.210498 1.559299 2.569464 2.522178 0.000000 4.762693 12.150574 11.625941 8.467367 1.551169 2.509320 2.570727 2.524794 0.000000 1.899254 14.454942 14.448098 10.379001 2.607103 1.530854 3.168325 3.004780 3.906981 0.000000 1.826750 11.775383 12.000989 7.643850 2.588194 2.955694 1.428365 3.287243 3.884024 2.920527 0.000000 4.162383 9.971918 9.892276 5.988813 2.579345 3.766480 1.412577 3.448385 2.922501 4.570585 2.427657 0.000000 2.740723 10.951317 11.423460 6.810216 3.894787 4.329423 2.475407 4.540525 5.023404 4.227885 1.420559 2.803318 0.000000 4.660744 8.970380 9.167582 4.869996 3.905139 4.938002 2.489579 4.670537 4.333629 5.519730 2.840178 1.424701 2.446296 0.000000 4.075335 9.551081 10.047167 5.409177 4.411843 5.153123 2.868993 5.109111 5.211893 5.363172 2.455055 2.450241 1.401419 1.425986 0.000000 6.087133 7.571816 7.745127 3.518301 5.060475 6.188278 3.789862 5.781506 5.164998 6.896170 4.267292 2.482851 3.752462 1.427135 2.475985 0.000000 7.326749 6.360859 6.512565 2.403144 6.167086 7.334270 4.982334 6.853492 6.083328 8.110723 5.507848 3.622191 4.937236 2.667722 3.598460 1.240694 0.000000 8.752767 4.977463 5.103283 1.385555 7.501477 8.691532 6.382262 8.157151 7.272510 9.520308 6.935217 4.999610 6.321913 4.095292 4.953702 2.668528 1.427958 0.000000 9.612684 4.825609 4.300379 2.462954 7.918943 9.176335 7.014675 8.536011 7.427554 10.158815 7.787464 5.602185 7.372764 4.996079 6.066422 3.620437 2.482457 1.429619 0.000000 11.540602 2.392109 2.435502 2.453807 10.198650 11.406093 9.152139 10.815017 9.805532 12.294733 9.725941 7.754900 9.059611 6.886888 7.670238 5.460857 4.220718 2.792994 2.434219 0.000000 10.991833 3.703485 2.899852 2.850379 9.311943 10.565501 8.416152 9.910412 8.771006 11.559218 9.165273 7.003585 8.689233 6.353341 7.349928 4.951333 3.754125 2.443335 1.402713 1.419855 0.000000 10.768203 2.789362 3.719731 1.357773 9.801280 10.944472 8.604318 10.441100 9.609993 11.699714 8.990903 7.258969 8.167630 6.198305 6.766678 4.817543 3.638312 2.346145 2.772617 1.422124 2.436712 0.000000 13.025668 1.396339 1.258171 3.817687 11.652280 12.863948 10.631272 12.254441 11.203279 13.774278 11.212050 9.230535 10.529228 8.373378 9.135622 6.947566 5.707524 4.279825 3.787904 1.486839 2.503527 2.557131 0.000000 15.051033 1.494753 2.751271 5.639378 13.935970 15.106421 12.824389 14.544078 13.566673 15.941258 13.269771 11.448127 12.441395 10.462664 11.041720 9.060830 7.844665 6.449869 6.185499 3.770414 4.950201 4.283664 2.451249 0.000000 15.539876 2.423179 4.241096 6.205129 14.716472 15.831891 13.506276 15.342112 14.470686 16.568529 13.807787 12.172618 12.857570 11.070318 11.475690 9.718668 8.555226 7.236528 7.227914 4.802850 6.124811 4.918272 3.721272 1.524941 0.000000 3.143594 13.318363 13.184823 9.385575 2.189042 1.107024 2.701824 3.518406 2.799678 2.174101 3.045071 3.757015 4.242921 4.800509 4.989942 6.000148 7.116395 8.448396 8.964927 11.129508 10.332235 10.644859 12.575356 14.776648 15.471838 0.000000 3.824273 14.392246 14.061043 10.509898 2.184093 1.108607 3.479048 2.879591 2.618410 2.139935 4.044464 4.604384 5.429123 5.874828 6.208389 7.047819 8.142141 9.454718 9.813252 12.111735 11.185333 11.745625 13.547364 15.841534 16.632019 1.782594 0.000000 4.306579 14.013157 13.588336 10.198277 2.206785 2.781494 3.493264 1.106928 2.790996 3.222317 4.247373 4.425910 5.566248 5.714455 6.185878 6.787474 7.824373 9.093167 9.370050 11.701515 10.727214 11.401811 13.120895 15.449769 16.297234 3.823344 2.654507 0.000000 3.029170 13.424058 13.282690 9.454674 2.223479 2.892194 2.741398 1.104303 3.507128 2.746167 3.012912 3.816913 4.198800 4.822409 4.965640 6.039586 7.168623 8.514424 9.038191 11.217865 10.416378 10.725388 12.673251 14.890643 15.603362 3.853467 3.371614 1.795247 0.000000 4.442127 12.434915 12.049887 8.669392 2.197781 3.527150 2.808392 1.104832 2.733904 4.064176 3.740284 3.304215 4.789365 4.464602 5.090943 5.385838 6.353051 7.578275 7.869991 10.149605 9.211931 9.847733 11.560698 13.864553 14.706987 4.359620 3.835498 1.790558 1.780626 0.000000 5.412820 11.480775 10.850339 7.920608 2.216529 3.497823 2.890218 2.754026 1.104300 4.776376 4.303065 2.804062 5.282417 4.158753 5.234480 4.767583 5.561985 6.663106 6.695918 9.108913 8.015405 9.005737 10.480926 12.876089 13.836799 3.828081 3.647706 3.110874 3.772277 2.499255 0.000000 5.048627 11.803682 11.297939 8.176463 2.212311 2.787305 2.824837 3.507479 1.105633 4.277369 4.066974 2.971438 5.071383 4.255053 5.158705 4.991851 5.855449 7.002496 7.156237 9.487943 8.475335 9.295869 10.870419 13.208677 14.100544 2.624539 2.962945 3.821646 4.388612 3.752837 1.791307 0.000000 5.293739 13.120218 12.482411 9.517526 2.185116 2.703203 3.518601 2.776155 1.105582 4.076974 4.723404 4.014097 5.966180 5.431343 6.266221 6.256329 7.143359 8.291449 8.352003 10.756742 9.663505 10.629961 12.125873 14.515650 15.463447 3.135911 2.337649 2.584245 3.808573 3.098167 1.776206 1.790265 0.000000 2.454885 15.017137 14.952637 10.953008 2.935722 2.189873 3.701811 2.743071 4.227087 1.101491 3.541376 5.090207 4.850998 6.093299 5.976537 7.453769 8.659028 10.061856 10.654530 12.829639 12.056500 12.267351 14.306867 16.501722 17.157282 3.096150 2.454879 2.735618 2.318330 3.815185 4.986443 4.823453 4.235863 0.000000 2.431673 15.213218 15.250787 11.138616 3.554534 2.184764 4.077970 4.065802 4.691619 1.102343 3.698645 5.446282 4.876862 6.327807 6.071700 7.703464 8.915020 10.320033 10.984583 13.085418 12.376737 12.461124 14.561162 16.697374 17.290252 2.456406 2.539309 4.151790 3.821189 5.140356 5.654485 4.899369 4.761089 1.795276 0.000000 5.056021 9.754819 9.428181 5.973853 2.781729 4.105720 2.171042 3.598574 2.533938 5.152697 3.425211 1.093135 3.896165 2.162475 3.430377 2.682631 3.576128 4.810894 5.139054 7.445039 6.530518 7.146956 8.886253 11.199847 12.044057 4.123632 4.740227 4.434388 4.224525 3.265504 2.100464 2.567475 3.600200 5.601039 6.038129 0.000000 2.806658 11.509100 12.155265 7.410324 4.764685 4.967471 3.461382 5.315945 5.996050 4.566055 2.177766 3.898829 1.095636 3.440039 2.165447 4.637999 5.756704 7.086185 8.230134 9.752468 9.501160 8.754671 11.197665 12.985217 13.288834 4.863665 6.069069 6.296374 4.803153 5.648435 6.321882 6.041103 6.883090 5.173541 5.059742 4.991691 0.000000 4.910592 9.012799 9.745617 4.936195 5.506116 6.211389 3.963286 6.162633 6.271337 6.344999 3.448704 3.443993 2.172849 2.184798 1.094298 2.703723 3.568170 4.760884 6.030353 7.321959 7.203906 6.269782 8.744214 10.486322 10.798928 5.995684 7.277958 7.249262 5.962332 6.094002 6.243963 6.167546 7.337994 6.962384 6.995636 4.333579 2.501962 0.000000 9.294267 5.820067 4.993990 3.439048 7.288126 8.579901 6.556327 7.882796 6.648565 9.654515 7.491935 5.165662 7.276261 4.834092 6.070164 3.601925 2.708977 2.185738 1.093564 3.437861 2.181244 3.865271 4.681727 7.121498 8.237929 8.416348 9.127792 8.641155 8.484005 7.193170 5.858439 6.407539 7.509169 10.109622 10.498587 4.525617 8.220880 6.228995 0.000000 11.747458 4.059792 2.575833 3.944755 9.835709 11.110994 9.070944 10.402753 9.152475 12.184875 9.927782 7.667277 9.557564 7.166150 8.253503 5.805252 4.663634 3.451644 2.187418 2.172995 1.094677 3.428786 2.691588 5.071605 6.410027 10.898798 11.648337 11.146647 10.986386 9.664793 8.343718 8.862547 9.967335 12.651460 13.011946 7.070946 10.416633 8.185260 2.548074 0.000000 11.360779 2.449612 4.048979 2.086671 10.638156 11.735100 9.369134 11.278772 10.536899 12.409804 9.628147 8.068847 8.688353 6.909531 7.300235 5.591467 4.488733 3.323635 3.866719 2.183795 3.433649 1.094265 2.793324 3.858561 4.182966 11.411149 12.581458 12.270879 11.492622 10.713132 9.972648 10.213687 11.578128 12.995833 13.142926 8.053544 9.166377 6.666022 4.959040 4.340046 0.000000 15.429646 2.119379 2.663561 6.095885 14.184664 15.319639 13.127882 14.867559 13.716282 16.230223 13.636315 11.741725 12.864785 10.822310 11.470417 9.414086 8.191358 6.786991 6.385560 4.070968 5.095782 4.759823 2.689186 1.105066 2.201550 14.941009 16.013156 15.739620 15.277910 14.210057 13.042211 13.292936 14.635016 16.824931 16.957652 11.432617 13.447433 10.967343 7.251849 5.068329 4.464309 0.000000 15.450288 2.118785 2.717187 6.092785 14.230934 15.472701 13.164810 14.739228 13.840127 16.313110 13.659801 11.778492 12.873133 10.841089 11.473264 9.430966 8.206979 6.802331 6.418360 4.090709 5.134333 4.754069 2.718046 1.105161 2.201135 15.211925 16.182761 15.623597 15.093947 13.995118 13.082843 13.553082 14.763555 16.812795 17.117494 11.482478 13.447987 10.954931 7.293218 5.122651 4.436542 1.789080 0.000000 16.644660 3.395664 4.881705 7.299422 15.792352 16.913881 14.596520 16.412485 15.516683 17.665027 14.910580 13.256073 13.962780 12.167091 12.580919 10.808921 9.636591 8.301408 8.220112 5.786358 7.054107 5.999424 4.582467 2.164370 1.105268 16.549590 17.702661 17.358375 16.684999 15.762522 14.868254 15.140354 16.497461 18.252245 18.386675 13.104789 14.390227 11.901837 9.201875 7.232069 5.286863 2.551143 2.549479 0.000000 15.254001 2.677136 4.680553 6.037907 14.569300 15.709453 13.316929 15.116309 14.421794 16.365555 13.550625 12.010031 12.551274 10.857223 11.182558 9.538684 8.411993 7.149474 7.274283 4.907318 6.270514 4.823930 4.010181 2.178985 1.103376 15.399989 16.544030 16.096973 15.311120 14.466112 13.778750 14.117249 15.434536 16.916293 17.110642 11.943556 12.935530 10.458825 8.312479 6.661575 3.990091 3.115524 2.550527 1.790662 0.000000 15.235896 2.678682 4.649573 6.043566 14.526495 15.561131 13.282956 15.243919 14.305105 16.285537 13.529680 11.976427 12.545580 10.841086 11.182477 9.524514 8.399163 7.137110 7.247072 4.892412 6.240302 4.831915 3.991440 2.178245 1.103333 15.134797 16.380468 16.211982 15.495115 14.676556 13.742232 13.869721 15.313672 16.930980 16.953331 11.897873 12.937936 10.474786 8.277785 6.620713 4.023620 2.548956 3.114749 1.790727 1.790247 0.000000 C21H21NO2S 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 0 330.2951999999998 AuxInfo=1/0/N:25,8,9,24,16,15,21,17,19,13,6,10,12,22,14,20,18,7,11,23,5,4,3,2,1/E:(2,3)/CRV:5.2,6.3,7.3,8.2,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:46SOO1N2CCC3CCCC3C3C3C3C3C2C2C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s1s7;s7;s11;s12;s13s14;s14;s16;s4s17;s18;;s19s20;s4s20;s2s3s20;s2;s24;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s12;s13;s15;s19;s21;s22;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7042803 0.0496899 0.0469810 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= 19306 NPrTT= 97607 LenC2= 13511 LenP2D= 41599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.86D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1414.16970341973 -1414.16922969186 0.000473727868 -1414.43389395987 -0.264664268010 -1413.49512885093 0.938765108933 -1414.53896726146 -1.043838410524 -1414.62533573066 -0.086368469204 -1414.62903003730 -0.003694306634 -1414.62927677432 -0.000246737024 -1414.62944652829 -0.000169753973 -1414.62947425132 -0.000027723028 -1414.62968711005 -0.000212858732 -1414.62968293209 0.000004177966 -1414.62968809936 -0.000005167275 -1414.62968795216 0.000000147201 -1414.62968814857 -0.000000196409 -1414.62968815516 -0.000000006593 -1414.62968815551 -0.000000000348 -1414.62968815552 -0.000000000012 -1414.62968815557 -0.000000000043 -1414.62968816 19 1.408378923296e+03 -7.299791078508e+03 2.482460576505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212463. IVT= 293338 IEndB= 293338 NGot= 2818572288 MDV= 1798995126 LenX= 1798995126 LenY= 1798904685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032932959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.56D+03 4.39D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 4.80D+02 5.94D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.34D+00 1.10D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.94D-03 3.90D-03. 94 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 3.54D-07 4.92D-05. 15 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 3.49D-11 7.07D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.79D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 663 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 676.624 30.437 246.189 2.953 -2.127 134.203 1188.521 127.300 518.829 3.503 -7.661 213.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3511.900S 2017-04-14T05:03:22.000+02:00 -88.09605 -18.80588 -18.75929 -14.00609 -10.03047 -9.97178 -9.95802 -9.94926 -9.94541 -9.93902 -9.93633 -9.93551 -9.93481 -9.93185 -9.92742 -9.92654 -9.92180 -9.91745 -9.91688 -9.91632 -9.91609 -9.91550 -9.89670 -9.89567 -9.89357 -7.69738 -5.72053 -5.71535 -5.70697 -1.00635 -0.92856 -0.87458 -0.80752 -0.76762 -0.75026 -0.73632 -0.73029 -0.71177 -0.70173 -0.68048 -0.66993 -0.63891 -0.62849 -0.61694 -0.58504 -0.58290 -0.57035 -0.56650 -0.53943 -0.51914 -0.51074 -0.49254 -0.47434 -0.46611 -0.44799 -0.44010 -0.43678 -0.43424 -0.41810 -0.40811 -0.40575 -0.39789 -0.39619 -0.38800 -0.38696 -0.38113 -0.37394 -0.36354 -0.36141 -0.35733 -0.35406 -0.35246 -0.34152 -0.34103 -0.34023 -0.33753 -0.32598 -0.32211 -0.30775 -0.30390 -0.30363 -0.29239 -0.28827 -0.27805 -0.26827 -0.26368 -0.25575 -0.24499 -0.23304 -0.23213 -0.22278 -0.20738 -0.18500 -0.10593 -0.06434 -0.05609 -0.04584 -0.01100 -0.00213 0.00581 0.01530 0.05305 0.05518 0.06948 0.08353 0.08762 0.09123 0.09553 0.10028 0.10488 0.10579 0.11104 0.12156 0.12856 0.13170 0.13621 0.14019 0.14103 0.14531 0.15000 0.15352 0.15720 0.16095 0.16227 0.16433 0.16580 0.17337 0.17605 0.17675 0.18439 0.18804 0.19068 0.19482 0.19940 0.20644 0.21439 0.21908 0.22360 0.22723 0.23119 0.23889 0.23970 0.25339 0.25504 0.25610 0.26180 0.26673 0.26951 0.27435 0.28108 0.28343 0.28498 0.29044 0.29915 0.30501 0.31252 0.31756 0.31966 0.32209 0.33102 0.33738 0.34046 0.34425 0.34740 0.35541 0.35614 0.36285 0.36743 0.37046 0.37609 0.37868 0.38324 0.38623 0.38887 0.39551 0.39793 0.40484 0.40768 0.41649 0.42160 0.43187 0.43509 0.44175 0.44227 0.44990 0.45573 0.45802 0.46259 0.47189 0.47978 0.49283 0.49611 0.49736 0.50990 0.52443 0.53208 0.54777 0.55580 0.56793 0.57482 0.58944 0.60026 0.60975 0.62164 0.63420 0.63703 0.64046 0.64744 0.65201 0.65279 0.67159 0.70569 0.70903 0.72037 0.72101 0.75000 0.77082 0.77699 0.78248 0.81451 0.82418 0.83909 0.84725 0.86419 0.86627 0.88923 0.89898 0.91465 0.91936 0.92937 0.94361 0.95052 0.95676 0.96245 0.96735 0.97106 0.97729 1.00577 1.02513 1.03956 1.04617 1.06335 1.06768 1.06959 1.07768 1.07859 1.08862 1.09206 1.11015 1.11677 1.12943 1.15135 1.16038 1.17178 1.17873 1.18891 1.19628 1.21214 1.23892 1.26138 1.27696 1.29988 1.31379 1.32967 1.37047 1.40269 1.43261 1.45497 1.49998 1.67062 1.75412 5.12795 5.15869 5.26167 7.49112 22.26939 22.37827 22.44117 22.48948 22.50302 22.51760 22.56497 22.58046 22.59164 22.60800 22.61513 22.62783 22.64409 22.65345 22.66161 22.69350 22.71429 22.73295 22.74561 22.79285 22.85077 31.54412 41.51423 41.55558 191.75336 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 S O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.196369 -0.281547 -0.259997 -0.010610 0.186517 -0.413512 0.587655 -0.734079 -0.757431 -0.711917 -0.450187 -0.570717 -0.243445 0.402607 -0.419692 -0.085079 -0.026952 0.079390 -0.303937 0.237884 -0.284031 -0.477878 0.178965 -0.222638 -0.673123 0.237381 0.216271 0.213328 0.245599 0.224850 0.214395 0.227824 0.219808 0.273332 0.273224 0.254429 0.248550 0.262324 0.253462 0.278270 0.278744 0.230539 0.229744 0.212677 0.231290 0.231344 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 S O O N C C C C C C C C C C C C C C C C C C C C C 0.196369 -0.281547 -0.259997 -0.010610 0.186517 0.040140 0.587655 -0.050303 -0.095403 -0.165361 -0.450187 -0.316288 0.005105 0.402607 -0.157368 -0.085079 -0.026952 0.079390 -0.050475 0.237884 -0.005762 -0.199134 0.178965 0.237646 0.002189 0.00000 -1.13705094e+00 7.01339979e-01 -2.18273964e-01 6.76623526e+02 3.04371016e+01 2.46188681e+02 2.95295919e+00 -2.12719195e+00 1.34202735e+02 -2.6910 -0.0014 0.0008 0.0021 1.7113 4.9830 15.2179 18.2339 22.4663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4507 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