Gaussian 09 GINC-KIMIK2103 CBGUSER 000027699 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25829999999974 0 1 AuxInfo=1/0/N:27,23,24,19,21,20,22,10,12,11,13,14,15,16,17,25,9,6,7,18,8,5,26,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,26.1/rA:45OO1N1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s6;s7;s6;s7;s9;s9;s14;s15;s1s16s17;s10;s11;s12;s13;s19s21;s20s22;s3s8;s1s2s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3931.inp" -scrdir="/scratch/" chk=000027699.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 27 27 27 18 26 26 25 26 27 42 6 7 8 10 12 11 13 9 25 14 15 19 28 20 29 21 30 22 31 16 32 17 33 18 34 18 35 23 36 24 37 23 38 24 39 40 41 43 44 45 1.3607 1.4084 1.2275 1.1606 1.3797 1.4444 1.0152 1.485 1.4852 1.373 1.3799 1.38 1.3798 1.3799 1.4545 1.4444 1.3948 1.3949 1.3949 1.0864 1.3949 1.0864 1.3949 1.0864 1.3949 1.0864 1.3949 1.0875 1.3949 1.0874 1.395 1.0866 1.3949 1.0867 1.3947 1.086 1.3947 1.0861 1.3949 1.0861 1.395 1.0861 1.0861 1.0862 1.0927 1.0924 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 26 26 27 6 6 7 5 5 10 5 5 11 5 5 9 8 8 14 6 6 19 7 7 20 6 6 21 7 7 22 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 10 10 23 11 11 24 12 12 23 13 13 24 19 19 21 20 20 22 1 1 2 4 4 4 43 43 44 1 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 27 27 27 26 27 42 42 7 8 8 10 12 12 11 13 13 9 25 25 14 15 15 19 28 28 20 29 29 21 30 30 22 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 23 36 36 24 37 37 23 38 38 24 39 39 21 40 40 22 41 41 2 4 4 43 44 45 44 45 45 114.9562 123.5617 118.2253 118.2129 119.8334 120.5891 119.5774 118.8995 118.9077 122.1928 118.895 118.8975 122.2076 122.9102 120.151 116.9388 120.0393 119.9595 120.0012 118.9079 121.7746 119.3175 118.9027 121.771 119.3262 118.8951 121.7796 119.3252 118.8856 121.777 119.3373 120.0031 120.9327 119.0642 119.9997 120.9357 119.0646 120.0026 119.6266 120.3708 120.0007 119.6304 120.3689 119.9778 120.0296 119.9926 119.9942 120.0051 120.0007 119.9968 120.0069 119.9964 120.0042 120.0035 119.9923 120.0034 120.0031 119.9935 120.0058 120.0012 119.993 120.004 120.002 119.994 123.6423 110.7569 125.6006 108.1835 111.4233 108.175 109.857 109.3049 109.8458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 3 3 25 25 8 8 11 11 -1 -2 181.0135 estimate D2E/DX2|estimate D2E/DX2 180.4583 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 26 26 18 18 27 27 42 42 26 26 26 42 42 42 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 25 25 8 8 15 15 8 8 14 14 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 9 9 32 32 9 9 33 33 14 14 34 34 15 15 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 16 17 2 4 1 2 1 2 43 44 45 43 44 45 10 12 10 12 11 13 11 13 9 25 9 25 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 14 15 14 15 16 32 16 32 17 33 17 33 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 16 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 41 90.0005 -89.9896 -0.1316 179.9992 179.998 0.132 0.0457 -179.8203 121.8022 0.9423 -119.8983 -58.2455 -179.1054 60.054 90.0015 -89.9977 -89.9754 90.0254 89.9946 -89.996 -90.0283 89.9811 -0.0383 179.9954 179.9847 0.0185 -179.9881 0.0644 0.0111 -179.9365 179.9903 -0.0654 -0.0088 179.9354 -179.9806 0.0884 0.0097 -179.9213 179.99 -0.0813 -0.0003 179.9284 -89.9598 90.0208 90.0075 -90.0119 179.9901 -0.031 0.0095 179.9884 -179.9805 0.0348 0.0002 -179.9846 -0.0067 -179.9661 179.9422 -0.0173 -0.0142 -179.9758 179.9185 -0.0431 0.0022 179.9629 -179.9435 0.0172 -0.0045 179.9769 -179.935 0.0464 -0.0146 179.9792 -179.9939 -0.0001 -0.0047 -179.9877 179.9803 -0.0027 -179.9801 0.01 0.0261 -179.9838 179.9898 -0.0003 -0.0274 179.9825 0.0004 -179.9615 179.9598 -0.0021 0.0096 -179.9795 179.9711 -0.0179 0.0019 179.9638 -179.9588 0.0031 -0.0001 179.9889 -179.9815 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 16262 LenP2D= 50682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00959 0.00962 0.01096 0.01363 0.01433 0.01490 0.01580 0.01840 0.01906 0.01908 0.01919 0.01933 0.01960 0.02138 0.02151 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02169 0.02196 0.02197 0.02207 0.02243 0.02247 0.02264 0.02265 0.02295 0.02330 0.02388 0.02436 0.07368 0.07532 0.07782 0.08228 0.14319 0.15875 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16095 0.16248 0.17875 0.21521 0.21999 0.22000 0.22000 0.22001 0.22016 0.22775 0.23087 0.23479 0.24181 0.24564 0.24941 0.24986 0.24990 0.25000 0.25010 0.25051 0.25132 0.25376 0.26978 0.33992 0.34173 0.34499 0.34512 0.34669 0.35106 0.35113 0.35163 0.35201 0.35230 0.35234 0.35235 0.35237 0.35259 0.35266 0.35269 0.35270 0.35274 0.35746 0.37414 0.38744 0.39107 0.41249 0.42241 0.42432 0.42439 0.42778 0.42921 0.43236 0.45152 0.45875 0.46135 0.46464 0.46480 0.46481 0.46484 0.46486 0.46680 0.47517 0.48123 0.48795 0.48811 0.49458 0.49967 0.53699 0.90533 1.22837 RFO step: Lambda=-2.00852572D-06. 1 2 3 0.00233076 0.00000192 0.00000000 0.00000102 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.69748 2.71527 2.36295 2.26268 2.59507 2.76820 1.92792 2.84089 2.84369 2.59824 2.68040 2.68040 2.68036 2.68036 2.85004 2.72860 2.67794 2.67795 2.66801 2.07127 2.66853 2.07093 2.66801 2.07127 2.66853 2.07093 2.66589 2.06955 2.66588 2.06955 2.66105 2.06740 2.66107 2.06740 2.67084 2.07014 2.67113 2.07020 2.67085 2.07015 2.67112 2.07020 2.06978 2.07003 2.08880 2.08146 2.08905 2.05659 2.13093 2.04626 2.10600 2.03583 2.12598 2.12138 2.10212 2.10210 2.07839 2.10191 2.10178 2.07919 2.16385 2.10638 2.01296 2.10065 2.10057 2.08156 2.10165 2.08864 2.09288 2.10125 2.08863 2.09326 2.10165 2.08864 2.09288 2.10125 2.08862 2.09326 2.10440 2.08867 2.09011 2.10441 2.08865 2.09012 2.07889 2.11555 2.08874 2.07889 2.11555 2.08875 2.08141 2.08152 2.11816 2.09849 2.08907 2.09560 2.09829 2.08910 2.09578 2.09849 2.08907 2.09561 2.09830 2.08909 2.09578 2.08768 2.09774 2.09775 2.08807 2.09755 2.09755 2.17602 1.87614 2.23103 1.94108 1.88531 1.94225 1.89636 1.90192 1.89583 3.18623 3.16284 1.60663 -1.60363 -0.00018 3.14121 3.14046 -0.00134 0.00069 -3.14111 2.09228 0.01275 -2.06683 -1.05120 -3.13073 1.07288 1.55435 -1.55062 -1.58709 1.59112 1.55751 -1.55763 -1.58424 1.58381 -0.00010 3.14144 -3.14153 0.00001 -3.11194 0.03555 -0.00648 3.14101 3.11196 -0.03547 0.00650 -3.14093 -3.12074 0.03159 -0.00526 -3.13611 3.12074 -0.03154 0.00525 3.13616 -1.58423 1.58822 1.55742 -1.55332 -3.12281 0.01668 -0.01173 3.12775 3.12278 -0.01662 0.01171 -3.12770 0.00391 -3.13172 3.13958 0.00395 0.00410 -3.13220 3.13493 -0.00138 -0.00395 3.13174 -3.13969 -0.00400 -0.00410 3.13223 -3.13498 0.00135 0.00639 -3.13761 -3.13309 0.00609 -0.00634 3.13762 3.13306 -0.00616 3.07053 -0.00091 -0.06869 -3.14013 -3.07055 0.00088 0.06870 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0.00015 0.00036 0.00029 0.00037 0.00029 0.00025 0.00018 0.00027 0.00018 0.00026 0.00018 0.00027 0.00018 0.00021 0.00022 0.00035 0.00006 0.00034 0.00124 0.00019 0.00048 -0.00068 0.00073 -0.00029 -0.00044 -0.00006 -0.00003 0.00009 -0.00002 -0.00003 0.00005 0.00017 -0.00069 0.00052 0.00025 0.00025 -0.00049 -0.00001 0.00024 -0.00022 0.00001 0.00022 -0.00023 -0.00001 0.00024 -0.00022 0.00002 0.00021 -0.00023 0.00023 0.00013 -0.00036 0.00023 0.00013 -0.00037 0.00031 -0.00045 0.00014 0.00030 -0.00046 0.00015 0.00025 0.00028 -0.00059 -0.00008 0.00016 -0.00008 -0.00008 0.00015 -0.00007 -0.00008 0.00016 -0.00008 -0.00008 0.00016 -0.00008 0.00009 -0.00005 -0.00005 0.00008 -0.00004 -0.00004 0.00015 -0.00001 -0.00014 0.00045 -0.00037 0.00042 -0.00007 -0.00038 -0.00007 0.00219 -0.00161 0.00086 -0.00009 0.00017 -0.00005 0.00019 -0.00004 0.00007 -0.00016 -0.00057 -0.00051 -0.00045 -0.00045 -0.00039 -0.00032 0.00113 0.00105 0.00122 0.00114 0.00047 0.00038 0.00038 0.00029 0.00002 0.00007 0.00011 0.00016 -0.00042 -0.00055 -0.00034 -0.00047 0.00044 0.00059 0.00037 0.00051 -0.00073 -0.00062 -0.00064 -0.00053 0.00074 0.00067 0.00064 0.00058 0.00062 0.00073 0.00057 0.00068 -0.00017 -0.00043 -0.00027 -0.00052 0.00016 0.00045 0.00026 0.00054 0.00010 0.00024 0.00023 0.00038 0.00022 0.00035 0.00011 0.00024 -0.00015 -0.00026 -0.00030 -0.00040 -0.00023 -0.00034 -0.00017 -0.00028 -0.00007 -0.00060 0.00018 -0.00035 0.00010 0.00060 -0.00019 0.00032 -0.00049 0.00044 0.00003 0.00097 0.00048 -0.00046 -0.00002 -0.00096 0.00012 0.00036 -0.00002 0.00022 0.00020 0.00028 0.00007 0.00016 -0.00009 -0.00033 0.00001 -0.00023 -0.00020 -0.00028 -0.00008 -0.00017 2.69688 2.71511 2.36304 2.26294 2.59511 2.76853 1.92797 2.84138 2.84445 2.59850 2.68057 2.68058 2.68053 2.68052 2.85007 2.72888 2.67830 2.67831 2.66851 2.07135 2.66900 2.07102 2.66851 2.07136 2.66900 2.07102 2.66603 2.06970 2.66601 2.06970 2.66141 2.06769 2.66143 2.06769 2.67110 2.07032 2.67139 2.07038 2.67111 2.07033 2.67139 2.07038 2.07000 2.07024 2.08915 2.08152 2.08939 2.05783 2.13112 2.04674 2.10533 2.03655 2.12570 2.12094 2.10206 2.10208 2.07848 2.10189 2.10176 2.07924 2.16402 2.10568 2.01348 2.10090 2.10081 2.08106 2.10163 2.08888 2.09266 2.10127 2.08884 2.09302 2.10164 2.08888 2.09266 2.10127 2.08883 2.09304 2.10463 2.08880 2.08975 2.10465 2.08878 2.08975 2.07921 2.11509 2.08888 2.07919 2.11509 2.08890 2.08166 2.08180 2.11757 2.09842 2.08923 2.09552 2.09821 2.08925 2.09571 2.09841 2.08923 2.09553 2.09822 2.08925 2.09571 2.08778 2.09770 2.09770 2.08815 2.09751 2.09751 2.17617 1.87613 2.23089 1.94153 1.88495 1.94267 1.89628 1.90154 1.89576 3.18842 3.16123 1.60749 -1.60371 -0.00001 3.14116 3.14065 -0.00138 0.00077 -3.14127 2.09171 0.01223 -2.06728 -1.05164 -3.13112 1.07255 1.55547 -1.54957 -1.58588 1.59226 1.55798 -1.55726 -1.58385 1.58410 -0.00008 3.14151 -3.14142 0.00017 -3.11236 0.03500 -0.00682 3.14054 3.11241 -0.03488 0.00687 -3.14042 -3.12147 0.03097 -0.00590 -3.13664 3.12147 -0.03087 0.00590 3.13674 -1.58361 1.58895 1.55799 -1.55264 -3.12298 0.01625 -0.01200 3.12723 3.12294 -0.01618 0.01197 -3.12715 0.00401 -3.13148 3.13982 0.00433 0.00433 -3.13185 3.13504 -0.00114 -0.00410 3.13149 -3.13999 -0.00440 -0.00432 3.13189 -3.13515 0.00106 0.00632 -3.13821 -3.13291 0.00574 -0.00624 3.13823 3.13288 -0.00584 3.07004 -0.00047 -0.06865 -3.13916 -3.07007 0.00043 0.06869 3.13919 -0.00114 -3.13696 3.13433 -0.00149 -0.00267 -3.13912 3.13350 -0.00296 0.00119 3.13700 -3.13438 0.00144 0.00266 3.13912 -3.13353 0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000073 0.009646 0.002331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.977282e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 27 27 27 18 26 26 25 26 27 42 6 7 8 10 12 11 13 9 25 14 15 19 28 20 29 21 30 22 31 16 32 17 33 18 34 18 35 23 36 24 37 23 38 24 39 40 41 43 44 45 1.4274 1.4369 1.2504 1.1974 1.3733 1.4649 1.0202 1.5033 1.5048 1.3749 1.4184 1.4184 1.4184 1.4184 1.5082 1.4439 1.4171 1.4171 1.4118 1.0961 1.4121 1.0959 1.4118 1.0961 1.4121 1.0959 1.4107 1.0952 1.4107 1.0952 1.4082 1.094 1.4082 1.094 1.4133 1.0955 1.4135 1.0955 1.4134 1.0955 1.4135 1.0955 1.0953 1.0954 1.1053 1.1015 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 18 26 26 27 6 6 7 5 5 10 5 5 11 5 5 9 8 8 14 6 6 19 7 7 20 6 6 21 7 7 22 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 10 10 23 11 11 24 12 12 23 13 13 24 19 19 21 20 20 22 1 1 2 4 4 4 43 43 44 1 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 27 27 27 26 27 42 42 7 8 8 10 12 12 11 13 13 9 25 25 14 15 15 19 28 28 20 29 29 21 30 30 22 31 31 16 32 32 17 33 33 18 34 34 18 35 35 16 17 17 23 36 36 24 37 37 23 38 38 24 39 39 21 40 40 22 41 41 2 4 4 43 44 45 44 45 45 117.8338 122.0931 117.2419 120.6649 116.6443 121.8098 121.5459 120.4426 120.4416 119.0831 120.4308 120.4234 119.1287 123.9794 120.6865 115.3341 120.3586 120.3537 119.2644 120.4154 119.6702 119.9135 120.393 119.6695 119.9347 120.4157 119.6704 119.9131 120.3928 119.6692 119.9352 120.5735 119.6717 119.7547 120.5739 119.6709 119.755 119.1118 121.2119 119.6762 119.1115 121.212 119.6764 119.2561 119.2621 121.3614 120.2349 119.695 120.0693 120.2233 119.6967 120.0793 120.2346 119.6948 120.0698 120.2236 119.6963 120.0795 119.6153 120.1917 120.1922 119.6378 120.1806 120.181 124.6765 107.495 127.8285 111.2157 108.0206 111.2827 108.6533 108.9718 108.623 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A74 3 25 8 11 -1 182.5577 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 26 26 18 18 27 27 42 42 26 26 26 42 42 42 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 5 5 25 25 8 8 15 15 8 8 14 14 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 9 9 32 32 9 9 33 33 14 14 34 34 15 15 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 18 18 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 16 17 2 4 1 2 1 2 43 44 45 43 44 45 10 12 10 12 11 13 11 13 9 25 9 25 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 14 15 14 15 16 32 16 32 17 33 17 33 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 18 34 18 34 18 35 18 35 1 17 1 17 1 16 1 16 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 92.0529 -91.8811 -0.0103 179.9782 179.9352 -0.0768 0.0397 -179.9723 119.8789 0.7303 -118.4208 -60.2291 -179.3778 61.4712 89.0575 -88.8441 -90.9338 91.1646 89.2386 -89.2458 -90.7701 90.7454 -0.0055 179.9912 -179.9963 0.0004 -178.3011 2.037 -0.3713 179.9669 178.3024 -2.0321 0.3726 -179.962 -178.8051 1.8102 -0.3012 -179.6858 178.805 -1.807 0.301 179.6889 -90.7695 90.9983 89.2337 -88.9985 -178.9236 0.9555 -0.6722 179.2069 178.9222 -0.9524 0.6708 -179.2039 0.2238 -179.4346 179.8848 0.2264 0.2352 -179.462 179.6181 -0.079 -0.2263 179.4356 -179.891 -0.229 -0.2347 179.4634 -179.621 0.0771 0.3661 -179.7721 -179.513 0.3489 -0.3632 179.7727 179.5114 -0.3528 175.9286 -0.0521 -3.9354 -179.9161 -175.9298 0.0506 3.9364 179.9169 -0.072 -179.7549 179.5851 -0.0978 -0.1641 -179.8743 179.5319 -0.1784 0.0733 179.7562 -179.5874 0.0955 0.1639 179.8741 -179.5331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 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2.816655 5.436536 7.499693 5.441040 7.499374 2.430238 2.430235 1.408167 1.408176 0.000000 6.986924 5.945403 7.210744 8.198279 3.833702 2.456189 4.659875 4.688822 4.715661 1.411847 5.571266 2.822731 5.006274 5.346119 4.759000 5.931749 5.406309 5.947159 0.000000 10.292078 10.566392 4.936333 12.310752 3.835166 4.664547 2.456136 4.682597 6.122065 5.574630 1.412124 5.007143 2.823338 6.708254 7.140286 8.107559 8.469975 8.877601 6.602980 0.000000 6.991230 5.953165 7.210689 8.203937 3.833696 2.456193 4.658562 4.690033 4.718234 2.822736 5.004529 1.411848 5.569623 4.757823 5.352860 5.406368 5.938893 5.951251 2.443236 6.131856 0.000000 10.291854 10.564377 4.937330 12.309796 3.835101 4.664514 2.456132 4.682389 6.121829 5.010021 2.823333 5.571974 1.412125 7.139554 6.708538 8.469301 8.107731 8.877333 6.134182 2.443771 6.600750 0.000000 7.152989 5.869978 7.810211 8.203375 4.344601 2.841630 5.176356 5.219499 5.164806 2.449583 5.791474 2.449581 5.791433 5.446436 5.450811 5.959756 5.963796 6.192332 1.413349 6.849657 1.413351 6.849620 0.000000 10.923385 11.202414 5.291643 12.959296 4.345869 5.182188 2.841246 5.211551 6.697440 5.796463 2.449810 5.793457 2.449813 7.508781 7.509207 8.895455 8.895812 9.496665 6.851331 1.413499 6.848807 1.413498 7.324734 0.000000 6.466528 7.512509 1.197359 8.694801 2.449830 3.844639 2.899397 1.443915 2.494619 4.702723 3.567631 4.704000 3.567204 3.351720 3.349701 4.603891 4.602401 5.098172 6.048409 4.610218 6.049398 4.609890 6.625110 5.056520 0.000000 1.436861 1.250420 8.343586 1.373252 7.284528 6.825858 8.787460 6.599464 5.116094 6.844577 9.584799 6.850658 9.583478 4.588512 4.587543 3.316675 3.315352 2.453052 6.884547 10.986248 6.890562 10.985098 6.909608 11.627991 7.511833 0.000000 3.673398 2.929392 10.801940 1.464867 9.697450 9.101193 11.202115 9.073335 7.597073 8.994216 11.983495 9.000320 11.982037 7.013350 7.012586 5.692056 5.691131 4.911746 8.782721 13.388321 8.788940 13.387018 8.679230 14.042137 9.992874 2.483788 0.000000 6.837236 6.498698 5.615632 8.450497 2.744567 2.179997 3.471967 3.443335 3.792126 1.096067 4.751049 3.439375 3.455705 4.906032 3.669625 5.720574 4.698697 5.617739 2.176719 5.734066 3.918798 4.717839 3.441430 5.724431 4.561468 7.131996 9.303700 0.000000 8.564222 8.820319 4.322425 10.521658 2.745063 3.472790 2.179823 3.440483 4.635147 4.750705 1.095887 3.453718 3.439571 4.886320 5.874752 6.251171 7.053948 7.196831 5.731286 2.177047 4.713365 3.919199 5.720478 3.441655 3.699889 9.220585 11.581558 5.199250 0.000000 6.845183 6.511440 5.615529 8.460383 2.744548 2.180000 3.468776 3.446309 3.797898 3.439377 3.451061 1.096068 4.747607 3.673701 4.914182 4.704213 5.729520 5.625560 3.918794 4.712311 2.176717 5.729461 3.441429 5.718964 4.563828 7.142441 9.314261 4.346229 2.849387 0.000000 8.563746 8.816016 4.324485 10.519667 2.744900 3.472691 2.179817 3.439992 4.634600 3.455573 3.439570 4.749170 1.095887 5.873478 4.886655 7.052759 6.251292 7.196244 4.714687 3.919204 5.730003 2.177054 5.720367 3.441661 3.699189 9.218142 11.578872 2.853570 4.345984 5.196814 0.000000 4.615410 5.344724 4.247101 6.576613 3.468143 3.799439 4.636808 2.743945 2.178095 4.908893 4.883185 3.674681 5.870665 1.095159 3.437920 2.173255 3.922672 3.423885 5.717630 6.240733 4.701731 7.039665 5.634664 7.202065 3.413579 5.410109 7.747503 5.401121 4.261261 3.216098 6.085015 0.000000 4.615485 5.342039 4.244781 6.575394 3.470874 3.804969 4.638589 2.743831 2.178090 3.678370 5.872205 4.916904 4.884449 3.437915 1.095160 3.922666 2.173250 3.423887 4.706909 7.040760 5.726369 6.241510 5.642214 7.202846 3.410023 5.408670 7.746296 3.215845 6.086753 5.409536 4.262567 4.342884 0.000000 2.664840 3.622555 6.171413 4.306446 5.547211 5.492464 6.915155 4.724219 3.453835 6.202158 7.334936 5.284314 8.024313 2.187829 3.921405 1.094020 3.439772 2.169163 6.663328 8.718818 5.819442 9.305755 6.492117 9.618018 5.428168 3.358735 5.476651 6.673749 6.735927 5.079507 8.011670 2.521221 5.016532 0.000000 2.664977 3.618602 6.169827 4.304592 5.548914 5.496279 6.916347 4.724157 3.453836 5.284771 8.025553 6.210268 7.335649 3.921413 2.187823 3.439772 1.094021 2.169175 5.821717 9.306681 6.672456 8.719267 6.498647 9.618601 5.425944 3.356426 5.474950 5.075424 8.013194 6.683520 6.736504 5.016539 2.521220 4.331011 0.000000 7.399698 6.228484 7.946292 8.448186 4.708580 3.445660 5.468593 5.500858 5.464031 2.173874 6.471725 3.918180 5.590536 6.183042 5.258306 6.652324 5.799071 6.466437 1.095472 7.422258 3.437645 6.668571 2.179252 7.512082 6.813650 7.196096 8.934756 2.501127 6.727260 5.014242 5.135076 6.661848 5.058703 7.417248 6.023050 0.000000 10.974090 11.250062 5.600410 12.975983 4.710048 5.473362 3.445705 5.494823 6.883648 6.475221 2.174168 5.591709 3.918820 7.304603 7.999479 8.695457 9.289230 9.579890 7.422508 1.095505 6.666461 3.438193 7.510631 2.179522 5.366410 11.665834 14.045447 6.730127 2.501709 5.132745 5.014675 6.701070 7.986904 9.204581 10.176394 8.285501 0.000000 7.406961 6.241695 7.946204 8.457988 4.708569 3.445664 5.466591 5.502700 5.467995 3.918189 5.587705 2.173874 6.469222 5.259073 6.191181 5.801616 6.661571 6.473159 3.437651 6.664712 1.095475 7.418736 2.179262 7.507964 6.815213 7.206364 8.945666 5.014248 5.132814 2.501121 6.725372 5.055054 6.671486 6.023269 7.428530 4.345613 7.050060 0.000000 10.973717 11.246691 5.601984 12.974368 4.709952 5.473303 3.445698 5.494510 6.883276 5.594631 3.918815 6.472572 2.174164 7.998703 7.304645 9.288468 8.695387 9.579447 6.668880 3.438194 7.420204 1.095504 7.510558 2.179523 5.365916 11.663904 14.043234 5.138533 5.014669 6.725608 2.501711 7.985871 6.701544 10.175423 9.204746 7.054209 4.346170 8.281857 0.000000 7.677703 6.101555 8.896195 8.458473 5.439875 3.936899 6.238978 6.293090 6.143807 3.442352 6.805447 3.442355 6.805409 6.336900 6.341393 6.697183 6.701480 6.864243 2.180407 7.808119 2.180414 7.808083 1.095281 8.266754 7.707929 7.240091 8.754826 4.346096 6.709596 4.346100 6.709487 6.534781 6.542561 7.142710 7.149803 2.513043 8.423914 2.513064 8.423840 0.000000 12.009824 12.294640 6.151581 14.053414 5.441275 6.245432 3.936652 6.284758 7.777957 6.811228 3.442674 6.808033 3.442680 8.578499 8.578805 9.971249 9.971508 10.582627 7.810594 2.180530 7.807829 2.180534 8.267424 1.095411 6.039682 12.723133 15.137289 6.714161 4.346484 6.708339 4.346494 8.239001 8.239557 10.678798 10.679225 8.426209 2.513259 8.421625 2.513268 9.166883 0.000000 2.318966 3.222889 9.380267 1.020210 8.947368 8.681661 10.425452 8.068055 6.561146 8.750487 11.203269 8.755099 11.203009 5.971397 5.971387 4.601900 4.601898 3.746221 8.884817 12.594332 8.889330 12.594101 8.955652 13.239918 8.738566 2.051649 2.170501 8.937315 10.815817 8.945419 10.815341 6.750170 6.750164 4.436444 4.436440 9.165365 13.252581 9.173181 13.252191 9.288500 14.327370 0.000000 4.290572 3.689589 11.397684 2.130616 10.373079 9.792011 11.872938 9.729422 8.253076 9.567928 12.735338 9.799491 12.561190 7.800344 7.514303 6.499935 6.152273 5.558077 9.346405 14.129295 9.583095 13.972667 9.355060 14.707068 10.616840 3.215741 1.105346 9.781187 12.398148 10.180579 12.078336 8.607027 8.142569 6.386907 5.747555 9.390047 14.834350 9.805243 14.568108 9.407165 15.800475 2.573527 0.000000 3.933425 2.469914 10.806157 2.087424 9.345257 8.600267 10.839979 8.866266 7.443668 8.421694 11.619702 8.432214 11.614986 6.900636 6.895066 5.673915 5.667137 4.955067 8.067013 13.015839 8.077961 13.011633 7.889905 13.662997 9.908085 2.537907 1.101459 8.796203 11.228230 8.814173 11.219547 7.613687 7.604749 5.510040 5.497716 8.182332 13.674832 8.201559 13.667706 7.871146 14.753616 3.019173 1.792710 0.000000 4.286693 3.676235 11.391370 2.131546 10.359613 9.775647 11.859455 9.718761 8.243175 9.777765 12.547822 9.554539 12.721811 7.503570 7.792515 6.142570 6.493815 5.550986 9.558820 13.959250 9.330528 14.115721 9.333618 14.693503 10.608901 3.208289 1.105479 10.157119 12.065218 9.772329 12.384735 8.130719 8.599900 5.737323 6.383191 9.777359 14.554853 9.376968 14.820806 9.384201 15.786892 2.581248 1.799551 1.792478 0.000000 0.3776900 0.0938511 0.0818466 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= 286 286 286 287 287 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 19701 NPrTT= 102096 LenC2= 15971 LenP2D= 49483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1145.19577472662 -1145.14607915355 0.049695573064 -1145.48848268660 -0.342403533046 -1145.35617241430 0.132310272292 -1145.58574314105 -0.229570726748 -1145.63176610869 -0.046022967636 -1145.63541335262 -0.003647243935 -1145.63617432534 -0.000760972719 -1145.63628789756 -0.000113572220 -1145.63629357871 -0.000005681150 -1145.63627172428 0.000021854431 -1145.63627176415 -0.000000039866 -1145.63627231242 -0.000000548275 -1145.63627302203 -0.000000709608 -1145.63627310003 -0.000000078001 -1145.63627310600 -0.000000005970 -1145.63627310615 -0.000000000154 -1145.63627310623 -0.000000000073 -1145.63627310633 -0.000000000102 -1145.63627311 19 1.141586258218e+03 -7.121150368437e+03 2.607381409120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58036802e+00 1.25626810e+00 1.57080409e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044116376 -0.012469626 0.000142276 -0.018360922 0.032681493 0.000113133 -0.036867145 -0.072106795 -0.000018737 -0.019811539 -0.014051470 0.000354954 0.005379921 -0.015100400 0.000031648 -0.019269039 -0.032741633 -0.000074778 0.036578097 0.004079033 0.000106556 -0.029067837 0.000920430 -0.000105135 0.005268306 -0.000895947 0.000187226 0.004894417 0.011097613 0.020119545 -0.011953174 0.000944593 -0.020367220 0.004863877 0.011054636 -0.020020206 -0.011966902 0.000926246 0.020185322 0.003998125 -0.001925749 -0.009385490 0.004146342 -0.001922486 0.009246093 0.003202741 -0.001136966 -0.010743570 0.003216306 -0.001150482 0.010872254 -0.037138981 -0.001810475 -0.000137398 0.002602954 0.005870455 0.010924676 -0.006579722 -0.000064065 -0.011228023 0.002673043 0.006015199 -0.010883088 -0.006646547 -0.000041579 0.011105498 0.005860959 0.011695935 -0.000122372 -0.013168820 -0.000023383 0.000178910 0.036204169 0.071145012 0.000006282 0.032848203 -0.007750992 -0.000278724 0.004322836 -0.002499149 -0.000195442 -0.002308427 -0.004494975 0.003855853 0.005025914 -0.000198123 -0.003702731 -0.002307616 -0.004488490 -0.003850504 0.005033966 -0.000202175 0.003722896 -0.004250468 -0.000153689 -0.003368611 -0.004271328 -0.000152847 0.003397787 0.005043355 0.000418699 -0.003837382 0.004998462 0.000418469 0.003791389 0.001906842 0.002833112 0.005615147 -0.003403846 -0.000358763 -0.005642157 0.001897312 0.002819981 -0.005575022 -0.003412473 -0.000368694 0.005637244 0.003323584 0.005535979 0.000000830 -0.006499087 -0.000247325 0.000002308 -0.000869186 -0.005406674 0.000020466 0.007578692 0.005330703 0.006130164 -0.004419173 0.002360093 0.000047799 0.007587430 0.005615273 -0.006259668 0.072106795 0.014414327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.66104276325 -1145.66138665086 -0.000343887609 -1145.66139102938 -0.000004378522 -1145.66139246370 -0.000001434321 -1145.66139783974 -0.000005376040 -1145.66139827539 -0.000000435651 -1145.66139838496 -0.000000109569 -1145.66139932156 -0.000000936595 -1145.66139942896 -0.000000107409 -1145.66139943752 -0.000000008555 -1145.66139943820 -0.000000000677 -1145.66139943829 -0.000000000098 -1145.66139943834 -0.000000000052 -1145.66139944 13 1.139809819668e+03 -7.008658745043e+03 2.552150144232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805817 -18.749814 -14.038765 -14.009902 -10.050093 -9.972929 -9.955449 -9.947447 -9.944185 -9.938331 -9.931967 -9.927293 -9.927179 -9.919444 -9.919427 -9.917389 -9.917375 -9.913201 -9.913183 -9.913155 -9.913136 -9.911627 -9.911568 -9.911447 -9.911403 -9.910775 -9.910311 -1.011072 -0.936931 -0.860457 -0.832714 -0.803266 -0.789209 -0.779577 -0.752569 -0.707436 -0.690086 -0.681654 -0.681219 -0.679343 -0.674843 -0.648591 -0.600665 -0.570720 -0.566811 -0.555540 -0.550114 -0.547204 -0.538572 -0.523197 -0.511061 -0.486349 -0.471945 -0.461590 -0.437996 -0.435070 -0.433056 -0.416772 -0.416234 -0.412891 -0.411355 -0.402253 -0.395997 -0.394284 -0.388102 -0.380771 -0.378334 -0.377416 -0.368712 -0.368007 -0.354968 -0.342301 -0.333330 -0.332743 -0.325416 -0.321491 -0.317465 -0.316468 -0.311065 -0.305838 -0.305388 -0.293028 -0.287350 -0.257945 -0.240170 -0.239384 -0.236877 -0.235889 -0.232220 -0.229071 -0.226199 -0.226054 -0.217977 -0.082698 -0.054583 -0.052508 -0.050316 -0.043296 -0.035800 -0.035319 -0.008215 0.001063 0.046836 0.057919 0.066412 0.072751 0.075482 0.082818 0.091523 0.095460 0.100309 0.104986 0.113295 0.114745 0.125140 0.129697 0.134425 0.135261 0.137158 0.139729 0.141742 0.142248 0.143076 0.156192 0.159425 0.168917 0.169970 0.177314 0.184876 0.188735 0.192969 0.200387 0.206965 0.211060 0.216832 0.223827 0.226400 0.226881 0.230921 0.242027 0.243967 0.255717 0.259633 0.261537 0.270309 0.273151 0.279176 0.280341 0.285913 0.287741 0.292971 0.294458 0.294995 0.297382 0.312340 0.320034 0.322987 0.330658 0.333938 0.338171 0.343762 0.346975 0.348008 0.351636 0.358489 0.360542 0.364920 0.365466 0.372801 0.376119 0.386023 0.393611 0.395559 0.398686 0.403931 0.405870 0.408669 0.412893 0.414018 0.416539 0.420671 0.428265 0.433748 0.438788 0.441540 0.450487 0.459044 0.464725 0.467371 0.472648 0.472743 0.479169 0.489248 0.493667 0.504447 0.514163 0.524468 0.538794 0.539549 0.544743 0.558016 0.558149 0.564759 0.577957 0.596511 0.601024 0.604657 0.608277 0.616807 0.618243 0.620325 0.621818 0.632078 0.640839 0.652203 0.653313 0.665183 0.675244 0.692679 0.704783 0.719249 0.719586 0.723697 0.724860 0.744477 0.753821 0.759595 0.766524 0.803789 0.819420 0.829200 0.843880 0.863061 0.866825 0.881994 0.882561 0.898417 0.909551 0.911057 0.915303 0.918980 0.931029 0.935127 0.936834 0.942595 0.962970 0.979986 0.991253 1.010429 1.028057 1.037043 1.051333 1.052258 1.058344 1.060076 1.087451 1.095917 1.122094 1.133962 1.141619 1.171115 1.173414 1.194609 1.206559 1.222709 1.236086 1.247171 1.257018 1.293640 1.320809 1.350012 1.357404 1.365879 1.391706 1.487579 1.499315 1.537932 1.663118 1.751919 22.243149 22.344508 22.390328 22.416817 22.476614 22.533809 22.546699 22.548868 22.551694 22.568856 22.571551 22.588215 22.606910 22.642196 22.649435 22.660553 22.680255 22.696731 22.698972 22.752322 22.759137 22.781943 22.796883 31.452611 31.492723 41.529320 41.550253 29.115694 29.117497 22.046447 22.047980 15.960250 15.956985 15.954585 15.953746 15.947375 15.958278 15.953995 15.953396 15.954244 15.953668 15.955143 15.953538 15.954962 15.953735 15.955289 15.953698 15.955472 15.955710 15.955826 15.955594 15.955753 15.956262 15.956179 2.431382 2.750479 2.059652 2.122050 1.596795 1.530952 1.497653 1.598268 1.654983 1.614946 1.637800 1.599562 1.618218 1.665563 1.704153 1.647928 1.747336 1.449296 1.424875 1.551143 1.486190 1.571878 1.494052 1.482139 1.185111 1.100542 1.195579 1.364077 1.577312 1.424330 1.276999 1.570092 1.233667 1.475348 1.401916 1.543898 1.397088 1.181346 1.179057 1.575142 1.197534 1.417545 1.421709 1.562862 1.475134 1.309233 1.127809 1.083034 1.403364 1.377312 1.431583 1.342444 1.370407 1.609693 1.826226 1.527958 2.364838 1.257000 2.055348 1.359748 1.194809 1.138175 1.166524 1.709769 1.899654 1.365097 1.658906 1.504071 1.338033 1.539588 1.406702 1.455112 1.517487 2.412563 1.865815 1.910295 1.930017 1.462910 1.505991 1.373287 1.664161 1.387023 1.338540 1.306584 1.614934 1.416940 1.246937 1.136619 1.180802 1.420151 1.153011 1.443255 1.239466 1.177773 1.252831 1.224510 1.454744 1.199134 1.105087 1.423284 1.297008 2.106952 0.799570 1.470336 1.914322 1.376592 0.881516 1.918659 1.161851 1.203522 1.178385 1.450714 1.387944 1.412659 1.167821 1.344700 1.562544 1.208553 1.453996 1.285691 1.757462 1.257573 1.898437 1.168301 1.561552 1.203287 1.631576 1.452430 1.371519 1.637163 2.186774 1.687311 1.393162 1.657967 1.902802 1.716078 1.535291 1.861335 1.607530 1.688674 1.515683 1.700383 1.665488 1.698574 2.037740 2.058759 1.608884 2.034423 1.891485 1.928139 1.649207 2.300162 1.897768 1.885204 1.844329 2.427525 1.959634 1.644340 1.982587 2.135200 2.279387 1.840179 2.259979 1.941248 1.849120 1.785344 2.909517 1.956679 2.020889 1.541906 2.716362 1.933454 2.093257 2.301474 2.145696 2.351249 1.864707 2.184207 2.133643 2.259613 1.910149 3.144483 3.424411 2.214749 3.148144 2.182740 1.776374 1.870512 1.971880 1.919485 2.484333 2.234594 2.373685 2.229763 2.558941 2.584637 2.232343 2.286095 2.467636 2.490458 2.313336 2.747774 2.822263 2.066768 2.957968 3.911634 2.818793 2.798975 2.904779 2.688145 2.882490 2.951837 2.898936 2.938592 2.979464 2.933163 2.738067 2.915781 2.859635 2.801635 3.078491 2.930979 3.056598 3.110087 2.759180 2.794694 2.897981 2.798834 2.610520 2.835084 2.725795 3.080871 2.538663 2.508555 2.798250 2.746639 2.516438 2.983838 2.833395 3.025814 2.876965 3.120129 2.691169 3.788026 2.723648 3.703830 2.787983 2.975122 3.033780 2.987332 5.082324 5.395836 57.411766 57.396847 57.404493 57.405487 57.411765 57.393109 57.405865 57.406575 57.406721 57.400500 57.408905 57.403828 57.389584 57.403434 57.398702 57.395139 57.396941 57.397753 57.403758 57.385485 57.386680 57.390784 57.387267 80.073959 80.059820 105.844096 105.844754 1.139809819668D+03 PT5074.100S 2017-04-30T01:57:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.314569 -0.240462 0.016006 -0.372163 -0.050977 0.409096 0.374565 0.139541 0.334912 -0.396194 -0.391852 -0.396224 -0.391862 -0.368119 -0.367781 -0.360455 -0.360608 0.389645 -0.237414 -0.231969 -0.237346 -0.232001 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0.52331 0.77716 0.89230 0.93452 0.20984 0.05662 0.08935 1.17442 0.81413 0.75617 0.52014 0.91748 0.75146 0.93432 0.01982 0.24321 0.09061 1.17441 0.81412 0.75572 0.52332 0.77715 0.89230 0.93453 0.20959 0.05680 0.08951 1.17442 0.81413 0.75617 0.52012 0.91746 0.75146 0.93434 0.01964 0.24320 0.09077 1.17442 0.81416 0.75584 0.53793 0.78040 0.91230 0.90959 0.22446 0.15700 -0.03111 1.17442 0.81416 0.75580 0.53610 0.94024 0.75206 0.90953 0.14152 0.24234 -0.02983 1.17461 0.81353 0.78390 0.35250 0.80492 0.92625 0.78996 0.22384 0.17027 0.21339 1.17456 0.81442 0.80078 0.13488 0.84896 0.82413 0.78519 0.08779 0.10305 0.15832 1.17424 0.81446 0.73212 0.69662 0.86154 0.87726 0.95245 0.13276 0.15604 0.20442 0.51581 0.26125 0.51570 0.25495 0.51582 0.26119 0.51570 0.25493 0.51459 0.24801 0.51460 0.24787 0.51177 0.24000 0.51177 0.24001 0.51589 0.25559 0.51574 0.25599 0.51590 0.25560 0.51574 0.25599 0.51562 0.25370 0.51566 0.25376 0.49002 0.17591 0.51131 0.25788 0.50480 0.22371 0.51129 0.25760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.359564 -0.252837 -0.008038 -0.370790 -0.039046 0.367798 0.340077 0.142871 0.320240 -0.375924 -0.372687 -0.376129 -0.372761 -0.354124 -0.354534 -0.353670 -0.353460 0.411026 -0.227350 -0.221760 -0.227444 -0.221714 -0.234993 -0.236336 -0.253185 0.267920 -0.601897 0.222937 0.229347 0.222987 0.229372 0.237406 0.237539 0.248226 0.248217 0.228515 0.228265 0.228504 0.228264 0.230671 0.230578 0.334068 0.230814 0.271489 0.231117 0.00000 1.30305520e+00 1.11249394e+00 -1.33983933e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3120 2.8277 -0.0034 4.3549 -112.6852 -173.7259 -137.2233 -15.1587 -0.0091 -0.0332 28.5262 -32.5144 3.9882 -15.1587 -0.0091 -0.0332 247.0757 97.3606 -0.0458 60.4866 -42.6881 -0.0289 -24.6082 -1.4380 0.0276 0.0030 -9294.4708 -3122.3724 -828.8469 -153.4581 -0.3970 -17.9546 0.0354 -1.0230 0.2019 -2973.6175 -2216.6490 -614.7362 -0.0449 -0.0685 19.3279 0 -1145.6613994 7.147E-9 8.693E-5 21.2085434,-24.1736706,2.9651272,-11.2701199,-0.0067733,-0.0246619 C01 [X(C23H18N2O2)] 1.3030552 1.1124939 -0.0013398 @ -0.000032480 0.000005682 -0.000014358 0.000008412 0.000062332 0.000004579 -0.000063943 -0.000291436 0.000090996 -0.000278430 -0.000019871 -0.000001833 0.000032662 -0.000020196 -0.000008579 0.000123086 0.000066981 -0.000013215 -0.000183221 -0.000105452 -0.000003723 0.000208453 -0.000073380 0.000100234 -0.000233772 0.000033686 0.000000796 -0.000076030 -0.000226324 0.000029428 0.000205760 0.000019661 -0.000014343 -0.000094145 -0.000204964 -0.000027664 0.000200715 0.000020732 0.000015125 0.000049269 0.000005589 -0.000061600 0.000058642 -0.000015880 0.000061720 -0.000047378 0.000002831 0.000007837 -0.000050230 0.000010416 -0.000005407 0.000229481 -0.000000970 0.000007371 0.000055002 0.000140075 0.000102302 -0.000129802 -0.000003061 -0.000110787 0.000056665 0.000135383 -0.000107226 -0.000128746 -0.000003765 0.000112066 -0.000002352 0.000046458 0.000003130 -0.000046693 0.000012675 -0.000000524 -0.000108241 0.000288416 -0.000171236 0.000045728 -0.000010180 0.000012656 -0.000015102 -0.000054165 -0.000001046 -0.000010561 0.000017348 0.000047429 -0.000008992 0.000015581 -0.000049693 -0.000013045 0.000019234 -0.000047048 -0.000008294 0.000019415 0.000048927 -0.000002297 -0.000011020 -0.000062241 -0.000002230 -0.000011087 0.000062653 0.000021109 -0.000027174 -0.000107337 0.000019837 -0.000026532 0.000107762 0.000029507 0.000046394 0.000052503 -0.000052951 -0.000005199 -0.000053373 0.000030013 0.000047262 -0.000052349 -0.000053732 -0.000005046 0.000053431 0.000046194 0.000070572 -0.000000146 -0.000083360 -0.000006589 0.000000480 0.000095037 -0.000014967 -0.000012607 0.000119548 0.000031477 0.000083990 -0.000032319 0.000000253 -0.000006375 0.000123225 0.000018807 -0.000072707 336.25829999999974 AuxInfo=1/0/N:27,23,24,19,21,20,22,10,12,11,13,14,15,16,17,25,9,6,7,18,8,5,26,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,26.1/rA:45OO1N1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s6;s7;s6;s7;s9;s9;s14;s15;s1s16s17;s10;s11;s12;s13;s19s21;s20s22;s3s8;s1s2s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000027699 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:27,23,24,19,21,20,22,10,12,11,13,14,15,16,17,25,9,6,7,18,8,5,26,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,26.1/rA:45OO1N1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s6;s7;s6;s7;s9;s9;s14;s15;s1s16s17;s10;s11;s12;s13;s19s21;s20s22;s3s8;s1s2s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27062.inp" -scrdir="/scratch/" chk=000027699-Freq.chk nprocshared=8 mem=31GB #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 000027699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000086 0.023508 0.006416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.405680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.0374190132 306 720 306 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,23,24,19,21,20,22,10,12,11,13,14,15,16,17,25,9,6,7,18,8,5,26,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,26.1/rA:45OO1N1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s6;s7;s6;s7;s9;s9;s14;s15;s1s16s17;s10;s11;s12;s13;s19s21;s20s22;s3s8;s1s2s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381708 0.000000 7.184213 8.468931 0.000000 2.266440 2.357036 9.446099 0.000000 6.645284 6.877407 3.564490 8.622872 0.000000 6.478024 6.186536 5.008362 8.198062 1.503336 0.000000 8.114806 8.374443 3.686366 10.122056 1.504814 2.559978 0.000000 5.749774 6.415834 2.640492 7.874084 1.374931 2.515845 2.513930 0.000000 4.242440 5.025799 3.534764 6.373248 2.546159 3.010375 3.930305 1.508176 0.000000 6.653387 6.104310 5.843479 8.197421 2.536279 1.418407 3.412043 3.404470 3.672796 0.000000 8.907876 9.171678 4.148897 10.908774 2.537408 3.413569 1.418388 3.400868 4.781284 4.488597 0.000000 6.657938 6.111901 5.843414 8.203111 2.536267 1.418408 3.410234 3.406146 3.676117 2.445325 3.761455 0.000000 8.907616 9.169354 4.150081 10.907694 2.537311 3.413525 1.418385 3.400580 4.780981 3.763803 2.445862 4.486546 0.000000 3.732035 4.570107 4.256723 5.795142 3.433612 3.678498 4.785998 2.538338 1.417106 4.535889 5.325190 3.824297 5.859633 0.000000 3.732081 4.568318 4.255444 5.794351 3.435166 3.681702 4.786973 2.538279 1.417111 3.824170 5.860654 4.542532 5.325685 2.445357 0.000000 2.446475 3.501895 5.415288 4.446156 4.721044 4.727945 6.135371 3.836888 2.456026 5.353442 6.716291 4.764205 7.149141 1.410730 2.827526 0.000000 2.446559 3.499582 5.414259 4.445139 4.722180 4.730460 6.136133 3.836843 2.456026 4.762835 7.150047 5.360250 6.716608 2.827532 1.410720 2.455582 0.000000 1.427445 2.824472 5.893128 3.598121 5.230784 5.158966 6.692275 4.324655 2.816656 5.436536 7.499694 5.441040 7.499374 2.430239 2.430235 1.408167 1.408176 0.000000 6.986924 5.945403 7.210744 8.198279 3.833702 2.456189 4.659874 4.688821 4.715661 1.411848 5.571267 2.822730 5.006274 5.346119 4.759000 5.931749 5.406308 5.947159 0.000000 10.292077 10.566391 4.936333 12.310751 3.835165 4.664547 2.456135 4.682597 6.122064 5.574630 1.412123 5.007142 2.823338 6.708253 7.140286 8.107558 8.469975 8.877601 6.602979 0.000000 6.991229 5.953165 7.210689 8.203937 3.833697 2.456193 4.658562 4.690033 4.718234 2.822736 5.004529 1.411848 5.569623 4.757823 5.352860 5.406368 5.938893 5.951252 2.443236 6.131855 0.000000 10.291854 10.564377 4.937330 12.309796 3.835101 4.664513 2.456132 4.682389 6.121829 5.010021 2.823333 5.571974 1.412125 7.139553 6.708538 8.469301 8.107730 8.877333 6.134182 2.443771 6.600750 0.000000 7.152989 5.869978 7.810212 8.203375 4.344601 2.841630 5.176356 5.219499 5.164806 2.449582 5.791474 2.449581 5.791433 5.446436 5.450812 5.959756 5.963796 6.192333 1.413349 6.849656 1.413351 6.849620 0.000000 10.923384 11.202414 5.291643 12.959295 4.345869 5.182187 2.841246 5.211551 6.697439 5.796463 2.449809 5.793457 2.449813 7.508780 7.509207 8.895454 8.895812 9.496665 6.851331 1.413499 6.848807 1.413498 7.324733 0.000000 6.466529 7.512509 1.197360 8.694801 2.449829 3.844639 2.899396 1.443915 2.494619 4.702722 3.567630 4.703999 3.567203 3.351720 3.349702 4.603892 4.602402 5.098173 6.048408 4.610217 6.049398 4.609890 6.625110 5.056519 0.000000 1.436861 1.250420 8.343586 1.373252 7.284528 6.825858 8.787459 6.599463 5.116094 6.844577 9.584799 6.850657 9.583477 4.588512 4.587543 3.316674 3.315352 2.453051 6.884547 10.986247 6.890561 10.985097 6.909608 11.627990 7.511833 0.000000 3.673398 2.929392 10.801940 1.464867 9.697450 9.101193 11.202114 9.073334 7.597073 8.994216 11.983495 9.000319 11.982036 7.013350 7.012585 5.692056 5.691131 4.911746 8.782721 13.388320 8.788939 13.387018 8.679230 14.042136 9.992874 2.483788 0.000000 6.837237 6.498698 5.615633 8.450497 2.744567 2.179997 3.471967 3.443335 3.792127 1.096067 4.751049 3.439375 3.455704 4.906032 3.669625 5.720575 4.698697 5.617740 2.176719 5.734065 3.918798 4.717839 3.441430 5.724430 4.561468 7.131996 9.303700 0.000000 8.564222 8.820319 4.322425 10.521658 2.745063 3.472791 2.179823 3.440483 4.635146 4.750705 1.095887 3.453719 3.439571 4.886320 5.874752 6.251171 7.053948 7.196831 5.731286 2.177047 4.713365 3.919199 5.720478 3.441655 3.699889 9.220585 11.581558 5.199250 0.000000 6.845183 6.511440 5.615529 8.460383 2.744548 2.180000 3.468775 3.446308 3.797898 3.439377 3.451061 1.096068 4.747607 3.673701 4.914182 4.704213 5.729520 5.625560 3.918795 4.712311 2.176717 5.729461 3.441429 5.718963 4.563828 7.142441 9.314261 4.346229 2.849387 0.000000 8.563746 8.816016 4.324484 10.519666 2.744899 3.472690 2.179817 3.439992 4.634599 3.455573 3.439570 4.749169 1.095887 5.873477 4.886655 7.052759 6.251291 7.196244 4.714686 3.919203 5.730003 2.177054 5.720366 3.441661 3.699188 9.218142 11.578871 2.853569 4.345984 5.196814 0.000000 4.615410 5.344724 4.247101 6.576613 3.468143 3.799440 4.636808 2.743945 2.178094 4.908892 4.883185 3.674681 5.870664 1.095159 3.437920 2.173254 3.922671 3.423885 5.717630 6.240732 4.701731 7.039665 5.634664 7.202065 3.413579 5.410109 7.747502 5.401121 4.261262 3.216098 6.085014 0.000000 4.615485 5.342038 4.244782 6.575393 3.470874 3.804969 4.638589 2.743832 2.178090 3.678369 5.872205 4.916903 4.884449 3.437915 1.095160 3.922666 2.173250 3.423887 4.706908 7.040760 5.726369 6.241510 5.642213 7.202845 3.410024 5.408670 7.746296 3.215845 6.086753 5.409536 4.262566 4.342884 0.000000 2.664840 3.622554 6.171414 4.306446 5.547211 5.492465 6.915155 4.724220 3.453835 6.202158 7.334937 5.284314 8.024313 2.187830 3.921406 1.094020 3.439772 2.169164 6.663328 8.718818 5.819441 9.305755 6.492117 9.618018 5.428169 3.358734 5.476650 6.673749 6.735927 5.079507 8.011670 2.521221 5.016533 0.000000 2.664977 3.618602 6.169828 4.304592 5.548915 5.496279 6.916347 4.724157 3.453837 5.284770 8.025554 6.210267 7.335649 3.921413 2.187823 3.439773 1.094021 2.169175 5.821717 9.306680 6.672456 8.719267 6.498647 9.618601 5.425944 3.356426 5.474949 5.075425 8.013195 6.683520 6.736504 5.016539 2.521220 4.331011 0.000000 7.399698 6.228484 7.946293 8.448186 4.708580 3.445660 5.468594 5.500858 5.464032 2.173874 6.471725 3.918180 5.590536 6.183042 5.258307 6.652324 5.799071 6.466438 1.095472 7.422258 3.437644 6.668571 2.179251 7.512082 6.813650 7.196096 8.934756 2.501128 6.727261 5.014242 5.135076 6.661848 5.058703 7.417248 6.023050 0.000000 10.974090 11.250062 5.600410 12.975983 4.710048 5.473362 3.445705 5.494824 6.883648 6.475221 2.174167 5.591709 3.918820 7.304604 7.999479 8.695457 9.289230 9.579891 7.422508 1.095505 6.666461 3.438193 7.510631 2.179522 5.366410 11.665834 14.045447 6.730127 2.501709 5.132745 5.014675 6.701070 7.986905 9.204582 10.176394 8.285501 0.000000 7.406961 6.241694 7.946204 8.457987 4.708569 3.445664 5.466590 5.502699 5.467995 3.918189 5.587705 2.173875 6.469222 5.259073 6.191181 5.801615 6.661571 6.473159 3.437651 6.664711 1.095475 7.418736 2.179263 7.507964 6.815213 7.206363 8.945665 5.014248 5.132814 2.501121 6.725372 5.055054 6.671486 6.023269 7.428529 4.345613 7.050060 0.000000 10.973717 11.246691 5.601984 12.974368 4.709951 5.473303 3.445698 5.494510 6.883276 5.594631 3.918814 6.472572 2.174164 7.998703 7.304645 9.288468 8.695386 9.579447 6.668879 3.438194 7.420204 1.095504 7.510558 2.179522 5.365915 11.663903 14.043234 5.138533 5.014669 6.725608 2.501712 7.985871 6.701544 10.175423 9.204746 7.054209 4.346170 8.281857 0.000000 7.677703 6.101555 8.896196 8.458473 5.439875 3.936900 6.238978 6.293090 6.143808 3.442352 6.805447 3.442355 6.805409 6.336900 6.341394 6.697184 6.701480 6.864243 2.180407 7.808119 2.180414 7.808083 1.095281 8.266754 7.707929 7.240091 8.754826 4.346096 6.709597 4.346101 6.709487 6.534782 6.542561 7.142710 7.149803 2.513043 8.423914 2.513065 8.423841 0.000000 12.009823 12.294640 6.151580 14.053413 5.441275 6.245432 3.936651 6.284758 7.777957 6.811228 3.442674 6.808033 3.442679 8.578498 8.578805 9.971248 9.971508 10.582627 7.810594 2.180530 7.807829 2.180534 8.267424 1.095411 6.039681 12.723132 15.137288 6.714160 4.346484 6.708339 4.346494 8.239001 8.239557 10.678798 10.679225 8.426209 2.513258 8.421625 2.513267 9.166883 0.000000 2.318966 3.222889 9.380267 1.020210 8.947368 8.681661 10.425452 8.068055 6.561147 8.750486 11.203270 8.755098 11.203008 5.971397 5.971387 4.601900 4.601898 3.746221 8.884817 12.594331 8.889330 12.594101 8.955652 13.239917 8.738567 2.051649 2.170500 8.937316 10.815817 8.945419 10.815340 6.750170 6.750164 4.436444 4.436440 9.165365 13.252582 9.173181 13.252191 9.288500 14.327369 0.000000 4.290572 3.689589 11.397685 2.130616 10.373079 9.792012 11.872937 9.729421 8.253076 9.567928 12.735338 9.799490 12.561189 7.800344 7.514303 6.499935 6.152273 5.558076 9.346405 14.129294 9.583095 13.972666 9.355060 14.707067 10.616840 3.215742 1.105346 9.781187 12.398148 10.180579 12.078336 8.607026 8.142569 6.386906 5.747555 9.390047 14.834350 9.805242 14.568108 9.407164 15.800474 2.573528 0.000000 3.933425 2.469914 10.806157 2.087424 9.345256 8.600267 10.839978 8.866265 7.443668 8.421693 11.619702 8.432214 11.614986 6.900635 6.895065 5.673914 5.667136 4.955066 8.067013 13.015838 8.077961 13.011632 7.889905 13.662996 9.908085 2.537907 1.101459 8.796203 11.228230 8.814172 11.219546 7.613686 7.604748 5.510039 5.497715 8.182332 13.674832 8.201559 13.667706 7.871146 14.753615 3.019173 1.792710 0.000000 4.286693 3.676235 11.391371 2.131547 10.359613 9.775647 11.859454 9.718761 8.243176 9.777765 12.547822 9.554538 12.721811 7.503570 7.792516 6.142570 6.493815 5.550986 9.558820 13.959250 9.330528 14.115721 9.333618 14.693503 10.608902 3.208289 1.105479 10.157119 12.065218 9.772329 12.384735 8.130719 8.599900 5.737323 6.383191 9.777359 14.554854 9.376968 14.820807 9.384201 15.786892 2.581248 1.799551 1.792479 0.000000 C23H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,23,24,19,21,20,22,10,12,11,13,14,15,16,17,25,9,6,7,18,8,5,26,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,26.1/rA:45OO1N1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s6;s7;s6;s7;s9;s9;s14;s15;s1s16s17;s10;s11;s12;s13;s19s21;s20s22;s3s8;s1s2s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s4;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776900 0.0938511 0.0818466 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= 19701 NPrTT= 102096 LenC2= 15971 LenP2D= 49483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1145.25633528183 -1145.15216592324 0.104169358589 -1145.50958487680 -0.357418953558 -1145.43164649592 0.077938380876 -1145.59768387735 -0.166037381427 -1145.65452507600 -0.056841198647 -1145.66047725604 -0.005952180039 -1145.66130402016 -0.000826764120 -1145.66138870373 -0.000084683571 -1145.66139740806 -0.000008704329 -1145.66138027827 0.000017129787 -1145.66138105610 -0.000000777834 -1145.66138112859 -0.000000072491 -1145.66138179318 -0.000000664581 -1145.66138195069 -0.000000157511 -1145.66138196321 -0.000000012526 -1145.66138196448 -0.000000001267 -1145.66138196450 -0.000000000016 -1145.66138196456 -0.000000000066 -1145.66138196 19 1.139809927127e+03 -7.008658890342e+03 2.552150162237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 4160749568 MDV= 3057284327 LenX= 3057284327 LenY= 3057190250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641494. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.02D+02 9.71D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.88D+02 4.99D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.23D+00 1.14D-01. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.75D-03 4.66D-03. 112 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 6.48D-07 6.93D-05. 21 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 5.34D-11 5.69D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.41D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 676 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.134 -24.949 229.209 0.040 0.052 216.483 517.647 -42.927 443.764 0.177 0.056 488.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4413.800S 2017-04-30T02:06:28.000+02:00 -18.80582 -18.74982 -14.03877 -14.00990 -10.05010 -9.97293 -9.95545 -9.94744 -9.94419 -9.93833 -9.93196 -9.92729 -9.92717 -9.91944 -9.91943 -9.91739 -9.91737 -9.91320 -9.91318 -9.91315 -9.91313 -9.91163 -9.91157 -9.91145 -9.91140 -9.91077 -9.91031 -1.01107 -0.93693 -0.86046 -0.83271 -0.80327 -0.78921 -0.77958 -0.75257 -0.70744 -0.69009 -0.68165 -0.68122 -0.67934 -0.67484 -0.64859 -0.60066 -0.57072 -0.56681 -0.55554 -0.55011 -0.54720 -0.53857 -0.52320 -0.51106 -0.48635 -0.47194 -0.46159 -0.43800 -0.43507 -0.43306 -0.41677 -0.41623 -0.41289 -0.41135 -0.40225 -0.39600 -0.39428 -0.38810 -0.38077 -0.37833 -0.37742 -0.36871 -0.36801 -0.35497 -0.34230 -0.33333 -0.33274 -0.32541 -0.32149 -0.31747 -0.31647 -0.31106 -0.30584 -0.30539 -0.29303 -0.28735 -0.25795 -0.24017 -0.23939 -0.23688 -0.23589 -0.23222 -0.22907 -0.22620 -0.22606 -0.21798 -0.08270 -0.05458 -0.05250 -0.05032 -0.04329 -0.03580 -0.03532 -0.00822 0.00106 0.04684 0.05792 0.06641 0.07275 0.07548 0.08282 0.09152 0.09546 0.10031 0.10498 0.11330 0.11475 0.12514 0.12970 0.13443 0.13526 0.13716 0.13973 0.14174 0.14225 0.14308 0.15619 0.15942 0.16891 0.16997 0.17731 0.18488 0.18873 0.19297 0.20039 0.20697 0.21106 0.21683 0.22383 0.22641 0.22688 0.23093 0.24201 0.24397 0.25572 0.25963 0.26154 0.27031 0.27317 0.27918 0.28035 0.28592 0.28774 0.29298 0.29446 0.29501 0.29739 0.31234 0.32004 0.32299 0.33066 0.33394 0.33816 0.34376 0.34699 0.34801 0.35165 0.35849 0.36055 0.36493 0.36548 0.37280 0.37612 0.38603 0.39361 0.39556 0.39868 0.40394 0.40588 0.40867 0.41289 0.41402 0.41654 0.42068 0.42827 0.43376 0.43879 0.44156 0.45050 0.45904 0.46473 0.46737 0.47265 0.47275 0.47918 0.48925 0.49367 0.50445 0.51417 0.52447 0.53879 0.53955 0.54474 0.55803 0.55815 0.56476 0.57797 0.59652 0.60103 0.60465 0.60827 0.61681 0.61824 0.62033 0.62182 0.63208 0.64084 0.65218 0.65331 0.66517 0.67525 0.69267 0.70478 0.71924 0.71959 0.72370 0.72487 0.74448 0.75382 0.75960 0.76654 0.80380 0.81942 0.82920 0.84388 0.86306 0.86682 0.88200 0.88256 0.89841 0.90955 0.91106 0.91531 0.91898 0.93102 0.93513 0.93684 0.94260 0.96296 0.97999 0.99125 1.01042 1.02804 1.03705 1.05133 1.05225 1.05833 1.06008 1.08745 1.09592 1.12210 1.13395 1.14162 1.17112 1.17342 1.19461 1.20656 1.22272 1.23609 1.24717 1.25700 1.29364 1.32082 1.35001 1.35741 1.36588 1.39171 1.48758 1.49932 1.53793 1.66311 1.75192 22.24315 22.34450 22.39033 22.41682 22.47662 22.53381 22.54670 22.54887 22.55169 22.56886 22.57155 22.58822 22.60691 22.64220 22.64944 22.66055 22.68026 22.69673 22.69897 22.75233 22.75914 22.78195 22.79688 31.45261 31.49272 41.52931 41.55025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.359576 -0.252837 -0.008013 -0.370795 -0.038967 0.367792 0.340146 0.142915 0.320250 -0.375930 -0.372733 -0.376135 -0.372808 -0.354116 -0.354525 -0.353705 -0.353497 0.411118 -0.227358 -0.221765 -0.227452 -0.221719 -0.235010 -0.236338 -0.253244 0.267908 -0.601914 0.222935 0.229351 0.222985 0.229376 0.237391 0.237524 0.248224 0.248215 0.228516 0.228264 0.228504 0.228263 0.230674 0.230576 0.334072 0.230818 0.271498 0.231120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.359576 -0.252837 -0.008013 -0.036723 -0.038967 0.367792 0.340146 0.142915 0.320250 -0.152994 -0.143382 -0.153150 -0.143432 -0.116725 -0.117001 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