Gaussian 09 GINC-KIMIK2068 CBGUSER 000035427 EM64L-G09RevD.01 5-May-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 262.15349999999984 0 1 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29294.inp" -scrdir="/scratch/" chk=000035427.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035427 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 8 18 9 19 10 20 17 39 16 14 16 27 11 12 13 9 10 11 12 21 22 15 23 17 24 25 16 26 28 29 30 31 32 33 34 35 36 37 38 1.3634 1.4257 1.3624 1.4261 1.3624 1.4262 1.4218 0.9724 1.2267 1.4458 1.3847 1.0159 1.3854 1.3854 1.4736 1.3948 1.3948 1.395 1.3949 1.0857 1.0873 1.3412 1.0877 1.5178 1.095 1.0948 1.4907 1.0838 1.0939 1.0947 1.0935 1.0957 1.0941 1.0934 1.0946 1.0945 1.0934 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 17 14 14 16 11 11 12 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 7 7 15 6 6 6 17 17 24 13 13 16 5 5 6 4 4 4 14 14 28 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 39 16 27 27 12 13 13 9 10 10 8 11 11 8 12 12 9 21 21 10 22 22 15 23 23 17 24 25 24 25 25 16 26 26 6 15 15 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.9869 117.0206 117.022 107.4362 123.0669 117.1312 119.8013 121.3696 119.3115 119.3189 120.0038 119.9978 119.9984 120.5748 119.4149 120.0103 120.584 119.4161 119.9999 119.304 122.8369 117.8464 119.3178 121.1472 119.5349 124.5699 115.2348 120.1928 111.5578 106.4564 109.2985 110.3586 110.2522 108.8108 119.9167 123.0029 117.0617 125.6798 122.5295 111.7908 109.3963 108.1058 108.4533 110.4936 111.8066 108.49 110.0653 112.2585 107.903 110.3886 107.9746 108.1051 108.2437 110.4892 110.6608 108.6634 108.6285 110.0907 108.245 110.4818 110.705 108.642 108.6328 110.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 8 8 8 19 19 9 9 9 20 20 10 10 10 39 39 39 16 16 16 27 27 27 14 14 27 27 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 7 7 23 23 6 6 6 24 24 24 25 25 25 13 13 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 8 8 18 18 18 9 9 19 19 19 10 10 20 20 20 17 17 17 14 14 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 9 10 30 31 32 8 11 33 34 35 8 12 36 37 38 14 28 29 17 24 25 17 24 25 5 15 5 15 9 21 9 21 10 22 10 22 15 23 15 23 2 11 2 11 3 12 3 12 7 21 7 21 7 22 7 22 16 26 16 26 4 28 29 4 28 29 4 28 29 5 6 5 6 -59.9966 119.9865 96.8071 -26.5776 -145.5958 -89.9977 89.9904 179.1497 -61.9771 60.2189 -89.9963 89.992 179.576 -61.5803 60.6133 59.8802 -179.7472 -62.3052 -89.993 149.5602 32.1944 89.731 -30.7159 -148.0816 -0.0024 179.9864 -179.7193 0.2695 0.0093 -178.6633 179.9896 1.317 -0.0044 -179.9579 -179.9846 0.0618 20.006 -160.5655 -160.0133 19.4152 -0.0245 179.9875 179.9924 0.0043 0.0058 -179.9825 179.9889 0.0007 -179.9974 -1.2587 -0.0092 178.7294 -179.9891 -0.0347 -0.0007 179.9536 179.5552 1.1789 0.1533 -178.223 -61.5162 179.581 58.6368 56.6148 -62.288 176.7679 176.847 57.9442 -63.0 0.616 -179.3733 179.0869 -0.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10247 LenP2D= 32046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.88D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 82 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00295 0.00391 0.00466 0.00598 0.00760 0.00796 0.00928 0.01180 0.01372 0.01503 0.01695 0.01851 0.01914 0.01947 0.02157 0.02188 0.02231 0.02320 0.02435 0.02722 0.02815 0.02855 0.03289 0.03940 0.04485 0.05062 0.05254 0.05659 0.05999 0.09446 0.09991 0.10057 0.10395 0.10568 0.10940 0.11005 0.11482 0.12804 0.13392 0.13765 0.15143 0.15542 0.15741 0.15890 0.15930 0.15975 0.15983 0.16015 0.16191 0.16323 0.16708 0.16778 0.17121 0.18115 0.21105 0.21327 0.21890 0.22049 0.22150 0.22323 0.22636 0.23417 0.24649 0.24682 0.24972 0.25112 0.25497 0.26754 0.28738 0.30783 0.31477 0.32180 0.33194 0.33948 0.34223 0.34246 0.34287 0.34315 0.34373 0.34388 0.34440 0.34481 0.34751 0.35071 0.35119 0.35150 0.35388 0.35519 0.35585 0.36478 0.36613 0.38521 0.38976 0.40420 0.41597 0.42384 0.43797 0.45051 0.45504 0.47274 0.48422 0.48534 0.49673 0.50164 0.50838 0.52875 0.58640 0.59232 0.74565 0.85600 RFO step: Lambda=-6.63504953D-07. 1 2 3 0.00199564 0.00000388 0.00000000 0.00000265 0.00000017 0.00000017 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 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 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 2.66989 2.80963 2.67414 2.80112 2.65374 2.79772 2.77933 1.87270 2.40869 2.78501 2.63698 1.92894 2.69069 2.68419 2.77495 2.69968 2.69147 2.65249 2.66855 2.06708 2.06928 2.58270 2.07890 2.91471 2.08696 2.09045 2.81454 2.07620 2.08366 2.09271 2.08682 2.08842 2.07957 2.07970 2.09099 2.08722 2.07954 2.08269 2.09173 1.98799 2.00535 2.05077 1.88476 2.11755 2.07668 2.08341 2.06858 2.14923 2.06526 2.11715 2.09257 2.07345 2.10863 2.06094 2.11153 2.15296 2.03816 2.08865 2.10122 2.12625 2.05571 2.12061 2.10560 2.05682 2.22796 2.03816 2.01706 1.96265 1.88787 1.89663 1.90920 1.90104 1.90579 2.10075 2.12183 2.06060 2.11414 2.16335 2.00569 1.95210 1.83448 1.94609 1.91353 1.91300 1.90264 1.92621 1.91644 1.83921 1.92586 1.93115 1.92330 1.83814 1.91970 1.93686 1.91843 1.92957 1.91975 1.82959 1.93745 1.92004 1.93524 1.91682 1.92282 -1.17547 1.97141 1.02815 -1.09865 3.11352 -1.12817 2.08221 3.11479 -1.10206 1.02629 0.93476 -2.29608 3.13356 -1.05913 1.07371 1.19852 -3.00949 -0.95048 -1.43510 2.73785 0.67084 1.82012 -0.29011 -2.35712 0.05031 -3.09161 3.07784 -0.06408 0.02845 -3.10902 -3.12982 0.01589 -0.03689 3.12409 3.12057 -0.00163 0.02652 -3.11718 -3.13173 0.00777 0.00718 3.07798 -3.13965 -0.06885 -0.03686 -3.08675 3.10989 0.06000 3.09711 -0.04844 0.02442 -3.12112 -3.06355 0.05917 -0.00775 3.11497 -3.13949 0.00125 0.00418 -3.13826 -1.09823 -3.12596 1.06940 0.99972 -1.02802 -3.11584 3.08155 1.05381 -1.03400 -0.00303 3.13890 3.13939 -0.00187 0.00006 0.00000 -0.00007 0.00004 -0.00021 -0.00009 -0.00002 -0.00005 -0.00025 0.00003 0.00009 0.00000 -0.00008 -0.00005 -0.00001 0.00003 -0.00012 0.00009 -0.00002 0.00000 0.00000 -0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00009 0.00006 0.00007 0.00019 -0.00016 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00016 -0.00017 0.00001 0.00018 -0.00011 -0.00007 -0.00014 0.00009 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00008 -0.00009 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00005 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00043 -0.00022 -0.00023 -0.00001 0.00009 -0.00001 -0.00008 -0.00011 0.00003 0.00014 -0.00002 -0.00027 0.00006 -0.00005 -0.00010 0.00000 0.00023 -0.00014 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00019 -0.00005 -0.00005 -0.00008 -0.00006 -0.00004 0.00010 -0.00004 0.00000 -0.00007 -0.00010 -0.00017 0.00007 0.00016 0.00045 -0.00004 -0.00014 -0.00001 -0.00001 -0.00009 -0.00008 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00037 -0.00034 -0.00005 -0.00014 0.00016 -0.00001 0.00006 -0.00010 0.00004 0.00009 -0.00021 0.00012 -0.00003 0.00009 -0.00006 0.00006 -0.00012 0.00007 -0.00005 -0.00002 0.00005 0.00006 -0.00005 -0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00000 -0.00006 -0.00002 0.00006 0.00005 0.00014 0.00000 0.00018 -0.00014 -0.00012 -0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00010 -0.00003 0.00008 -0.00018 -0.00004 0.00015 -0.00002 0.00001 0.00018 -0.00002 0.00165 0.00174 0.00167 0.00150 0.00178 0.00071 0.00064 0.00062 -0.00017 -0.00015 0.00088 0.00101 0.00088 -0.00193 -0.00197 -0.00194 -0.00004 0.00007 0.00003 0.00108 0.00118 0.00114 0.00038 0.00001 -0.00073 -0.00111 -0.00017 -0.00012 0.00017 0.00023 0.00013 0.00028 -0.00020 -0.00004 -0.00031 -0.00054 0.00004 -0.00020 0.00004 -0.00026 0.00024 -0.00006 0.00025 0.00022 0.00005 0.00002 -0.00013 -0.00018 0.00014 0.00009 -0.00007 -0.00022 -0.00005 -0.00021 -0.00014 0.00016 0.00009 0.00039 0.00067 0.00070 0.00062 0.00053 0.00055 0.00047 0.00055 0.00058 0.00050 -0.00065 -0.00027 -0.00094 -0.00055 0.00024 0.00026 -0.00019 0.00027 -0.00009 -0.00020 -0.00002 0.00003 -0.00016 0.00009 0.00013 0.00001 0.00004 -0.00013 0.00006 0.00009 -0.00009 0.00001 0.00012 -0.00001 0.00002 -0.00005 -0.00001 0.00004 0.00002 -0.00001 0.00010 0.00000 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00005 -0.00007 0.00001 -0.00004 0.00008 -0.00047 0.00049 0.00036 -0.00019 0.00003 -0.00013 0.00001 0.00009 -0.00005 -0.00005 -0.00020 0.00010 0.00010 0.00040 -0.00024 -0.00014 0.00041 -0.00041 0.00000 0.00003 0.00014 -0.00017 -0.00008 0.00018 -0.00010 -0.00012 -0.00004 0.00016 -0.00023 -0.00003 -0.00007 0.00020 0.00011 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-0.00137 -0.00018 0.00049 -0.00045 0.00022 -0.00026 -0.00004 0.00000 0.00022 0.00086 0.00052 0.00059 0.00025 -0.00098 -0.00104 -0.00027 -0.00032 0.00053 0.00060 -0.00017 -0.00011 0.00047 -0.00018 0.00047 -0.00018 0.00044 0.00023 0.00040 0.00019 -0.00005 0.00014 0.00028 0.00047 0.00232 0.00240 0.00214 0.00212 0.00219 0.00194 0.00237 0.00244 0.00219 -0.00069 -0.00077 -0.00088 -0.00096 2.67018 2.80946 2.67373 2.80116 2.65363 2.79762 2.77930 1.87266 2.40842 2.78513 2.63724 1.92893 2.69047 2.68412 2.77497 2.69966 2.69139 2.65273 2.66853 2.06705 2.06926 2.58261 2.07885 2.91470 2.08693 2.09041 2.81445 2.07615 2.08361 2.09267 2.08680 2.08836 2.07966 2.07967 2.09094 2.08707 2.07946 2.08248 2.09187 1.98768 2.00629 2.05110 1.88443 2.11757 2.07654 2.08333 2.06859 2.14924 2.06524 2.11697 2.09266 2.07355 2.10940 2.06036 2.11133 2.15322 2.03791 2.08864 2.10131 2.12629 2.05558 2.12062 2.10557 2.05684 2.22781 2.03821 2.01717 1.96248 1.88772 1.89663 1.90934 1.90113 1.90587 2.10090 2.12175 2.06054 2.11418 2.16347 2.00553 1.95203 1.83445 1.94591 1.91355 1.91313 1.90276 1.92631 1.91656 1.83930 1.92579 1.93101 1.92319 1.83801 1.91956 1.93699 1.91835 1.92981 1.91972 1.82957 1.93753 1.91999 1.93552 1.91663 1.92271 -1.17604 1.97012 1.02932 -1.09755 3.11463 -1.12480 2.08562 3.11589 -1.10120 1.02710 0.93225 -2.29865 3.13695 -1.05537 1.07736 1.19415 -3.01389 -0.95484 -1.43596 2.73703 0.67000 1.82141 -0.28879 -2.35582 0.05101 -3.09083 3.07639 -0.06545 0.02827 -3.10853 -3.13027 0.01612 -0.03715 3.12406 3.12057 -0.00141 0.02737 -3.11666 -3.13114 0.00802 0.00619 3.07694 -3.13992 -0.06917 -0.03633 -3.08615 3.10971 0.05990 3.09758 -0.04862 0.02489 -3.12130 -3.06311 0.05939 -0.00735 3.11516 -3.13954 0.00139 0.00446 -3.13780 -1.09590 -3.12357 1.07155 1.00184 -1.02583 -3.11389 3.08392 1.05625 -1.03182 -0.00372 3.13813 3.13851 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000050 0.008186 0.001995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.928582e-07 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 8 18 9 19 10 20 17 39 16 14 16 27 11 12 13 9 10 11 12 21 22 15 23 17 24 25 16 26 28 29 30 31 32 33 34 35 36 37 38 1.4128 1.4868 1.4151 1.4823 1.4043 1.4805 1.4708 0.991 1.2746 1.4738 1.3954 1.0208 1.4239 1.4204 1.4684 1.4286 1.4243 1.4036 1.4121 1.0939 1.095 1.3667 1.1001 1.5424 1.1044 1.1062 1.4894 1.0987 1.1026 1.1074 1.1043 1.1051 1.1005 1.1005 1.1065 1.1045 1.1004 1.1021 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001 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 8 9 10 17 14 14 16 11 11 12 1 1 9 2 2 8 3 3 8 7 7 9 7 7 10 7 7 15 6 6 6 17 17 24 13 13 16 5 5 6 4 4 4 14 14 28 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 39 16 27 27 12 13 13 9 10 10 8 11 11 8 12 12 9 21 21 10 22 22 15 23 23 17 24 25 24 25 25 16 26 26 6 15 15 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.9035 114.8981 117.5007 107.9886 121.3269 118.985 119.3707 118.5208 123.142 118.3305 121.3037 119.8954 118.8002 120.8153 118.0832 120.9816 123.3554 116.778 119.6708 120.3908 121.8251 117.7837 121.5021 120.6421 117.8469 127.6528 116.7779 115.5692 112.4513 108.1669 108.669 109.3891 108.9214 109.1937 120.3644 121.5719 118.0637 121.1314 123.9511 114.9175 111.8472 105.1081 111.5026 109.6369 109.6066 109.013 110.3637 109.8037 105.379 110.3435 110.6466 110.1968 105.3175 109.9906 110.9737 109.9179 110.5562 109.9938 104.8278 111.0074 110.01 110.8808 109.8259 110.1693 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 8 8 8 19 19 9 9 9 20 20 10 10 10 39 39 39 16 16 16 27 27 27 14 14 27 27 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 1 1 9 9 2 2 8 8 3 3 8 8 7 7 23 23 6 6 6 24 24 24 25 25 25 13 13 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 8 8 18 18 18 9 9 19 19 19 10 10 20 20 20 17 17 17 14 14 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 9 10 30 31 32 8 11 33 34 35 8 12 36 37 38 14 28 29 17 24 25 17 24 25 5 15 5 15 9 21 9 21 10 22 10 22 15 23 15 23 2 11 2 11 3 12 3 12 7 21 7 21 7 22 7 22 16 26 16 26 4 28 29 4 28 29 4 28 29 5 6 5 -67.3493 112.9536 58.9085 -62.9478 178.3917 -64.6395 119.3019 178.4644 -63.1432 58.8021 53.5581 -131.5556 179.54 -60.6837 61.5191 68.67 -172.4312 -54.4586 -82.2253 156.8675 38.4365 104.2853 -16.6219 -135.0529 2.8824 -177.1362 176.3472 -3.6715 1.6302 -178.1337 -179.3254 0.9107 -2.1138 178.9974 178.7952 -0.0936 1.5192 -178.6011 -179.4346 0.445 0.4112 176.355 -179.8885 -3.9447 -2.1121 -176.8576 178.1833 3.4378 177.4511 -2.7756 1.3994 -178.8273 -175.5287 3.3901 -0.444 178.4748 -179.8793 0.0716 0.2398 -179.8093 -62.9238 -179.1046 61.2724 57.2795 -58.9013 -178.5244 176.5597 60.379 -59.2441 -0.1736 179.8457 179.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769603 0.000000 2.769660 4.789277 0.000000 10.726536 9.091234 10.380324 0.000000 8.428705 7.464742 7.402102 4.478826 0.000000 8.758028 7.129405 8.412268 2.871080 2.324521 0.000000 4.134115 3.640804 3.640860 7.096787 4.295175 4.873642 0.000000 1.363420 2.394756 2.394853 9.484011 7.065402 7.447333 2.770696 0.000000 2.388776 1.362425 3.664212 8.582804 6.499666 6.516509 2.399437 1.394789 0.000000 2.388702 3.664153 1.362411 9.291317 6.463519 7.247310 2.399546 1.394787 2.415824 0.000000 3.660942 2.380979 4.152225 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13216 0.85957 0.93149 0.89087 1.07191 1.30726 1.10609 0.25304 0.40437 0.29340 1.13214 0.85962 0.92731 0.89443 1.34199 1.03142 1.12066 0.44639 0.19717 0.33869 1.13215 0.85960 0.93105 0.88882 1.24153 1.15247 1.09515 0.37001 0.29203 0.30118 1.13228 0.85956 0.94391 0.89028 1.06548 1.25011 1.15223 0.27825 0.46319 0.39207 1.13243 0.85927 0.97028 0.83516 1.30285 1.06228 1.04703 0.43420 0.24762 0.34524 1.15915 0.83114 0.82421 0.70252 0.97066 1.01700 1.13517 0.11276 0.20394 0.45275 1.17428 0.81388 0.75800 0.36913 0.92019 0.93362 0.79125 -0.15271 -0.45648 0.19725 1.17430 0.81384 0.76726 0.29503 0.78369 0.95619 0.85578 0.04279 0.09260 0.22262 1.17431 0.81379 0.76614 0.29684 0.95595 0.79537 0.83559 -0.05468 -0.04758 0.20536 1.17432 0.81381 0.76723 0.30099 0.88599 0.85463 0.84333 -0.06219 -0.04835 0.18534 1.17427 0.81387 0.74610 0.57063 0.92481 0.94325 0.79254 0.20177 0.17585 0.24763 1.17429 0.81392 0.74777 0.57230 0.91839 0.94837 0.79015 0.19925 0.19732 0.24119 1.17441 0.81388 0.76110 0.54277 0.92242 0.92877 0.75800 0.00512 0.16784 0.19308 1.17425 0.81424 0.73757 0.59521 0.77236 0.95807 0.94192 0.05373 0.20723 0.13987 1.17433 0.81397 0.74979 0.55791 0.91277 0.90619 0.82228 0.06524 0.13938 0.25322 1.17447 0.81405 0.79022 0.18731 0.91365 0.83913 0.76920 0.10146 0.04756 0.13452 1.17435 0.81427 0.74968 0.56859 0.96687 0.87790 0.77440 0.21559 0.11204 0.06186 1.17430 0.81432 0.74975 0.66933 0.96268 0.93712 0.76119 0.18941 0.17976 0.09223 1.17430 0.81432 0.74805 0.67504 0.96157 0.90376 0.79499 0.18997 0.16322 0.11135 1.17431 0.81431 0.74872 0.67412 0.97039 0.92630 0.76214 0.19336 0.17442 0.09449 0.51738 0.22989 0.51455 0.21650 0.51419 0.21247 0.51672 0.25175 0.51150 0.24737 0.52322 0.26599 0.50052 0.19541 0.51980 0.25710 0.51962 0.25543 0.51743 0.23741 0.51699 0.27080 0.51841 0.24809 0.51723 0.24985 0.51891 0.25890 0.51703 0.24504 0.51684 0.24398 0.51906 0.26387 0.52015 0.25820 0.49904 0.17074 2.2976 -3.1084 1.8005 4.2641 -127.1633 -109.1482 -122.3340 3.3962 15.5278 11.2595 -7.6148 10.4003 -2.7856 3.3962 15.5278 11.2595 87.4789 -2.8735 -14.1059 43.5190 -26.9521 -22.4022 60.3070 1.1417 -2.2920 3.5353 -10384.9630 -1552.7500 -653.2062 -192.2215 837.4276 25.7180 57.6704 66.5383 -17.0182 -1873.6927 -1996.4742 -387.5782 207.0691 -8.3708 -20.0397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887624 0.000000 2.901379 4.960064 0.000000 11.242899 9.527101 10.746151 0.000000 8.617929 7.704742 7.387660 4.349140 0.000000 9.079858 7.434281 8.565427 3.010330 2.326157 0.000000 4.271420 3.730384 3.719327 7.323855 4.359605 4.977043 0.000000 1.412843 2.472782 2.489983 9.924336 7.209659 7.702971 2.859514 0.000000 2.476785 1.415095 3.768243 8.990930 6.675342 6.771615 2.453508 1.428608 0.000000 2.455719 3.759270 1.404298 9.679355 6.526943 7.432646 2.471416 1.424266 2.455593 0.000000 3.758912 2.417187 4.239888 7.665511 5.328817 5.375753 1.423854 2.464869 1.403638 2.838906 0.000000 3.741869 4.227054 2.398551 8.449701 5.126082 6.170387 1.420414 2.452318 2.812630 1.412134 2.444647 0.000000 5.737894 4.960248 4.874069 6.097877 2.894688 3.693191 1.468443 4.326698 3.818323 3.792639 2.543596 2.480637 0.000000 10.507714 8.906642 9.821462 2.496095 2.826256 1.473765 6.338301 9.118639 8.229499 8.759543 6.829473 7.443681 4.971848 0.000000 6.693531 5.358221 6.176011 4.964355 2.442012 2.432442 2.544834 5.300325 4.483954 5.005785 3.083888 3.782140 1.366707 3.819106 0.000000 8.120369 6.840593 7.320259 3.955280 1.274623 1.395428 3.884744 6.715445 5.965597 6.271225 4.568994 4.943575 2.478734 2.501534 1.489392 0.000000 11.152950 9.651977 10.354861 1.470757 3.348790 2.507428 7.010840 9.777169 8.950091 9.363304 7.568397 8.039440 5.638654 1.542401 4.592619 3.281444 0.000000 1.486792 3.120728 3.867221 11.470922 9.292427 9.606346 5.030119 2.430842 3.108657 3.479629 4.377487 4.648129 6.448742 11.047682 7.296640 8.729216 11.552384 0.000000 3.085137 1.482289 5.449141 10.702381 8.699633 8.420437 4.723582 3.094886 2.442511 4.408615 3.501519 5.060852 5.969935 9.872505 6.386542 7.848609 10.759318 3.560554 0.000000 2.968696 5.428026 1.480492 12.042905 8.564499 9.702776 4.830612 3.086524 4.442182 2.466567 5.154656 3.596001 6.037034 10.967894 7.308158 8.480615 11.614512 4.116582 5.528734 0.000000 4.618516 2.595458 5.333574 7.083333 5.262510 4.841754 2.206010 3.438529 2.144316 3.932036 1.093852 3.452024 2.819566 6.313556 2.841588 4.294959 7.105156 5.092441 3.670207 6.218328 0.000000 4.605939 5.321961 2.573028 8.511023 4.866848 6.296250 2.191368 3.431364 3.907419 2.153548 3.446244 1.095013 2.698229 7.434761 4.064433 4.963036 7.956269 5.513862 6.123593 3.791524 4.376464 0.000000 6.278152 5.894590 4.890226 6.265541 2.499455 3.986752 2.195947 4.894726 4.649346 4.062813 3.499788 2.651752 1.100107 5.046967 2.091882 2.610865 5.606542 7.046125 6.862578 6.081907 3.900672 2.399179 0.000000 11.099062 9.280343 10.620553 2.728557 3.852564 2.099174 7.037199 9.734030 8.738744 9.492444 7.360952 8.225041 5.750278 1.104369 4.501515 3.360399 2.174768 11.628102 10.174908 11.717279 6.718130 8.304204 5.948687 0.000000 10.709557 9.310055 9.788982 3.435890 2.571480 2.106995 6.474083 9.302837 8.521936 8.813137 7.124084 7.453964 5.054040 1.106219 4.079285 2.661182 2.170088 11.370227 10.204268 10.884304 6.725322 7.319060 4.939626 1.801841 0.000000 6.597957 4.824260 6.563616 5.025323 3.390605 2.611019 2.847999 5.269980 4.210742 5.272322 2.844311 4.240597 2.155767 4.083952 1.098678 2.228239 4.916724 7.103585 5.849521 7.630792 2.231724 4.750298 3.091840 4.542136 4.543246 0.000000 8.892351 6.973972 8.711013 3.261199 3.232200 1.020751 5.014883 7.562412 6.488555 7.482627 5.136315 6.327885 3.929437 2.161452 2.566325 2.094363 3.161953 9.358707 7.930150 9.804740 4.426437 6.621300 4.465053 2.334842 2.934999 2.295011 0.000000 12.221413 10.727508 11.343736 2.055304 4.151589 3.448450 8.045395 10.837706 10.022331 10.385283 8.633681 9.039513 6.644250 2.176660 5.620694 4.245716 1.102627 12.644358 11.807633 12.591874 8.167133 8.897196 6.535541 2.498520 2.501943 5.959290 4.079216 0.000000 10.751829 9.505955 9.733397 2.140911 2.821761 2.777100 6.603596 9.376552 8.683054 8.840517 7.321889 7.495913 5.214034 2.179839 4.375526 3.064820 1.107416 11.150993 10.664361 11.035063 7.006337 7.305188 5.020646 3.089914 2.496413 4.898892 3.594974 1.799378 0.000000 2.138384 2.444955 4.633992 10.985558 9.157578 9.208207 4.981013 2.707396 2.838828 3.952078 4.075509 4.913571 6.343938 10.666455 7.009261 8.463683 11.177305 1.104298 3.049884 5.009481 4.585866 5.881844 7.077883 11.171235 11.077960 6.663551 8.859713 12.277167 10.861680 0.000000 2.131962 3.798491 3.629320 11.240636 9.085353 9.549284 5.000375 2.729608 3.517564 3.414620 4.576762 4.500722 6.340736 10.952485 7.250180 8.614387 11.325493 1.105143 4.499641 4.138100 5.352989 5.242049 6.833617 11.607417 11.275141 7.164133 9.383019 12.412014 10.840617 1.813658 0.000000 2.071085 3.904400 4.484795 12.561495 10.354854 10.675741 6.058904 3.325953 4.064220 4.326218 5.393548 5.595052 7.496917 12.121976 8.359955 9.799971 12.647705 1.100462 4.006633 4.415585 6.087141 6.415502 8.072309 12.687079 12.432965 8.151850 10.410407 13.739369 12.249005 1.813142 1.808898 0.000000 3.883260 2.066450 6.442555 11.130231 9.485081 8.994022 5.637978 4.054472 3.333043 5.420188 4.321713 6.067807 6.824728 10.439737 7.104397 8.551091 11.307549 4.024257 1.100528 6.506836 4.296106 7.146350 7.772752 10.661912 10.852624 6.444758 8.407664 12.354487 11.280622 3.319571 4.998492 4.324237 0.000000 3.749524 2.131424 5.708473 10.490071 8.349658 8.027845 4.634818 3.502405 2.748896 4.616094 3.485763 5.074908 5.750468 9.441550 6.090571 7.494892 10.453313 4.493050 1.106505 5.747385 3.551844 6.090893 6.637557 9.691839 9.708306 5.555588 7.535884 11.464703 10.415013 4.073607 5.382094 4.970405 1.806992 0.000000 2.403569 2.142231 4.944371 11.486681 9.201625 9.160539 5.022170 2.834589 2.730837 4.134299 3.993060 5.048671 6.382399 10.612388 6.991694 8.460921 11.476574 3.029226 1.104507 4.794290 4.409770 6.057324 7.164590 10.986648 10.877749 6.588074 8.753668 12.530002 11.298916 2.823095 4.053728 3.279870 1.812377 1.811087 0.000000 3.865816 6.455569 2.058326 12.739391 9.175574 10.482190 5.683409 4.077478 5.462589 3.338282 6.131166 4.351736 6.798207 11.697082 8.116211 9.208893 12.270728 4.816727 6.582389 1.100444 7.211809 4.329783 6.708139 12.498923 11.569335 8.520712 10.652877 13.224948 11.620335 5.798504 4.677510 5.000368 7.531187 6.835734 5.805108 0.000000 2.268816 4.973467 2.139247 12.447795 9.199802 10.128628 5.175174 2.865886 4.231243 2.779547 5.203027 4.111516 6.513472 11.459643 7.704854 8.982201 12.125829 3.364935 4.927209 1.102112 6.215858 4.537554 6.719490 12.153007 11.458278 7.881817 10.126390 13.137726 11.601655 4.302094 3.572313 3.484176 5.817518 5.282547 4.065773 1.813886 0.000000 3.493835 5.597557 2.130394 12.024946 8.364214 9.509840 4.815840 3.415435 4.594092 2.772417 5.182048 3.662839 5.933163 10.740062 7.173302 8.298757 11.504578 4.834336 5.538953 1.106894 6.200147 3.811339 5.954401 11.453320 10.579316 7.516065 9.622932 12.449170 10.971347 5.612780 5.007632 5.153993 6.568674 5.545792 4.853607 1.806224 1.811383 0.000000 10.369396 8.649655 9.975230 0.990991 4.091968 2.728377 6.563762 9.076387 8.135261 8.886322 6.843022 7.708176 5.428133 2.735411 4.317442 3.532232 2.011324 10.542408 9.868080 11.284333 6.264646 7.839273 5.692199 3.102027 3.725719 4.311988 2.862040 2.876059 2.363307 10.042029 10.305360 11.630576 10.284295 9.717783 10.644325 11.994067 11.644714 11.317388 0.000000 0.6755441 0.1102548 0.1001881 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10028 LenP2D= 31330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.090078519479 -974.057108316966 0.032970202512 -974.310739874589 -0.253631557622 -974.377539619396 -0.066799744807 -974.438973691931 -0.061434072535 -974.442207241947 -0.003233550016 -974.442478872219 -0.000271630272 -974.442617115922 -0.000138243703 -974.442624101688 -0.000006985766 -974.442658268897 -0.000034167209 -974.442661851890 -0.000003582993 -974.442660145207 0.000001706683 -974.442662450688 -0.000002305481 -974.442662506370 -0.000000055683 -974.442662508952 -0.000000002582 -974.442662509013 -0.000000000060 -974.442662509027 -0.000000000014 -974.442662509 17 9.715212639914e+02 -5.311513839748e+03 1.849217051847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.03946893e-01 -1.22292856e+00 7.08376557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 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 0.023093509 0.014277519 -0.016656194 0.006097222 -0.023439068 0.030343949 0.021203345 0.016914279 -0.024543441 -0.015731947 -0.017577844 0.025256111 -0.025184273 0.048477805 -0.025265974 -0.000510766 -0.002120607 0.002615018 -0.040734204 0.004486931 -0.005931616 0.002073031 -0.004491132 0.003152537 -0.024533135 0.009759990 -0.009036051 -0.014297119 0.003118933 0.000874020 0.011656750 -0.018261908 0.004129620 0.008514262 0.010917203 -0.003719926 0.025752109 0.005935784 0.000064614 -0.005733150 0.002067477 -0.011604867 -0.020274682 -0.000697269 -0.001065429 0.031535256 -0.044583709 0.022986099 -0.005399247 0.010624216 -0.008751447 0.012616749 -0.012492787 0.016833390 0.006587590 -0.009319784 -0.013445381 0.004622086 0.006332036 0.011918130 -0.004336291 -0.003061870 -0.000691553 -0.000857376 0.004815782 -0.001042310 -0.007601989 0.005832810 -0.001636722 -0.007876028 -0.004215179 -0.000134725 -0.000424336 0.003578053 -0.006031223 0.004529263 -0.007628984 0.004192358 0.004987698 -0.002880502 -0.001405168 -0.005760981 -0.001159524 0.001139066 0.002736048 0.010885721 -0.006460111 -0.002625106 -0.007687339 0.002714708 -0.005914226 -0.001008405 0.004430830 0.006494645 0.004233198 -0.000096156 0.000620181 -0.004245845 0.003956944 -0.005728190 -0.000495547 -0.007695539 0.005872657 0.003392017 -0.006361083 0.003577709 0.002860224 -0.003305447 -0.007511875 0.003452490 0.006172265 0.002657931 -0.004895673 0.008174258 0.015806882 -0.001699491 0.005926442 0.048477805 0.013004520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.477610083786 -974.477650707451 -0.000040623665 -974.477650388734 0.000000318717 -974.477650973882 -0.000000585148 -974.477651047568 -0.000000073686 -974.477651064912 -0.000000017344 -974.477651066213 -0.000000001301 -974.477651066332 -0.000000000120 -974.477651066326 0.000000000006 -974.477651066 9 9.698920673309e+02 -5.247190789246e+03 1.818327405348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795906 -18.790416 -18.786082 -18.754769 -18.727093 -14.030701 -10.000010 -9.972691 -9.972544 -9.972075 -9.950096 -9.948229 -9.940412 -9.938795 -9.935072 -9.930103 -9.921144 -9.915236 -9.913971 -9.912610 -0.978777 -0.960736 -0.950390 -0.940482 -0.921042 -0.841189 -0.790317 -0.732825 -0.696063 -0.693045 -0.671271 -0.650062 -0.627592 -0.622162 -0.594685 -0.562581 -0.549686 -0.532433 -0.512950 -0.480557 -0.477537 -0.459288 -0.454606 -0.446080 -0.435990 -0.429363 -0.424224 -0.412804 -0.410017 -0.402060 -0.397390 -0.391101 -0.389034 -0.381955 -0.366115 -0.360591 -0.353859 -0.349849 -0.344507 -0.340542 -0.337011 -0.323227 -0.312341 -0.306146 -0.302287 -0.273253 -0.268028 -0.258286 -0.234230 -0.230613 -0.229267 -0.209772 -0.207743 -0.200735 -0.197578 -0.093909 -0.042414 -0.020578 0.014180 0.033853 0.039964 0.044564 0.053177 0.060648 0.081736 0.095603 0.100106 0.105248 0.110597 0.116589 0.119426 0.126423 0.130523 0.138810 0.141904 0.148545 0.153681 0.156132 0.164463 0.168687 0.170504 0.174395 0.178462 0.179919 0.188232 0.194035 0.196377 0.203506 0.213785 0.216845 0.226170 0.229338 0.232873 0.245130 0.254794 0.257277 0.266735 0.270196 0.274465 0.276999 0.281347 0.291881 0.297142 0.301846 0.307785 0.311042 0.316437 0.325080 0.330569 0.334618 0.343538 0.351161 0.354820 0.360634 0.369902 0.373342 0.390564 0.396991 0.400074 0.406156 0.417282 0.426323 0.431519 0.437135 0.445335 0.458743 0.475802 0.487571 0.494598 0.512452 0.517252 0.533716 0.537145 0.551730 0.567286 0.580548 0.589424 0.597912 0.618948 0.631450 0.655804 0.675657 0.687136 0.696126 0.738949 0.752711 0.758975 0.774836 0.786304 0.787575 0.812857 0.822077 0.834341 0.840109 0.848201 0.864926 0.868862 0.880268 0.890316 0.897510 0.903061 0.920742 0.927179 0.936880 0.952571 0.961981 0.977459 1.000718 1.011922 1.041083 1.049242 1.059710 1.072339 1.078979 1.095195 1.100440 1.109589 1.113627 1.120784 1.130614 1.136688 1.145689 1.161854 1.167281 1.176102 1.191030 1.206122 1.244872 1.276526 1.313914 1.392214 1.409201 1.469910 1.620150 1.704053 1.715860 1.741294 1.766575 22.263690 22.449085 22.479463 22.507124 22.518682 22.522086 22.526422 22.571781 22.601576 22.626895 22.653379 22.716325 22.743578 22.787840 31.492975 41.476035 41.533014 41.550003 41.566911 41.571543 29.117542 29.117507 29.117286 29.119352 29.117819 22.045927 15.957712 15.955736 15.954955 15.955093 15.958474 15.958517 15.958479 15.959928 15.958299 15.954658 15.953905 15.953764 15.952859 15.953140 2.410146 2.537651 2.650093 2.411053 2.544542 2.150825 1.582733 1.640670 1.713704 1.666862 1.655927 1.630715 1.630458 1.649585 1.680190 1.633101 1.644738 1.629522 1.548408 1.434308 1.384495 1.667840 1.504983 1.560230 1.440203 1.536599 1.250394 1.276251 1.264810 1.222900 1.407858 1.248551 1.323124 1.232665 1.465822 1.513447 1.398608 1.379465 1.387275 1.480076 1.432500 1.710018 1.886768 1.724732 1.602447 2.016264 1.989752 2.034226 1.855605 2.174880 2.138155 2.071888 1.781187 2.325381 1.790450 1.589655 1.618041 1.895975 2.033854 1.412305 1.821119 1.928646 2.015254 1.425508 1.652323 1.311674 1.532316 1.332966 1.525275 1.243663 1.291930 1.357641 1.708260 1.401882 1.288508 1.385073 1.268967 1.335001 1.297843 1.510585 1.553241 1.567981 1.058737 1.317420 1.596611 1.758452 1.840386 1.849611 1.542740 1.523716 1.513894 1.655021 1.411157 1.394945 1.713301 1.530636 1.366104 1.204775 1.528852 1.470165 1.485089 1.767333 1.547956 1.855836 1.910844 1.754821 1.824676 1.579771 2.031667 1.749468 2.042102 2.014641 1.699719 2.214327 1.934753 1.749462 1.908779 2.090910 2.085402 2.046885 2.250801 2.164750 1.984196 1.980464 1.750571 2.264455 1.598054 2.499410 1.777624 1.652089 2.151711 2.754608 2.295642 2.139966 2.069460 2.414038 2.279564 2.816496 1.939927 2.607201 2.545284 2.328472 2.304033 2.953477 2.515727 2.248326 2.670164 2.452852 2.606706 2.669551 2.505632 2.738155 2.774143 2.614513 2.813517 3.025720 2.959066 2.824630 2.676756 2.918871 3.024551 2.847100 2.747467 2.824136 2.858539 2.755713 2.707030 2.772545 2.711422 2.919010 2.781662 2.701415 2.675110 2.788367 2.681688 2.634045 2.876821 2.654723 2.694664 2.758165 2.795414 2.744808 2.696120 2.695759 2.740349 2.838724 2.880805 2.946032 2.829683 2.811300 2.856657 3.038007 3.497258 4.790192 5.375472 5.168620 5.382734 5.446399 57.408710 57.407298 57.408980 57.392930 57.403860 57.391688 57.393063 57.408054 57.380245 57.402305 57.391893 57.400656 57.397728 57.382482 80.073602 105.852925 105.843292 105.840921 105.840773 105.843859 9.698920673309D+02 PT29287.900S Fri May 5 17:18:53 2017 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 O O O O O N 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 -0.250164 -0.289812 -0.263985 -0.427348 -0.236364 -0.409305 0.651588 -0.004098 0.258907 0.284898 -0.590718 -0.602949 -0.267381 -0.394467 -0.395064 0.228419 -0.315556 -0.530091 -0.536576 -0.532559 0.252736 0.268949 0.273339 0.231530 0.241131 0.210790 0.304066 0.223099 0.224951 0.245155 0.212210 0.233498 0.232919 0.222194 0.237923 0.239180 0.217076 0.221655 0.330225 0.00000 -14.03070 -10.00001 -9.97269 -9.97254 -9.97208 -9.95010 -9.94823 -9.94041 -9.93880 -9.93507 -9.93010 -9.92114 -9.91524 -9.91397 -9.91261 -0.97878 -0.96074 -0.95039 -0.94048 -0.92104 -0.84119 -0.79032 -0.73283 -0.69606 -0.69305 -0.67127 -0.65006 -0.62759 -0.62216 -0.59468 -0.56258 -0.54969 -0.53243 -0.51295 -0.48056 -0.47754 -0.45929 -0.45461 -0.44608 -0.43599 -0.42936 -0.42422 -0.41280 -0.41002 -0.40206 -0.39739 -0.39110 -0.38903 -0.38195 -0.36612 -0.36059 -0.35386 -0.34985 -0.34451 -0.34054 -0.33701 -0.32323 -0.31234 -0.30615 -0.30229 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13232 0.85943 0.93756 0.92198 1.04077 1.30417 1.08309 0.28785 0.42675 0.31391 1.13234 0.85941 0.94059 0.91802 1.21630 1.05101 1.15727 0.36466 0.28534 0.38182 1.13232 0.85942 0.94236 0.90636 1.07645 1.14077 1.21119 0.24287 0.35157 0.42328 1.13238 0.85949 0.94771 0.90718 1.08962 1.14319 1.19850 0.33311 0.40349 0.43504 1.13251 0.85921 0.97143 0.85932 1.29161 1.04038 1.04606 0.44812 0.23711 0.39730 1.15919 0.83113 0.82342 0.72234 0.96077 0.97233 1.16791 0.12789 0.14473 0.50378 1.17435 0.81393 0.75651 0.41370 0.91041 0.91748 0.78075 -0.13109 -0.45917 0.21135 1.17437 0.81390 0.75873 0.36471 0.76313 0.93170 0.85517 0.01072 0.06351 0.22786 1.17442 0.81385 0.76461 0.35092 0.93892 0.77221 0.82742 -0.10203 -0.02860 0.21008 1.17442 0.81386 0.76484 0.36645 0.89645 0.82506 0.81672 -0.09024 -0.00290 0.19905 1.17431 0.81394 0.74415 0.59242 0.91190 0.93370 0.78986 0.19861 0.16103 0.24497 1.17435 0.81395 0.74783 0.59851 0.90500 0.94330 0.77696 0.20674 0.16226 0.25118 1.17443 0.81391 0.76086 0.55336 0.91440 0.96653 0.71216 -0.01712 0.17214 0.21257 1.17432 0.81427 0.73715 0.60506 0.76472 0.95891 0.91387 0.05554 0.21363 0.12349 1.17435 0.81399 0.74660 0.56913 0.90162 0.92663 0.79253 0.06305 0.12011 0.27576 1.17455 0.81406 0.78934 0.22832 0.89960 0.84545 0.74133 0.07937 0.02130 0.16767 1.17443 0.81429 0.74745 0.59243 0.95828 0.80580 0.81557 0.21008 0.09683 0.09933 1.17438 0.81429 0.74737 0.69885 0.96186 0.92578 0.73503 0.19935 0.17602 0.09107 1.17438 0.81431 0.74687 0.69631 0.85795 0.95297 0.81493 0.14688 0.19395 0.12915 1.17438 0.81431 0.74839 0.69287 0.76792 0.98262 0.87609 0.10570 0.20145 0.15878 0.51263 0.23968 0.50996 0.22533 0.50843 0.21597 0.51291 0.26507 0.50670 0.25563 0.51606 0.27595 0.49713 0.20188 0.51612 0.26328 0.51211 0.25270 0.50928 0.23332 0.51207 0.25312 0.51406 0.25681 0.51387 0.25466 0.51262 0.26405 0.50949 0.23782 0.51391 0.25422 0.50818 0.23091 0.51274 0.27139 0.48911 0.17323 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 O O O O O N 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 -0.307826 -0.306756 -0.286591 -0.449705 -0.283073 -0.413504 0.611780 0.036201 0.278188 0.236298 -0.564884 -0.580079 -0.263243 -0.360966 -0.383782 0.239004 -0.314483 -0.524002 -0.527695 -0.522498 0.247688 0.264715 0.275593 0.222023 0.237669 0.207991 0.300992 0.220597 0.235188 0.257397 0.234817 0.229123 0.231476 0.223334 0.252692 0.231867 0.260913 0.215880 0.337659 0.00000 1.91485634e+00 -1.34013868e+00 -6.82552657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8671 -3.4063 -1.7349 6.1888 -116.4243 -117.7337 -118.1453 2.5638 9.6752 2.3833 1.0101 -0.2993 -0.7108 2.5638 9.6752 2.3833 278.9406 -9.2862 -59.3057 53.4472 3.5552 -99.6506 43.6433 -4.2349 -40.9946 -29.1944 -11702.9457 -1586.9770 -522.7850 -428.5765 693.2272 -26.6230 41.1845 -89.2617 11.8184 -2101.9997 -2001.9469 -363.7768 110.7565 -90.5716 -56.9965 0 -974.4776511 5.237E-9 6.515E-5 0.7509895,-0.2225085,-0.5284811,1.906149,7.1932777,1.7719451 C01 [X(C14H19N1O5)] 1.9148563 -1.3401387 -0.6825527 @ 0.000041820 0.000094326 0.000064021 -0.000120006 0.000106599 -0.000124602 -0.000076101 -0.000080612 -0.000060975 0.000034686 0.000051915 0.000072835 0.000059430 -0.000241405 -0.000010616 -0.000026158 -0.000090257 0.000035781 0.000040498 -0.000063829 0.000022682 -0.000098851 0.000058627 -0.000117142 0.000174888 -0.000102368 0.000112897 0.000137701 0.000071088 0.000016966 -0.000105933 0.000096830 0.000060443 -0.000024670 -0.000032423 -0.000018511 -0.000054350 -0.000028010 -0.000039143 -0.000044478 -0.000003178 -0.000048569 0.000051076 0.000022471 -0.000001761 0.000003863 0.000326923 0.000020466 -0.000009395 0.000023681 0.000015685 -0.000042841 0.000001257 -0.000045655 0.000067505 -0.000030493 0.000036554 0.000035787 -0.000132721 0.000161986 -0.000001180 0.000000767 -0.000013636 0.000002321 -0.000004084 -0.000003641 0.000003407 -0.000010963 0.000001055 0.000009915 0.000012450 -0.000005671 0.000019757 0.000000045 0.000016909 0.000004741 0.000009096 0.000016839 -0.000001154 0.000003170 -0.000016269 0.000005825 -0.000044169 -0.000012825 -0.000013494 -0.000015326 -0.000000390 0.000019901 0.000030666 0.000027284 0.000008326 -0.000024024 -0.000007646 0.000036173 -0.000000596 0.000021312 -0.000012264 -0.000002320 -0.000010006 0.000002440 -0.000007357 0.000018515 -0.000012861 -0.000018475 -0.000034110 -0.000009778 -0.000019590 -0.000002171 -0.000067628 0.000051659 -0.000025743 -0.000009097 0.000011757 -0.000055399 -0.000029819 -0.000021127 -0.000067748 262.15349999999984 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000035427 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5312.inp" -scrdir="/scratch/" chk=000035427-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035427 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000072 0.049678 0.015074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.294556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.4936393702 238 556 238 75 75 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 39 39 39 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 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887625 0.000000 2.901379 4.960064 0.000000 11.242900 9.527101 10.746151 0.000000 8.617930 7.704742 7.387660 4.349140 0.000000 9.079859 7.434281 8.565427 3.010330 2.326157 0.000000 4.271421 3.730384 3.719328 7.323855 4.359605 4.977042 0.000000 1.412843 2.472782 2.489983 9.924336 7.209659 7.702972 2.859515 0.000000 2.476786 1.415095 3.768243 8.990930 6.675343 6.771615 2.453508 1.428609 0.000000 2.455720 3.759270 1.404299 9.679354 6.526943 7.432646 2.471416 1.424267 2.455593 0.000000 3.758912 2.417186 4.239888 7.665511 5.328818 5.375753 1.423853 2.464869 1.403638 2.838905 0.000000 3.741869 4.227053 2.398551 8.449702 5.126083 6.170388 1.420415 2.452317 2.812629 1.412133 2.444646 0.000000 5.737894 4.960248 4.874069 6.097877 2.894688 3.693191 1.468442 4.326698 3.818323 3.792639 2.543597 2.480637 0.000000 10.507714 8.906642 9.821462 2.496095 2.826255 1.473765 6.338300 9.118639 8.229498 8.759543 6.829473 7.443681 4.971848 0.000000 6.693532 5.358221 6.176011 4.964355 2.442013 2.432443 2.544833 5.300325 4.483954 5.005784 3.083888 3.782140 1.366707 3.819106 0.000000 8.120370 6.840592 7.320259 3.955280 1.274623 1.395428 3.884744 6.715445 5.965596 6.271224 4.568994 4.943575 2.478734 2.501534 1.489393 0.000000 11.152950 9.651977 10.354861 1.470757 3.348789 2.507428 7.010840 9.777169 8.950090 9.363304 7.568397 8.039441 5.638654 1.542401 4.592619 3.281444 0.000000 1.486792 3.120727 3.867221 11.470922 9.292428 9.606346 5.030119 2.430842 3.108657 3.479630 4.377487 4.648128 6.448742 11.047681 7.296640 8.729216 11.552384 0.000000 3.085138 1.482290 5.449141 10.702381 8.699633 8.420437 4.723583 3.094886 2.442512 4.408616 3.501519 5.060852 5.969936 9.872505 6.386541 7.848609 10.759318 3.560555 0.000000 2.968696 5.428026 1.480492 12.042906 8.564499 9.702776 4.830613 3.086524 4.442183 2.466568 5.154656 3.596001 6.037035 10.967894 7.308158 8.480615 11.614512 4.116582 5.528735 0.000000 4.618517 2.595459 5.333574 7.083332 5.262510 4.841754 2.206010 3.438530 2.144317 3.932037 1.093853 3.452024 2.819566 6.313555 2.841588 4.294958 7.105156 5.092441 3.670207 6.218329 0.000000 4.605939 5.321961 2.573029 8.511023 4.866848 6.296250 2.191369 3.431364 3.907419 2.153547 3.446243 1.095013 2.698228 7.434760 4.064433 4.963035 7.956269 5.513862 6.123593 3.791524 4.376464 0.000000 6.278153 5.894590 4.890226 6.265542 2.499455 3.986753 2.195946 4.894726 4.649345 4.062813 3.499788 2.651752 1.100107 5.046967 2.091882 2.610864 5.606542 7.046125 6.862578 6.081907 3.900672 2.399179 0.000000 11.099062 9.280342 10.620553 2.728557 3.852564 2.099174 7.037199 9.734030 8.738744 9.492444 7.360953 8.225041 5.750279 1.104370 4.501515 3.360399 2.174768 11.628102 10.174908 11.717280 6.718130 8.304204 5.948688 0.000000 10.709557 9.310054 9.788982 3.435890 2.571479 2.106995 6.474082 9.302837 8.521936 8.813137 7.124084 7.453964 5.054039 1.106218 4.079285 2.661182 2.170088 11.370226 10.204268 10.884305 6.725322 7.319060 4.939625 1.801842 0.000000 6.597958 4.824259 6.563616 5.025324 3.390606 2.611019 2.847999 5.269980 4.210742 5.272322 2.844312 4.240597 2.155767 4.083952 1.098678 2.228239 4.916724 7.103585 5.849521 7.630792 2.231723 4.750298 3.091840 4.542136 4.543246 0.000000 8.892351 6.973971 8.711013 3.261200 3.232200 1.020751 5.014882 7.562412 6.488554 7.482626 5.136315 6.327885 3.929437 2.161452 2.566325 2.094363 3.161954 9.358706 7.930150 9.804740 4.426436 6.621300 4.465053 2.334842 2.934999 2.295011 0.000000 12.221413 10.727507 11.343736 2.055304 4.151588 3.448449 8.045395 10.837706 10.022330 10.385283 8.633681 9.039513 6.644250 2.176660 5.620694 4.245716 1.102627 12.644357 11.807633 12.591874 8.167133 8.897195 6.535541 2.498519 2.501943 5.959290 4.079216 0.000000 10.751830 9.505954 9.733397 2.140911 2.821760 2.777099 6.603596 9.376552 8.683054 8.840516 7.321889 7.495913 5.214033 2.179838 4.375526 3.064819 1.107415 11.150992 10.664361 11.035063 7.006336 7.305188 5.020646 3.089913 2.496412 4.898892 3.594974 1.799378 0.000000 2.138384 2.444955 4.633992 10.985558 9.157578 9.208208 4.981013 2.707396 2.838828 3.952078 4.075508 4.913571 6.343938 10.666455 7.009261 8.463683 11.177305 1.104298 3.049884 5.009482 4.585867 5.881844 7.077883 11.171235 11.077960 6.663552 8.859713 12.277167 10.861680 0.000000 2.131962 3.798491 3.629320 11.240637 9.085353 9.549284 5.000375 2.729608 3.517564 3.414621 4.576761 4.500722 6.340736 10.952485 7.250180 8.614386 11.325493 1.105143 4.499641 4.138100 5.352990 5.242049 6.833617 11.607417 11.275141 7.164133 9.383020 12.412014 10.840617 1.813659 0.000000 2.071085 3.904400 4.484795 12.561495 10.354855 10.675741 6.058905 3.325953 4.064221 4.326219 5.393548 5.595052 7.496917 12.121976 8.359955 9.799971 12.647705 1.100463 4.006634 4.415585 6.087142 6.415502 8.072309 12.687080 12.432965 8.151851 10.410407 13.739369 12.249005 1.813142 1.808899 0.000000 3.883261 2.066451 6.442555 11.130231 9.485082 8.994022 5.637979 4.054472 3.333044 5.420189 4.321713 6.067807 6.824729 10.439737 7.104397 8.551092 11.307549 4.024257 1.100528 6.506836 4.296107 7.146350 7.772752 10.661912 10.852624 6.444758 8.407664 12.354487 11.280622 3.319570 4.998492 4.324238 0.000000 3.749524 2.131424 5.708473 10.490071 8.349658 8.027845 4.634818 3.502405 2.748897 4.616094 3.485763 5.074907 5.750468 9.441550 6.090570 7.494892 10.453313 4.493050 1.106505 5.747385 3.551844 6.090893 6.637557 9.691839 9.708306 5.555587 7.535883 11.464702 10.415013 4.073607 5.382094 4.970404 1.806992 0.000000 2.403569 2.142232 4.944371 11.486681 9.201626 9.160540 5.022171 2.834589 2.730838 4.134300 3.993060 5.048671 6.382400 10.612388 6.991694 8.460922 11.476575 3.029227 1.104507 4.794291 4.409771 6.057324 7.164590 10.986649 10.877749 6.588075 8.753668 12.530002 11.298916 2.823095 4.053728 3.279870 1.812377 1.811087 0.000000 3.865816 6.455568 2.058326 12.739392 9.175575 10.482191 5.683410 4.077478 5.462589 3.338282 6.131166 4.351736 6.798207 11.697082 8.116211 9.208893 12.270728 4.816727 6.582389 1.100444 7.211810 4.329783 6.708139 12.498924 11.569335 8.520713 10.652877 13.224948 11.620335 5.798504 4.677510 5.000368 7.531187 6.835734 5.805108 0.000000 2.268816 4.973467 2.139246 12.447795 9.199802 10.128627 5.175174 2.865885 4.231243 2.779547 5.203026 4.111515 6.513472 11.459642 7.704853 8.982200 12.125828 3.364935 4.927210 1.102112 6.215858 4.537554 6.719489 12.153006 11.458277 7.881816 10.126390 13.137726 11.601654 4.302094 3.572312 3.484176 5.817519 5.282546 4.065773 1.813886 0.000000 3.493835 5.597556 2.130393 12.024946 8.364214 9.509839 4.815840 3.415434 4.594092 2.772416 5.182047 3.662839 5.933163 10.740062 7.173302 8.298756 11.504577 4.834336 5.538953 1.106893 6.200147 3.811339 5.954401 11.453320 10.579316 7.516065 9.622932 12.449169 10.971347 5.612780 5.007632 5.153992 6.568674 5.545792 4.853607 1.806224 1.811383 0.000000 10.369397 8.649655 9.975231 0.990990 4.091968 2.728376 6.563761 9.076388 8.135261 8.886322 6.843023 7.708177 5.428133 2.735411 4.317442 3.532232 2.011324 10.542408 9.868081 11.284334 6.264646 7.839272 5.692199 3.102026 3.725718 4.311988 2.862041 2.876058 2.363306 10.042030 10.305360 11.630576 10.284296 9.717783 10.644326 11.994068 11.644714 11.317387 0.000000 C14H19NO5 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 0 262.15349999999984 AuxInfo=1/0/N:19,20,18,13,15,14,17,11,12,7,9,10,16,8,6,4,5,2,3,1/E:(1,2)(8,9)(11,12)(18,19)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OOOOO1NC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s7s9;s7s10;s7;s6;s13;s5s6s15;s4s14;s1;s2;s3;s11;s12;s13;s14;s14;s15;s6;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6755441 0.1102548 0.1001881 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= 12561 NPrTT= 64023 LenC2= 10028 LenP2D= 31330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.32D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.148640572033 -974.042329832697 0.106310739336 -974.330723284299 -0.288393451602 -974.404695862578 -0.073972578278 -974.471631222826 -0.066935360248 -974.476570377338 -0.004939154512 -974.477333566841 -0.000763189503 -974.477525313690 -0.000191746849 -974.477536137363 -0.000010823673 -974.477649715533 -0.000113578170 -974.477650707501 -0.000000991968 -974.477650330041 0.000000377459 -974.477651780520 -0.000001450479 -974.477651918261 -0.000000137740 -974.477651924174 -0.000000005913 -974.477651924452 -0.000000000278 -974.477651924462 -0.000000000010 -974.477651924487 -0.000000000025 -974.477651924 18 9.698920464936e+02 -5.247190669266e+03 1.818327331478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.47D+02 1.92D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.19D+02 2.73D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.84D-01 6.80D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.25D-04 1.00D-03. 76 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.67D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.22D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.753 4.152 183.197 -15.378 -2.689 108.674 552.131 24.626 372.302 -34.276 -9.542 166.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3498.400S Fri May 5 17:33:40 2017 -18.79592 -18.79042 -18.78607 -18.75477 -18.72709 -14.03070 -10.00001 -9.97269 -9.97255 -9.97207 -9.95010 -9.94823 -9.94041 -9.93879 -9.93507 -9.93010 -9.92115 -9.91524 -9.91397 -9.91261 -0.97878 -0.96073 -0.95039 -0.94048 -0.92104 -0.84119 -0.79032 -0.73283 -0.69606 -0.69305 -0.67127 -0.65006 -0.62759 -0.62216 -0.59469 -0.56258 -0.54969 -0.53243 -0.51295 -0.48056 -0.47754 -0.45929 -0.45461 -0.44608 -0.43599 -0.42936 -0.42422 -0.41280 -0.41002 -0.40206 -0.39739 -0.39110 -0.38903 -0.38195 -0.36612 -0.36059 -0.35386 -0.34985 -0.34451 -0.34054 -0.33701 -0.32323 -0.31234 -0.30615 -0.30229 -0.27325 -0.26803 -0.25829 -0.23423 -0.23062 -0.22927 -0.20977 -0.20774 -0.20074 -0.19758 -0.09391 -0.04241 -0.02058 0.01418 0.03385 0.03996 0.04457 0.05318 0.06065 0.08174 0.09560 0.10010 0.10524 0.11060 0.11658 0.11943 0.12642 0.13052 0.13881 0.14190 0.14854 0.15367 0.15612 0.16446 0.16868 0.17050 0.17439 0.17847 0.17992 0.18823 0.19403 0.19637 0.20350 0.21379 0.21685 0.22617 0.22934 0.23287 0.24513 0.25480 0.25727 0.26674 0.27020 0.27446 0.27699 0.28133 0.29188 0.29716 0.30185 0.30778 0.31104 0.31643 0.32508 0.33057 0.33461 0.34354 0.35115 0.35482 0.36064 0.36989 0.37334 0.39057 0.39699 0.40007 0.40618 0.41729 0.42632 0.43151 0.43716 0.44534 0.45873 0.47581 0.48757 0.49459 0.51247 0.51724 0.53372 0.53713 0.55171 0.56729 0.58054 0.58943 0.59790 0.61892 0.63145 0.65580 0.67566 0.68715 0.69614 0.73895 0.75271 0.75897 0.77484 0.78631 0.78758 0.81286 0.82207 0.83434 0.84011 0.84818 0.86493 0.86886 0.88027 0.89031 0.89751 0.90306 0.92074 0.92717 0.93688 0.95256 0.96198 0.97745 1.00071 1.01192 1.04107 1.04924 1.05971 1.07233 1.07896 1.09519 1.10044 1.10959 1.11362 1.12078 1.13062 1.13667 1.14568 1.16185 1.16727 1.17611 1.19105 1.20612 1.24487 1.27652 1.31391 1.39224 1.40919 1.46992 1.62015 1.70404 1.71585 1.74129 1.76657 22.26369 22.44908 22.47946 22.50712 22.51868 22.52209 22.52642 22.57178 22.60157 22.62690 22.65338 22.71633 22.74358 22.78784 31.49297 41.47604 41.53301 41.54999 41.56691 41.57154 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 O O O O O N 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 -0.307800 -0.306748 -0.286632 -0.449692 -0.283067 -0.413457 0.611768 0.036096 0.278121 0.236461 -0.564828 -0.580151 -0.263216 -0.361027 -0.383784 0.238968 -0.314470 -0.524060 -0.527672 -0.522451 0.247708 0.264705 0.275588 0.222040 0.237673 0.207982 0.300997 0.220591 0.235190 0.257408 0.234832 0.229138 0.231467 0.223336 0.252700 0.231858 0.260906 0.215864 0.337659 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 O O O O O N C C C C C C C C C C C C C C -0.307800 -0.306748 -0.286632 -0.112032 -0.283067 -0.112460 0.611768 0.036096 0.278121 0.236461 -0.317120 -0.315447 0.012372 0.098687 -0.175802 0.238968 0.141311 0.197318 0.179831 0.186177 0.00000 -1.88144979e+00 1.33134895e+00 -7.84886797e-01 3.35753454e+02 4.15164034e+00 1.83197147e+02 -1.53784516e+01 -2.68928272e+00 1.08674410e+02 -8.5764 -6.1909 -0.0006 -0.0006 0.0003 2.9689 19.6652 29.5385 48.6054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3868 29.5332 48.5460 50.1937 63.4030 73.8571 79.1447 93.7636 98.8823 111.9501 143.6997 152.5983 156.7885 166.4162 171.7723 187.6456 209.0806 227.7556 242.4206 254.9303 274.9348 292.0586 310.9484 328.2227 348.1967 367.0854 425.2654 438.6201 484.2520 512.4458 514.0199 534.7651 577.8570 600.2398 621.6290 642.9880 701.7793 710.4293 750.1866 771.1252 847.9101 857.0690 864.0596 867.7932 881.7867 899.7068 912.5960 937.4820 953.8427 998.9645 1012.3943 1013.5841 1035.6924 1074.7253 1083.8239 1109.6618 1112.1896 1113.8086 1122.8631 1150.3960 1156.2117 1158.3044 1174.6753 1192.0792 1195.5928 1218.6853 1261.8830 1272.3588 1311.3516 1329.0423 1334.2037 1352.8592 1363.6541 1371.1336 1400.6986 1417.7743 1424.5434 1434.7524 1436.6300 1455.0207 1458.3721 1460.2129 1466.9943 1468.3204 1475.0116 1476.9761 1483.6814 1486.1857 1559.8369 1580.4313 1603.0002 1653.7735 2974.7269 2977.1827 2980.8894 2999.5416 3007.8246 3073.6527 3077.5918 3082.6043 3084.0197 3090.7251 3099.2301 3106.6760 3123.2226 3125.4995 3128.5916 3156.1499 3163.2076 3556.9355 3557.8938 5.5657 5.2214 4.2166 4.6901 4.6186 2.8327 3.0704 3.1175 2.8547 2.8127 1.8767 2.1503 1.2168 1.1138 2.1787 3.6561 3.8686 4.3590 4.1031 4.1972 5.1683 3.3931 1.4352 3.9560 2.3114 5.1887 5.4091 4.5897 3.0644 3.5362 2.8111 1.6092 5.2545 4.5032 3.3016 4.4315 4.7483 5.4333 4.2545 3.5533 2.2541 3.3658 2.7368 2.6116 1.8193 1.7944 4.9083 9.3945 2.7603 3.0601 1.2199 3.6794 6.2935 2.0858 3.0001 1.2383 1.2625 1.2425 2.9258 1.3539 1.4582 1.4445 1.2543 1.6887 2.0583 1.4491 1.3604 1.6553 2.1379 1.2679 2.0075 1.3255 4.4300 1.2488 2.2754 1.2730 1.1724 1.2365 1.5218 1.1488 1.0615 1.0888 1.9783 1.1249 1.7602 1.1094 1.0551 1.0557 7.1492 6.7692 6.6154 5.5932 1.0312 1.0332 1.0295 1.0634 1.0599 1.1031 1.1018 1.1052 1.0999 1.1038 1.0930 1.0872 1.1030 1.1035 1.1043 1.0918 1.0917 1.0719 1.0721 0.0012 0.0027 0.0059 0.0070 0.0109 0.0091 0.0113 0.0161 0.0164 0.0208 0.0228 0.0295 0.0176 0.0182 0.0379 0.0758 0.0996 0.1332 0.1421 0.1607 0.2302 0.1705 0.0818 0.2511 0.1651 0.4120 0.5764 0.5202 0.4234 0.5471 0.4376 0.2711 1.0338 0.9559 0.7517 1.0795 1.3778 1.6157 1.4107 1.2449 0.9548 1.4567 1.2039 1.1587 0.8335 0.8558 2.4084 4.8646 1.4797 1.7992 0.7367 2.2271 3.9774 1.4194 2.0764 0.8983 0.9201 0.9082 2.1735 1.0557 1.1485 1.1419 1.0198 1.4139 1.7335 1.2680 1.2763 1.5788 2.1661 1.3195 2.1054 1.4293 4.8535 1.3833 2.6303 1.5076 1.4018 1.4997 1.8505 1.4329 1.3302 1.3678 2.5084 1.4289 2.2563 1.4258 1.3685 1.3739 10.2486 9.9619 10.0156 9.0128 5.3764 5.3958 5.3900 5.6371 5.6498 6.1402 6.1488 6.1878 6.1637 6.2125 6.1857 6.1821 6.3391 6.3511 6.3687 6.4080 6.4358 7.9900 7.9957 0.3800 0.6468 0.6514 6.9912 4.7157 2.9496 2.8727 8.0604 5.2856 6.9297 2.7775 0.9866 1.0751 0.2656 3.1747 0.8929 4.9813 7.9184 19.0123 20.4489 7.7324 36.6336 124.9140 7.8950 69.1748 3.7019 10.2209 6.7391 4.1040 8.3163 7.4293 38.8040 26.0645 0.9462 7.1324 9.9963 1.6662 3.1359 2.5589 9.4465 8.6192 23.1425 22.7802 35.1642 9.1682 5.7491 53.4613 68.5343 18.3365 101.8043 55.9015 38.5108 167.6263 5.3319 35.1762 12.0230 15.0792 4.5187 22.7251 1.9833 5.2645 15.2137 27.4236 98.4046 51.5109 20.3642 74.9509 324.5978 64.3879 44.6720 9.5495 9.8116 3.1531 27.3115 73.4648 4.1965 44.8971 37.4839 37.5799 21.5408 21.2969 0.3274 21.6538 7.2004 332.5004 18.0067 18.7805 34.0365 117.0416 190.7727 27.8074 125.0845 63.9400 103.6602 65.3347 30.6697 38.6144 25.9537 14.8618 17.1216 34.8258 53.0069 2.6345 14.3502 21.8053 24.7500 16.3359 2.4187 1.6039 7.7222 21.3747 8 8 8 8 8 7 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 -0.01 0.02 -0.05 0.04 0.00 0.10 -0.06 0.00 -0.11 0.07 0.27 -0.21 -0.01 -0.07 0.20 -0.01 -0.09 -0.05 -0.01 -0.03 0.06 -0.01 0.00 -0.01 0.02 0.00 0.06 -0.03 0.00 -0.04 0.02 -0.02 0.09 -0.03 -0.02 0.00 -0.01 -0.05 0.09 -0.01 -0.11 -0.04 0.00 -0.07 0.04 -0.01 -0.08 0.07 0.03 0.12 -0.01 -0.04 -0.05 -0.02 0.07 0.07 0.09 -0.02 0.05 -0.17 0.03 -0.03 0.15 -0.05 -0.03 -0.02 -0.02 -0.05 0.15 -0.03 -0.18 -0.20 -0.03 -0.21 0.10 0.00 -0.07 -0.03 -0.01 -0.10 -0.16 0.03 0.08 -0.01 0.04 0.20 0.15 -0.03 -0.06 0.05 -0.08 -0.10 -0.05 -0.04 -0.03 -0.05 0.08 0.06 0.13 0.09 0.10 0.10 0.06 0.08 0.05 -0.06 0.05 -0.22 -0.02 0.06 -0.17 0.02 0.08 -0.16 0.08 0.31 -0.20 -0.05 -0.04 -0.09 -0.07 0.00 0.00 0.01 -0.01 0.00 0.22 -0.18 -0.09 -0.02 0.06 0.05 0.00 0.05 0.05 -0.01 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