Gaussian 09 GINC-KIMIK2072 CBGUSER 000154452 EM64L-G09RevD.01 1-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 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,24,21,23,22,19,18,17,20,14,13,10,11,12,16,15,8,9,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9;s7;s10s11;s8;s5s9;s6s12;s12;s14s17;s10;s15s16;s14;s11;s13;s19s21;s22;s23s25;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000154452.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 000154452 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 26 5 5 6 6 15 16 8 9 12 10 14 11 15 13 19 13 22 16 17 23 18 21 20 20 18 27 28 24 29 30 24 31 25 32 26 33 34 26 35 36 1.2533 1.2533 1.2514 1.2514 1.423 1.4271 1.4166 1.4174 1.4252 1.4175 1.4251 1.4343 1.4189 1.4342 1.419 1.4238 1.4216 1.3959 1.3964 1.4216 1.3964 1.396 1.3939 1.3838 1.3887 1.0872 1.0882 1.3938 1.0866 1.09 1.3839 1.0877 1.3934 1.0708 1.3933 1.0869 1.0861 1.3783 1.0859 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 13 9 9 13 7 7 16 10 10 11 8 8 18 5 5 9 6 6 12 12 12 18 14 14 17 10 10 24 15 15 16 14 14 24 11 11 25 13 13 26 19 19 21 22 22 26 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 15 15 4 16 16 9 12 12 10 14 14 11 15 15 13 19 19 13 22 22 16 17 17 11 23 23 18 21 21 9 20 20 12 20 20 18 27 27 17 28 28 24 29 29 16 30 30 24 31 31 25 32 32 26 33 33 21 34 34 26 35 35 25 36 36 122.276 118.8632 118.8609 122.5965 118.7046 118.699 120.5044 119.1804 120.3151 120.4869 119.1972 120.3159 119.568 116.7998 123.6322 119.5745 116.7828 123.6427 119.9354 122.3797 117.6848 120.3795 120.3014 119.3191 119.9307 122.376 117.6932 120.2967 120.3962 119.3071 126.8662 110.5331 122.6008 122.8451 117.0773 120.0776 120.5124 122.474 117.0137 120.5119 120.8535 118.6345 122.6104 121.4642 115.9255 119.8272 120.6976 119.4752 120.0592 121.0716 118.8693 122.9439 126.8705 110.1857 122.9405 121.358 115.7016 119.8355 120.0085 120.156 119.3688 120.3567 120.2745 119.3688 120.195 120.4362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 8 8 19 19 8 8 13 13 9 9 22 22 9 9 13 13 7 7 17 17 7 7 16 16 10 10 11 11 8 8 21 21 8 8 18 18 5 5 9 9 6 6 12 12 12 12 27 27 10 10 29 29 14 14 31 31 11 11 32 32 13 13 33 33 22 22 35 35 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 13 13 13 13 22 22 22 22 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 20 9 20 12 20 12 20 10 14 10 14 11 15 11 15 16 17 16 17 13 19 13 19 18 21 18 21 13 22 13 22 5 20 5 20 11 23 11 23 24 29 24 29 10 23 10 23 25 32 25 32 6 20 6 20 18 27 18 27 26 33 26 33 17 28 17 28 24 31 24 31 16 30 16 30 15 30 15 30 14 28 14 28 21 34 21 34 19 34 19 34 26 35 26 35 25 36 25 36 23 36 23 36 -89.9656 90.0112 90.0092 -90.014 -89.9781 90.0449 90.0069 -89.9701 -0.019 179.9902 -179.991 0.0182 0.0281 -179.9894 179.9998 -0.0177 179.9813 -0.0187 0.0093 -179.9907 0.0001 179.9998 179.9909 -0.0094 -0.009 -179.99 -179.9999 0.0191 -0.0186 179.9861 -179.9998 0.0048 179.9925 0.0182 -0.0258 179.9999 0.0092 -179.9957 -179.9905 0.0046 -0.0098 -179.998 179.9898 0.0017 0.0 -179.9952 179.9956 0.0003 -179.9902 -0.0067 0.0143 179.9979 -179.9763 0.0 0.0236 180.0 0.0096 -179.994 -179.9904 0.006 179.9949 0.0097 -0.01 -179.9951 -0.0002 -179.9952 179.981 -0.014 -0.0094 179.9895 -179.9906 0.0083 -179.9876 -0.0011 -0.0096 179.9769 179.9777 -0.0089 0.0 -179.9866 -0.0001 179.9951 -179.9967 -0.0016 0.0197 -179.9892 -179.9916 -0.0005 -0.0096 179.9993 179.9914 0.0004 -0.0195 179.9934 179.9946 0.0074 0.0052 -179.9885 179.9911 -0.0026 0.0094 -179.9969 179.9965 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 13527 LenP2D= 43871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.45D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01332 0.01387 0.01716 0.01724 0.01763 0.01780 0.01792 0.01810 0.01835 0.01842 0.01861 0.01916 0.01961 0.01976 0.01985 0.01989 0.02000 0.02005 0.02013 0.02026 0.02158 0.02172 0.02196 0.02199 0.02201 0.02207 0.02236 0.02242 0.02247 0.02248 0.02299 0.08387 0.08436 0.13596 0.15831 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16118 0.16165 0.20217 0.22017 0.22125 0.22570 0.22775 0.23576 0.23751 0.24575 0.24678 0.24835 0.24999 0.25000 0.25000 0.25001 0.25009 0.25182 0.25365 0.27597 0.31225 0.31984 0.33451 0.34890 0.35014 0.35084 0.35146 0.35192 0.35265 0.35289 0.35333 0.35405 0.36964 0.37243 0.38876 0.39523 0.39675 0.40334 0.40926 0.41405 0.41617 0.41769 0.42021 0.42500 0.44810 0.44996 0.45176 0.45250 0.45435 0.45725 0.45945 0.46521 0.47428 0.47590 0.48104 0.50204 0.74752 0.77352 0.82017 0.82548 0.82718 RFO step: Lambda=-1.96646352D-05. 1 2 3 0.00197683 0.00000295 0.00000000 0.00000880 0.00000859 0.00000859 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.43518 2.43520 2.43460 2.43460 2.81828 2.81158 2.73855 2.74867 2.73720 2.71591 2.73224 2.80119 2.69331 2.77892 2.68141 2.72484 2.70395 2.67975 2.72873 2.69487 2.72509 2.68519 2.66347 2.62806 2.60267 2.06697 2.07001 2.66637 2.06423 2.06575 2.65268 2.07012 2.64815 2.05007 2.64391 2.06441 2.06861 2.67593 2.06820 2.06878 2.18170 2.04965 2.04967 2.18602 2.04855 2.04855 2.10404 2.05957 2.11958 2.10895 2.09295 2.08128 2.07757 2.01377 2.19184 2.08154 2.07121 2.13044 2.08622 2.14664 2.05033 2.06139 2.10967 2.11213 2.10804 2.09476 2.08038 2.09112 2.09628 2.09578 2.16924 1.94527 2.16868 2.08796 2.06026 2.13497 2.10203 2.08228 2.09887 2.11103 2.06816 2.10399 2.12494 2.10012 2.05812 2.06798 2.09858 2.11662 2.09711 2.07971 2.10636 2.13264 2.12794 2.02261 2.12938 2.09103 2.06278 2.09556 2.08799 2.09964 2.09454 2.08552 2.10313 2.07911 2.09928 2.10480 -1.60353 1.53790 1.60508 -1.53667 -1.56276 1.57899 1.56731 -1.57413 -0.00001 3.14152 -3.14153 0.00000 0.00030 -3.14126 -3.14137 0.00025 3.14142 -0.00009 -0.00010 3.14158 -0.00020 3.14148 3.14145 -0.00005 0.00006 -3.14149 -3.14159 0.00005 -0.00038 3.14114 3.14118 -0.00049 3.14119 -0.00022 -0.00037 3.14141 0.00012 -3.14141 -3.14157 0.00009 0.00000 -3.14156 -3.14150 0.00012 0.00017 -3.14148 -3.14135 0.00018 3.14154 -0.00023 -0.00014 3.14129 -3.14154 -0.00011 -0.00004 3.14139 0.00010 -3.14149 -3.14140 0.00019 3.14144 -0.00007 -0.00009 3.14158 -0.00005 3.14156 3.14150 -0.00008 0.00000 3.14157 -3.14155 0.00002 -3.14140 0.00012 0.00003 3.14155 3.14158 0.00006 0.00015 -3.14138 -0.00003 3.14154 3.14156 -0.00005 0.00005 -3.14158 -3.14157 -0.00001 -0.00005 3.14158 3.14157 0.00001 -0.00001 3.14158 -3.14144 0.00014 -0.00005 -3.14156 3.14146 -0.00005 0.00011 -3.14157 -3.14148 0.00002 -0.00035 -0.00035 -0.00041 -0.00041 0.00010 0.00010 -0.00028 -0.00021 -0.00034 0.00002 0.00008 -0.00010 0.00008 0.00115 0.00046 -0.00007 -0.00002 -0.00053 -0.00061 0.00061 -0.00040 -0.00049 -0.00066 -0.00054 -0.00035 0.00012 0.00003 -0.00013 -0.00038 0.00016 -0.00058 0.00007 -0.00036 -0.00011 0.00003 -0.00044 0.00004 -0.00072 0.00008 0.00004 -0.00065 0.00034 0.00035 -0.00078 0.00039 0.00039 0.00020 -0.00003 -0.00017 -0.00003 -0.00016 0.00019 0.00012 -0.00011 -0.00001 -0.00009 -0.00069 0.00079 0.00005 -0.00014 0.00010 0.00015 0.00016 -0.00031 -0.00023 0.00090 -0.00067 0.00003 0.00019 -0.00022 0.00029 -0.00035 0.00006 -0.00023 0.00017 0.00006 0.00001 -0.00009 0.00008 -0.00001 0.00004 -0.00004 0.00031 0.00003 -0.00034 0.00000 -0.00001 0.00000 -0.00010 0.00005 0.00005 0.00032 -0.00012 -0.00021 0.00036 0.00000 -0.00036 0.00009 0.00004 -0.00014 -0.00008 0.00009 -0.00001 -0.00003 0.00015 -0.00011 0.00032 0.00032 -0.00031 -0.00031 -0.00030 -0.00030 0.00033 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00315 -0.00312 0.00429 0.00432 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00005 0.00006 0.00007 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00007 -0.00010 -0.00008 -0.00012 -0.00009 -0.00005 -0.00008 -0.00004 0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00006 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00006 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 2.43496 2.43497 2.43432 2.43431 2.81766 2.81118 2.73807 2.74815 2.73662 2.71597 2.73252 2.80111 2.69381 2.78097 2.68224 2.72498 2.70382 2.67883 2.72750 2.69585 2.72427 2.68431 2.66228 2.62712 2.60212 2.06724 2.07009 2.66605 2.06345 2.06614 2.65170 2.07027 2.64758 2.04980 2.64399 2.06352 2.06870 2.67462 2.06838 2.06887 2.17967 2.05087 2.05089 2.18354 2.04982 2.04981 2.10457 2.05942 2.11920 2.10872 2.09262 2.08185 2.07779 2.01354 2.19185 2.08152 2.06937 2.13230 2.08620 2.14657 2.05041 2.06194 2.11010 2.11114 2.10757 2.09694 2.07867 2.09124 2.09680 2.09515 2.17014 1.94429 2.16875 2.08758 2.06082 2.13478 2.10201 2.08188 2.09930 2.11099 2.06845 2.10374 2.12603 2.10027 2.05688 2.06815 2.09850 2.11653 2.09662 2.07990 2.10667 2.13369 2.12779 2.02171 2.13071 2.09105 2.06142 2.09570 2.08834 2.09914 2.09411 2.08582 2.10325 2.07877 2.09996 2.10445 -1.60019 1.54121 1.60205 -1.53973 -1.56591 1.57587 1.57159 -1.56981 0.00001 3.14153 -3.14153 -0.00001 0.00034 -3.14122 -3.14131 0.00032 3.14141 -0.00010 -0.00013 3.14154 -0.00024 3.14146 3.14142 -0.00006 0.00009 -3.14148 -3.14157 0.00004 -0.00045 3.14103 3.14110 -0.00060 3.14111 -0.00027 -0.00044 3.14137 0.00013 -3.14136 -3.14158 0.00011 0.00004 -3.14157 -3.14144 0.00013 0.00022 -3.14147 -3.14127 0.00022 3.14150 -0.00026 -0.00021 3.14122 -3.14155 -0.00015 -0.00004 3.14136 0.00013 -3.14145 -3.14138 0.00022 3.14141 -0.00013 -0.00009 3.14156 -0.00007 3.14152 3.14151 -0.00008 0.00001 3.14159 -3.14156 0.00001 -3.14139 0.00016 0.00001 3.14156 -3.14157 0.00007 0.00021 -3.14133 -0.00005 3.14155 3.14154 -0.00005 0.00001 3.14159 -3.14156 0.00001 -0.00004 3.14157 3.14158 0.00000 0.00004 -3.14159 -3.14140 0.00016 -0.00008 -3.14158 3.14145 -0.00005 0.00011 -3.14158 -3.14145 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001152 0.000243 0.009856 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725210e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 26 5 5 6 6 15 16 8 9 12 10 14 11 15 13 19 13 22 16 17 23 18 21 20 20 18 27 28 24 29 30 24 31 25 32 26 33 34 26 35 36 1.2886 1.2887 1.2883 1.2883 1.4914 1.4878 1.4492 1.4545 1.4485 1.4372 1.4458 1.4823 1.4252 1.4705 1.4189 1.4419 1.4309 1.4181 1.444 1.4261 1.4421 1.4209 1.4094 1.3907 1.3773 1.0938 1.0954 1.411 1.0923 1.0931 1.4037 1.0955 1.4013 1.0849 1.3991 1.0924 1.0947 1.416 1.0944 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 13 9 9 13 7 7 16 10 10 11 8 8 18 5 5 9 6 6 12 12 12 18 14 14 17 10 10 24 15 15 16 14 14 24 11 11 25 13 13 26 19 19 21 22 22 26 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 15 15 4 16 16 9 12 12 10 14 14 11 15 15 13 19 19 13 22 22 16 17 17 11 23 23 18 21 21 9 20 20 12 20 20 18 27 27 17 28 28 24 29 29 16 30 30 24 31 31 25 32 32 26 33 33 21 34 34 26 35 35 25 36 36 125.0023 117.4364 117.4375 125.2495 117.3735 117.3733 120.5527 118.0044 121.4429 120.8342 119.9172 119.2486 119.0362 115.3808 125.583 119.2636 118.6713 122.0651 119.5315 122.9932 117.4753 118.1089 120.8751 121.016 120.7818 120.0212 119.1971 119.8126 120.1079 120.0795 124.2883 111.4556 124.2561 119.6312 118.0442 122.3246 120.4376 119.306 120.2564 120.9531 118.4971 120.5498 121.7499 120.3282 117.9219 118.4867 120.2398 121.2734 120.1555 119.1587 120.6858 122.1912 121.9221 115.8868 122.0043 119.807 118.1887 120.0667 119.633 120.3003 120.0082 119.4913 120.5005 119.124 120.28 120.596 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 8 8 19 19 8 8 13 13 9 9 22 22 9 9 13 13 7 7 17 17 7 7 16 16 10 10 11 11 8 8 21 21 8 8 18 18 5 5 9 9 6 6 12 12 12 12 27 27 10 10 29 29 14 14 31 31 11 11 32 32 13 13 33 33 22 22 35 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 13 13 13 13 22 22 22 22 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 20 9 20 12 20 12 20 10 14 10 14 11 15 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 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5.027531 2.830119 4.726789 2.205872 5.291159 3.459469 6.459498 2.822971 5.207094 6.667069 7.143348 5.974117 4.175729 7.404031 1.084852 3.880842 7.196212 2.113791 3.394493 7.480316 8.235078 6.171477 4.613891 8.458884 0.000000 6.944931 6.946516 9.415553 9.416683 6.532240 8.773099 4.959564 4.153221 4.708477 2.724333 3.465751 6.378836 2.185378 5.108468 6.016056 7.341700 7.021152 6.495521 2.580268 7.214080 5.006634 3.890131 1.092438 3.924709 3.409108 2.143568 8.114031 7.280849 1.882099 8.170031 6.016126 4.972644 0.000000 9.394523 9.396144 9.112258 9.115307 8.813366 8.606356 5.395289 3.946189 6.270692 3.455636 5.969634 6.198751 4.698554 3.442857 7.644204 7.594193 5.872506 4.650223 2.171761 8.239248 2.172398 7.154000 4.978353 1.094663 7.323948 6.351519 6.791983 4.788253 2.463777 9.332313 2.515076 8.133203 4.345855 0.000000 4.620130 4.620470 9.515330 9.514506 4.551584 8.868257 5.979529 6.255165 4.720378 5.408886 3.461787 7.246274 3.938577 7.673785 5.135822 7.432418 8.493463 8.668841 6.262543 6.530025 8.269788 2.161389 3.423989 7.653781 1.094444 2.185442 9.429789 9.712812 6.028546 7.025729 9.365240 2.413877 4.316763 8.376467 0.000000 6.552075 6.553311 10.464003 10.464159 6.340592 9.809081 6.267991 5.944118 5.448702 4.676502 3.966608 7.703414 3.459775 7.163193 6.398934 8.321348 8.664083 8.432944 4.965659 7.780905 7.323152 3.434879 2.168078 6.353268 2.186715 1.094752 9.719849 9.345144 4.349024 8.531467 8.376219 4.292565 2.467204 6.812767 2.528733 0.000000 0.2626724 0.2097374 0.1213036 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= 272 272 272 273 274 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 82386 LenC2= 13441 LenP2D= 43428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.16D-05 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= 271 272 272 272 273 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1176.29816316938 -1175.46469496284 0.833468206540 -1173.45889634085 2.005798621991 -1176.54304170527 -3.084145364413 -1176.85261505606 -0.309573350794 -1176.86791283404 -0.015297777979 -1176.88439965728 -0.016486823240 -1176.88502655114 -0.000626893866 -1176.88521793110 -0.000191379958 -1176.88529121139 -0.000073280291 -1176.88536896937 -0.000077757976 -1176.88542232369 -0.000053354319 -1176.88544887883 -0.000026555147 -1176.88545783771 -0.000008958878 -1176.88543621841 0.000021619304 -1176.88536791209 0.000068306321 -1176.88526497296 0.000102939121 -1176.88527695885 -0.000011985881 -1176.88525959367 0.000017365176 -1176.88527718386 -0.000017590192 -1176.88527895647 -0.000001772610 -1176.88527899831 -0.000000041840 -1176.88527899955 -0.000000001237 -1176.88527899992 -0.000000000375 -1176.88527900001 -0.000000000090 -1176.88527899999 0.000000000025 -1176.88527900 26 1.173352415056e+03 -7.126980891679e+03 2.585408721988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. -2.22767956e+00 -1.72307285e+00 3.38689796e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000841977 0.016233879 -0.047608435 0.000850270 0.016255546 0.047586980 0.016698002 -0.002771888 0.049649548 0.016659827 -0.002717872 -0.049640330 -0.013328989 0.006169464 0.000016491 0.000057196 -0.005955422 -0.000012653 0.008508658 0.005282030 -0.000028149 -0.000580004 -0.000884514 0.000026176 0.010319824 0.017740238 0.000027762 -0.008272557 -0.023627179 0.000003411 -0.013701093 0.015931468 -0.000015991 0.004246635 0.002461846 0.000013033 -0.014972303 0.014337722 -0.000010083 -0.012521354 -0.001957942 -0.000024569 0.011764494 -0.030638610 -0.000006943 -0.025372600 0.023124314 0.000003975 0.000268192 -0.044604736 -0.000001488 0.039109066 0.006799809 0.000010426 -0.011045685 0.011128867 -0.000019257 0.012535684 0.002122254 -0.000009610 -0.004391193 -0.016520021 -0.000001105 -0.008767208 0.008006353 0.000023888 -0.006684134 -0.007829959 0.000017090 -0.006522865 -0.004518980 0.000014480 0.011911403 0.012860911 -0.000022903 -0.017201370 -0.017842548 0.000006766 0.005890810 0.003670733 0.000001754 -0.001498443 -0.005243130 0.000001564 -0.004519155 0.005405872 0.000000459 0.000484584 0.003731222 0.000004790 0.005418839 -0.003795231 0.000000297 0.014548202 0.002659846 0.000000260 0.000199809 -0.007166339 -0.000006588 -0.004459583 -0.003743775 -0.000002176 0.000255517 0.006129264 0.000004112 -0.006730453 -0.000233491 -0.000002983 0.049649548 0.014057474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.91300514113 -1176.91370168033 -0.000696539198 -1176.91368545822 0.000016222105 -1176.91370802382 -0.000022565593 -1176.91371318516 -0.000005161345 -1176.91371435585 -0.000001170693 -1176.91371498106 -0.000000625212 -1176.91366894189 0.000046039176 -1176.91371953351 -0.000050591617 -1176.91372276288 -0.000003229379 -1176.91372277619 -0.000000013305 -1176.91372278109 -0.000000004900 -1176.91372278124 -0.000000000149 -1176.91372278131 -0.000000000068 -1176.91372278131 0.000000000000 -1176.91372278 15 1.171492589925e+03 -7.049111611602e+03 2.547752380385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257182 IEndB= 257182 NGot= 402653184 MDV= 402491323 LenX= 402491323 LenY= 402412482 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. (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 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 -18.828484 -18.828480 -18.826850 -18.826844 -14.233957 -14.231960 -9.995483 -9.991978 -9.973112 -9.965291 -9.963194 -9.961082 -9.952727 -9.949654 -9.948027 -9.947419 -9.946510 -9.938177 -9.937749 -9.933811 -9.933027 -9.932743 -9.929580 -9.927922 -9.927500 -9.927020 -1.136085 -1.133386 -0.980194 -0.978421 -0.858226 -0.825258 -0.811387 -0.784905 -0.772010 -0.755737 -0.722433 -0.709866 -0.704407 -0.686237 -0.670305 -0.648821 -0.612448 -0.600967 -0.588794 -0.570918 -0.552338 -0.533933 -0.521498 -0.517201 -0.516089 -0.500220 -0.483905 -0.479131 -0.467686 -0.464917 -0.463427 -0.459424 -0.450653 -0.433889 -0.430960 -0.419470 -0.413932 -0.406548 -0.399248 -0.398240 -0.391212 -0.387233 -0.367043 -0.361948 -0.359665 -0.348688 -0.339983 -0.319018 -0.317762 -0.313952 -0.307503 -0.296691 -0.294489 -0.292124 -0.276407 -0.270088 -0.267207 -0.259385 -0.254170 -0.250627 -0.230205 -0.214283 -0.155329 -0.149775 -0.118104 -0.099058 -0.079548 -0.070546 -0.032576 -0.027025 0.002591 0.023448 0.052452 0.056800 0.068903 0.080007 0.083399 0.085851 0.095403 0.103549 0.110679 0.114405 0.118833 0.119803 0.141415 0.146633 0.147562 0.154029 0.163820 0.169745 0.180979 0.185732 0.194404 0.196852 0.201923 0.205471 0.207631 0.211018 0.216448 0.222373 0.229184 0.230231 0.236766 0.248587 0.252953 0.253959 0.255715 0.259871 0.280224 0.282165 0.289309 0.290916 0.294834 0.297884 0.305547 0.307106 0.314862 0.319231 0.322323 0.330335 0.331103 0.334869 0.341147 0.345120 0.349182 0.352798 0.360865 0.364000 0.364937 0.368669 0.371832 0.373611 0.383365 0.388459 0.391234 0.399551 0.408819 0.419833 0.421106 0.429998 0.433888 0.440707 0.453931 0.461796 0.464688 0.474164 0.476644 0.478484 0.491411 0.514899 0.516716 0.533209 0.533315 0.539126 0.554532 0.561222 0.562607 0.568853 0.571010 0.576297 0.579009 0.583857 0.592391 0.595539 0.615622 0.632258 0.639281 0.646391 0.651588 0.659651 0.668652 0.669184 0.673167 0.686247 0.696535 0.711819 0.714010 0.723259 0.728034 0.734408 0.746622 0.757145 0.778539 0.790756 0.799703 0.809532 0.837346 0.851537 0.880647 0.899416 0.906408 0.923540 0.928358 0.950079 0.967924 0.971392 0.978796 0.984359 0.988579 0.996565 1.013596 1.042307 1.083068 1.094545 1.114297 1.122650 1.135435 1.158869 1.177223 1.191593 1.202569 1.219971 1.223355 1.252917 1.255063 1.264866 1.277227 1.331459 1.378509 1.397178 1.416415 1.449524 1.474557 1.528550 1.646297 1.667096 1.667456 1.708689 22.197646 22.431336 22.452113 22.491867 22.524446 22.560428 22.571934 22.601404 22.615780 22.621004 22.653291 22.678752 22.682332 22.726254 22.735484 22.739282 22.758136 22.770958 22.785047 22.799127 31.299587 31.326537 41.468798 41.488816 41.489435 41.503347 29.116211 29.116533 29.116353 29.116722 22.046567 22.046876 15.952751 15.951716 15.953932 15.952652 15.952819 15.952383 15.953828 15.951958 15.952871 15.952865 15.952948 15.952769 15.953857 15.954391 15.953958 15.953726 15.954643 15.953376 15.953130 15.954924 2.500454 2.504889 2.837560 2.837354 1.542232 1.556030 1.542012 1.725434 1.644834 1.629698 1.677080 1.702786 1.675938 1.734193 1.992128 1.830146 1.510615 1.465807 1.593736 1.922618 1.824101 1.646645 1.472630 2.146117 1.812233 1.556900 1.788537 1.676640 2.541882 2.591299 1.418671 1.551689 1.345555 1.439082 1.463995 1.617270 1.411224 0.970514 1.345883 1.477456 1.444361 1.467050 1.042367 1.427528 0.982054 1.419822 1.479601 1.143250 1.580162 1.576432 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13281 0.85873 0.99768 0.92532 1.01928 1.27501 0.97676 0.35300 0.39141 0.22436 1.13281 0.85873 0.99767 0.92534 1.01933 1.27459 0.97713 0.35307 0.39118 0.22459 1.13281 0.85873 0.99796 0.92553 1.26883 1.02516 0.97605 0.39351 0.35779 0.22662 1.13281 0.85873 0.99797 0.92551 1.26848 1.02546 0.97609 0.39328 0.35797 0.22664 1.15968 0.83045 0.89026 0.69139 0.95919 1.00636 0.93748 0.34039 0.18296 0.06758 1.15967 0.83050 0.89001 0.67980 1.00332 0.96543 0.93808 0.18444 0.31900 0.06269 1.17431 0.81367 0.74456 0.52195 0.91148 0.91148 0.78409 -0.10798 0.03034 0.22661 1.17429 0.81365 0.74462 0.51915 0.91925 0.91322 0.78586 0.06596 -0.03640 0.21704 1.17433 0.81371 0.74722 0.52129 0.91313 0.90380 0.78376 -0.08942 -0.14966 0.21369 1.17432 0.81372 0.75067 0.46615 0.91957 0.91922 0.77218 -0.16647 -0.10161 0.21505 1.17431 0.81375 0.74536 0.49864 0.88905 0.92650 0.79186 -0.20838 -0.15601 0.21575 1.17431 0.81376 0.75161 0.48887 0.91018 0.92401 0.78571 -0.27135 -0.08252 0.21117 1.17433 0.81372 0.74927 0.48675 0.92547 0.90865 0.77194 -0.15358 -0.10634 0.21672 1.17434 0.81379 0.75505 0.44205 0.92540 0.91830 0.76944 -0.11328 -0.36173 0.20616 1.17431 0.81375 0.75733 0.38291 0.93890 0.77066 0.87323 -0.07364 -0.12296 0.20748 1.17430 0.81374 0.76075 0.36023 0.77573 0.95142 0.86634 -0.13866 -0.03690 0.20316 1.17433 0.81397 0.74755 0.58210 0.95771 0.90486 0.76788 0.18486 0.06381 0.23540 1.17438 0.81393 0.75250 0.58391 0.91764 0.95380 0.74250 0.10305 0.19584 0.23766 1.17435 0.81397 0.75052 0.56356 0.94648 0.91901 0.75531 0.19033 0.03166 0.24062 1.17429 0.81397 0.74842 0.59777 0.92416 0.93879 0.78413 0.13645 0.17250 0.22869 1.17437 0.81397 0.75226 0.57690 0.92611 0.93656 0.75221 0.13898 0.14845 0.24369 1.17434 0.81394 0.75254 0.56166 0.94168 0.93258 0.75147 0.12990 0.07087 0.23984 1.17434 0.81396 0.75003 0.56654 0.92246 0.94317 0.76070 0.07373 0.13584 0.24325 1.17439 0.81406 0.75324 0.54841 0.93288 0.93296 0.74604 0.05792 0.07708 0.23800 1.17440 0.81407 0.75512 0.54553 0.91938 0.94277 0.74655 0.01858 0.13764 0.23670 1.17441 0.81406 0.75458 0.55585 0.94554 0.91999 0.74139 0.14154 -0.00272 0.23532 0.51413 0.22418 0.51448 0.23672 0.51947 0.24480 0.50711 0.21381 0.51517 0.23466 0.52248 0.21434 0.52017 0.24561 0.51536 0.24581 0.51488 0.24276 0.51528 0.24380 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.154358 -0.154440 -0.162999 -0.162946 -0.065734 -0.032922 -0.010505 -0.116639 0.168161 0.237194 0.309152 0.294255 0.213074 0.470477 0.278021 0.269895 -0.432454 -0.475208 -0.385804 -0.519174 -0.463496 -0.368823 -0.384026 -0.274972 -0.290755 -0.279967 0.261688 0.248803 0.235725 0.279084 0.250171 0.263187 0.234226 0.238835 0.242356 0.240916 0.00000 -2.20968869e+00 -1.67823003e+00 3.51530744e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6165 -4.2656 0.0009 7.0527 -144.7483 -137.4553 -160.6928 0.1274 -0.0016 0.0173 2.8839 10.1768 -13.0607 0.1274 -0.0016 0.0173 -199.2243 -134.7636 0.0296 -21.0382 19.7334 0.0090 -3.8340 -5.4046 0.0196 0.0169 -6084.9796 -4597.5998 -338.1592 80.8380 0.0386 -59.8952 0.2538 -0.0841 0.2020 -1510.3415 -1186.7903 -966.2498 0.3067 -0.0921 5.5320 0 -1176.9137228 6.737E-9 2.638E-4 2.1440744,7.5662084,-9.7102827,0.0947524,-0.001215,0.0128972 C01 [X(C20H10N2O4)] -2.2096887 -1.67823 0.0003515 @ -0.000311004 0.000151122 0.000488776 -0.000304328 0.000154579 -0.000485504 0.000293350 0.000205383 -0.000579620 0.000296871 0.000232394 0.000583426 0.001090321 -0.000141036 -0.000007424 -0.000574884 -0.000859614 -0.000002968 -0.000015652 -0.000126699 -0.000001566 0.000089554 -0.000063029 0.000001933 -0.000002241 -0.000233007 -0.000004012 0.000267577 0.000015819 0.000001325 -0.000025357 0.000071025 -0.000001053 0.000044993 -0.000069630 0.000013184 0.000183903 0.000179531 -0.000002948 0.000019562 -0.000257596 -0.000001616 0.000188441 -0.000378569 0.000002247 -0.000430351 0.000477681 0.000002686 -0.000397353 0.000280661 -0.000001702 -0.000264537 0.000273977 -0.000001075 0.000113930 -0.000578127 -0.000003735 -0.000604084 -0.000366716 -0.000013102 -0.000149479 0.000272352 -0.000000265 -0.000359819 -0.000175669 0.000004005 -0.000282835 0.000483563 0.000003248 0.000294706 0.000160953 0.000003019 -0.000024709 -0.000372286 -0.000003553 0.000207836 0.000298661 0.000001357 0.000129934 0.000047740 0.000002365 0.000038946 -0.000024570 0.000000565 0.000346270 -0.000228612 0.000000457 0.000108283 0.000111894 -0.000000831 0.000011818 -0.000065013 -0.000000025 -0.000092342 -0.000058921 0.000003880 0.000162975 0.000452954 -0.000000914 0.000029641 -0.000080252 -0.000000338 -0.000063016 0.000066522 0.000000566 -0.000016918 0.000142536 -0.000000791 332.22499999999974 AuxInfo=1/0/N:26,25,24,21,23,22,19,18,17,20,14,13,10,11,12,16,15,8,9,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9;s7;s10s11;s8;s5s9;s6s12;s12;s14s17;s10;s15s16;s14;s11;s13;s19s21;s22;s23s25;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000154452 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,25,24,21,23,22,19,18,17,20,14,13,10,11,12,16,15,8,9,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9;s7;s10s11;s8;s5s9;s6s12;s12;s14s17;s10;s15s16;s14;s11;s13;s19s21;s22;s23s25;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12434.inp" -scrdir="/scratch/" chk=000154452-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 000154452 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001077 0.000265 0.010072 0.002974 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.898425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.9528913245 280 664 280 88 88 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 36 36 36 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,24,21,23,22,19,18,17,20,14,13,10,11,12,16,15,8,9,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9;s7;s10s11;s8;s5s9;s6s12;s12;s14s17;s10;s15s16;s14;s11;s13;s19s21;s22;s23s25;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286111 0.000000 6.253076 5.819104 0.000000 5.816578 6.249427 2.288119 0.000000 1.288642 1.288650 5.492185 5.489399 0.000000 5.451018 5.450404 1.288336 1.288334 4.859393 0.000000 4.581600 4.582253 4.538680 4.540010 3.850896 3.827912 0.000000 5.768169 5.769218 5.632904 5.635048 5.092513 4.995944 1.449176 0.000000 3.335217 3.335862 5.085700 5.085621 2.578836 4.362915 1.454534 2.521662 0.000000 5.996585 5.997966 6.939858 6.941570 5.393975 6.299959 2.510119 1.437196 2.925263 0.000000 3.709116 3.710081 6.537973 6.538003 3.128068 5.844719 2.530993 2.911056 1.482326 2.532185 0.000000 5.024166 5.024374 3.246722 3.248693 4.303711 2.512127 1.448462 2.483818 2.532146 3.811602 3.872005 0.000000 5.099456 5.100798 7.320561 7.321386 4.565339 6.649047 2.899079 2.508838 2.526557 1.470544 1.441922 4.346912 0.000000 7.022100 7.023106 5.713469 5.716660 6.348067 5.173680 2.506110 1.445838 3.839927 2.487279 4.356880 2.850512 3.829834 0.000000 2.378195 2.378215 4.475898 4.474344 1.491370 3.760789 2.433956 3.779058 1.425241 4.346033 2.585972 2.821502 3.867909 4.938893 0.000000 4.386359 4.386028 2.374047 2.374041 3.697196 1.487824 2.458543 3.771709 2.875353 4.967931 4.356951 1.418063 5.193757 4.268550 2.406325 0.000000 6.435581 6.435873 3.430549 3.434293 5.746009 2.898253 2.515904 2.870195 3.852783 4.306791 5.046304 1.443984 5.211689 2.453460 4.265452 2.491228 0.000000 7.280052 7.280717 4.737958 4.741863 6.595103 4.275489 2.885554 2.498624 4.340045 3.805794 5.229583 2.448876 5.007462 1.442056 5.108815 3.744869 1.377275 0.000000 7.368174 7.369743 8.046456 8.048647 6.799165 7.451376 3.792179 2.456784 4.343735 1.418943 3.838208 4.939632 2.528121 2.824469 5.762851 6.210728 5.115787 4.266517 0.000000 3.113458 3.112888 3.211453 3.209320 2.397597 2.468462 2.845982 4.294471 2.505860 5.205634 3.887503 2.460489 5.030624 5.143426 1.409448 1.390708 3.776850 4.908973 6.575109 0.000000 8.216811 8.218072 7.047495 7.050882 7.572762 6.556497 3.805150 2.484082 5.005666 2.860945 5.212844 4.271378 4.331455 1.420939 6.223902 5.689436 3.742475 2.480441 2.438442 6.537162 0.000000 3.291518 3.292018 7.428644 7.428027 2.914031 6.755370 3.862102 4.340600 2.560200 3.816338 1.430869 5.089548 2.455669 5.786158 3.091084 5.299428 6.363623 6.640892 4.983771 4.500484 6.595721 0.000000 5.885541 5.886988 8.717048 8.717767 5.474376 8.057118 4.325145 3.811179 3.827667 2.508903 2.473655 5.772899 1.426066 4.996067 5.057100 6.590838 6.601263 6.283363 2.937502 6.319814 5.199538 2.797842 0.000000 8.363556 8.365070 8.099638 8.102538 7.762511 7.567141 4.300670 2.851621 5.204541 2.472113 5.004269 5.130730 3.826108 2.448171 6.564459 6.516675 4.901254 3.765049 1.410984 7.144626 1.403737 6.259489 4.348471 0.000000 4.429859 4.430580 8.792787 8.792322 4.210949 8.130494 5.009855 5.188335 3.848233 4.314457 2.479433 6.335576 2.844213 6.596524 4.492064 6.662264 7.524018 7.627386 5.192015 5.901331 7.175347 1.401339 2.427167 6.574914 0.000000 5.631197 5.632408 9.377164 9.377296 5.352040 8.714867 5.203748 4.979547 4.354008 3.805170 2.871865 6.630944 2.471029 6.266958 5.323397 7.227080 7.632429 7.478082 4.336334 6.697176 6.574393 2.440036 1.399097 5.747226 1.416044 0.000000 6.977839 6.977860 2.902475 2.907017 6.316797 2.520264 3.498537 3.963916 4.726395 5.400582 6.016845 2.197189 6.278012 3.447948 4.889990 2.722649 1.093792 2.147413 6.182080 4.110881 4.626027 7.278435 7.677755 5.872547 8.494413 8.675831 0.000000 8.341809 8.342479 5.263817 5.268243 7.668593 4.918400 3.980775 3.480957 5.435302 4.672573 6.292651 3.448774 5.970289 2.187865 6.178856 4.639732 2.151850 1.095401 4.882725 5.886186 2.690136 7.711994 7.179847 4.089440 8.658556 8.429192 2.485182 0.000000 7.811283 7.812996 9.039059 9.041003 7.299242 8.437443 4.688105 3.454392 5.002525 2.184475 4.201523 5.928946 2.767883 3.916334 6.424188 7.141043 6.190785 5.358290 1.092341 7.373301 3.412805 5.113998 2.604987 2.151173 5.021086 3.930843 7.263549 5.950508 0.000000 3.090392 3.089341 3.283877 3.280162 2.544463 2.684552 3.939004 5.387607 3.483466 6.272723 4.760715 3.453570 6.000782 6.209640 2.175638 2.169661 4.659886 5.878689 7.653595 1.093146 7.612162 5.144150 7.229029 8.237708 6.532522 7.469509 4.809090 6.805025 8.428181 0.000000 9.157468 9.158684 7.379740 7.383596 8.510398 6.962482 4.679853 3.472002 5.971943 3.956379 6.279758 4.892531 5.426863 2.176218 7.113668 6.289803 4.066558 2.693231 3.436088 7.277898 1.095459 7.674463 6.271494 2.177157 8.270801 7.654010 4.762379 2.437146 4.318726 8.324408 0.000000 2.450603 2.450001 7.237501 7.236332 2.150907 6.583435 4.268534 5.027531 2.830119 4.726789 2.205873 5.291159 3.459469 6.459498 2.822971 5.207094 6.667069 7.143348 5.974117 4.175728 7.404031 1.084852 3.880843 7.196212 2.113792 3.394494 7.480315 8.235078 6.171477 4.613891 8.458884 0.000000 6.944931 6.946517 9.415553 9.416683 6.532241 8.773099 4.959564 4.153221 4.708478 2.724333 3.465751 6.378836 2.185378 5.108468 6.016056 7.341700 7.021152 6.495520 2.580268 7.214080 5.006634 3.890132 1.092439 3.924709 3.409108 2.143568 8.114031 7.280849 1.882098 8.170031 6.016127 4.972645 0.000000 9.394523 9.396145 9.112257 9.115307 8.813367 8.606356 5.395289 3.946189 6.270692 3.455637 5.969633 6.198751 4.698554 3.442856 7.644203 7.594193 5.872506 4.650222 2.171762 8.239248 2.172397 7.154001 4.978354 1.094663 7.323949 6.351519 6.791983 4.788252 2.463779 9.332314 2.515076 8.133204 4.345855 0.000000 4.620130 4.620470 9.515329 9.514506 4.551584 8.868257 5.979528 6.255164 4.720378 5.408886 3.461787 7.246273 3.938576 7.673785 5.135822 7.432418 8.493463 8.668840 6.262542 6.530025 8.269787 2.161388 3.423988 7.653781 1.094444 2.185442 9.429788 9.712811 6.028545 7.025729 9.365240 2.413877 4.316763 8.376468 0.000000 6.552075 6.553311 10.464003 10.464159 6.340593 9.809082 6.267991 5.944118 5.448703 4.676502 3.966608 7.703414 3.459775 7.163193 6.398934 8.321348 8.664084 8.432944 4.965660 7.780906 7.323152 3.434880 2.168079 6.353268 2.186716 1.094752 9.719849 9.345144 4.349023 8.531467 8.376219 4.292566 2.467205 6.812768 2.528733 0.000000 C20H10N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:26,25,24,21,23,22,19,18,17,20,14,13,10,11,12,16,15,8,9,7,6,5,3,4,1,2/E:(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1,26.1/rA:36O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9;s7;s10s11;s8;s5s9;s6s12;s12;s14s17;s10;s15s16;s14;s11;s13;s19s21;s22;s23s25;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2626724 0.2097374 0.1213036 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= 15576 NPrTT= 82386 LenC2= 13441 LenP2D= 43428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.16D-05 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= 271 272 272 272 273 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1176.30905042270 -1175.40534819508 0.903702227619 -1174.28325720531 1.122090989769 -1175.34122170539 -1.057964500080 -1174.64067712564 0.700544579748 -1176.81785820945 -2.177181083802 -1176.87679142791 -0.058933218466 -1176.90559165789 -0.028800229972 -1176.91130783328 -0.005716175400 -1176.91226883780 -0.000961004512 -1176.91346712907 -0.001198291275 -1176.91362383677 -0.000156707700 -1176.91364016197 -0.000016325195 -1176.91365567941 -0.000015517439 -1176.91366133823 -0.000005658829 -1176.91366295773 -0.000001619500 -1176.91369316840 -0.000030210665 -1176.91369306457 0.000000103830 -1176.91369343306 -0.000000368491 -1176.91369354198 -0.000000108921 -1176.91369356356 -0.000000021581 -1176.91369359941 -0.000000035846 -1176.91369360023 -0.000000000817 -1176.91369360017 0.000000000056 -1176.91369360032 -0.000000000148 -1176.91369360026 0.000000000058 -1176.91369360 26 1.171492801034e+03 -7.049112005067e+03 2.547752619109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189548. IVT= 258198 IEndB= 258198 NGot= 2818572288 MDV= 2044476621 LenX= 2044476621 LenY= 2044397780 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= 39340 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942234. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.25D+03 2.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.08D+03 7.17D+00. 108 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.48D+00 2.48D-01. 108 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.30D-03 4.25D-03. 103 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 5.27D-07 6.73D-05. 32 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.37D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.36D-14 2.64D-08. 2 vectors produced by pass 7 Test12= 1.69D-14 1.00D-09 XBig12= 2.17D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 572 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.982 -0.098 339.617 -0.009 -0.017 120.603 775.683 -48.635 784.519 -0.066 -0.138 340.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3751.100S Fri Sep 1 04:29:44 2017 -18.82848 -18.82848 -18.82685 -18.82684 -14.23396 -14.23196 -9.99548 -9.99198 -9.97311 -9.96529 -9.96319 -9.96108 -9.95272 -9.94965 -9.94802 -9.94742 -9.94651 -9.93817 -9.93774 -9.93381 -9.93302 -9.93274 -9.92958 -9.92792 -9.92750 -9.92702 -1.13608 -1.13339 -0.98019 -0.97842 -0.85822 -0.82526 -0.81139 -0.78490 -0.77201 -0.75573 -0.72243 -0.70986 -0.70441 -0.68624 -0.67030 -0.64882 -0.61245 -0.60096 -0.58879 -0.57092 -0.55234 -0.53393 -0.52150 -0.51720 -0.51609 -0.50022 -0.48390 -0.47913 -0.46768 -0.46492 -0.46343 -0.45942 -0.45065 -0.43389 -0.43096 -0.41947 -0.41393 -0.40654 -0.39925 -0.39824 -0.39121 -0.38723 -0.36704 -0.36195 -0.35966 -0.34869 -0.33998 -0.31902 -0.31776 -0.31395 -0.30750 -0.29669 -0.29449 -0.29212 -0.27641 -0.27009 -0.26721 -0.25938 -0.25417 -0.25063 -0.23020 -0.21428 -0.15533 -0.14977 -0.11810 -0.09906 -0.07954 -0.07054 -0.03257 -0.02702 0.00259 0.02345 0.05245 0.05680 0.06891 0.08001 0.08341 0.08586 0.09541 0.10355 0.11068 0.11441 0.11883 0.11981 0.14142 0.14663 0.14757 0.15404 0.16384 0.16975 0.18099 0.18574 0.19442 0.19687 0.20193 0.20547 0.20764 0.21103 0.21645 0.22238 0.22922 0.23024 0.23678 0.24860 0.25296 0.25398 0.25574 0.25987 0.28023 0.28218 0.28931 0.29092 0.29484 0.29790 0.30555 0.30711 0.31487 0.31924 0.32233 0.33034 0.33111 0.33487 0.34116 0.34513 0.34919 0.35280 0.36087 0.36401 0.36495 0.36868 0.37184 0.37362 0.38339 0.38847 0.39126 0.39956 0.40882 0.41984 0.42111 0.43001 0.43389 0.44071 0.45393 0.46180 0.46469 0.47417 0.47664 0.47848 0.49141 0.51490 0.51672 0.53321 0.53331 0.53913 0.55453 0.56122 0.56261 0.56885 0.57101 0.57630 0.57901 0.58385 0.59240 0.59554 0.61562 0.63226 0.63929 0.64639 0.65159 0.65965 0.66866 0.66918 0.67317 0.68625 0.69654 0.71182 0.71401 0.72326 0.72803 0.73441 0.74662 0.75715 0.77854 0.79076 0.79970 0.80953 0.83732 0.85154 0.88063 0.89941 0.90641 0.92354 0.92836 0.95008 0.96793 0.97141 0.97880 0.98436 0.98858 0.99657 1.01359 1.04231 1.08309 1.09456 1.11431 1.12267 1.13543 1.15888 1.17722 1.19159 1.20257 1.21997 1.22336 1.25292 1.25506 1.26486 1.27723 1.33146 1.37851 1.39718 1.41642 1.44953 1.47456 1.52855 1.64630 1.66710 1.66746 1.70869 22.19765 22.43134 22.45212 22.49187 22.52445 22.56043 22.57194 22.60141 22.61578 22.62101 22.65329 22.67876 22.68233 22.72626 22.73549 22.73929 22.75814 22.77096 22.78505 22.79913 31.29959 31.32654 41.46880 41.48882 41.48944 41.50335 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 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.154363 -0.154444 -0.162997 -0.162944 -0.065727 -0.032920 -0.010514 -0.116506 0.167924 0.237080 0.309366 0.294272 0.213137 0.470461 0.278029 0.269880 -0.432415 -0.475204 -0.385803 -0.519168 -0.463483 -0.368837 -0.384057 -0.274970 -0.290757 -0.279978 0.261670 0.248799 0.235719 0.279078 0.250170 0.263176 0.234228 0.238832 0.242354 0.240916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.154363 -0.154444 -0.162997 -0.162944 -0.065727 -0.032920 -0.010514 -0.116506 0.167924 0.237080 0.309366 0.294272 0.213137 0.470461 0.278029 0.269880 -0.170745 -0.226405 -0.150084 -0.240090 -0.213313 -0.105662 -0.149830 -0.036138 -0.048403 -0.039063 0.00000 -2.18491283e+00 1.71035485e+00 -3.53535247e-04 3.52982483e+02 -9.76548157e-02 3.39617137e+02 -9.33248598e-03 -1.73241196e-02 1.20602624e+02 -73.9219 -53.2751 -7.5234 -0.0010 -0.0008 -0.0006 8.4908 8.9159 42.8642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.9193 -53.2543 42.8210 46.7234 69.9716 90.5134 124.7324 138.2233 149.4575 178.5185 222.7373 233.2076 273.4478 273.5542 278.0084 299.8831 362.3682 362.8317 396.1539 403.0404 422.1321 424.4271 478.3475 503.7650 516.9779 526.7086 552.3146 554.1827 602.5537 615.7882 625.9938 631.4300 633.6667 678.7008 682.0558 694.2568 696.6520 724.9409 740.4983 743.1237 763.1872 773.2603 779.5236 806.9741 814.1644 847.0997 856.4315 872.1203 876.2224 906.4023 919.5103 938.2744 947.7620 976.2321 991.2780 996.3823 1047.1783 1053.3835 1077.8189 1085.1856 1112.6987 1165.4762 1181.6658 1199.1741 1211.7294 1221.1728 1229.3865 1245.7531 1248.4725 1274.0285 1281.4980 1310.0932 1317.3614 1356.9113 1372.9638 1378.6070 1379.4692 1384.5412 1403.4830 1408.6684 1426.6222 1428.5226 1470.0828 1479.8532 1503.0190 1520.7378 1561.7988 1579.5668 1595.0279 1607.5053 1617.3497 1634.1251 3135.1716 3139.6301 3141.0904 3152.2797 3160.2498 3165.5198 3170.3244 3172.4015 3180.0742 3266.6815 13.8072 7.3705 5.6420 8.0107 5.0339 7.5956 12.1670 5.5142 11.8645 4.7975 6.0907 7.2440 9.2612 4.4915 4.5160 6.9429 7.5879 5.6493 6.7954 5.0490 6.7375 3.0743 8.1175 4.1024 5.6191 3.6065 5.9429 4.1620 8.9200 4.4796 3.9976 8.2945 8.5228 9.8789 6.1167 3.6941 8.4496 11.4590 7.2044 1.7576 1.6478 2.4735 6.7579 1.7660 7.5168 1.6280 7.4546 2.1439 1.6209 8.4607 1.4963 6.1708 1.4150 1.3623 1.4024 1.3661 6.9234 3.4684 3.2981 2.3882 2.1111 1.3668 1.4509 1.2002 1.5713 3.5435 2.2511 3.4113 2.2275 2.6211 3.0822 4.3805 2.0411 4.7706 14.3455 14.4819 4.8857 3.2998 4.9862 3.9349 3.9304 2.1602 3.0213 2.9269 3.4023 4.6618 6.3375 6.1213 7.5256 6.5289 5.7760 6.9683 1.0873 1.0876 1.0866 1.0924 1.0934 1.0980 1.0995 1.0937 1.0938 1.0893 0.0444 0.0123 0.0061 0.0103 0.0145 0.0367 0.1115 0.0621 0.1561 0.0901 0.1780 0.2321 0.4080 0.1980 0.2056 0.3679 0.5870 0.4382 0.6283 0.4832 0.7074 0.3263 1.0944 0.6134 0.8848 0.5895 1.0681 0.7531 1.9081 1.0008 0.9230 1.9485 2.0163 2.6811 1.6765 1.0491 2.4161 3.5481 2.3275 0.5719 0.5655 0.8714 2.4195 0.6776 2.9357 0.6883 3.2215 0.9607 0.7332 4.0954 0.7454 3.2007 0.7489 0.7649 0.8119 0.7991 4.4731 2.2675 2.2574 1.6570 1.5400 1.0939 1.1937 1.0169 1.3593 3.1134 2.0046 3.1191 2.0456 2.5067 2.9823 4.4297 2.0870 5.1752 15.9325 16.2165 5.4778 3.7269 5.7868 4.6004 4.7131 2.5973 3.8471 3.7766 4.5285 6.3520 9.1079 8.9985 11.2805 9.9401 8.9020 10.9634 6.2966 6.3166 6.3167 6.3958 6.4338 6.4825 6.5109 6.4854 6.5175 6.8489 0.0072 0.3665 0.1060 0.0194 0.0398 0.1596 3.8457 4.4933 2.0115 0.8164 1.9009 1.3360 2.4865 1.5360 0.0101 1.3131 2.5846 0.4377 3.7927 0.0676 4.7944 1.2702 8.4371 1.3277 1.4774 0.2927 0.8396 5.0914 3.6161 7.2447 7.7021 13.5366 4.6071 2.0107 2.1804 1.5253 13.3489 43.9934 3.1655 33.0215 14.3301 37.1380 1.3636 2.8938 5.7124 66.5606 1.9771 14.8573 9.7891 0.7970 0.9230 2.3062 0.2908 1.8763 0.6886 2.4197 1.8852 3.9486 1.1157 1.7246 10.9522 5.5934 10.4593 1.8581 21.5383 27.4030 8.9753 88.2185 29.8035 43.1370 39.0515 4.7397 6.2100 3.3903 63.8139 257.4769 5.4855 3.7126 5.6074 7.7443 1.0176 19.1165 2.9074 8.1455 3.8332 3.3341 1.7238 4.9321 4.4674 6.8114 2.9455 2.4856 1.0764 2.7494 3.7390 22.0964 3.4892 9.4100 15.7063 2.1345 35.3058 2.5961 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 -0.02 0.04 -0.05 0.02 0.04 -0.12 0.62 0.03 0.12 -0.62 0.03 0.00 0.00 0.05 0.00 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