Gaussian 09 GINC-KIMIK2068 CBGUSER 000180904 EM64L-G09RevD.01 20-Sep-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 304.21489999999983 0 1 AuxInfo=1/0/N:8,9,24,20,17,18,12,13,23,21,19,11,7,22,15,14,16,10,6,4,5,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:44OO1ONN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s6;s6;s2s4;s10;s7;s7;s5s11;s14;s1s15;s12;s13;s15;s17s18;s16;s3s19;s21s22;s3;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s18;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3886.inp" -scrdir="/scratch/" chk=000180904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180904 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 5 16 10 22 24 6 10 25 14 7 8 9 12 13 26 27 28 29 30 31 11 14 32 33 17 34 18 35 15 16 19 21 20 36 20 37 22 38 39 23 40 23 41 42 43 44 1.3886 1.4096 1.2188 1.3775 1.4497 1.506 1.3896 1.0185 1.3357 1.5335 1.5343 1.5411 1.4 1.4059 1.0962 1.1035 1.0939 1.096 1.0955 1.0981 1.5315 1.4811 1.1118 1.1187 1.3997 1.0891 1.396 1.0884 1.4623 1.4149 1.3994 1.4022 1.3964 1.0887 1.3991 1.0884 1.3927 1.0903 1.0879 1.3833 1.0875 1.4306 1.0909 1.0943 1.0941 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 22 6 6 10 1 4 4 4 7 7 8 6 6 12 6 6 6 26 26 27 6 6 6 29 29 30 2 2 4 10 10 10 14 14 32 7 7 17 7 7 18 5 5 11 14 14 16 1 1 15 12 12 20 13 13 20 15 15 22 17 17 18 16 16 23 3 3 19 21 21 22 3 3 3 42 42 43 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 24 24 24 16 24 10 25 25 14 7 8 9 8 9 9 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 14 32 33 32 33 33 17 34 34 18 35 35 11 15 15 16 19 19 15 21 21 20 36 36 20 37 37 22 38 38 18 39 39 23 40 40 19 23 23 22 41 41 42 43 44 43 44 44 107.1169 117.4656 123.7357 116.491 119.7171 110.2023 108.2013 108.7931 107.6638 113.7009 108.8247 109.4815 121.9991 119.0447 118.9486 111.4686 111.0029 111.8114 106.6105 107.5037 108.2135 111.9918 112.7825 110.1948 107.9891 107.051 106.5216 124.0086 121.6297 114.3616 110.7103 111.7291 107.9068 111.8967 109.4037 104.9394 120.4154 120.7901 118.7915 120.5932 120.0926 119.3133 124.8194 109.451 125.7273 103.9513 135.4173 120.6286 109.2767 127.4165 123.3066 120.3311 119.6527 120.0155 120.1244 119.9258 119.9497 116.0366 120.116 123.844 119.5869 120.2586 120.1541 116.1953 121.3245 122.4803 125.4148 111.4111 123.1738 120.6566 121.3593 117.984 110.4113 110.3058 101.7047 111.7412 111.1444 111.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 5 5 24 24 22 22 22 10 10 10 25 25 25 6 6 25 25 1 1 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 13 13 6 6 12 12 2 2 2 4 4 4 10 10 32 32 33 33 7 7 34 34 7 7 35 35 5 5 11 11 14 14 19 19 14 14 16 16 1 1 15 15 12 12 36 36 13 13 37 37 15 15 38 38 16 16 40 40 3 3 19 19 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 16 16 22 22 24 24 24 6 6 6 6 6 6 10 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 14 15 21 19 23 42 43 44 7 8 9 7 8 9 2 11 2 11 11 15 12 13 12 13 12 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 34 17 34 18 35 18 35 14 32 33 14 32 33 5 15 5 15 5 15 20 36 20 36 20 37 20 37 16 19 16 19 1 21 1 21 22 38 22 38 23 40 23 40 18 39 18 39 17 39 17 39 3 23 3 23 22 41 22 41 21 41 21 41 0.2797 -0.0093 179.8297 -0.6888 179.512 61.6336 -62.361 179.6778 70.8293 -53.1472 -171.7072 -111.9099 124.1136 5.5536 2.2244 -177.8725 -174.9528 4.9504 179.0398 -0.4345 -128.8279 52.1837 -7.8506 173.1611 114.4568 -64.5315 -55.5048 63.1822 -175.8695 -176.1502 -57.4632 63.4851 61.9058 -179.4073 -58.459 63.5701 -58.4946 -177.3849 -179.3716 58.5637 -60.3266 -54.5469 -176.6117 64.4981 -178.7678 1.8731 0.2215 -179.1377 178.861 -1.4721 -0.1586 179.5083 101.4506 -133.1079 -18.2467 -78.455 46.9864 161.8476 125.9413 -54.6692 0.5942 179.9837 -115.2639 64.1256 -0.0942 -179.7933 179.2777 -0.4215 -0.0328 179.8571 -179.7023 0.1876 0.4084 -178.9521 -179.06 1.5794 -0.233 179.92 179.2454 -0.6017 179.7558 0.4049 0.477 -178.8739 -179.5427 0.448 0.2755 -179.7338 -0.0994 -179.8863 179.5986 -0.1882 0.1623 179.9494 -179.7276 0.0595 -179.8625 -0.0859 -0.5385 179.2381 0.1266 -179.958 -179.864 0.0515 179.5801 -0.3382 -0.2244 179.8573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14501 LenP2D= 45283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.58D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00240 0.00296 0.00344 0.00525 0.00849 0.01033 0.01115 0.01354 0.01480 0.01738 0.01767 0.01859 0.01932 0.01985 0.02001 0.02025 0.02045 0.02078 0.02088 0.02103 0.02110 0.02117 0.02122 0.02126 0.02129 0.02164 0.02191 0.02207 0.03722 0.04222 0.05018 0.05129 0.05409 0.05522 0.05590 0.05697 0.05868 0.06359 0.06646 0.09625 0.09987 0.10589 0.12626 0.14889 0.14955 0.15733 0.15752 0.15953 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16033 0.16062 0.16101 0.16107 0.16394 0.16897 0.17011 0.21865 0.21994 0.22087 0.22429 0.22624 0.23558 0.23597 0.23904 0.24012 0.24894 0.25036 0.25318 0.25663 0.25943 0.27823 0.28585 0.28782 0.29216 0.30560 0.31713 0.32241 0.32445 0.32691 0.33709 0.33902 0.33966 0.34141 0.34171 0.34266 0.34330 0.34490 0.34587 0.34748 0.34827 0.34931 0.34977 0.34989 0.35017 0.35049 0.35086 0.35604 0.36199 0.38531 0.39171 0.41458 0.41859 0.42111 0.42254 0.43192 0.44595 0.45016 0.45143 0.45840 0.45931 0.46529 0.47159 0.47769 0.49294 0.50812 0.55224 0.87008 RFO step: Lambda=-2.73344724D-08. 1 2 0.00056159 0.00000011 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80439 2.65790 2.39607 2.65002 2.77159 2.82877 2.60445 1.93424 2.55387 2.92692 2.92963 2.93886 2.67555 2.68149 2.08693 2.08200 2.08624 2.09135 2.08860 2.08344 2.92712 2.84555 2.08724 2.08450 2.67192 2.06777 2.66542 2.07234 2.73684 2.67490 2.68114 2.66191 2.66853 2.07126 2.67281 2.07120 2.66690 2.06558 2.07064 2.65440 2.06468 2.70873 2.06752 2.09206 2.09238 2.07780 1.86858 2.04373 2.17778 2.04412 2.05490 1.84865 1.91931 1.90544 1.85133 1.97806 1.89535 1.91004 2.13108 2.08546 2.06468 1.90879 1.93232 1.93649 1.89706 1.88082 1.90723 1.93367 1.94105 1.91584 1.90437 1.88865 1.87869 2.16933 2.12332 1.99030 1.93805 1.94149 1.86056 1.90685 1.92229 1.89378 2.10851 2.09904 2.07549 2.11353 2.08398 2.08548 2.08878 1.96087 2.23345 1.82773 2.34282 2.11258 1.91892 2.22172 2.14254 2.10129 2.08783 2.09405 2.09683 2.09150 2.09485 2.03619 2.09982 2.14690 2.08152 2.10098 2.10066 2.02982 2.12935 2.12402 2.17230 1.98993 2.12094 2.12422 2.10732 2.05163 1.94142 1.94036 1.83559 1.91010 1.91832 1.91695 0.00090 0.00345 -3.14077 0.00397 -3.13195 1.05899 -1.07447 3.13495 1.10623 -1.07415 -3.13066 -2.15972 1.94308 -0.11343 -0.03599 3.08240 -3.05252 0.06587 -3.13353 -0.00491 -2.47552 0.73466 -0.33748 2.87270 1.78900 -1.28401 -0.93474 1.15517 -3.00718 -3.08046 -0.99055 1.13029 1.08448 -3.10879 -0.98795 1.07715 -1.04409 -3.12119 3.13940 1.01817 -1.05894 -0.97630 -3.09753 1.10855 -3.07546 0.08463 -0.00167 -3.12477 3.07909 -0.08364 0.00348 3.12393 1.73596 -2.41949 -0.35802 -1.38311 0.74463 2.80609 2.03285 -1.09353 -0.11495 3.04186 -2.19347 0.96333 0.00158 -3.13357 3.12491 -0.01023 -0.00517 3.13298 -3.12561 0.01254 0.00698 -3.12279 3.13427 0.00451 -0.00615 3.13794 3.12555 -0.01355 3.13885 0.02168 0.01061 -3.10655 -3.13277 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0.00001 0.00005 2.80426 2.65795 2.39605 2.65002 2.77158 2.82872 2.60440 1.93423 2.55387 2.92682 2.92968 2.93884 2.67555 2.68148 2.08689 2.08202 2.08624 2.09134 2.08859 2.08345 2.92705 2.84548 2.08725 2.08450 2.67192 2.06777 2.66543 2.07234 2.73688 2.67485 2.68115 2.66190 2.66853 2.07126 2.67281 2.07119 2.66688 2.06557 2.07063 2.65442 2.06467 2.70873 2.06751 2.09204 2.09236 2.07779 1.86864 2.04380 2.17772 2.04415 2.05494 1.84863 1.91938 1.90542 1.85140 1.97800 1.89527 1.91007 2.13100 2.08551 2.06471 1.90875 1.93228 1.93660 1.89703 1.88083 1.90722 1.93370 1.94104 1.91580 1.90439 1.88865 1.87870 2.16928 2.12334 1.99032 1.93802 1.94154 1.86053 1.90684 1.92235 1.89372 2.10849 2.09905 2.07550 2.11351 2.08402 2.08546 2.08877 1.96088 2.23345 1.82772 2.34284 2.11257 1.91889 2.22175 2.14254 2.10128 2.08784 2.09404 2.09683 2.09148 2.09487 2.03620 2.09985 2.14686 2.08153 2.10096 2.10068 2.02984 2.12935 2.12399 2.17232 1.98989 2.12096 2.12418 2.10734 2.05165 1.94143 1.94038 1.83556 1.91014 1.91831 1.91693 0.00070 0.00355 -3.14064 0.00392 -3.13191 1.05899 -1.07456 3.13491 1.10619 -1.07414 -3.13072 -2.15966 1.94319 -0.11339 -0.03605 3.08248 -3.05268 0.06585 -3.13321 -0.00467 -2.47540 0.73474 -0.33737 2.87276 1.78904 -1.28401 -0.93488 1.15495 -3.00737 -3.08063 -0.99080 1.13007 1.08444 -3.10892 -0.98805 1.07731 -1.04396 -3.12105 3.13964 1.01837 -1.05871 -0.97617 -3.09744 1.10866 -3.07551 0.08459 -0.00168 -3.12476 3.07916 -0.08350 0.00351 3.12404 1.73661 -2.41884 -0.35743 -1.38260 0.74514 2.80655 2.03267 -1.09361 -0.11517 3.04173 -2.19366 0.96324 0.00157 -3.13358 3.12489 -0.01025 -0.00522 3.13295 -3.12573 0.01245 0.00679 -3.12298 3.13401 0.00423 -0.00610 3.13794 3.12561 -0.01353 3.13884 0.02162 0.01059 -3.10663 -3.13281 0.00751 0.00589 -3.13698 -0.00318 -3.13787 3.13194 -0.00275 0.00498 3.13967 -3.13319 0.00150 -3.13649 -0.00108 -0.01999 3.11542 0.00384 3.14025 -3.13649 -0.00007 3.12973 -0.00684 -0.00628 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001873 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.661305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 24 5 16 10 22 24 6 10 25 14 7 8 9 12 13 26 27 28 29 30 31 11 14 32 33 17 34 18 35 15 16 19 21 20 36 20 37 22 38 39 23 40 23 41 42 43 44 1.484 1.4065 1.2679 1.4023 1.4667 1.4969 1.3782 1.0236 1.3514 1.5489 1.5503 1.5552 1.4158 1.419 1.1044 1.1017 1.104 1.1067 1.1052 1.1025 1.549 1.5058 1.1045 1.1031 1.4139 1.0942 1.4105 1.0966 1.4483 1.4155 1.4188 1.4086 1.4121 1.0961 1.4144 1.096 1.4113 1.0931 1.0957 1.4046 1.0926 1.4334 1.0941 1.1071 1.1072 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 22 6 6 10 1 4 4 4 7 7 8 6 6 12 6 6 6 26 26 27 6 6 6 29 29 30 2 2 4 10 10 10 14 14 32 7 7 17 7 7 18 5 5 11 14 14 16 1 1 15 12 12 20 13 13 20 15 15 22 17 17 18 16 16 23 3 3 19 21 21 22 3 3 3 42 42 43 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 24 24 24 16 24 10 25 25 14 7 8 9 8 9 9 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 14 32 33 32 33 33 17 34 34 18 35 35 11 15 15 16 19 19 15 21 21 20 36 36 20 37 37 22 38 38 18 39 39 23 40 40 19 23 23 22 41 41 42 43 44 43 44 44 107.0616 117.0972 124.7778 117.1193 117.7369 105.9199 109.9683 109.1737 106.0733 113.3347 108.5956 109.4372 122.1016 119.4882 118.2973 109.3654 110.7135 110.9528 108.6936 107.7631 109.2763 110.7911 111.2141 109.7696 109.1121 108.2119 107.6409 124.2936 121.657 114.0357 111.0419 111.2389 106.602 109.2546 110.139 108.5054 120.8087 120.2664 118.9166 121.0964 119.4035 119.4891 119.6783 112.3494 127.9674 104.7214 134.2335 121.0419 109.9463 127.2952 122.7583 120.3949 119.6239 119.9802 120.1396 119.8338 120.0263 116.6652 120.311 123.0081 119.2625 120.3773 120.3591 116.3003 122.0025 121.6971 124.4636 114.0144 121.5211 121.7088 120.7407 117.5499 111.235 111.1746 105.1717 109.4406 109.9119 109.8331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 5 5 24 24 22 22 22 10 10 10 25 25 25 6 6 25 25 1 1 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 13 13 6 6 12 12 2 2 2 4 4 4 10 10 32 32 33 33 7 7 34 34 7 7 35 35 5 5 11 11 14 14 19 19 14 14 16 16 1 1 15 15 12 12 36 36 13 13 37 37 15 15 38 38 16 16 40 40 3 3 19 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 16 16 22 22 24 24 24 6 6 6 6 6 6 10 10 10 10 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 14 15 21 19 23 42 43 44 7 8 9 7 8 9 2 11 2 11 11 15 12 13 12 13 12 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 34 17 34 18 35 18 35 14 32 33 14 32 33 5 15 5 15 5 15 20 36 20 36 20 37 20 37 16 19 16 19 1 21 1 21 22 38 22 38 23 40 23 40 18 39 18 39 17 39 17 39 3 23 3 23 22 41 22 41 21 41 21 0.0516 0.1979 -179.9531 0.2273 -179.4473 60.6759 -61.5628 179.6194 63.3824 -61.5445 -179.3739 -123.7428 111.3303 -6.4991 -2.0621 176.6085 -174.8967 3.7738 -179.538 -0.2812 -141.8368 42.0929 -19.3361 164.5937 102.502 -73.5683 -53.5568 66.1863 -172.2985 -176.4972 -56.7541 64.7611 62.1362 -178.1206 -56.6055 61.7161 -59.8217 -178.831 179.8745 58.3367 -60.6726 -55.9378 -177.4755 63.5151 -176.2111 4.849 -0.0959 -179.0359 176.4187 -4.7924 0.1992 178.9881 99.4632 -138.6264 -20.5132 -79.2464 42.6639 160.7771 116.4738 -62.6544 -6.5862 174.2856 -125.6768 55.195 0.0903 -179.5402 179.0444 -0.5862 -0.2963 179.5066 -179.0841 0.7187 0.3996 -178.9225 179.5807 0.2586 -0.3522 179.7906 179.0809 -0.7763 179.8429 1.2424 0.6081 -177.9923 -179.4945 0.4338 0.3367 -179.735 -0.182 -179.7888 179.4473 -0.1595 0.2833 179.8901 -179.5192 0.0876 -179.7143 -0.063 -1.155 178.4963 0.2209 179.9268 -179.7076 -0.0017 179.3248 -0.3901 -0.3604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 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3.890750 3.398788 10.985301 11.265830 3.448173 11.684354 2.177415 2.168495 1.094085 3.993743 7.592837 6.562195 6.866444 8.026690 8.457953 9.699629 9.668370 7.407873 6.621022 9.372819 9.939447 11.491615 11.966260 4.365562 12.658556 2.537988 0.000000 6.398884 4.102564 2.133753 5.854423 6.420043 6.145802 6.623133 5.216473 7.516457 4.932868 5.432545 6.664186 7.509322 5.226568 4.208800 5.152533 7.565406 8.318714 2.849333 8.351453 5.150512 2.764699 4.090922 1.107073 6.569243 5.194534 4.253199 5.853156 7.537423 8.264499 7.995035 6.532772 5.230918 6.245672 7.761323 7.853896 9.111104 2.374096 9.163068 6.149908 4.491340 0.000000 6.422703 4.638886 2.133133 6.561490 6.441941 7.176468 7.589389 6.529866 8.577510 5.391162 5.444483 7.800662 8.220939 5.240881 4.221239 5.170562 8.592685 8.974263 2.857919 9.154436 5.165861 2.770170 4.099576 1.107241 7.185062 6.488585 5.591948 7.315059 8.601027 9.174083 9.203964 6.517546 4.938011 7.576494 8.322652 8.965353 9.609127 2.396306 9.906224 6.166668 4.496755 1.807637 0.000000 7.432433 5.789507 2.050401 7.595628 7.666957 7.948345 8.408379 6.991666 9.303066 6.603010 6.884037 8.395999 9.253908 6.539303 5.351523 6.074417 9.215170 10.002206 3.945712 9.991229 5.732697 3.325889 4.428391 1.099524 8.259528 6.901930 6.040098 7.581387 9.273064 10.051261 9.780870 7.984896 6.538029 7.949463 9.489354 9.419294 10.755607 3.692152 10.736392 6.614472 4.452806 1.806569 1.805836 0.000000 0.4222138 0.1234664 0.1085256 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14422 LenP2D= 44884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.35522609796 -1069.06745410846 0.287771989500 -1069.50908283082 -0.441628722363 -1069.64978560311 -0.140702772296 -1069.72546880036 -0.075683197247 -1069.76173530584 -0.036266505483 -1069.76362758152 -0.001892275673 -1069.76405027106 -0.000422689542 -1069.76410439771 -0.000054126647 -1069.76410788084 -0.000003483132 -1069.76421576347 -0.000107882634 -1069.76422318995 -0.000007426482 -1069.76422113726 0.000002052697 -1069.76422360315 -0.000002465894 -1069.76422368961 -0.000000086466 -1069.76422369206 -0.000000002440 -1069.76422369226 -0.000000000201 -1069.76422369230 -0.000000000047 -1069.76422369233 -0.000000000024 -1069.76422369 19 1.065591426437e+03 -6.480073258399e+03 2.351499195577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98841226e-01 -6.40285007e-01 1.93467088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024277242 -0.020239392 -0.001441412 -0.015496530 -0.024691771 0.064235357 0.003258125 -0.007876994 0.005612457 -0.000559878 -0.004085389 0.001200800 -0.032691020 0.041374101 -0.015248185 0.008285711 0.003053991 -0.000033912 0.006560504 -0.004952734 -0.001634430 0.002275437 -0.004262463 0.010519049 -0.000869265 -0.002510396 -0.003521711 0.003968838 0.023433991 -0.060535891 -0.001429541 0.022750582 0.003033238 -0.000001388 -0.007121448 0.003366880 0.001675167 0.002236560 -0.003758212 0.015510403 -0.020753564 0.010457755 0.002499142 0.012909555 -0.017044283 -0.000180396 -0.003767099 0.004356329 -0.004515376 -0.004799112 0.006576536 -0.001738432 0.008484702 -0.003847578 -0.008814376 0.001599084 0.008039464 -0.008490742 0.004344065 0.004254704 0.003856253 0.008205909 -0.013043725 0.013920789 -0.008666950 -0.003698545 -0.001881955 -0.003183391 0.005504529 0.007968500 -0.009882809 0.002921201 0.003048009 0.003353973 -0.001580203 0.003945778 0.000057002 -0.005388826 -0.001397834 0.000491199 -0.001539505 -0.005823245 -0.004075521 -0.002423183 0.006639605 -0.002540065 -0.001118099 -0.001263503 0.006688591 -0.001779741 -0.003002241 -0.001970433 0.001662279 0.002221939 -0.005566411 -0.001603243 -0.002924493 -0.006873782 -0.005237437 0.001642868 -0.002351753 0.000645487 0.003405317 0.002474598 -0.003406911 -0.002687433 -0.002047881 0.003675448 -0.001439844 0.004690347 -0.001759880 -0.000862453 -0.000908370 0.002029435 -0.004311487 0.002434704 0.002126032 0.003204341 -0.000983506 -0.002058442 0.000359556 -0.001359613 0.001104839 -0.008610884 0.000190321 -0.000315363 -0.003306770 0.006178620 0.005105061 -0.006224434 0.000518951 0.005591839 0.064235357 0.011495555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.78055618721 -1069.78057109156 -0.000014904348 -1069.78057098791 0.000000103646 -1069.78057114505 -0.000000157138 -1069.78057116665 -0.000000021594 -1069.78057116927 -0.000000002625 -1069.78057116942 -0.000000000146 -1069.78057116937 0.000000000051 -1069.78057116939 -0.000000000026 -1069.78057117 9 1.064569703206e+03 -6.430798321965e+03 2.327533456226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838680 -18.798464 -18.740120 -14.057675 -14.033461 -10.009356 -9.975871 -9.968982 -9.968038 -9.960034 -9.952614 -9.931857 -9.929404 -9.928150 -9.923086 -9.920723 -9.916050 -9.905506 -9.905152 -9.904375 -9.903199 -9.903158 -9.902308 -9.888119 -1.027240 -0.974393 -0.952420 -0.857292 -0.816182 -0.793853 -0.776852 -0.733386 -0.709069 -0.694575 -0.683745 -0.673666 -0.664773 -0.644057 -0.632738 -0.583530 -0.575332 -0.553347 -0.549876 -0.541735 -0.529291 -0.512972 -0.485212 -0.473695 -0.464315 -0.453854 -0.450092 -0.428277 -0.420617 -0.416697 -0.412627 -0.411052 -0.400301 -0.397007 -0.392521 -0.385112 -0.379867 -0.374470 -0.373243 -0.366539 -0.361323 -0.349196 -0.346325 -0.344666 -0.336324 -0.332566 -0.324648 -0.319110 -0.316888 -0.312853 -0.295802 -0.294881 -0.292056 -0.282451 -0.275167 -0.264250 -0.232586 -0.228792 -0.224671 -0.219855 -0.204566 -0.197166 -0.082917 -0.040068 -0.035915 -0.034465 -0.028242 -0.007765 0.003523 0.040416 0.050127 0.079593 0.086000 0.088151 0.091306 0.094540 0.099032 0.104101 0.108660 0.114598 0.117997 0.127674 0.132850 0.137315 0.138816 0.141199 0.145645 0.149991 0.152146 0.157859 0.165595 0.167276 0.170341 0.174179 0.176292 0.180256 0.185768 0.188961 0.195006 0.200200 0.211193 0.218514 0.220242 0.228120 0.233367 0.237360 0.248410 0.249071 0.258272 0.262122 0.265168 0.271585 0.274048 0.281551 0.286272 0.289851 0.297030 0.306312 0.310348 0.320359 0.324343 0.329949 0.336748 0.341459 0.342002 0.345402 0.348471 0.360069 0.363396 0.369097 0.371191 0.376461 0.377925 0.382198 0.384127 0.390755 0.395749 0.396893 0.401102 0.403863 0.410809 0.419239 0.421743 0.426019 0.435200 0.437350 0.447158 0.457535 0.460433 0.468997 0.471903 0.482240 0.486286 0.496257 0.504515 0.508713 0.522163 0.525177 0.547740 0.554635 0.573889 0.580256 0.585958 0.594107 0.608290 0.610049 0.624601 0.631534 0.636740 0.646098 0.652065 0.668273 0.685603 0.688273 0.710961 0.729077 0.733919 0.757580 0.767270 0.781198 0.785876 0.798477 0.827462 0.840937 0.848483 0.857680 0.871015 0.882544 0.891862 0.906727 0.915143 0.938449 0.946474 0.957530 0.961894 0.983577 0.996644 1.012613 1.014863 1.026806 1.037074 1.050093 1.056959 1.067926 1.069772 1.080559 1.089664 1.103377 1.110379 1.122263 1.124389 1.141547 1.147789 1.151666 1.165216 1.191551 1.195956 1.212238 1.232763 1.239053 1.271756 1.311184 1.328418 1.353737 1.391675 1.424121 1.444902 1.510444 1.530455 1.713912 1.753459 1.806528 22.277225 22.335371 22.473357 22.509907 22.514047 22.536430 22.548029 22.560432 22.590552 22.594178 22.625291 22.634721 22.653354 22.685665 22.689647 22.696412 22.701395 22.780442 22.783778 31.472952 31.513848 41.504924 41.560691 41.575549 29.116280 29.116463 29.117268 22.047889 22.044845 15.957357 15.956836 15.952471 15.960820 15.952378 15.958247 15.951111 15.954527 15.954988 15.955135 15.953305 15.955020 15.955648 15.955488 15.956227 15.954074 15.954888 15.955509 15.955591 2.383384 2.536301 2.452449 2.037813 2.125291 1.617657 1.521861 1.549458 1.777266 1.679163 1.707608 1.593756 1.584414 1.686128 1.352320 1.605297 1.532893 1.697132 1.683640 1.480825 1.504749 1.486410 1.664832 1.203520 1.375727 1.488624 1.333904 1.454280 1.247497 1.191628 1.225431 1.263423 1.335080 1.293521 1.293273 1.502362 1.309760 1.539280 1.226824 1.352622 1.220251 1.507874 1.938310 1.427418 1.289104 1.220587 1.584301 1.236427 1.813879 1.200249 1.404148 1.511393 2.074534 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13264 0.85893 0.97868 0.91969 1.09981 1.08033 1.15554 0.34344 0.31122 0.33968 1.13251 0.85918 0.97091 0.86704 1.19376 1.11356 1.07132 0.40982 0.38798 0.26103 1.13233 0.85936 0.94537 0.90313 1.18121 1.22469 1.02279 0.36017 0.41894 0.21760 1.15920 0.83105 0.82243 0.75298 1.03298 1.09011 0.97766 0.26811 0.36535 0.11806 1.16042 0.82955 0.94354 0.85110 0.77167 0.89058 1.04092 0.12366 0.23326 0.21610 1.17444 0.81389 0.73398 0.52525 0.80060 0.83874 0.89252 0.03837 0.00445 0.00483 1.17442 0.81391 0.75637 0.40754 0.84821 0.91211 0.81332 -0.02426 -0.22805 0.02122 1.17423 0.81426 0.72312 0.71900 0.91588 0.85827 0.94217 0.20407 0.14525 0.24596 1.17425 0.81422 0.72441 0.71644 0.92827 0.93172 0.84930 0.23288 0.24678 0.13339 1.17454 0.81407 0.78735 0.27366 0.83595 0.79872 0.84385 0.08969 0.09499 0.03491 1.17419 0.81413 0.72011 0.72844 0.85561 0.89643 0.95870 0.09383 0.14406 0.26487 1.17437 0.81402 0.75060 0.56519 0.87133 0.93465 0.81256 0.08608 0.21087 0.18159 1.17437 0.81403 0.75068 0.54335 0.87936 0.91676 0.82175 0.13794 0.09796 0.24293 1.17439 0.81385 0.77094 0.35088 0.86679 0.85965 0.84723 0.01391 0.08386 0.04659 1.17426 0.81380 0.74872 0.48137 0.86871 0.86693 0.91221 0.00948 0.06331 -0.04072 1.17437 0.81383 0.77112 0.34188 0.92128 0.85861 0.78451 0.02801 0.04662 0.08338 1.17441 0.81411 0.75414 0.53388 0.87263 0.91710 0.81480 0.12772 0.01676 0.21503 1.17441 0.81412 0.75439 0.53190 0.86549 0.93186 0.80768 0.06409 0.15372 0.14913 1.17426 0.81395 0.74023 0.59368 0.89385 0.85205 0.90026 0.19682 0.18209 0.15482 1.17442 0.81416 0.75495 0.53688 0.87983 0.90913 0.81455 0.16395 0.00766 0.18754 1.17433 0.81415 0.74825 0.55153 0.87959 0.84383 0.90845 0.17201 0.13601 0.10919 1.17446 0.81398 0.77270 0.32672 0.90284 0.84116 0.78545 -0.00428 0.08805 -0.01257 1.17438 0.81410 0.75258 0.55110 0.86479 0.86531 0.88227 0.16092 0.19496 0.05603 1.17435 0.81431 0.74868 0.69081 0.83471 0.96542 0.83500 0.12714 0.20221 0.14508 0.49449 0.18167 0.51007 0.26641 0.50687 0.22506 0.51186 0.28048 0.50983 0.27035 0.51035 0.25673 0.50943 0.24743 0.50648 0.24756 0.50434 0.23212 0.51830 0.24619 0.51632 0.24974 0.51642 0.26110 0.51654 0.25984 0.50811 0.19538 0.51601 0.25620 0.51080 0.23078 0.51024 0.23123 0.51093 0.25708 0.51150 0.26281 0.51290 0.24222 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219960 -0.267121 -0.265595 -0.417941 -0.060790 0.172924 0.505215 -0.742191 -0.751656 0.252270 -0.650355 -0.401250 -0.379120 0.171904 0.101947 0.176385 -0.240573 -0.246785 -0.502011 -0.243082 -0.337336 0.311490 -0.316451 -0.537721 0.323835 0.223517 0.268065 0.207654 0.219820 0.232916 0.243144 0.245968 0.263531 0.235508 0.233941 0.222481 0.223613 0.296512 0.227791 0.258423 0.258526 0.231984 0.225689 0.244885 0.00000 -7.96195749e-01 -4.09899815e-01 2.07246258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0237 -1.0419 0.5268 2.3363 -141.2398 -133.7519 -138.3643 -4.3507 7.7867 0.0665 -3.4544 4.0334 -0.5790 -4.3507 7.7867 0.0665 -51.8907 163.0999 16.1054 -33.0838 21.6417 19.1680 -21.7857 21.4044 -6.4499 20.9050 -9379.8829 -1763.0476 -1960.9032 563.8461 -617.7802 783.8944 359.2730 -106.2490 271.9148 -1788.7356 -2054.4043 -617.7075 228.8543 -106.2568 239.9460 0 -1069.7805712 3.867E-9 1.129E-5 -2.5682754,2.9987373,-0.4304619,-3.2346374,5.7892353,0.049435 C01 [X(C19H20N2O3)] -0.7961957 -0.4098998 0.2072463 @ -0.000047985 0.000018503 0.000003528 -0.000003715 0.000013866 -0.000027561 -0.000009700 0.000003374 0.000002265 0.000014868 0.000001068 0.000019740 0.000030723 0.000006376 -0.000005982 -0.000006050 0.000045227 0.000014771 -0.000000054 -0.000012014 -0.000018502 -0.000003395 -0.000020169 -0.000017068 -0.000000137 0.000005507 0.000003752 0.000019218 -0.000020375 -0.000005179 -0.000012173 -0.000034473 -0.000010797 0.000010632 -0.000005339 -0.000006176 0.000011099 -0.000006169 -0.000001039 -0.000023191 0.000005811 -0.000004982 0.000021718 -0.000014332 0.000000286 -0.000004039 -0.000006384 0.000009237 0.000001020 -0.000001114 0.000001598 -0.000002861 0.000001571 0.000002949 0.000005346 -0.000004680 -0.000000730 -0.000003234 -0.000000072 -0.000003679 -0.000006961 0.000015929 -0.000007063 -0.000007043 0.000024205 -0.000009302 0.000014029 -0.000018732 0.000022343 -0.000006000 0.000011548 -0.000006151 -0.000005430 -0.000002107 0.000003372 -0.000010184 0.000005719 0.000009390 0.000004171 0.000002096 0.000007439 0.000006649 -0.000006845 0.000008824 -0.000007472 -0.000001190 0.000001633 0.000001753 -0.000005055 0.000002999 0.000000775 -0.000004001 0.000004464 0.000007310 0.000012230 0.000003285 -0.000007311 0.000003862 -0.000000359 0.000000917 -0.000000804 0.000000539 -0.000007818 0.000001783 -0.000004227 -0.000000184 0.000000066 -0.000000768 0.000002233 -0.000005426 -0.000000092 0.000008609 -0.000000279 0.000000917 0.000002973 -0.000006011 0.000000299 -0.000002206 0.000001306 0.000003600 -0.000003246 0.000004748 -0.000002239 0.000010220 -0.000002056 0.000005098 0.000003814 -0.000009406 0.000000843 0.000002308 0.000002237 -0.000001273 304.21489999999983 AuxInfo=1/0/N:8,9,24,20,17,18,12,13,23,21,19,11,7,22,15,14,16,10,6,4,5,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:44OO1ONN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s6;s6;s2s4;s10;s7;s7;s5s11;s14;s1s15;s12;s13;s15;s17s18;s16;s3s19;s21s22;s3;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s18;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000180904 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:8,9,24,20,17,18,12,13,23,21,19,11,7,22,15,14,16,10,6,4,5,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:44OO1ONN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s6;s6;s2s4;s10;s7;s7;s5s11;s14;s1s15;s12;s13;s15;s17s18;s16;s3s19;s21s22;s3;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s18;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4664.inp" -scrdir="/scratch/" chk=000180904-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 000180904 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000059 0.063308 0.025985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.749583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1968.9145981971 280 656 280 86 86 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 44 44 44 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 0 304.21489999999983 AuxInfo=1/0/N:8,9,24,20,17,18,12,13,23,21,19,11,7,22,15,14,16,10,6,4,5,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:44OO1ONN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s6;s6;s2s4;s10;s7;s7;s5s11;s14;s1s15;s12;s13;s15;s17s18;s16;s3s19;s21s22;s3;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s18;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456286 0.000000 5.574863 5.354293 0.000000 4.828662 2.340166 6.704310 0.000000 1.484020 4.548771 6.041314 3.747005 0.000000 6.004960 2.952354 7.270013 1.496919 5.090003 0.000000 7.285675 3.151646 8.058053 2.494651 6.234174 1.548860 0.000000 6.009663 3.138383 6.371428 2.483657 5.426398 1.550296 2.589326 0.000000 6.379475 4.431034 8.454931 2.438937 5.501872 1.555176 2.520669 2.535076 0.000000 4.604677 1.267947 5.803989 1.378216 3.527176 2.548290 3.135483 3.105234 3.776449 0.000000 3.708436 2.463441 5.821455 2.457196 2.471646 3.896423 4.551915 4.479272 4.837078 1.548966 0.000000 8.369557 3.819048 8.343567 3.739170 7.427575 2.595058 1.415841 2.956699 3.492964 4.182839 5.686981 0.000000 7.659229 3.626665 8.889161 2.921568 6.418434 2.564409 1.418983 3.889706 3.192772 3.443342 4.569821 2.433700 0.000000 2.264722 3.351004 5.100411 3.150719 1.351451 4.506866 5.511261 4.733871 5.282765 2.518263 1.505799 6.595285 5.773261 0.000000 2.310889 3.669001 3.735048 4.002662 2.326465 5.117213 6.169679 4.900601 6.021654 3.255319 2.654856 7.043238 6.671884 1.448276 0.000000 1.406499 4.998147 4.178240 4.915614 2.324944 5.986532 7.214289 5.704070 6.630814 4.440974 3.743066 8.128885 7.747361 2.267826 1.415495 0.000000 9.597992 4.729979 9.379788 4.890606 8.569437 3.893068 2.460570 4.365156 4.666030 5.201690 6.628860 1.413922 2.812898 7.698961 8.199740 9.360339 0.000000 8.981311 4.574155 9.866503 4.295375 7.706901 3.872241 2.463815 5.044388 4.445329 4.625004 5.695270 2.818915 1.410480 7.003672 7.879707 9.027483 2.438686 0.000000 3.652465 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1.807637 0.000000 7.432432 5.789507 2.050400 7.595628 7.666957 7.948345 8.408379 6.991666 9.303065 6.603009 6.884036 8.395999 9.253908 6.539302 5.351522 6.074417 9.215170 10.002205 3.945711 9.991229 5.732697 3.325889 4.428390 1.099523 8.259528 6.901929 6.040097 7.581387 9.273063 10.051261 9.780870 7.984896 6.538029 7.949463 9.489353 9.419293 10.755607 3.692151 10.736392 6.614471 4.452806 1.806569 1.805836 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:8,9,24,20,17,18,12,13,23,21,19,11,7,22,15,14,16,10,6,4,5,2,3,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:44OO1ONN2CC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s6;s6;s6;s2s4;s10;s7;s7;s5s11;s14;s1s15;s12;s13;s15;s17s18;s16;s3s19;s21s22;s3;s4;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s17;s18;s19;s20;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4222138 0.1234664 0.1085256 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= 17020 NPrTT= 87300 LenC2= 14422 LenP2D= 44884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.38301524868 -1068.84894746855 0.534067780133 -1069.48029440813 -0.631346939577 -1069.69524463497 -0.214950226838 -1069.73087156076 -0.035626925797 -1069.77857417025 -0.047702609487 -1069.78015382051 -0.001579650264 -1069.78065802949 -0.000504208979 -1069.78075173441 -0.000093704917 -1069.78076415503 -0.000012420617 -1069.78057062011 0.000193534915 -1069.78057824853 -0.000007628420 -1069.78057599373 0.000002254807 -1069.78057872840 -0.000002734674 -1069.78057883389 -0.000000105488 -1069.78057883610 -0.000000002215 -1069.78057883653 -0.000000000426 -1069.78057883653 -0.000000000006 -1069.78057883659 -0.000000000057 -1069.78057884 19 1.064569716047e+03 -6.430798252152e+03 2.327533359071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.52D+02 1.11D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.00D+02 2.53D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.45D+00 1.29D-01. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 8.36D-04 2.23D-03. 93 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.27D-08 3.13D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.04D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.53D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.554 -8.362 238.891 39.044 7.038 168.517 425.871 -13.799 532.414 106.908 19.380 314.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7204S 2017-09-20T04:28:47.000+02:00 -18.83869 -18.79846 -18.74010 -14.05767 -14.03346 -10.00935 -9.97588 -9.96899 -9.96804 -9.96004 -9.95261 -9.93188 -9.92941 -9.92815 -9.92309 -9.92074 -9.91604 -9.90550 -9.90514 -9.90437 -9.90319 -9.90315 -9.90231 -9.88812 -1.02724 -0.97439 -0.95242 -0.85729 -0.81618 -0.79387 -0.77685 -0.73339 -0.70907 -0.69458 -0.68375 -0.67366 -0.66477 -0.64406 -0.63274 -0.58353 -0.57533 -0.55335 -0.54988 -0.54173 -0.52930 -0.51297 -0.48521 -0.47369 -0.46432 -0.45386 -0.45009 -0.42828 -0.42062 -0.41669 -0.41262 -0.41105 -0.40030 -0.39701 -0.39252 -0.38511 -0.37987 -0.37447 -0.37324 -0.36654 -0.36133 -0.34920 -0.34632 -0.34467 -0.33633 -0.33257 -0.32465 -0.31911 -0.31689 -0.31285 -0.29580 -0.29488 -0.29205 -0.28245 -0.27517 -0.26425 -0.23259 -0.22879 -0.22467 -0.21985 -0.20456 -0.19717 -0.08292 -0.04006 -0.03591 -0.03446 -0.02824 -0.00777 0.00352 0.04042 0.05013 0.07958 0.08601 0.08814 0.09130 0.09455 0.09904 0.10410 0.10867 0.11460 0.11799 0.12767 0.13285 0.13732 0.13882 0.14120 0.14564 0.14999 0.15214 0.15787 0.16559 0.16726 0.17033 0.17417 0.17628 0.18026 0.18577 0.18895 0.19501 0.20020 0.21120 0.21849 0.22023 0.22812 0.23335 0.23734 0.24840 0.24907 0.25826 0.26210 0.26516 0.27157 0.27405 0.28155 0.28626 0.28985 0.29705 0.30633 0.31035 0.32039 0.32433 0.32991 0.33671 0.34145 0.34201 0.34539 0.34847 0.36007 0.36340 0.36909 0.37117 0.37646 0.37793 0.38220 0.38415 0.39074 0.39577 0.39689 0.40111 0.40388 0.41085 0.41927 0.42172 0.42603 0.43517 0.43733 0.44716 0.45755 0.46046 0.46899 0.47190 0.48223 0.48626 0.49627 0.50445 0.50869 0.52217 0.52520 0.54772 0.55464 0.57391 0.58028 0.58598 0.59415 0.60829 0.61008 0.62461 0.63154 0.63673 0.64608 0.65208 0.66830 0.68562 0.68830 0.71094 0.72908 0.73392 0.75758 0.76725 0.78120 0.78589 0.79850 0.82747 0.84095 0.84849 0.85768 0.87101 0.88255 0.89186 0.90672 0.91514 0.93844 0.94648 0.95753 0.96188 0.98358 0.99663 1.01259 1.01484 1.02681 1.03707 1.05009 1.05696 1.06791 1.06977 1.08056 1.08964 1.10338 1.11037 1.12226 1.12439 1.14155 1.14781 1.15166 1.16521 1.19155 1.19596 1.21225 1.23277 1.23905 1.27175 1.31118 1.32841 1.35373 1.39168 1.42413 1.44491 1.51046 1.53047 1.71391 1.75347 1.80651 22.27722 22.33538 22.47335 22.50991 22.51404 22.53643 22.54802 22.56044 22.59054 22.59418 22.62529 22.63472 22.65336 22.68567 22.68965 22.69641 22.70139 22.78043 22.78379 31.47295 31.51385 41.50492 41.56070 41.57557 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219961 -0.267136 -0.265558 -0.418005 -0.060788 0.173236 0.505211 -0.742184 -0.751781 0.252285 -0.650448 -0.401210 -0.379101 0.171989 0.102073 0.176342 -0.240690 -0.246761 -0.502089 -0.243047 -0.337414 0.311246 -0.316492 -0.537739 0.323828 0.223509 0.268043 0.207633 0.219823 0.232929 0.243153 0.245993 0.263573 0.235465 0.233953 0.222517 0.223582 0.296664 0.227768 0.258452 0.258562 0.231983 0.225703 0.244887 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 O O O N N C C C C C C C C C C C C C C C C C C C -0.219961 -0.267136 -0.265558 -0.094177 -0.060788 0.173236 0.505211 -0.042999 -0.055875 0.252285 -0.140882 -0.165745 -0.145148 0.171989 0.102073 0.176342 -0.018174 -0.023179 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