Gaussian 09 GINC-KIMIK2034 CBGUSER 000029193 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 228.16199999999986 0 1 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22547.inp" -scrdir="/scratch/" chk=000029193.chk nprocshared=4 mem=7GB #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 000029193 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 18 18 18 8 17 17 7 15 16 17 18 37 6 11 12 19 8 10 8 9 13 14 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 1.3647 1.4068 1.2275 1.414 1.4476 1.4476 1.3797 1.4444 1.0154 1.4934 1.5397 1.5397 1.0959 1.395 1.3948 1.3949 1.3949 1.395 1.4941 1.3948 1.0864 1.0952 1.0955 1.0958 1.0957 1.0956 1.0953 1.0868 1.0948 1.0943 1.0958 1.0948 1.0957 1.0953 1.0946 1.0952 1.0953 1.0926 1.0924 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 15 17 17 18 6 6 6 11 11 12 5 5 8 3 3 8 1 1 6 7 7 13 6 6 13 5 5 5 21 21 22 5 5 5 24 24 25 9 9 10 9 9 9 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 2 4 4 4 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 15 16 16 18 37 37 11 12 19 12 19 19 8 10 10 8 9 9 6 7 7 13 14 14 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 38 39 40 39 40 40 114.8077 120.2997 120.294 119.4032 123.5647 118.2064 118.2288 112.4053 112.4103 110.4429 109.8942 105.3826 105.8732 120.8256 119.1652 120.0092 119.8885 120.1146 119.9969 119.7851 120.2189 119.9959 119.9981 121.2057 118.7962 119.993 121.3647 118.6423 112.0536 110.5154 110.7861 107.6218 107.8522 107.8472 110.8193 110.4921 112.0559 107.8274 107.853 107.6275 120.0068 120.9632 119.03 110.8857 110.6333 111.6713 109.448 106.8051 107.2505 110.2581 112.0956 110.4257 108.1731 108.269 107.4899 111.1506 110.5187 111.3976 108.3889 107.6452 107.5965 123.7872 110.6144 125.5983 108.1854 111.4109 108.1672 109.865 109.3187 109.8427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 17 17 8 8 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 18 18 37 37 17 17 17 37 37 37 11 11 12 12 19 19 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 5 5 10 10 5 5 8 8 3 3 9 9 3 3 8 8 7 7 14 14 7 7 7 13 13 13 6 6 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 8 8 17 17 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 13 13 13 13 6 7 2 4 8 9 8 9 31 32 33 31 32 33 34 35 36 34 35 36 1 2 1 2 38 39 40 38 39 40 8 10 8 10 8 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 7 1 7 13 20 13 20 1 6 1 6 13 14 13 14 10 27 10 27 28 29 30 28 29 30 9 27 9 27 -90.0081 90.0509 -0.1197 179.9992 -89.9982 90.0039 89.3541 -90.6438 110.2492 -10.324 -130.146 -69.1089 170.3179 50.4959 57.1593 -63.2357 177.204 -123.4826 116.1224 -3.4379 179.9935 0.115 0.0875 -179.791 122.1986 1.3352 -119.4888 -57.8954 -178.7588 60.4172 -117.6897 62.3052 117.6887 -62.3164 -0.31 179.6849 -65.1897 174.7879 55.3122 60.8065 -59.2159 -178.6916 174.4619 54.4395 -65.0362 -55.3419 -174.7991 65.1856 178.6647 59.2075 -60.8078 65.3249 -54.1323 -174.1476 0.0598 -179.999 -179.935 0.0062 179.9975 -0.0045 -0.0075 179.9904 -0.06 179.999 179.9379 -0.0031 179.9993 -0.0043 0.0014 179.9978 -0.0028 -179.954 -179.9993 0.0494 -55.7283 65.9044 -174.7155 124.2682 -114.0991 5.281 0.0058 179.958 -179.9922 -0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10730 LenP2D= 34548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00238 0.00244 0.00259 0.00381 0.00798 0.01008 0.01106 0.01389 0.01523 0.01553 0.01644 0.01835 0.01936 0.02144 0.02160 0.02166 0.02199 0.02292 0.02784 0.02955 0.03472 0.03923 0.04727 0.05350 0.05451 0.05509 0.05527 0.05833 0.06140 0.07134 0.07215 0.07330 0.07404 0.07495 0.07593 0.07797 0.07849 0.15155 0.15333 0.15851 0.15888 0.15972 0.15985 0.15999 0.16000 0.16001 0.16003 0.16005 0.16012 0.16018 0.16029 0.16058 0.16101 0.16130 0.16282 0.16349 0.16578 0.17090 0.17438 0.18299 0.21275 0.22193 0.22565 0.23436 0.23681 0.24629 0.24899 0.25191 0.25344 0.25858 0.26385 0.28497 0.28730 0.30472 0.32941 0.33478 0.33949 0.34107 0.34150 0.34154 0.34171 0.34178 0.34187 0.34207 0.34220 0.34238 0.34248 0.34271 0.34312 0.34435 0.34504 0.34509 0.34584 0.35102 0.35212 0.35235 0.35592 0.37258 0.38234 0.39396 0.39991 0.42802 0.43976 0.44587 0.45101 0.45282 0.46568 0.47577 0.49150 0.49315 0.49409 0.58526 0.91384 RFO step: Lambda=-4.39657256D-08. 1 2 0.00118553 0.00000085 0.00000071 0.00000023 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 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 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 2.71698 2.69361 2.36875 2.69428 2.78363 2.77549 2.60072 2.76747 1.92810 2.89433 2.92631 2.93999 2.09016 2.67312 2.67571 2.69850 2.70905 2.67305 2.86615 2.66350 2.06957 2.08994 2.09007 2.08821 2.08740 2.09104 2.09044 2.07295 2.09417 2.08705 2.08612 2.10280 2.08057 2.09382 2.08126 2.10444 2.09631 2.08968 2.08174 2.08964 2.05491 2.07783 2.11555 2.00400 2.13214 2.04516 2.10557 1.96914 1.91925 1.87746 1.93525 1.88047 1.87872 2.11561 2.12498 2.04049 2.13888 2.09000 2.05411 2.04995 2.07155 2.16137 2.07301 2.11177 2.09763 2.10823 2.08725 2.08771 1.94903 1.92173 1.94390 1.87272 1.88400 1.88994 1.93937 1.93054 1.92909 1.89667 1.87979 1.88672 2.12890 2.06945 2.08445 1.95919 1.92443 1.93331 1.86955 1.86987 1.90520 1.95253 1.92614 1.92235 1.87488 1.89526 1.89094 1.91965 1.98815 1.90093 1.88494 1.89041 1.87715 2.18585 1.88050 2.21683 1.94344 1.88267 1.94353 1.89551 1.90088 1.89663 -1.77918 1.38803 0.01496 -3.12839 -1.95802 1.20549 0.72802 -2.39165 1.56169 -0.52477 -2.61185 -1.15243 3.04430 0.95721 0.44841 -1.67036 2.51765 -3.13076 1.03366 -1.06152 -3.12237 0.01743 -0.00797 3.13183 2.06777 -0.01045 -2.09011 -1.04571 -3.12394 1.07959 -2.41830 0.79536 1.69448 -1.37505 -0.34676 2.86691 -1.13380 3.07084 0.97403 1.02781 -1.05073 3.13564 3.07960 1.00105 -1.09576 -0.97191 -3.08011 1.11411 3.12140 1.01319 -1.07577 1.06854 -1.03967 -3.12863 0.07383 -3.09482 -3.13648 -0.02195 3.07786 -0.06709 0.00538 -3.13957 0.01371 -3.10051 3.13381 0.01959 3.12023 0.02108 -0.00050 -3.09965 -0.01528 -3.12687 3.08422 -0.02737 -1.55546 0.52748 2.63833 1.62917 -2.57108 -0.46023 0.01295 3.12429 -3.12528 -0.01394 0.00006 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00004 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00010 0.00000 0.00000 0.00013 0.00002 0.00015 -0.00002 -0.00010 -0.00014 -0.00023 0.00112 0.00109 0.00109 0.00125 0.00122 0.00122 0.00000 0.00008 -0.00009 0.00000 2.71716 2.69359 2.36873 2.69440 2.78344 2.77561 2.60074 2.76748 1.92810 2.89429 2.92631 2.94004 2.09014 2.67295 2.67578 2.69859 2.70890 2.67313 2.86611 2.66344 2.06956 2.08992 2.09007 2.08822 2.08738 2.09103 2.09041 2.07294 2.09416 2.08708 2.08610 2.10286 2.08059 2.09380 2.08125 2.10436 2.09628 2.08966 2.08171 2.08965 2.05475 2.07772 2.11543 2.00398 2.13220 2.04523 2.10545 1.96916 1.91927 1.87753 1.93531 1.88038 1.87864 2.11572 2.12486 2.04049 2.13893 2.08994 2.05411 2.04998 2.07151 2.16139 2.07300 2.11185 2.09756 2.10820 2.08728 2.08770 1.94908 1.92176 1.94391 1.87272 1.88396 1.88988 1.93928 1.93053 1.92910 1.89670 1.87987 1.88671 2.12891 2.06946 2.08443 1.95931 1.92440 1.93332 1.86948 1.86982 1.90521 1.95275 1.92634 1.92227 1.87485 1.89513 1.89074 1.91956 1.98813 1.90092 1.88495 1.89040 1.87726 2.18589 1.88053 2.21677 1.94339 1.88271 1.94355 1.89556 1.90084 1.89662 -1.77850 1.38862 0.01516 -3.12815 -1.95736 1.20617 0.72810 -2.39156 1.55926 -0.52744 -2.61436 -1.15429 3.04220 0.95528 0.44784 -1.67087 2.51702 -3.13192 1.03256 -1.06274 -3.12279 0.01705 -0.00732 3.13251 2.06825 -0.01004 -2.08972 -1.04633 -3.12462 1.07889 -2.41676 0.79686 1.69591 -1.37365 -0.34528 2.86834 -1.13387 3.07072 0.97394 1.02783 -1.05077 3.13564 3.07949 1.00090 -1.09588 -0.97194 -3.08012 1.11412 3.12128 1.01311 -1.07584 1.06855 -1.03962 -3.12857 0.07367 -3.09488 -3.13660 -0.02197 3.07793 -0.06694 0.00540 -3.13946 0.01383 -3.10049 3.13391 0.01959 3.12023 0.02121 -0.00048 -3.09950 -0.01530 -3.12698 3.08408 -0.02760 -1.55434 0.52857 2.63942 1.63042 -2.56986 -0.45901 0.01295 3.12438 -3.12537 -0.01394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.004851 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.202688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 18 18 18 8 17 17 7 15 16 17 18 37 6 11 12 19 8 10 8 9 13 14 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 1.4378 1.4254 1.2535 1.4258 1.473 1.4687 1.3762 1.4645 1.0203 1.5316 1.5485 1.5558 1.1061 1.4146 1.4159 1.428 1.4336 1.4145 1.5167 1.4095 1.0952 1.1059 1.106 1.105 1.1046 1.1065 1.1062 1.097 1.1082 1.1044 1.1039 1.1128 1.101 1.108 1.1014 1.1136 1.1093 1.1058 1.1016 1.1058 -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 = -0.0001|-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 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 8 7 7 15 17 17 18 6 6 6 11 11 12 5 5 8 3 3 8 1 1 6 7 7 13 6 6 13 5 5 5 21 21 22 5 5 5 24 24 25 9 9 10 9 9 9 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 2 4 4 4 38 38 39 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 15 16 16 18 37 37 11 12 19 12 19 19 8 10 10 8 9 9 6 7 7 13 14 14 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 38 39 40 39 40 40 117.7376 119.0508 121.2119 114.8205 122.1627 117.1788 120.64 112.8233 109.9649 107.5707 110.8815 107.7432 107.6428 121.2153 121.7522 116.9112 122.5488 119.7483 117.6916 117.4536 118.6912 123.8376 118.7746 120.9954 120.1852 120.7925 119.5904 119.6169 111.6712 110.107 111.3771 107.2989 107.9455 108.2853 111.1178 110.6119 110.529 108.671 107.704 108.1008 121.9772 118.5708 119.4299 112.2534 110.2617 110.7705 107.1176 107.1355 109.16 111.8715 110.3598 110.1428 107.4229 108.5906 108.3426 109.9876 113.9128 108.9151 107.999 108.3123 107.5528 125.2397 107.745 127.0153 111.3508 107.8691 111.3563 108.6046 108.9127 108.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 8 8 15 15 16 16 7 7 7 16 16 16 7 7 7 15 15 15 18 18 37 37 17 17 17 37 37 37 11 11 12 12 19 19 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 5 5 10 10 5 5 8 8 3 3 9 9 3 3 8 8 7 7 14 14 7 7 7 13 13 13 6 6 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 8 8 17 17 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 14 14 13 13 13 6 7 2 4 8 9 8 9 31 32 33 31 32 33 34 35 36 34 35 36 1 2 1 2 38 39 40 38 39 40 8 10 8 10 8 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 7 1 7 13 20 13 20 1 6 1 6 13 14 13 14 10 27 10 27 28 29 30 28 29 30 9 27 9 -101.9393 79.5285 0.857 -179.2436 -112.1864 69.0693 41.7126 -137.0317 89.4784 -30.0668 -149.6478 -66.0294 174.4253 54.8443 25.6921 -95.7045 144.2507 -179.3793 59.2242 -60.8207 -178.8987 0.9984 -0.4565 179.4406 118.4746 -0.599 -119.7547 -59.9147 -178.9883 61.856 -138.5584 45.5709 97.0864 -78.7843 -19.8677 164.2616 -64.9617 175.9464 55.8076 58.8894 -60.2024 179.6588 176.448 57.3562 -62.7826 -55.6861 -176.4776 63.8337 178.8429 58.0514 -61.6373 61.223 -59.5685 -179.2572 4.2301 -177.3201 -179.7073 -1.2575 176.3482 -3.8442 0.3082 -179.8841 0.7856 -177.6463 179.5543 1.1224 178.7759 1.2076 -0.0287 -177.597 -0.8758 -179.1567 176.7128 -1.5682 -89.1214 30.2222 151.1652 93.3444 -147.312 -26.369 0.7422 179.0088 -179.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325168 0.000000 2.786748 3.609940 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1.29903 0.90947 0.94145 0.45755 0.04582 0.09024 1.15906 0.83131 0.81907 0.68188 1.01089 1.14558 0.98308 0.18695 0.40012 0.15878 1.17423 0.81406 0.72089 0.60345 0.89639 0.89087 0.86806 0.15242 0.07946 0.04079 1.17431 0.81379 0.75569 0.39063 0.91463 0.91725 0.79630 -0.12698 -0.32503 0.15456 1.17430 0.81377 0.75545 0.36459 0.93255 0.84059 0.83360 -0.00139 -0.09362 0.19117 1.17428 0.81365 0.76785 0.29512 0.82488 0.93001 0.83911 0.06933 0.07521 0.18009 1.17435 0.81376 0.75884 0.37084 0.90060 0.92425 0.78453 -0.13758 -0.16499 0.14237 1.17432 0.81394 0.75045 0.54219 0.91500 0.93939 0.78922 0.08818 0.21586 0.22107 1.17425 0.81427 0.72746 0.68669 0.92385 0.89243 0.89805 0.21906 0.19115 0.19148 1.17424 0.81428 0.72683 0.68874 0.91403 0.91644 0.88643 0.20940 0.23064 0.15824 1.17434 0.81395 0.74963 0.56566 0.92464 0.92405 0.79026 0.20985 0.10132 0.25146 1.17415 0.81425 0.72393 0.71877 0.89176 0.93236 0.92880 0.17756 0.22994 0.23601 1.17425 0.81432 0.73403 0.69192 0.93740 0.88436 0.87442 0.20432 0.17494 0.18247 1.17424 0.81435 0.73299 0.69630 0.94026 0.93025 0.82895 0.22008 0.20456 0.12481 1.17446 0.81425 0.79810 0.11469 0.83299 0.80715 0.84837 0.09816 0.13245 0.10006 1.17420 0.81441 0.73467 0.68916 0.85498 0.92403 0.93380 0.12511 0.17145 0.19224 0.52271 0.25000 0.52145 0.23593 0.51613 0.27137 0.51582 0.27081 0.51493 0.25742 0.51320 0.23654 0.51600 0.27505 0.51632 0.27411 0.52206 0.24273 0.51335 0.24242 0.51380 0.25500 0.51621 0.26066 0.52202 0.26342 0.51409 0.23678 0.52041 0.27093 0.52042 0.26247 0.51916 0.24934 0.51673 0.26486 0.49447 0.18065 0.51718 0.25350 0.50786 0.21989 0.51716 0.25240 1.5946 -1.3328 1.8074 2.7542 -92.5268 -100.0392 -112.5282 -5.3848 5.8513 -3.3030 9.1712 1.6589 -10.8301 -5.3848 5.8513 -3.3030 39.4947 -7.6220 8.0554 7.3191 -25.3544 4.9885 -2.0883 -6.7759 -1.2035 0.8569 -2709.0791 -2697.8508 -620.3487 -163.7937 41.9759 -79.7496 -30.8801 14.0351 -6.0207 -878.7270 -582.0540 -566.2276 -22.5614 16.8136 -16.7443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380096 0.000000 2.885981 3.500460 0.000000 2.263090 2.354227 4.274500 0.000000 2.872959 4.019498 5.068165 4.425927 0.000000 2.437912 3.633003 3.813584 4.480675 1.531614 0.000000 2.465291 3.331150 1.425752 4.389018 3.904799 2.507927 0.000000 1.437766 2.828838 2.502532 3.604651 2.567577 1.414554 1.427985 0.000000 3.762573 4.417286 2.473100 5.758430 4.413860 2.883508 1.433567 2.448855 0.000000 3.719222 4.622917 4.277173 5.804193 2.575492 1.415923 2.851726 2.412231 2.469638 0.000000 4.184859 5.565241 6.225145 5.780576 1.548534 2.565884 4.991311 3.781509 5.246699 3.059456 0.000000 3.666240 3.866033 5.803166 4.685995 1.555776 2.528537 4.678425 3.443173 5.118572 3.284445 2.556527 0.000000 4.215884 4.933874 3.755202 6.321782 3.869567 2.456568 2.451165 2.778177 1.414519 1.409462 4.426389 4.518234 0.000000 5.032690 5.479093 2.922851 6.867493 5.929895 4.398932 2.568049 3.854635 1.516699 3.850338 6.708484 6.592490 2.541385 0.000000 3.873379 3.557267 1.473033 4.741860 6.046954 4.815708 2.498445 3.569571 3.193456 5.171144 7.330837 6.482354 4.504675 3.227008 0.000000 2.860211 3.961717 1.468728 3.871563 5.452092 4.448936 2.521947 3.082561 3.716784 5.183017 6.546710 6.353455 4.884979 4.183147 2.478578 0.000000 1.425399 1.253486 3.340832 1.376242 3.620064 3.376886 3.217492 2.450836 4.513233 4.602181 5.097859 3.857339 5.045669 5.670407 3.818414 3.386160 0.000000 3.668094 2.920306 5.345330 1.464484 5.596500 5.747687 5.596812 4.914646 6.933149 7.031368 6.976839 5.540983 7.525812 7.956755 5.483289 4.972125 2.486873 0.000000 2.365003 3.805405 4.987678 3.635272 1.106065 2.142904 4.055179 2.632256 4.865433 3.438156 2.159927 2.164925 4.593456 6.357103 6.016531 5.085896 3.111840 4.841871 0.000000 4.608616 5.456859 5.372040 6.613975 2.785808 2.176159 3.946719 3.412426 3.452469 1.095170 2.794780 3.316056 2.170638 4.711057 6.239379 6.251704 5.459540 7.807924 3.809314 0.000000 4.931639 6.079434 6.651711 6.628038 2.210414 2.885979 5.309357 4.262550 5.278619 2.867712 1.105946 2.816542 4.216650 6.675113 7.681512 7.166712 5.798352 7.792974 3.096747 2.225407 0.000000 4.778789 6.065213 7.101039 6.036064 2.190617 3.515885 5.935471 4.634976 6.297133 4.122340 1.106018 2.803195 5.507008 7.776714 8.184793 7.309927 5.549181 7.119141 2.478323 3.802383 1.781529 0.000000 4.251168 6.007673 6.109499 6.001643 2.206021 2.810377 4.941398 3.844353 5.191373 3.251612 1.105035 3.527406 4.460299 6.580691 7.357316 6.290554 5.384439 7.309453 2.532550 3.107091 1.788103 1.792010 0.000000 3.317960 2.924538 5.351007 4.024391 2.208826 2.756048 4.389781 3.253280 4.979073 3.622286 3.523451 1.104606 4.631338 6.389721 5.836534 5.935936 3.136875 4.731584 2.523190 3.903929 3.839996 3.812391 4.384169 0.000000 4.352033 4.556628 6.747780 5.017153 2.203842 3.494809 5.684818 4.375656 6.194480 4.289296 2.795794 1.106531 5.579170 7.680188 7.441792 7.159335 4.449331 5.732979 2.505728 4.191486 3.140273 2.587135 3.818950 1.796428 0.000000 4.455717 4.492354 6.200120 5.649982 2.202543 2.813309 4.959902 3.915248 5.096800 3.070224 2.823253 1.106211 4.267533 6.503178 6.803570 6.944194 4.682491 6.484058 3.092159 2.835940 2.632415 3.183763 3.835914 1.785225 1.791290 0.000000 5.312711 5.925781 4.634166 7.409006 4.743856 3.444215 3.441004 3.875058 2.165254 2.170090 5.085755 5.296211 1.096956 2.724175 5.253126 5.812937 6.117671 8.589203 5.559726 2.489729 4.670428 6.163711 5.106011 5.479357 6.332827 4.859316 0.000000 5.508191 5.478224 3.308759 7.131750 6.451239 4.953172 3.110785 4.387187 2.191231 4.404123 7.352360 6.885541 3.114969 1.108187 3.113089 4.686469 5.896113 8.070326 6.908480 5.228397 7.271542 8.394975 7.358231 6.552858 7.987476 6.732181 3.201006 0.000000 5.063657 5.669374 2.560244 6.781817 6.399563 4.891323 2.709099 4.096750 2.163402 4.578172 7.211851 7.187104 3.393376 1.104422 2.906773 3.595751 5.720446 7.869707 6.660412 5.513100 7.315168 8.257521 6.973073 6.939000 8.244697 7.238693 3.702337 1.779971 0.000000 5.851506 6.449113 3.934379 7.814177 6.382697 4.874161 3.435310 4.580347 2.169458 4.059816 6.942802 7.097008 2.675849 1.103927 4.323455 5.093284 6.608181 8.957973 6.913325 4.737826 6.777795 8.041292 6.748075 7.033051 8.177308 6.889627 2.442803 1.779779 1.799640 0.000000 3.740084 2.879312 2.151574 4.099852 6.041838 5.009262 3.041746 3.752362 3.944283 5.565473 7.449424 6.290788 5.118125 4.210815 1.112752 2.827616 3.284865 4.616770 5.912086 6.609135 7.867316 8.200611 7.588953 5.503455 7.170288 6.701826 5.942893 4.010493 3.997511 5.314650 0.000000 4.396423 3.847807 2.123793 5.446327 6.133906 4.815665 2.624209 3.784640 2.847830 4.903959 7.381118 6.436352 4.072592 2.689176 1.100990 3.419842 4.350550 6.167658 6.294727 5.910353 7.576952 8.286641 7.485118 5.807838 7.458671 6.581112 4.670643 2.268839 2.673405 3.759937 1.784393 0.000000 4.742119 4.544003 2.126398 5.464248 7.050271 5.798318 3.370448 4.519811 3.945210 6.110384 8.286349 7.561527 5.329973 3.622796 1.108001 2.714528 4.714960 6.129098 6.966615 7.183633 8.655787 9.151401 8.224032 6.925975 8.510600 7.895281 5.990440 3.490388 3.015928 4.646761 1.803332 1.790991 0.000000 2.688486 4.401265 2.115651 4.023729 5.025019 4.114868 2.638314 2.906598 3.776663 4.889901 5.932786 6.139687 4.748415 4.420675 3.419814 1.101353 3.608346 5.299960 4.611558 5.896316 6.607896 6.682083 5.533129 5.901393 6.892793 6.761457 5.686766 5.127120 3.888710 5.179463 3.815230 4.230243 3.721547 0.000000 2.672509 3.486492 2.173313 3.008317 5.509120 4.737174 3.136900 3.354442 4.480707 5.680515 6.723550 6.264179 5.569033 5.078116 2.806217 1.113621 2.813341 3.976431 4.984875 6.728737 7.436456 7.362796 6.571140 5.730682 6.968272 6.974364 6.564007 5.453767 4.577361 6.048322 2.704465 3.830963 3.101455 1.791955 0.000000 3.966324 4.912754 2.108098 4.786201 6.528888 5.468051 3.354932 4.126219 4.327501 6.075386 7.567562 7.448641 5.600766 4.435243 2.739873 1.109320 4.413903 5.752452 6.172029 7.147011 8.162683 8.351642 7.240025 7.021234 8.266761 8.006593 6.425755 4.903849 3.616228 5.297864 3.220896 3.707683 2.507243 1.792013 1.793286 0.000000 2.320769 3.222790 4.499597 1.020306 4.449467 4.593525 4.609392 3.758312 5.998264 5.963179 5.630859 4.976486 6.536472 7.128133 5.204101 3.833314 2.053739 2.169971 3.509081 6.750738 6.576526 5.837588 5.697833 4.511806 5.236158 5.991997 7.633363 7.531066 6.965996 8.017421 4.713755 5.983139 5.848736 3.744106 3.019741 4.718460 0.000000 4.278637 3.672558 6.304449 2.132306 5.766094 6.191464 6.414086 5.554361 7.725407 7.522052 7.041717 5.596084 8.176935 8.846694 6.528219 5.911674 3.212569 1.105809 4.950071 8.192856 7.893971 7.010867 7.434476 4.866734 5.570981 6.590652 9.240344 8.992214 8.813547 9.811147 5.680133 7.171778 7.210766 6.110416 4.938824 6.728860 2.573526 0.000000 3.922818 2.454820 5.307902 2.085259 5.706997 5.755183 5.525406 4.950271 6.761916 6.926442 7.176348 5.421938 7.346888 7.731980 5.204378 5.211262 2.537817 1.101608 5.130294 7.696260 7.874959 7.378550 7.619821 4.470172 5.692233 6.249558 8.363744 7.703179 7.733736 8.754578 4.236077 5.749724 5.907374 5.685862 4.286989 5.991362 3.017353 1.792661 0.000000 4.293458 3.676821 5.565893 2.132360 6.518716 6.549557 6.067964 5.565766 7.446089 7.816123 7.879047 6.582293 8.189122 8.332491 5.609713 4.993009 3.219898 1.105791 5.724570 8.659186 8.724373 8.052758 8.113112 5.780575 6.806181 7.520256 9.253345 8.437545 8.109161 9.365830 4.724488 6.412799 6.073799 5.405514 3.905280 5.597506 2.583976 1.799519 1.793370 0.000000 0.4381639 0.4119731 0.2446480 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10695 LenP2D= 34386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 221 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.111338179803 -805.087449875048 0.023888304755 -805.400721766805 -0.313271891757 -805.294698683564 0.106023083241 -805.516410343922 -0.221711660358 -805.559310118301 -0.042899774379 -805.559769798292 -0.000459679991 -805.560054586746 -0.000284788453 -805.560074326924 -0.000019740179 -805.560076930223 -0.000002603299 -805.560159809702 -0.000082879479 -805.560160220463 -0.000000410761 -805.560160177436 0.000000043027 -805.560160358998 -0.000000181562 -805.560160373600 -0.000000014602 -805.560160374639 -0.000000001039 -805.560160374751 -0.000000000112 -805.560160374785 -0.000000000034 -805.560160374761 0.000000000024 -805.560160375 19 8.027053844713e+02 -4.738453853274e+03 1.700057451758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.27347236e-01 -5.24344650e-01 7.11066609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 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 1 1 1 0.030115667 -0.018955768 0.022619363 -0.006139158 0.004069895 -0.038496809 -0.004633494 -0.006474088 -0.007015682 -0.018684645 0.011473008 0.006543608 0.018042150 0.013431223 0.002258832 0.011960642 0.011553414 0.002285493 0.000330867 -0.017818035 0.006402730 -0.030028404 0.024020416 -0.009905743 -0.017922292 0.006218577 -0.005584075 -0.008818599 0.002254563 -0.001711541 -0.001707244 -0.000538948 0.003208240 0.000835316 -0.002028237 -0.003572519 0.000449883 0.011029100 -0.002147584 -0.005469183 -0.003631836 -0.003168036 -0.000184931 -0.001126815 0.001312770 0.003745701 0.004703169 -0.001039038 0.021467457 -0.014017417 0.021989500 0.002632759 -0.001802760 0.004062367 0.002136074 -0.007469455 0.002052880 0.003477827 0.006184050 -0.000174926 -0.004958630 0.004401199 -0.002483431 0.006003379 0.003306395 0.000793648 -0.002523799 -0.001971393 0.005666517 0.000384715 -0.004361552 -0.004480327 0.005832470 0.003659945 0.001624041 -0.004999490 0.004494902 -0.002098135 -0.006316386 0.000700814 -0.002440111 -0.000381801 -0.008065214 -0.000573720 -0.003455746 -0.006922771 0.004367484 -0.002914330 0.004763818 -0.001538204 0.010938056 -0.008760467 -0.003250135 0.001495996 0.004577261 -0.002225284 -0.006223562 -0.009256941 -0.002644900 -0.010011557 0.002536151 0.005979623 0.005077405 0.001597773 0.010904749 0.000294779 -0.005581481 -0.002593950 -0.002363159 0.001099807 0.004545424 0.010832517 0.000924050 -0.002796996 -0.003034131 0.001748582 -0.003641442 0.004716879 -0.009964935 -0.003034680 0.038496809 0.009217750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.584773329757 -805.584794354477 -0.000021024720 -805.584794309435 0.000000045043 -805.584794426216 -0.000000116781 -805.584794449682 -0.000000023466 -805.584794453781 -0.000000004100 -805.584794454172 -0.000000000391 -805.584794454172 0.000000000000 -805.584794454195 -0.000000000024 -805.584794454 9 8.015144313822e+02 -4.704038753297e+03 1.683538055956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797253 -18.744099 -14.034893 -13.994213 -10.044296 -9.947906 -9.935526 -9.931265 -9.909189 -9.906763 -9.901131 -9.901100 -9.898073 -9.889819 -9.887955 -9.879621 -9.875889 -9.871260 -1.004449 -0.929190 -0.855815 -0.838985 -0.765019 -0.718567 -0.682499 -0.668220 -0.647340 -0.634905 -0.612971 -0.603137 -0.577131 -0.555467 -0.533898 -0.528514 -0.490860 -0.479588 -0.440610 -0.435791 -0.429375 -0.414562 -0.409771 -0.400156 -0.386770 -0.383638 -0.372381 -0.370341 -0.368738 -0.362401 -0.358382 -0.351420 -0.342155 -0.340827 -0.337985 -0.330913 -0.327071 -0.319942 -0.315544 -0.302935 -0.295473 -0.283275 -0.280319 -0.272354 -0.248783 -0.229702 -0.222527 -0.216903 -0.197050 -0.152226 -0.023578 -0.021031 -0.004505 0.045415 0.070373 0.087891 0.092991 0.094431 0.102212 0.107391 0.111037 0.121841 0.126182 0.131636 0.132751 0.135144 0.140387 0.145239 0.146445 0.156305 0.162585 0.163850 0.171227 0.173169 0.179353 0.182024 0.186523 0.188955 0.190929 0.196080 0.201451 0.208344 0.217912 0.221952 0.223258 0.230031 0.231429 0.243124 0.245270 0.252634 0.261945 0.271309 0.274058 0.285078 0.293579 0.296249 0.303349 0.305358 0.322931 0.327222 0.331627 0.337481 0.343939 0.347076 0.355140 0.363999 0.374876 0.383477 0.391838 0.396955 0.404339 0.409919 0.415685 0.423689 0.434690 0.436652 0.444945 0.450677 0.460178 0.471472 0.480250 0.492436 0.505210 0.511399 0.525008 0.534945 0.539219 0.562482 0.572059 0.573937 0.592878 0.619383 0.627142 0.639598 0.645816 0.671776 0.681005 0.705286 0.743186 0.766993 0.782232 0.810205 0.818938 0.841828 0.854783 0.862120 0.883353 0.907260 0.911154 0.917231 0.928313 0.941978 0.956706 0.974396 0.983437 0.998309 1.006395 1.028273 1.051202 1.053399 1.073944 1.080762 1.089885 1.091710 1.100253 1.107079 1.117996 1.123121 1.133785 1.155662 1.164130 1.172638 1.183088 1.198741 1.207610 1.233509 1.240092 1.258094 1.274014 1.279843 1.306162 1.343214 1.394897 1.414238 1.461511 1.581321 1.772932 1.787068 22.335838 22.380081 22.537701 22.563245 22.576595 22.599011 22.612380 22.621550 22.644999 22.659598 22.693776 22.713924 22.742472 22.829172 31.473563 31.590796 41.566463 41.569600 29.115461 29.117205 22.046209 22.048408 15.959478 15.954716 15.958207 15.955489 15.957962 15.957675 15.952945 15.956019 15.958780 15.954408 15.954102 15.955866 15.956995 15.956989 2.420681 2.741042 2.041872 1.840002 1.536038 1.439399 1.596266 1.537690 1.628001 1.444731 1.522600 1.358918 1.616393 1.675453 1.447264 1.534228 1.505902 1.557031 1.255220 1.308006 1.634054 1.182020 1.378751 1.203762 1.841183 1.127848 1.225445 1.122046 1.223766 1.259077 1.168594 1.195901 1.480017 1.201613 1.315395 1.290357 1.032265 1.169271 1.407506 1.314457 1.262756 1.431930 1.246649 1.341112 2.244958 2.373689 1.921160 1.375431 1.390540 1.672011 1.592808 1.530376 2.363813 1.762164 1.593142 1.430226 1.510964 1.188682 1.287617 1.404217 1.217612 1.117028 1.299714 1.095329 1.146634 1.214042 1.100498 1.204964 1.331640 1.078936 1.018637 1.197454 1.237388 1.251891 1.353110 1.158221 1.083132 1.441818 1.098289 1.086646 1.202083 1.495781 1.702814 1.365382 1.241871 1.309356 1.481532 1.403189 1.483064 1.317499 1.338874 1.660835 1.413014 1.662583 1.564307 1.830686 1.653459 1.442986 1.770467 2.110973 1.861971 1.526260 1.227234 2.034547 1.556529 1.939806 2.089378 2.269091 2.105664 2.170342 1.869581 1.850684 1.885902 2.109180 1.864457 2.140398 2.135973 2.518686 2.379699 2.037084 2.310272 1.765772 1.936126 2.301960 2.190928 2.087657 1.855573 2.348961 2.395378 1.912307 2.345826 2.366637 2.170430 3.364872 2.226754 2.152337 2.309205 2.122540 2.515788 2.268941 2.532819 2.288573 2.674336 2.709705 2.832249 2.893344 2.748505 2.660217 2.877004 2.891929 3.019882 2.914592 2.823963 2.899457 3.073176 3.086247 2.940191 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 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 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|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|40 H 1S|2S 1.13230 0.85940 0.93695 0.91737 1.06757 1.21461 1.16181 0.28110 0.39502 0.38500 1.13252 0.85917 0.97332 0.85572 1.22143 1.13462 1.02790 0.42035 0.41331 0.22165 1.15909 0.83121 0.80000 0.75314 1.23810 0.91154 0.93597 0.43292 0.06858 0.09273 1.15908 0.83129 0.81901 0.69674 1.01286 1.13258 0.98255 0.19640 0.37865 0.17382 1.17430 0.81411 0.71998 0.61227 0.86953 0.87930 0.87479 0.12559 0.06788 0.08046 1.17439 0.81383 0.75347 0.43638 0.90234 0.90052 0.78543 -0.12473 -0.26333 0.16594 1.17437 0.81386 0.75484 0.39200 0.91306 0.82542 0.83115 -0.02120 -0.07803 0.22133 1.17440 0.81370 0.76154 0.38581 0.76992 0.91141 0.85632 0.05357 0.01892 0.20011 1.17439 0.81388 0.75333 0.41941 0.87191 0.91006 0.79725 -0.14251 -0.13676 0.17853 1.17434 0.81401 0.74714 0.55592 0.89963 0.93488 0.79299 0.08103 0.19934 0.22961 1.17427 0.81430 0.72496 0.70113 0.91782 0.87616 0.90608 0.22088 0.16434 0.21470 1.17428 0.81430 0.72582 0.69705 0.90085 0.92405 0.87204 0.19838 0.24428 0.14793 1.17438 0.81401 0.74899 0.56542 0.91615 0.91477 0.78583 0.20459 0.07031 0.24447 1.17419 0.81430 0.72172 0.73628 0.88140 0.92841 0.92227 0.18251 0.23378 0.23155 1.17428 0.81431 0.73240 0.71196 0.95019 0.88555 0.84117 0.21863 0.16871 0.12915 1.17429 0.81434 0.73298 0.70096 0.91903 0.92237 0.83384 0.19285 0.19938 0.13502 1.17454 0.81432 0.79851 0.13969 0.81957 0.79201 0.84788 0.10464 0.14273 0.07908 1.17424 0.81444 0.73167 0.69888 0.85190 0.90331 0.93593 0.13138 0.17041 0.19540 0.51581 0.25795 0.51699 0.25466 0.51234 0.28271 0.51112 0.27746 0.51074 0.26414 0.51026 0.23953 0.51159 0.28377 0.51072 0.27690 0.51713 0.25714 0.50877 0.26876 0.50652 0.24693 0.51152 0.26657 0.50954 0.25873 0.51464 0.24636 0.51327 0.28246 0.51248 0.24865 0.51309 0.28173 0.51254 0.27333 0.49035 0.18131 0.51127 0.25910 0.50460 0.22333 0.51149 0.26013 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 O O N 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 H H H -0.351139 -0.259991 -0.223287 -0.382982 -0.218209 0.455762 0.173195 0.054297 0.360503 -0.428883 -0.714639 -0.698985 -0.438912 -0.826389 -0.626340 -0.625040 0.287019 -0.607558 0.226246 0.228351 0.204954 0.211420 0.225126 0.250203 0.204639 0.212385 0.225725 0.222470 0.246553 0.221910 0.231732 0.238999 0.204269 0.238867 0.205180 0.214132 0.328340 0.229636 0.272062 0.228384 0.00000 6.71216119e-01 -6.38812821e-01 7.77341709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7061 -1.6237 1.9758 3.0742 -94.7331 -99.3693 -112.1267 -4.6621 8.4050 -3.3737 7.3433 2.7071 -10.0504 -4.6621 8.4050 -3.3737 46.5325 -12.1504 5.5287 9.8761 -24.4405 0.8183 1.7143 -6.8637 -2.0360 -4.2293 -2726.8235 -2873.1702 -573.9810 -119.6786 -53.1609 -21.3811 -67.0304 -98.0704 -48.1964 -903.5832 -583.1642 -590.4846 -30.2123 -17.4268 6.1491 0 -805.5847945 3.699E-9 2.136E-5 5.4595691,2.0126292,-7.4721983,-3.4661601,6.2489332,-2.5082806 C01[X(C14H22N2O2)] 0.6712161 -0.6388128 0.7773417 @ 0.000080452 -0.000002579 0.000029366 0.000009975 -0.000006367 0.000011283 -0.000016499 -0.000027941 -0.000056466 0.000011695 0.000020389 -0.000009051 -0.000027458 0.000000180 0.000011387 0.000028495 -0.000075307 0.000020716 -0.000046967 0.000024988 -0.000027211 -0.000051720 0.000072793 -0.000025884 0.000041564 -0.000057470 0.000020058 -0.000027762 0.000019015 -0.000011809 0.000009107 -0.000004722 -0.000005233 0.000010232 0.000003027 -0.000021956 0.000006963 0.000028564 0.000011445 0.000002901 0.000027866 -0.000010386 0.000002671 0.000050812 0.000063308 0.000025438 -0.000037562 0.000012566 -0.000033709 0.000009886 -0.000018010 -0.000000555 -0.000002217 -0.000007928 0.000006231 0.000006637 -0.000008780 -0.000000929 -0.000006846 -0.000001921 0.000005245 -0.000000029 0.000005917 -0.000002566 0.000000008 0.000003063 0.000001634 0.000002980 0.000001399 -0.000001717 0.000000428 0.000006805 -0.000001995 -0.000002736 -0.000000845 0.000003823 -0.000003030 0.000006478 0.000002719 -0.000001176 -0.000003382 -0.000006882 -0.000006294 0.000006971 -0.000005348 0.000000377 0.000009102 0.000002445 -0.000001076 -0.000003088 0.000005151 -0.000006782 -0.000011759 -0.000003328 -0.000016016 -0.000004261 0.000003083 -0.000002457 -0.000007077 -0.000000213 0.000005721 0.000001062 -0.000024685 0.000003883 0.000002551 -0.000004214 0.000011329 0.000001590 0.000000123 -0.000017198 0.000001265 -0.000005415 -0.000003738 0.000003108 -0.000000296 -0.000005020 0.000005726 0.000002311 -0.000002320 -0.000000118 228.16199999999986 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000029193 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14931.inp" -scrdir="/scratch/" chk=000029193-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 000029193 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000203 0.000058 0.084520 0.027302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.642082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.4014698167 224 520 224 68 68 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 40 40 40 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 0 228.16199999999986 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.380096 0.000000 2.885981 3.500460 0.000000 2.263089 2.354227 4.274500 0.000000 2.872958 4.019498 5.068165 4.425927 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4.448936 2.521947 3.082562 3.716784 5.183017 6.546710 6.353455 4.884979 4.183147 2.478579 0.000000 1.425399 1.253487 3.340832 1.376241 3.620064 3.376886 3.217493 2.450835 4.513233 4.602182 5.097858 3.857339 5.045669 5.670408 3.818414 3.386161 0.000000 3.668094 2.920306 5.345330 1.464484 5.596500 5.747687 5.596813 4.914646 6.933150 7.031369 6.976839 5.540982 7.525811 7.956756 5.483288 4.972125 2.486873 0.000000 2.365002 3.805405 4.987678 3.635271 1.106066 2.142905 4.055180 2.632256 4.865434 3.438157 2.159927 2.164924 4.593456 6.357103 6.016531 5.085897 3.111839 4.841871 0.000000 4.608616 5.456859 5.372040 6.613975 2.785808 2.176159 3.946718 3.412426 3.452469 1.095169 2.794780 3.316056 2.170638 4.711056 6.239379 6.251704 5.459540 7.807924 3.809315 0.000000 4.931639 6.079434 6.651711 6.628037 2.210414 2.885980 5.309357 4.262549 5.278620 2.867711 1.105946 2.816542 4.216650 6.675113 7.681511 7.166712 5.798352 7.792974 3.096747 2.225408 0.000000 4.778788 6.065213 7.101038 6.036063 2.190617 3.515885 5.935471 4.634975 6.297133 4.122339 1.106018 2.803195 5.507007 7.776714 8.184792 7.309926 5.549181 7.119141 2.478322 3.802384 1.781528 0.000000 4.251168 6.007673 6.109499 6.001642 2.206021 2.810377 4.941399 3.844353 5.191373 3.251612 1.105035 3.527406 4.460299 6.580692 7.357316 6.290554 5.384439 7.309453 2.532550 3.107091 1.788103 1.792010 0.000000 3.317959 2.924538 5.351008 4.024391 2.208826 2.756048 4.389782 3.253279 4.979074 3.622286 3.523451 1.104605 4.631338 6.389721 5.836534 5.935937 3.136875 4.731584 2.523190 3.903930 3.839995 3.812390 4.384169 0.000000 4.352033 4.556629 6.747780 5.017153 2.203842 3.494809 5.684818 4.375656 6.194481 4.289296 2.795794 1.106531 5.579170 7.680188 7.441791 7.159335 4.449331 5.732980 2.505728 4.191486 3.140272 2.587135 3.818949 1.796428 0.000000 4.455717 4.492355 6.200120 5.649982 2.202543 2.813310 4.959903 3.915248 5.096801 3.070224 2.823253 1.106211 4.267533 6.503178 6.803570 6.944195 4.682492 6.484059 3.092160 2.835940 2.632415 3.183763 3.835914 1.785226 1.791290 0.000000 5.312710 5.925781 4.634166 7.409006 4.743855 3.444215 3.441004 3.875058 2.165254 2.170090 5.085755 5.296211 1.096956 2.724174 5.253125 5.812937 6.117671 8.589203 5.559726 2.489729 4.670428 6.163710 5.106011 5.479358 6.332827 4.859316 0.000000 5.508191 5.478224 3.308759 7.131750 6.451238 4.953172 3.110785 4.387187 2.191231 4.404123 7.352360 6.885541 3.114969 1.108187 3.113089 4.686469 5.896113 8.070326 6.908480 5.228397 7.271542 8.394974 7.358231 6.552858 7.987476 6.732181 3.201006 0.000000 5.063657 5.669374 2.560244 6.781817 6.399562 4.891322 2.709099 4.096750 2.163401 4.578172 7.211850 7.187104 3.393376 1.104422 2.906773 3.595751 5.720446 7.869707 6.660412 5.513099 7.315168 8.257521 6.973073 6.939001 8.244697 7.238694 3.702336 1.779971 0.000000 5.851506 6.449113 3.934378 7.814177 6.382697 4.874160 3.435310 4.580347 2.169458 4.059816 6.942802 7.097008 2.675849 1.103926 4.323454 5.093283 6.608181 8.957973 6.913325 4.737825 6.777795 8.041291 6.748075 7.033051 8.177307 6.889627 2.442803 1.779779 1.799639 0.000000 3.740084 2.879312 2.151575 4.099853 6.041838 5.009262 3.041747 3.752362 3.944283 5.565474 7.449424 6.290788 5.118125 4.210816 1.112752 2.827616 3.284865 4.616769 5.912086 6.609135 7.867316 8.200610 7.588953 5.503455 7.170288 6.701827 5.942894 4.010493 3.997511 5.314650 0.000000 4.396424 3.847807 2.123794 5.446328 6.133906 4.815665 2.624209 3.784641 2.847830 4.903960 7.381118 6.436353 4.072592 2.689177 1.100991 3.419842 4.350551 6.167659 6.294727 5.910353 7.576953 8.286641 7.485119 5.807839 7.458672 6.581112 4.670643 2.268839 2.673405 3.759937 1.784393 0.000000 4.742119 4.544003 2.126398 5.464249 7.050270 5.798317 3.370447 4.519811 3.945209 6.110385 8.286348 7.561526 5.329972 3.622795 1.108001 2.714528 4.714961 6.129098 6.966614 7.183633 8.655787 9.151401 8.224032 6.925976 8.510600 7.895281 5.990439 3.490388 3.015927 4.646760 1.803333 1.790991 0.000000 2.688487 4.401265 2.115650 4.023728 5.025019 4.114868 2.638314 2.906598 3.776663 4.889902 5.932786 6.139687 4.748415 4.420675 3.419814 1.101353 3.608346 5.299960 4.611558 5.896316 6.607897 6.682083 5.533129 5.901393 6.892793 6.761458 5.686767 5.127120 3.888711 5.179463 3.815230 4.230243 3.721546 0.000000 2.672509 3.486491 2.173312 3.008316 5.509120 4.737173 3.136900 3.354442 4.480707 5.680515 6.723549 6.264178 5.569033 5.078116 2.806217 1.113621 2.813341 3.976431 4.984875 6.728737 7.436456 7.362795 6.571140 5.730682 6.968271 6.974364 6.564007 5.453766 4.577361 6.048322 2.704465 3.830963 3.101455 1.791955 0.000000 3.966324 4.912753 2.108097 4.786200 6.528887 5.468050 3.354932 4.126219 4.327500 6.075387 7.567561 7.448640 5.600765 4.435243 2.739874 1.109319 4.413903 5.752452 6.172028 7.147011 8.162683 8.351641 7.240025 7.021234 8.266760 8.006593 6.425754 4.903848 3.616227 5.297863 3.220897 3.707683 2.507243 1.792012 1.793287 0.000000 2.320769 3.222790 4.499597 1.020306 4.449467 4.593525 4.609393 3.758312 5.998265 5.963179 5.630858 4.976486 6.536471 7.128133 5.204101 3.833314 2.053739 2.169971 3.509081 6.750738 6.576525 5.837588 5.697833 4.511806 5.236158 5.991998 7.633363 7.531065 6.965995 8.017421 4.713755 5.983139 5.848736 3.744105 3.019740 4.718459 0.000000 4.278637 3.672558 6.304448 2.132306 5.766094 6.191464 6.414086 5.554361 7.725407 7.522052 7.041717 5.596084 8.176935 8.846694 6.528219 5.911674 3.212569 1.105810 4.950070 8.192856 7.893971 7.010867 7.434476 4.866734 5.570982 6.590652 9.240344 8.992213 8.813546 9.811147 5.680133 7.171779 7.210766 6.110415 4.938823 6.728860 2.573526 0.000000 3.922818 2.454820 5.307902 2.085260 5.706997 5.755184 5.525407 4.950270 6.761916 6.926443 7.176348 5.421938 7.346888 7.731980 5.204377 5.211262 2.537818 1.101608 5.130294 7.696260 7.874959 7.378550 7.619822 4.470172 5.692234 6.249558 8.363744 7.703179 7.733736 8.754577 4.236077 5.749724 5.907374 5.685862 4.286989 5.991362 3.017354 1.792662 0.000000 4.293458 3.676821 5.565892 2.132360 6.518715 6.549557 6.067964 5.565765 7.446089 7.816123 7.879046 6.582292 8.189121 8.332491 5.609713 4.993008 3.219897 1.105791 5.724569 8.659186 8.724372 8.052757 8.113112 5.780575 6.806181 7.520256 9.253344 8.437544 8.109161 9.365829 4.724487 6.412799 6.073799 5.405513 3.905279 5.597505 2.583976 1.799519 1.793370 0.000000 C14H22N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:11,12,14,18,15,16,13,10,5,9,6,7,8,17,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:40OO1NNCC3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s1s6s7;s7;s6;s5;s5;s9s10;s9;s3;s3;s1s2s4;s4;s5;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381640 0.4119731 0.2446480 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= 11628 NPrTT= 58414 LenC2= 10695 LenP2D= 34386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.163828076072 -805.096138563815 0.067689512258 -805.416387970925 -0.320249407110 -805.299607574755 0.116780396170 -805.543086164788 -0.243478590033 -805.583337861372 -0.040251696584 -805.584308834103 -0.000970972731 -805.584716458572 -0.000407624469 -805.584740186831 -0.000023728259 -805.584743800756 -0.000003613924 -805.584753912230 -0.000010111474 -805.584753872615 0.000000039615 -805.584754199063 -0.000000326449 -805.584754477249 -0.000000278186 -805.584754504773 -0.000000027524 -805.584754505995 -0.000000001222 -805.584754506019 -0.000000000024 -805.584754506053 -0.000000000034 -805.584754506 18 8.015145320386e+02 -4.704038798678e+03 1.683538042317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.28D+02 9.17D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.87D+01 2.84D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.76D-01 4.94D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.24D-05 7.15D-04. 61 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.82D-09 6.58D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.74D-13 6.44D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 3.64D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.440 -2.315 202.426 12.146 -1.443 124.053 335.444 -11.117 340.666 42.501 -3.731 228.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3213.300S Wed May 3 10:04:53 2017 -18.79726 -18.74410 -14.03489 -13.99421 -10.04431 -9.94790 -9.93553 -9.93127 -9.90918 -9.90676 -9.90113 -9.90109 -9.89806 -9.88981 -9.88796 -9.87962 -9.87589 -9.87126 -1.00445 -0.92919 -0.85582 -0.83898 -0.76502 -0.71856 -0.68250 -0.66822 -0.64734 -0.63491 -0.61297 -0.60314 -0.57713 -0.55547 -0.53390 -0.52851 -0.49086 -0.47959 -0.44061 -0.43579 -0.42938 -0.41456 -0.40977 -0.40016 -0.38677 -0.38364 -0.37238 -0.37034 -0.36874 -0.36240 -0.35838 -0.35142 -0.34216 -0.34083 -0.33799 -0.33091 -0.32707 -0.31994 -0.31554 -0.30293 -0.29547 -0.28327 -0.28032 -0.27235 -0.24879 -0.22970 -0.22253 -0.21691 -0.19705 -0.15222 -0.02359 -0.02102 -0.00451 0.04540 0.07037 0.08788 0.09299 0.09442 0.10221 0.10739 0.11104 0.12184 0.12618 0.13164 0.13275 0.13515 0.14038 0.14523 0.14645 0.15630 0.16257 0.16386 0.17123 0.17317 0.17936 0.18201 0.18654 0.18897 0.19092 0.19607 0.20145 0.20834 0.21791 0.22195 0.22326 0.23004 0.23143 0.24311 0.24525 0.25263 0.26194 0.27130 0.27405 0.28507 0.29358 0.29625 0.30335 0.30539 0.32295 0.32720 0.33161 0.33748 0.34391 0.34706 0.35520 0.36399 0.37482 0.38347 0.39182 0.39694 0.40433 0.40985 0.41574 0.42366 0.43471 0.43663 0.44490 0.45065 0.46016 0.47147 0.48025 0.49239 0.50524 0.51137 0.52501 0.53490 0.53924 0.56247 0.57204 0.57385 0.59288 0.61937 0.62714 0.63959 0.64583 0.67179 0.68100 0.70527 0.74312 0.76700 0.78231 0.81023 0.81894 0.84181 0.85478 0.86212 0.88336 0.90725 0.91115 0.91724 0.92831 0.94197 0.95671 0.97439 0.98343 0.99832 1.00641 1.02830 1.05119 1.05339 1.07395 1.08076 1.08988 1.09170 1.10026 1.10708 1.11800 1.12310 1.13379 1.15567 1.16414 1.17263 1.18310 1.19876 1.20760 1.23350 1.24008 1.25810 1.27398 1.27983 1.30617 1.34322 1.39489 1.41422 1.46150 1.58128 1.77292 1.78703 22.33584 22.38007 22.53770 22.56325 22.57660 22.59902 22.61238 22.62155 22.64500 22.65960 22.69379 22.71392 22.74247 22.82917 31.47356 31.59080 41.56646 41.56959 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 O O N 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 H H H -0.351024 -0.259853 -0.223222 -0.382951 -0.218131 0.455871 0.173178 0.053856 0.360973 -0.428978 -0.714732 -0.699028 -0.439028 -0.826394 -0.626405 -0.624853 0.286622 -0.607555 0.226220 0.228381 0.204982 0.211448 0.225147 0.250207 0.204653 0.212399 0.225792 0.222429 0.246519 0.221889 0.231774 0.239003 0.204291 0.238799 0.205176 0.214102 0.328339 0.229642 0.272082 0.228381 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 O O N N C C C C C C C C C C C C C C -0.351024 -0.259853 -0.223222 -0.054612 0.008089 0.455871 0.173178 0.053856 0.360973 -0.200597 -0.073155 -0.031770 -0.213236 -0.135556 0.048663 0.033222 0.286622 0.122549 0.00000 9.02307021e-01 -3.36944456e-01 7.31755537e-01 2.02439840e+02 -2.31480543e+00 2.02426376e+02 1.21457002e+01 -1.44293206e+00 1.24053364e+02 -17.7030 -7.3950 0.0007 0.0008 0.0010 7.4597 14.8784 37.3836 45.5009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5945 37.2488 45.4375 52.5393 80.6076 103.5592 108.1991 114.9853 126.9359 150.7376 158.3789 172.7081 199.2144 209.4610 225.5732 230.1125 236.5091 250.4150 258.0996 275.8133 295.4904 319.5163 340.0125 360.7034 381.6498 414.0125 426.1356 473.1732 515.9077 545.8341 575.5319 584.1194 642.4164 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