Gaussian 09 GINC-KIMIK2108 CBGUSER 000030369 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28505.inp" -scrdir="/scratch/" chk=000030369.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 9 11 11 7 8 10 11 12 32 6 7 9 20 8 21 22 23 24 25 26 27 28 29 30 31 13 14 15 17 16 18 19 33 19 34 35 36 37 38 39 40 41 1.4178 1.3759 1.2249 1.4634 1.4644 1.4552 1.3814 1.4135 1.017 1.5307 1.5243 1.5195 1.0996 1.5272 1.0957 1.0959 1.0979 1.095 1.0947 1.0976 1.0966 1.0968 1.0954 1.096 1.0954 1.3878 1.3879 1.3948 1.4946 1.3949 1.4945 1.3947 1.0868 1.395 1.0868 1.0956 1.0952 1.0949 1.0952 1.0955 1.0949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 11 11 12 6 6 6 7 7 9 5 5 5 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 1 5 5 27 3 3 3 29 29 30 1 1 2 4 4 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 8 10 10 12 32 32 7 9 20 9 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 15 17 17 16 18 18 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 116.5873 105.3035 112.5226 112.5036 128.0061 116.9104 115.0835 103.9019 113.525 108.9514 113.1696 108.1932 108.8657 105.1313 112.3402 110.022 110.3619 111.1944 107.827 101.3716 111.8067 111.7554 111.2883 111.6671 108.847 104.4007 111.6065 111.7832 111.5549 109.1853 108.2921 108.7967 109.4346 109.5869 109.6572 110.5829 108.7676 110.3577 112.4837 110.3763 108.2087 106.956 108.2676 123.0047 109.2522 127.7431 119.4967 119.4895 121.0137 119.5 121.7554 118.7447 119.4888 121.7652 118.746 119.9937 120.9862 119.0201 119.9958 120.9887 119.0155 111.8512 110.6181 110.394 107.07 107.4701 109.3151 110.6169 111.8497 110.3912 107.0625 109.3191 107.4795 120.008 119.9977 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 12 12 32 32 11 11 32 32 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 21 21 21 22 22 22 4 4 14 14 4 4 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 33 33 14 14 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 27 28 2 4 5 23 24 5 23 24 6 25 26 6 25 26 29 30 31 29 30 31 1 2 1 2 13 14 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 3 25 26 3 25 26 3 25 26 15 17 15 17 16 18 16 18 19 33 19 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 16 41 16 41 15 41 15 41 -179.997 -60.2015 58.9862 -0.0009 179.9629 45.5351 -73.1074 164.5966 168.4263 49.7838 -72.5122 -36.249 -156.891 81.6547 -159.1524 80.2056 -41.2487 61.9857 -58.9642 179.9973 -179.2591 59.791 -61.2475 179.9982 -0.0403 0.054 -179.9845 -90.0064 90.0403 89.9387 -90.0147 14.9475 -105.1066 134.7589 138.3021 18.2479 -101.8865 -100.2075 139.7384 19.6039 -36.3907 82.6237 -155.5154 -159.9773 -40.9629 80.898 79.3002 -161.6854 -39.8245 179.531 59.8739 -60.0653 -62.3477 177.9952 58.0559 57.9927 -61.6644 178.3963 12.0831 132.7595 -107.5871 133.4394 -105.8842 13.7693 -106.9466 13.7298 133.3832 -179.9458 0.0131 0.0068 179.9658 179.9518 -0.0525 -0.0008 179.9949 -0.0082 -179.9573 -179.9684 0.0825 -175.0094 -55.749 65.376 4.9498 124.2102 -114.6647 -0.0039 179.9435 -179.9997 -0.0523 55.6865 174.9356 -65.4409 -124.3178 -5.0687 114.5548 0.0036 -179.9667 179.9537 -0.0166 0.0025 179.9728 -179.9459 0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10603 LenP2D= 33434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00242 0.00451 0.00583 0.00725 0.00868 0.00941 0.01010 0.01624 0.01683 0.01735 0.01763 0.01922 0.02033 0.02146 0.02158 0.02165 0.02172 0.02191 0.02224 0.02570 0.03261 0.03390 0.04189 0.04324 0.05158 0.05261 0.05366 0.05537 0.05720 0.05988 0.06191 0.06525 0.06697 0.07087 0.07149 0.07188 0.07247 0.07312 0.07358 0.07569 0.08252 0.08611 0.09516 0.10270 0.11195 0.13444 0.13669 0.14898 0.15350 0.15830 0.15866 0.15971 0.15982 0.16001 0.16010 0.16018 0.16027 0.16062 0.16109 0.16154 0.16287 0.19261 0.20476 0.21563 0.22038 0.22349 0.23491 0.24014 0.24711 0.24885 0.25068 0.25632 0.27011 0.27903 0.28560 0.30653 0.31315 0.32552 0.32984 0.33257 0.33557 0.33760 0.33911 0.34011 0.34060 0.34096 0.34129 0.34169 0.34181 0.34187 0.34194 0.34209 0.34215 0.34254 0.34268 0.34301 0.34738 0.34843 0.35098 0.35126 0.35232 0.35435 0.35645 0.37232 0.40510 0.42652 0.42935 0.44647 0.45090 0.46485 0.46817 0.47726 0.48850 0.50238 0.52665 0.89923 RFO step: Lambda=-1.38145610D-07. 1 2 3 0.00227965 0.00000227 0.00000000 0.00000107 0.00000054 0.00000054 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 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 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 2.81269 2.67147 2.37112 2.79773 2.80414 2.77567 2.61776 2.71629 1.93226 2.96831 2.92747 2.88431 2.08694 2.93760 2.08984 2.08355 2.12332 2.08507 2.08800 2.11917 2.08969 2.09206 2.08767 2.11825 2.08805 2.69755 2.69370 2.67192 2.87038 2.67963 2.86234 2.66825 2.07166 2.66484 2.07162 2.08394 2.09596 2.08967 2.08990 2.08476 2.08828 2.07030 2.00713 1.83674 2.01414 2.00665 2.19922 2.00530 2.06526 1.81392 1.94932 1.90988 1.99363 1.89556 1.89887 1.83311 1.94963 1.92672 1.93462 1.94472 1.87618 1.79792 1.95856 1.93663 1.91661 1.97274 1.88218 1.81725 1.92977 1.94541 1.97402 1.91962 1.87876 1.87187 1.89473 1.89914 1.95574 1.95166 1.88929 1.91737 1.97600 1.91708 1.88543 1.88184 1.88342 2.16665 1.88457 2.23195 2.05021 2.11074 2.12129 2.07058 2.10773 2.10484 2.05691 2.13062 2.09544 2.10718 2.07999 2.09592 2.11922 2.07115 2.09266 1.93272 1.95931 1.94455 1.86734 1.88674 1.86945 1.94236 1.93304 1.93465 1.89159 1.86137 1.89863 2.09068 2.09608 2.09640 -3.11516 -0.99866 1.05390 0.00440 -3.13259 0.76985 -1.29046 2.88575 3.00146 0.94115 -1.16583 -0.68070 -2.80604 1.38804 -2.91682 1.24103 -0.84807 1.02570 -1.08369 3.09288 -3.11373 1.06006 -1.04655 3.09700 -0.03975 0.13463 -3.00213 -2.18719 1.00037 0.76966 -2.32597 0.13502 -1.96336 2.23324 2.29254 0.19416 -1.89242 -1.88702 2.29779 0.21120 -0.54036 1.54917 -2.63151 -2.66872 -0.57920 1.52331 1.49173 -2.70193 -0.59942 3.11861 1.04097 -1.08391 -1.11235 3.09321 0.96832 1.00856 -1.06907 3.08923 0.31751 2.41325 -1.76881 2.42581 -1.76164 0.33948 -1.76874 0.32700 2.42812 -3.11178 0.03888 -0.01645 3.13421 3.12682 0.00733 0.03309 -3.08640 -0.00986 -3.13632 3.12268 -0.00378 2.99215 -1.20518 0.89156 -0.14020 1.94566 -2.24078 -0.02428 3.13620 3.09567 -0.02703 0.73361 2.83909 -1.33489 -2.38540 -0.27993 1.82928 0.01852 -3.13130 -3.13834 -0.00497 -0.00094 -3.13431 3.12153 -0.01184 0.00001 -0.00006 0.00009 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 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0.00084 0.00069 0.00074 0.00072 0.00092 0.00097 0.00094 -0.00077 -0.00101 -0.00085 -0.00088 -0.00112 -0.00096 -0.00100 -0.00124 -0.00108 0.00106 0.00114 0.00134 0.00101 0.00108 0.00128 0.00104 0.00111 0.00131 -0.00055 -0.00047 -0.00055 -0.00071 -0.00062 -0.00070 -0.00065 -0.00056 -0.00064 0.00041 0.00030 0.00037 0.00027 -0.00038 0.00003 -0.00034 0.00007 -0.00024 -0.00028 -0.00014 -0.00018 -0.00072 -0.00065 -0.00078 -0.00082 -0.00076 -0.00089 0.00018 0.00028 -0.00022 -0.00013 -0.00032 -0.00033 -0.00030 0.00010 0.00009 0.00012 0.00009 -0.00009 0.00013 -0.00005 -0.00006 0.00012 -0.00016 0.00002 0.00004 -0.00010 0.00015 0.00000 -0.00006 -0.00001 -0.00006 0.00012 0.00000 -0.00010 0.00006 -0.00001 0.00001 0.00009 0.00001 0.00002 0.00005 -0.00006 0.00002 0.00010 0.00003 -0.00004 0.00003 0.00007 -0.00001 0.00002 0.00003 0.00010 0.00004 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00001 0.00003 0.00000 -0.00005 0.00001 0.00007 0.00001 0.00006 0.00029 -0.00016 0.00018 0.00017 -0.00013 0.00035 -0.00011 -0.00025 -0.00002 0.00015 0.00002 -0.00011 0.00009 -0.00002 -0.00002 0.00005 -0.00024 -0.00002 0.00013 -0.00019 0.00016 0.00014 0.00005 0.00005 0.00003 0.00004 -0.00008 -0.00007 -0.00026 0.00000 0.00022 -0.00009 0.00016 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00011 -0.00003 -0.00002 0.00013 -0.00011 -0.00011 0.00002 0.00009 -0.00005 0.00009 -0.00004 -0.00010 -0.00003 0.00013 -0.00002 -0.00011 0.00013 0.00008 -0.00005 -0.00004 -0.00011 0.00011 -0.00016 0.00017 0.00026 -0.00025 -0.00006 -0.00016 -0.00004 0.00007 0.00008 0.00012 0.00001 0.00014 -0.00015 -0.00197 -0.00223 -0.00213 -0.00110 -0.00097 0.00052 0.00089 0.00063 0.00096 0.00133 0.00107 0.00037 0.00027 0.00031 0.00007 -0.00003 0.00001 0.00008 0.00014 0.00018 0.00040 0.00046 0.00050 -0.00042 -0.00029 -0.00172 -0.00158 0.00147 0.00146 0.00280 0.00279 0.00140 0.00148 0.00143 0.00121 0.00128 0.00124 0.00155 0.00162 0.00158 -0.00117 -0.00141 -0.00125 -0.00137 -0.00161 -0.00146 -0.00137 -0.00161 -0.00146 0.00184 0.00206 0.00203 0.00174 0.00197 0.00194 0.00165 0.00188 0.00185 -0.00111 -0.00100 -0.00113 -0.00124 -0.00113 -0.00126 -0.00122 -0.00110 -0.00123 0.00036 0.00057 0.00037 0.00057 -0.00038 -0.00017 -0.00039 -0.00017 -0.00017 -0.00012 -0.00037 -0.00033 0.00105 0.00127 0.00091 0.00126 0.00148 0.00111 0.00021 0.00025 0.00000 0.00004 0.00126 0.00121 0.00122 0.00148 0.00143 0.00144 0.00000 -0.00009 -0.00005 -0.00014 -0.00002 0.00007 -0.00006 0.00003 2.81273 2.67137 2.37127 2.79773 2.80409 2.77566 2.61771 2.71641 1.93226 2.96822 2.92753 2.88429 2.08695 2.93769 2.08985 2.08357 2.12337 2.08501 2.08802 2.11927 2.08972 2.09202 2.08771 2.11831 2.08803 2.69756 2.69374 2.67201 2.87042 2.67962 2.86239 2.66824 2.07165 2.66480 2.07167 2.08390 2.09600 2.08968 2.08993 2.08476 2.08823 2.07031 2.00720 1.83675 2.01420 2.00695 2.19907 2.00548 2.06543 1.81379 1.94967 1.90977 1.99338 1.89554 1.89902 1.83313 1.94952 1.92681 1.93459 1.94469 1.87623 1.79768 1.95855 1.93675 1.91642 1.97290 1.88232 1.81730 1.92982 1.94544 1.97405 1.91954 1.87868 1.87161 1.89473 1.89936 1.95565 1.95182 1.88927 1.91733 1.97600 1.91706 1.88540 1.88195 1.88339 2.16664 1.88469 2.23185 2.05010 2.11076 2.12138 2.07052 2.10782 2.10480 2.05681 2.13059 2.09557 2.10717 2.07987 2.09604 2.11931 2.07110 2.09262 1.93260 1.95942 1.94439 1.86751 1.88700 1.86919 1.94230 1.93288 1.93461 1.89166 1.86145 1.89874 2.09069 2.09621 2.09625 -3.11713 -1.00089 1.05177 0.00330 -3.13355 0.77037 -1.28957 2.88638 3.00241 0.94248 -1.16476 -0.68033 -2.80577 1.38835 -2.91674 1.24101 -0.84806 1.02578 -1.08356 3.09306 -3.11333 1.06052 -1.04605 3.09658 -0.04004 0.13291 -3.00371 -2.18571 1.00184 0.77246 -2.32317 0.13642 -1.96188 2.23467 2.29375 0.19545 -1.89118 -1.88547 2.29941 0.21278 -0.54153 1.54776 -2.63277 -2.67010 -0.58081 1.52185 1.49036 -2.70354 -0.60088 3.12044 1.04303 -1.08188 -1.11060 3.09517 0.97026 1.01021 -1.06720 3.09107 0.31640 2.41225 -1.76994 2.42456 -1.76277 0.33822 -1.76995 0.32589 2.42689 -3.11142 0.03945 -0.01608 3.13478 3.12644 0.00717 0.03270 -3.08657 -0.01003 -3.13645 3.12230 -0.00411 2.99320 -1.20391 0.89247 -0.13894 1.94713 -2.23967 -0.02408 3.13645 3.09567 -0.02699 0.73487 2.84030 -1.33367 -2.38392 -0.27850 1.83072 0.01852 -3.13139 -3.13839 -0.00512 -0.00096 -3.13424 3.12147 -0.01181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.008540 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.993202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 9 11 11 7 8 10 11 12 32 6 7 9 20 8 21 22 23 24 25 26 27 28 29 30 31 13 14 15 17 16 18 19 33 19 34 35 36 37 38 39 40 41 1.4884 1.4137 1.2547 1.4805 1.4839 1.4688 1.3853 1.4374 1.0225 1.5708 1.5492 1.5263 1.1044 1.5545 1.1059 1.1026 1.1236 1.1034 1.1049 1.1214 1.1058 1.1071 1.1047 1.1209 1.1049 1.4275 1.4254 1.4139 1.5189 1.418 1.5147 1.412 1.0963 1.4102 1.0963 1.1028 1.1091 1.1058 1.1059 1.1032 1.1051 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 8 11 11 12 6 6 6 7 7 9 5 5 5 8 8 21 3 3 3 5 5 23 3 3 3 6 6 25 1 1 1 5 5 27 3 3 3 29 29 30 1 1 2 4 4 13 12 12 15 12 12 16 13 13 19 14 14 19 13 13 13 35 35 36 14 14 14 38 38 39 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 8 10 10 12 32 32 7 9 20 9 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 15 17 17 16 18 18 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 41 115.0 105.2376 115.4017 114.9728 126.0063 114.8951 118.3308 103.93 111.6877 109.4279 114.2269 108.6077 108.7972 105.0292 111.7053 110.3929 110.8454 111.4241 107.4973 103.013 112.2175 110.9605 109.8137 113.0298 107.8407 104.1209 110.5674 111.4639 113.1029 109.9864 107.6449 107.2504 108.5601 108.8128 112.0555 111.822 108.2483 109.8572 113.2165 109.8406 108.0271 107.8215 107.9118 124.1401 107.9777 127.8816 117.4684 120.9366 121.541 118.6354 120.764 120.5985 117.8524 122.0754 120.0601 120.7328 119.1744 120.0871 121.4226 118.668 119.9005 110.7364 112.2602 111.4148 106.9908 108.102 107.1113 111.2888 110.755 110.8475 108.3801 106.6487 108.7832 119.7874 120.0963 120.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 12 12 32 32 11 11 32 32 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 5 5 5 21 21 21 22 22 22 4 4 14 14 4 4 13 13 12 12 17 17 12 12 12 15 15 15 12 12 18 18 12 12 12 16 16 16 13 13 33 33 14 14 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 9 9 9 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 5 27 28 2 4 5 23 24 5 23 24 6 25 26 6 25 26 29 30 31 29 30 31 1 2 1 2 13 14 13 14 8 21 22 8 21 22 8 21 22 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 3 25 26 3 25 26 3 25 26 15 17 15 17 16 18 16 18 19 33 19 33 35 36 37 35 36 37 19 34 19 34 38 39 40 38 39 40 16 41 16 41 15 41 15 -178.4856 -57.2189 60.3842 0.2519 -179.484 44.1092 -73.9377 165.3413 171.9708 53.9239 -66.7971 -39.0014 -160.7741 79.5289 -167.1213 71.106 -48.5909 58.7685 -62.091 177.209 -178.4035 60.737 -59.963 177.4453 -2.2778 7.7137 -172.0094 -125.3165 57.3173 44.0982 -133.268 7.7362 -112.492 127.9554 131.3529 11.1247 -108.4279 -108.1182 131.6536 12.101 -30.9603 88.7607 -150.7746 -152.9067 -33.1857 87.279 85.4701 -154.809 -34.3442 178.683 59.6434 -62.1036 -63.7327 177.2277 55.4808 57.7861 -61.2534 176.9996 18.1921 138.2689 -101.3454 138.9885 -100.9348 19.4509 -101.3413 18.7355 139.1212 -178.292 2.2277 -0.9426 179.577 179.1538 0.4202 1.8958 -176.8378 -0.5651 -179.6981 178.9162 -0.2168 171.4374 -69.0518 51.0827 -8.0327 111.478 -128.3875 -1.3913 179.6909 177.3688 -1.5489 42.0329 162.6677 -76.4837 -136.6734 -16.0386 104.81 1.0611 -179.41 -179.8137 -0.2849 -0.0541 -179.5828 178.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286794 0.000000 4.303734 6.236966 0.000000 2.248247 2.340964 6.348072 0.000000 2.388987 4.183234 2.311886 4.622749 0.000000 3.772645 5.156489 2.364154 6.018323 1.530735 0.000000 2.942019 4.899654 1.463430 4.927578 1.524309 2.405800 0.000000 4.714546 6.303706 1.464433 6.916654 2.428130 1.527169 2.327542 0.000000 1.417806 2.688434 3.686090 3.563135 1.519472 2.551219 2.540652 3.689446 0.000000 5.355659 7.247553 1.455237 7.212328 3.655824 3.671277 2.427107 2.427674 4.876222 0.000000 1.375873 1.224905 5.620761 1.381384 3.672741 4.919746 4.222550 5.946340 2.376832 6.603496 0.000000 3.624986 3.005060 7.739520 1.413534 6.012456 7.370101 6.305294 8.295217 4.861369 8.550186 2.512160 0.000000 4.465536 3.693313 8.323849 2.419849 6.796155 8.123461 6.865217 8.916302 5.640376 8.955918 3.366189 1.387757 0.000000 4.465641 3.693318 8.674572 2.419883 6.795976 8.119717 7.288868 9.174992 5.640221 9.600681 3.366424 1.387899 2.415972 0.000000 5.809058 4.792993 9.718692 3.694724 8.160761 9.469829 8.259906 10.296620 6.959429 10.336331 4.637014 2.403716 1.394849 2.789827 0.000000 5.809087 4.792889 10.020700 3.694685 8.160571 9.466569 8.615227 10.521396 6.959243 10.899742 4.637107 2.403704 2.789662 1.394851 2.416033 0.000000 4.385160 3.903473 7.712656 2.870615 6.486451 7.760250 6.277708 8.348591 5.445589 8.148335 3.534520 2.518491 1.494573 3.795014 2.486855 4.284003 0.000000 4.385415 3.903087 8.480362 2.870796 6.486101 7.752027 7.205045 8.913822 5.445153 9.557323 3.534857 2.518699 3.795029 1.494535 4.284128 2.486841 5.036688 0.000000 6.375420 5.257103 10.488788 4.188974 8.763547 10.074134 9.042647 11.028037 7.532635 11.230992 5.156204 2.775440 2.415762 2.415996 1.394721 1.394961 3.773962 3.774182 0.000000 2.615601 4.581381 2.691151 4.686988 1.099636 2.155382 2.139954 3.004411 2.144422 4.082517 3.922588 6.078617 7.015398 6.704524 8.356075 8.096803 6.878309 6.198471 8.831393 0.000000 3.992584 4.905013 3.199350 6.160398 2.195194 1.095737 3.057829 2.167345 2.609157 4.331903 4.923990 7.430239 8.107071 8.195474 9.411949 9.488142 7.718071 7.910151 10.036568 3.004596 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10.854325 8.365014 9.428689 11.249617 3.866672 2.282591 2.964888 2.708876 3.813863 1.776847 0.000000 2.060880 2.666718 4.434074 3.911177 2.152263 2.797866 3.480417 4.197816 1.096563 5.732998 2.659170 5.093758 6.013068 5.640777 7.245293 6.939346 6.041235 5.239214 7.647972 2.482795 2.715032 3.067406 3.712034 3.944235 4.962013 4.606563 0.000000 2.062925 2.652369 3.921367 3.909080 2.164129 2.813599 2.787383 3.775075 1.096766 4.917494 2.652833 5.089182 5.638143 6.005421 6.935120 7.236809 5.241277 6.031913 7.641036 3.063229 2.512606 3.620045 2.486920 3.394308 4.773262 3.818986 1.783037 0.000000 5.444025 7.456680 2.103983 7.074615 4.090528 4.441314 2.706097 3.377642 5.245305 1.095412 6.670012 8.371598 8.734800 9.435007 10.093812 10.705510 7.912542 9.441254 11.001739 4.363009 5.171547 5.117418 2.977862 2.647726 3.826328 3.629282 6.170431 5.371541 0.000000 5.499900 7.158492 2.130445 7.292495 3.981196 3.929765 2.714816 2.721358 4.969438 1.095996 6.627345 8.572725 8.838083 9.710418 10.196942 10.961665 7.899835 9.805223 11.180258 4.638790 4.336772 4.799982 2.463411 3.232820 3.327428 2.423912 5.877472 4.766871 1.775229 0.000000 6.314242 8.211349 2.104232 8.235815 4.406471 4.133801 3.377109 2.700862 5.734651 1.095437 7.595793 9.591972 10.035273 10.604795 11.418680 11.922302 9.243168 10.485547 12.292308 4.733251 4.814514 4.667014 3.665520 3.786289 2.722779 2.865817 6.496110 5.804639 1.760628 1.775910 0.000000 2.328572 3.198904 5.998153 1.016974 4.503406 5.994064 4.627449 6.752899 3.745631 6.799787 2.052827 2.061835 2.948823 2.949339 4.206125 4.206462 3.233952 3.235313 4.710613 4.429009 6.306466 6.479302 4.765035 4.029078 7.656355 7.179138 4.226731 4.229055 6.535739 6.981968 7.809560 0.000000 6.594913 5.561012 10.317946 4.581485 8.887974 10.169118 8.864904 10.911575 7.701311 10.822205 5.458153 3.396356 2.165086 3.876504 1.086792 3.394201 2.699806 5.370654 2.144066 9.162220 10.070041 10.835971 8.472544 8.442258 11.956406 10.958942 8.057856 7.562822 10.557288 10.598316 11.915122 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6.379388 5.874833 5.430333 1.773286 1.795364 0.000000 7.552570 6.318930 11.745046 5.352009 9.975569 11.293442 10.266049 12.213942 8.734622 12.489631 6.292316 3.915425 3.447128 3.455564 2.178375 2.176948 4.725125 4.716991 1.095554 10.044971 11.183050 11.833556 9.944899 9.916743 13.255982 12.282705 8.803312 8.778687 12.274556 12.400142 13.563998 5.883107 2.510934 2.506353 4.730757 5.364425 5.446153 5.482628 4.720079 5.295134 0.000000 0.9227059 0.1361397 0.1220109 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10545 LenP2D= 33116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.199824117506 -843.209547872853 -0.009723755347 -843.489457127261 -0.279909254408 -843.378075493424 0.111381633837 -843.600370348321 -0.222294854897 -843.625924067100 -0.025553718779 -843.626607752130 -0.000683685030 -843.626714526019 -0.000106773889 -843.626730052303 -0.000015526285 -843.626732747576 -0.000002695272 -843.626731904403 0.000000843173 -843.626732137254 -0.000000232851 -843.626732132627 0.000000004627 -843.626732242006 -0.000000109379 -843.626732251244 -0.000000009239 -843.626732251816 -0.000000000572 -843.626732251823 -0.000000000006 -843.626732251838 -0.000000000015 -843.626732252 18 8.407848485191e+02 -4.796182082374e+03 1.696719948247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 2818572288 MDV= 2440384853 LenX= 2440384853 LenY= 2440329656 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26498802e-01 4.57582688e-01 -5.87095172e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004393586 0.013251503 -0.035405611 0.013536417 -0.013329639 0.043282147 -0.005997343 0.008880146 -0.008528421 -0.017895792 0.002474881 -0.013724309 0.016275917 0.000320234 -0.003613252 -0.001610616 -0.013863099 0.006398094 0.002338868 -0.008007456 -0.012044988 -0.005502230 -0.008396217 -0.000944584 -0.024187885 -0.012690177 0.014152550 -0.006084746 -0.000647344 -0.013254196 0.012877699 0.010678550 -0.025920697 -0.005187658 -0.004123683 0.009602176 0.003963016 0.023699303 0.008712747 0.010179691 -0.022249161 -0.007341152 0.011296529 0.002754966 0.001071251 0.011695107 0.000143490 0.000177885 -0.003833081 0.005038085 0.000916496 -0.002404158 -0.005130023 -0.002723102 0.011021899 0.000725231 0.001687886 0.001242439 -0.001086536 -0.003306284 0.002346418 -0.001374167 0.006130660 -0.000941904 -0.005133315 0.001049932 0.004549114 0.008932012 0.011433108 0.001581406 0.004036363 -0.004055427 -0.007080033 0.000331276 -0.002248077 -0.003936940 0.009408225 0.010059080 0.001958716 -0.006033271 0.005543435 -0.000715064 0.002117060 0.007631722 0.003041419 0.003075804 -0.004674715 0.000859167 0.009348364 0.012018876 -0.006333625 -0.000711608 -0.000395030 -0.008665625 -0.000236544 -0.002838952 -0.000241803 0.006123348 0.002149117 0.001427868 -0.005956154 -0.002099543 0.003927797 0.002931112 0.001473573 -0.007772370 0.001922958 -0.002498805 -0.007380380 -0.000187820 0.003272808 -0.007295278 -0.001782343 -0.003746304 0.004639408 -0.002215222 -0.000338043 -0.006908622 -0.003656646 0.002077875 0.006822672 0.000617512 0.000860074 0.043282147 0.009391199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.647296702933 -843.647327667504 -0.000030964572 -843.647327392304 0.000000275200 -843.647327868595 -0.000000476291 -843.647327920354 -0.000000051759 -843.647327927134 -0.000000006779 -843.647327927837 -0.000000000703 -843.647327927910 -0.000000000074 -843.647327927899 0.000000000012 -843.647327928 9 8.394138711844e+02 -4.754676320375e+03 1.676839684561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 2818572288 MDV= 2440384853 LenX= 2440384853 LenY= 2440329656 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795515 -18.744626 -14.036191 -13.984747 -10.043286 -9.950359 -9.944839 -9.917565 -9.916452 -9.914822 -9.913648 -9.908624 -9.907228 -9.901801 -9.900752 -9.899102 -9.898685 -9.898222 -9.879473 -1.003011 -0.922739 -0.863450 -0.845123 -0.773652 -0.726753 -0.710380 -0.686512 -0.664877 -0.639803 -0.625729 -0.611310 -0.593695 -0.557940 -0.533509 -0.517116 -0.511356 -0.507775 -0.491453 -0.462475 -0.443095 -0.430579 -0.427690 -0.415894 -0.413727 -0.392230 -0.387767 -0.382195 -0.376280 -0.372662 -0.362914 -0.359526 -0.357790 -0.356675 -0.352883 -0.339341 -0.326885 -0.316733 -0.315482 -0.310561 -0.305562 -0.302657 -0.302201 -0.299418 -0.290327 -0.278395 -0.251264 -0.246228 -0.225855 -0.211460 -0.200574 -0.159817 -0.039141 -0.029702 -0.001605 0.043379 0.065061 0.070328 0.079194 0.094702 0.098857 0.103533 0.109540 0.111494 0.114475 0.119032 0.134566 0.138620 0.139206 0.141410 0.144331 0.146668 0.154186 0.157265 0.161533 0.162618 0.164865 0.172523 0.173827 0.180301 0.185013 0.189273 0.194703 0.196227 0.203386 0.210854 0.222356 0.230306 0.231699 0.234976 0.242864 0.247072 0.252856 0.254507 0.260090 0.274718 0.280332 0.286916 0.289802 0.302838 0.307530 0.309945 0.315427 0.319191 0.320641 0.330782 0.343121 0.348672 0.352419 0.359492 0.364821 0.367013 0.377452 0.381922 0.393617 0.396985 0.400345 0.404608 0.410358 0.415765 0.422053 0.425547 0.434236 0.440188 0.448317 0.453320 0.456777 0.462699 0.475125 0.483604 0.489228 0.510804 0.522334 0.529223 0.537897 0.563254 0.574203 0.588285 0.603922 0.628843 0.636399 0.648757 0.675049 0.692427 0.698541 0.709356 0.755955 0.778932 0.796262 0.810850 0.823354 0.841983 0.851784 0.866599 0.874462 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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 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 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-0.000089313 0.000029689 0.000022054 0.000034301 -0.000026178 0.000029186 0.000061349 -0.000051214 0.000013981 0.000013295 -0.000066031 0.000008780 0.000049662 0.000036025 -0.000007463 -0.000014648 -0.000051477 -0.000092390 0.000082361 -0.000116764 0.000003949 -0.000025287 -0.000005092 -0.000031011 0.000019649 0.000000683 0.000012635 -0.000029905 0.000017222 0.000030531 -0.000010246 -0.000005526 -0.000005933 0.000069925 -0.000004686 0.000020259 0.000047274 0.000041548 -0.000008002 -0.000045918 0.000025797 -0.000007739 -0.000002236 0.000004529 -0.000016443 -0.000014922 -0.000001003 0.000009287 0.000005948 0.000004306 -0.000008690 -0.000003049 0.000000091 -0.000003274 -0.000022847 0.000018513 -0.000007576 -0.000006860 0.000017485 -0.000009666 -0.000002151 0.000005418 -0.000003701 -0.000000437 0.000023444 0.000002589 -0.000005222 -0.000016477 -0.000000007 -0.000030378 -0.000001314 0.000008642 0.000001882 -0.000006956 0.000000805 0.000006472 0.000009354 0.000000495 -0.000006163 0.000007509 0.000006798 -0.000018326 -0.000023592 -0.000015960 0.000006851 -0.000007801 0.000008288 -0.000010175 0.000000706 0.000008007 -0.000019991 -0.000009847 -0.000020303 0.000000485 -0.000018553 -0.000012334 -0.000015949 -0.000014577 -0.000003674 0.000004769 -0.000004548 0.000016950 0.000018269 -0.000000879 -0.000001423 0.000013741 -0.000022085 0.000001682 -0.000015964 -0.000001269 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000030369 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15971.inp" -scrdir="/scratch/" chk=000030369-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000172 0.000043 0.078035 0.027071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.106762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.7754430802 234 544 234 71 71 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 41 41 41 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 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358786 0.000000 4.398141 6.355122 0.000000 2.264133 2.372316 6.481567 0.000000 2.427419 4.260230 2.371627 4.681499 0.000000 3.846087 5.241572 2.396658 6.104235 1.570764 0.000000 3.002752 5.021692 1.480497 5.023506 1.549151 2.457388 0.000000 4.773382 6.352857 1.483888 6.994672 2.479954 1.554512 2.355543 0.000000 1.488410 2.764389 3.726557 3.634935 1.526308 2.562981 2.582638 3.676969 0.000000 5.481141 7.420226 1.468821 7.379956 3.748773 3.758420 2.492976 2.489925 4.964913 0.000000 1.413682 1.254744 5.740602 1.385261 3.734174 5.002422 4.323871 6.008733 2.447928 6.766053 0.000000 3.659909 3.005975 7.885542 1.437399 6.087218 7.465022 6.416152 8.375026 4.939576 8.730461 2.515190 0.000000 4.587406 4.131351 8.472149 2.448814 6.955282 8.375513 6.999498 9.100515 5.910790 9.118928 3.601410 1.427480 0.000000 4.462734 3.272116 8.843750 2.490921 6.827320 8.096719 7.406542 9.181799 5.568895 9.816080 3.190391 1.425447 2.489665 0.000000 5.933147 5.157724 9.879063 3.740700 8.326271 9.719609 8.404714 10.478505 7.215698 10.510650 4.834581 2.443639 1.413916 2.850931 0.000000 5.836620 4.501807 10.192582 3.764875 8.220198 9.482353 8.738697 10.545123 6.939617 11.108384 4.536666 2.435421 2.835191 1.417997 2.441434 0.000000 4.545390 4.681349 7.819924 2.868030 6.683767 8.131236 6.396100 8.611916 5.867081 8.256405 3.934186 2.561840 1.518942 3.879899 2.548085 4.354099 0.000000 4.325764 3.038678 8.667418 2.969194 6.451180 7.577342 7.320997 8.836880 5.185595 9.805663 3.170933 2.572797 3.886546 1.514685 4.364660 2.541006 5.133183 0.000000 6.460987 5.311737 10.661093 4.256493 8.885630 10.216386 9.183317 11.135010 7.661444 11.427099 5.215790 2.819882 2.456281 2.466637 1.411978 1.410175 3.849122 3.846778 0.000000 2.632104 4.635484 2.816468 4.728745 1.104360 2.200204 2.170549 3.129283 2.153020 4.206836 3.962797 6.146021 7.077108 6.820609 8.440904 8.232368 6.871436 6.350240 8.952677 0.000000 4.044795 4.942169 3.274132 6.212965 2.230513 1.105898 3.167608 2.205226 2.584261 4.500336 4.969189 7.481126 8.427666 8.015259 9.714034 9.360436 8.286718 7.453228 10.132310 3.011927 0.000000 4.424459 5.813951 3.014006 6.643941 2.211314 1.102565 3.264870 2.210036 3.217383 4.394769 5.574072 8.005149 9.010926 8.523947 10.342800 9.928489 8.857562 7.847642 10.756768 2.332582 1.780974 0.000000 3.079042 4.752453 2.170806 4.921798 2.200547 2.949512 1.123614 2.752526 2.669623 2.765036 4.180496 6.219072 6.684516 7.267396 8.056988 8.533687 6.013851 7.321589 8.886306 3.069946 3.322617 3.946261 0.000000 2.998245 5.234470 2.139630 4.716907 2.225912 3.409119 1.103372 3.331207 3.103441 2.832174 4.315052 6.096324 6.570926 7.178932 7.982953 8.481500 5.863011 7.215939 8.838979 2.411495 4.184329 4.054240 1.799887 0.000000 5.758146 7.349304 2.138874 7.999083 3.372436 2.232777 3.318755 1.104923 4.642518 2.856910 7.017029 9.395231 10.150806 10.165129 11.534524 11.544969 9.663598 9.741988 12.172750 3.800119 2.858589 2.413827 3.813488 4.176626 0.000000 5.097655 6.408153 2.162708 7.236727 3.088802 2.205847 2.793104 1.121416 3.954934 2.710308 6.196536 8.549508 9.198366 9.382372 10.543337 10.696405 8.669931 9.121167 11.226474 3.956463 2.357942 3.045973 2.730773 3.835927 1.797109 0.000000 2.118012 2.682316 4.512480 3.953541 2.195452 2.833607 3.546931 4.225494 1.105816 5.849606 2.688704 5.139446 6.288537 5.490123 7.506090 6.859932 6.487496 4.822272 7.754602 2.527999 2.656574 3.194223 3.727516 4.074263 5.059009 4.555574 0.000000 2.122196 2.731841 3.933227 3.966870 2.193504 2.850400 2.833642 3.728568 1.107072 4.992259 2.716665 5.141357 5.985178 5.814239 7.247438 7.102388 5.876377 5.572157 7.734885 3.091310 2.550241 3.718614 2.478644 3.512364 4.762285 3.679762 1.793079 0.000000 5.562132 7.644966 2.116666 7.254983 4.154902 4.503091 2.751979 3.433230 5.334095 1.104749 6.841840 8.575309 8.850663 9.737767 10.232867 10.995061 7.882170 9.837101 11.224201 4.442629 5.321087 5.094206 3.085883 2.641382 3.822624 3.743919 6.279813 5.458365 0.000000 5.660541 7.370502 2.170712 7.472602 4.139483 4.107643 2.835670 2.820143 5.111950 1.120928 6.819416 8.753183 9.054529 9.871288 10.410928 11.112162 8.142621 9.951683 11.361808 4.814566 4.617178 4.920563 2.643748 3.299289 3.324794 2.573772 6.048624 4.894954 1.800945 0.000000 6.433835 8.367034 2.116608 8.404128 4.483108 4.186933 3.433740 2.755458 5.803035 1.104947 7.749705 9.775475 10.201239 10.825914 11.597752 12.139791 9.350592 10.740365 12.495953 4.851074 4.942652 4.639980 3.790808 3.801943 2.678674 3.019513 6.591706 5.858701 1.785656 1.799788 0.000000 2.295256 3.216899 6.084034 1.022508 4.525065 6.048212 4.649818 6.794654 3.780049 6.893527 2.038871 2.122879 2.727434 3.296190 4.089325 4.482208 2.699501 3.802916 4.805257 4.467539 6.328018 6.579079 4.652072 4.142711 7.773585 7.113965 4.272299 4.218620 6.638886 7.062143 7.918022 0.000000 6.738851 6.087076 10.458752 4.616905 9.077205 10.484671 9.002384 11.132985 8.031122 10.965409 5.725389 3.437156 2.170755 3.947204 1.096275 3.436020 2.743936 5.460801 2.178874 9.224233 10.501800 11.158194 8.596942 8.529082 12.198882 11.153657 8.411464 8.004127 10.622936 10.813822 12.062377 4.827019 0.000000 6.590313 5.085240 10.984129 4.653078 8.907115 10.095600 9.554588 11.249108 7.590952 11.971045 5.278301 3.427751 3.931409 2.168862 3.434957 1.096254 5.450334 2.725247 2.175230 8.884390 9.920501 10.471304 9.384215 9.347586 12.220938 11.416078 7.370035 7.776264 11.902861 11.995572 12.979699 5.411425 4.342063 0.000000 5.599558 5.636023 8.649381 3.951770 7.668333 9.089418 7.263245 9.476124 6.875230 8.953955 4.980905 3.469495 2.170131 4.656526 2.640330 4.855001 1.102776 6.020926 4.047621 7.897570 9.228547 9.858247 6.803168 6.714839 10.532544 9.467050 7.526541 6.798297 8.531208 8.763769 10.049198 3.793228 2.375545 5.930792 0.000000 4.477406 5.098029 7.506856 2.969605 6.490810 8.006379 6.131717 8.438773 5.879431 7.920537 4.134776 2.963587 2.194024 4.294150 3.243284 4.887819 1.109134 5.414043 4.480476 6.536865 8.306749 8.665494 5.911231 5.439198 9.442218 8.615804 6.540373 6.055472 7.433951 7.931933 8.988742 2.433904 3.434627 5.963048 1.777957 0.000000 3.980613 4.175940 7.028770 2.750826 5.977041 7.350660 5.613380 7.758577 5.158913 7.431272 3.477947 2.831160 2.180948 4.200752 3.328556 4.863825 1.105806 5.293306 4.528755 6.312681 7.455801 8.156762 5.104766 5.195518 8.831102 7.728565 5.871120 5.027638 7.139963 7.229158 8.534674 2.639502 3.589845 5.940768 1.787936 1.781775 0.000000 3.816886 3.135244 8.033497 2.746356 5.821913 6.994913 6.737613 8.266020 4.720329 9.214234 2.946685 2.796010 4.168325 2.175712 4.868000 3.362518 5.220512 1.105927 4.555422 5.567818 7.003024 7.174174 6.892453 6.572643 9.121184 8.669538 4.350934 5.305511 9.212541 9.471157 10.111006 3.384112 5.942473 3.641607 6.201913 5.285090 5.367511 0.000000 5.384946 4.051775 9.682245 4.025733 7.429033 8.498969 8.364571 9.813700 6.185614 10.853799 4.266695 3.462868 4.639691 2.166947 4.848458 2.641946 5.994931 1.103207 4.040182 7.265342 8.352826 8.688844 8.400321 8.255746 10.683722 10.122505 5.719704 6.592124 10.886781 11.025683 11.768503 4.807567 5.921666 2.379630 6.808455 6.271952 6.259950 1.791525 0.000000 4.109661 2.372719 8.350840 3.176705 6.084740 7.059347 7.040481 8.356171 4.703305 9.518362 2.914627 3.007349 4.335013 2.169522 4.894636 3.174254 5.481547 1.105070 4.433196 6.125762 6.794435 7.365287 6.963364 7.100075 9.263194 8.556711 4.239426 4.958775 9.667383 9.596411 10.433717 4.118618 5.974288 3.322871 6.379388 5.874833 5.430333 1.773285 1.795364 0.000000 7.552570 6.318930 11.745046 5.352009 9.975569 11.293441 10.266049 12.213942 8.734622 12.489630 6.292316 3.915424 3.447127 3.455564 2.178375 2.176948 4.725125 4.716991 1.095554 10.044971 11.183050 11.833556 9.944898 9.916743 13.255981 12.282705 8.803312 8.778687 12.274556 12.400142 13.563998 5.883107 2.510933 2.506354 4.730757 5.364424 5.446152 5.482628 4.720079 5.295135 0.000000 C15H22N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:17,18,10,19,15,16,6,8,7,9,13,14,5,12,11,4,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,11.3,12.3,14.3,15.3,18.1/rA:41OO1NNCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s1s5;s3;s1s2s4;s4;s12;s12;s13;s14;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s4;s15;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9227060 0.1361397 0.1220109 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10545 LenP2D= 33116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.01D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -843.245128025930 -843.196482792480 0.048645233450 -843.490167726399 -0.293684933919 -843.428259789125 0.061907937275 -843.601556403276 -0.173296614152 -843.646425032571 -0.044868629295 -843.647035743791 -0.000610711220 -843.647266794956 -0.000231051165 -843.647275600012 -0.000008805056 -843.647277529214 -0.000001929202 -843.647318983187 -0.000041453973 -843.647319334810 -0.000000351623 -843.647319216058 0.000000118752 -843.647319408062 -0.000000192004 -843.647319417906 -0.000000009843 -843.647319418458 -0.000000000553 -843.647319418510 -0.000000000052 -843.647319418491 0.000000000020 -843.647319418 18 8.394139598863e+02 -4.754676542124e+03 1.676839819739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 2818572288 MDV= 2440384461 LenX= 2440384461 LenY= 2440329264 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502138. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.17D+02 1.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 8.36D+01 2.43D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.41D-01 4.88D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.41D-05 7.00D-04. 67 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.56D-09 1.32D-05. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 6.95D-13 7.32D-08. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.00D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.873 3.026 187.029 3.715 0.714 117.100 366.714 6.028 332.621 16.725 -8.882 212.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2373.600S Mon May 1 19:35:17 2017 -18.79552 -18.74462 -14.03619 -13.98474 -10.04329 -9.95036 -9.94484 -9.91757 -9.91645 -9.91482 -9.91364 -9.90862 -9.90722 -9.90180 -9.90075 -9.89910 -9.89868 -9.89822 -9.87947 -1.00301 -0.92274 -0.86345 -0.84512 -0.77365 -0.72675 -0.71038 -0.68651 -0.66488 -0.63980 -0.62573 -0.61131 -0.59369 -0.55794 -0.53351 -0.51711 -0.51135 -0.50777 -0.49145 -0.46247 -0.44309 -0.43058 -0.42769 -0.41590 -0.41373 -0.39223 -0.38777 -0.38220 -0.37628 -0.37266 -0.36291 -0.35953 -0.35779 -0.35668 -0.35288 -0.33934 -0.32688 -0.31673 -0.31548 -0.31056 -0.30556 -0.30265 -0.30220 -0.29942 -0.29032 -0.27839 -0.25126 -0.24623 -0.22585 -0.21146 -0.20057 -0.15981 -0.03914 -0.02970 -0.00161 0.04338 0.06506 0.07033 0.07920 0.09471 0.09887 0.10354 0.10954 0.11150 0.11448 0.11903 0.13457 0.13862 0.13920 0.14141 0.14433 0.14667 0.15418 0.15727 0.16154 0.16262 0.16486 0.17252 0.17382 0.18030 0.18500 0.18927 0.19470 0.19623 0.20338 0.21085 0.22236 0.23030 0.23168 0.23498 0.24287 0.24706 0.25285 0.25451 0.26009 0.27472 0.28033 0.28692 0.28981 0.30286 0.30755 0.30997 0.31542 0.31919 0.32064 0.33079 0.34312 0.34867 0.35241 0.35949 0.36482 0.36702 0.37745 0.38192 0.39362 0.39698 0.40035 0.40462 0.41038 0.41583 0.42206 0.42553 0.43425 0.44019 0.44830 0.45332 0.45678 0.46269 0.47514 0.48361 0.48923 0.51081 0.52234 0.52922 0.53786 0.56325 0.57420 0.58828 0.60391 0.62884 0.63639 0.64875 0.67503 0.69240 0.69853 0.70936 0.75595 0.77892 0.79628 0.81086 0.82334 0.84198 0.85179 0.86659 0.87447 0.87776 0.88341 0.91087 0.92812 0.94048 0.94918 0.96194 0.96952 0.97016 0.97264 0.99354 1.01507 1.02201 1.05105 1.06555 1.07144 1.07536 1.09222 1.09737 1.10755 1.12896 1.14354 1.15271 1.15487 1.16486 1.17382 1.18990 1.19867 1.21428 1.21648 1.25887 1.27971 1.32665 1.33253 1.37225 1.44313 1.48783 1.50356 1.51957 1.69097 1.73683 22.30788 22.40394 22.47785 22.54118 22.55688 22.57876 22.59684 22.61613 22.62485 22.64401 22.64823 22.68617 22.69046 22.69602 22.79765 31.50576 31.53077 41.52093 41.54918 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 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.313286 -0.262280 -0.070620 -0.476939 -0.094510 -0.477077 -0.406896 -0.380178 -0.331875 -0.624991 0.253651 0.132357 0.339535 0.363489 -0.419830 -0.410274 -0.833248 -0.828105 -0.232750 0.259547 0.214390 0.233321 0.173667 0.241692 0.228520 0.179681 0.237958 0.223875 0.225818 0.184791 0.224950 0.325630 0.232252 0.232528 0.235611 0.224309 0.245125 0.222878 0.217711 0.284151 0.225421 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 O O N N C C C C C C C C C C C C C C C -0.313286 -0.262280 -0.070620 -0.151309 0.165037 -0.029365 0.008463 0.028023 0.129958 0.010568 0.253651 0.132357 0.339535 0.363489 -0.187578 -0.177745 -0.128203 -0.103364 -0.007329 0.00000 -3.79682402e-01 6.57969823e-01 -3.07288269e-01 2.46873146e+02 3.02625710e+00 1.87029044e+02 3.71460633e+00 7.14105178e-01 1.17099665e+02 -7.3429 -4.5869 -0.0007 -0.0005 0.0006 3.3132 10.4697 25.4692 39.1835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7300 25.3431 39.1537 49.5267 68.7415 87.7044 96.0207 146.6732 154.9536 163.5439 170.4736 192.0967 202.2914 225.6878 237.2711 243.5895 288.6077 309.0544 311.1908 315.5194 333.4954 424.3746 430.7142 465.5180 514.2892 517.3334 537.1665 543.0085 547.1132 595.3428 619.7302 682.7966 695.1280 710.9439 751.8270 778.1457 785.6177 835.3340 848.0759 880.1213 897.5999 900.0617 908.5873 936.2439 968.0093 974.5173 986.9385 994.0870 1010.0516 1023.1431 1040.7458 1045.5673 1054.1305 1064.2308 1098.3967 1100.4760 1111.2128 1135.5001 1156.2039 1157.5950 1166.5369 1177.5738 1191.9836 1224.5645 1231.2268 1236.6921 1255.0243 1261.1921 1278.7625 1280.6349 1286.3900 1311.5153 1342.7964 1351.9260 1367.3401 1373.8597 1400.2101 1401.1610 1431.0658 1435.7489 1453.9662 1459.5961 1464.6586 1469.8845 1470.7898 1473.8735 1475.0767 1479.5700 1482.4151 1487.9182 1493.9795 1495.9127 1604.8905 1605.3330 1672.5917 2816.3369 2835.4513 2852.5117 2962.5628 2980.9517 2991.4571 3009.1424 3018.5814 3025.6798 3030.1758 3040.8804 3052.2560 3062.4429 3063.6066 3075.3632 3079.9819 3087.4889 3089.3948 3121.8455 3132.1394 3156.9296 3533.2002 3.8713 3.2501 2.9091 4.1604 4.4319 4.3633 4.2393 3.0790 3.0354 1.0661 2.1835 1.3537 3.7387 2.8260 1.0693 3.0793 4.0289 2.3000 3.0697 3.5093 2.7013 4.1283 2.0579 3.0140 4.3701 3.0903 4.0756 3.4701 4.1421 1.4032 3.8006 5.2651 6.8347 5.2447 5.0612 1.2217 1.5599 4.8320 3.0919 2.4598 3.4632 1.3114 1.7097 2.9398 1.9128 1.3471 1.6597 2.4604 2.5183 2.3446 1.6753 1.6730 1.5797 2.0417 1.7116 1.5554 1.5396 2.3294 1.8921 2.9739 1.3091 1.1863 1.4202 1.7292 3.3019 1.6085 1.6016 1.6687 1.2235 2.5095 1.2578 1.3674 1.4618 1.4388 2.7183 2.4724 1.2561 1.2484 1.1695 1.9636 1.7895 1.1273 1.0549 1.1229 1.0762 1.1163 1.0912 1.1411 1.1923 1.3180 1.1242 1.6048 6.1833 6.2814 8.7293 1.0709 1.0682 1.0610 1.0419 1.0363 1.0578 1.0625 1.0716 1.0863 1.0878 1.0925 1.0924 1.1046 1.0970 1.1009 1.1013 1.0998 1.0982 1.0856 1.0919 1.0995 1.0755 0.0002 0.0012 0.0026 0.0060 0.0123 0.0198 0.0230 0.0390 0.0429 0.0168 0.0374 0.0294 0.0901 0.0848 0.0355 0.1076 0.1977 0.1294 0.1751 0.2058 0.1770 0.4380 0.2249 0.3848 0.6810 0.4873 0.6929 0.6028 0.7305 0.2930 0.8600 1.4462 1.9458 1.5619 1.6856 0.4359 0.5673 1.9865 1.3102 1.1226 1.6440 0.6259 0.8316 1.5183 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