Gaussian 09 GINC-KIMIK2064 CBGUSER 000114126 EM64L-G09RevD.01 22-Aug-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 302.2188999999998 0 1 AuxInfo=1/0/N:17,19,22,23,14,15,18,21,20,24,8,9,12,5,6,7,10,13,11,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s4;s11;s1s11;s5;s6;s1s3s7;s14;s12;s15s17;s13;s12;s18s20;s21;s4s23;s8;s9;s14;s15;s18;s20;s17;s19;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-375.inp" -scrdir="/scratch/" chk=000114126.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 000114126 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 23 23 24 13 16 10 37 16 11 24 6 8 14 9 15 8 10 16 25 10 26 12 13 18 21 20 17 27 19 28 19 31 22 29 32 22 30 23 33 34 24 35 36 1.3975 1.3925 1.363 0.9726 1.2379 1.3465 1.3527 1.4152 1.4043 1.4045 1.4044 1.4045 1.3953 1.3916 1.4565 1.0888 1.3951 1.0888 1.4106 1.3771 1.4053 1.4013 1.3827 1.3951 1.088 1.3952 1.0881 1.3917 1.0861 1.3919 1.0877 1.0861 1.3893 1.0858 1.3875 1.0876 1.0857 1.3802 1.0836 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 11 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 2 2 7 4 4 12 11 11 18 1 1 11 5 5 17 6 6 19 1 1 3 14 14 19 12 12 22 15 15 17 13 13 22 12 12 23 18 18 20 21 21 24 4 4 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 37 24 8 14 14 9 15 15 10 16 16 7 25 25 10 26 26 7 9 9 12 13 13 18 21 21 11 20 20 17 27 27 19 28 28 3 7 7 19 31 31 22 29 29 17 32 32 22 30 30 23 33 33 20 34 34 24 35 35 23 36 36 114.0789 109.1394 118.2178 119.2718 119.2705 121.4577 119.2773 119.2806 121.4421 120.0457 119.09 120.8643 120.6808 118.6796 120.6322 120.6839 119.7036 119.6125 120.8934 119.0662 120.0405 121.8503 121.195 116.9547 120.3329 118.0858 121.5813 118.9914 117.1655 123.8431 120.6802 120.566 118.7538 120.6746 120.5481 118.7773 124.7349 110.9599 124.3037 120.0475 119.9519 120.0006 120.3942 120.6174 118.9883 120.0467 119.947 120.0063 118.898 121.1279 119.974 120.1983 120.7194 119.0823 119.5771 120.1927 120.2302 117.5344 121.1713 121.2943 124.1133 115.0555 120.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 37 37 24 24 11 11 8 8 14 14 6 6 14 14 6 6 8 8 5 5 15 15 5 5 9 9 10 10 16 16 8 8 16 16 8 8 10 10 6 6 26 26 4 4 13 13 4 4 12 12 11 11 21 21 11 11 18 18 1 1 11 11 5 5 27 27 6 6 28 28 14 14 31 31 12 12 29 29 13 13 30 30 12 12 33 33 21 21 35 35 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 13 13 16 16 10 10 11 11 24 24 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 16 16 16 16 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 21 21 21 21 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 11 20 3 7 7 9 12 13 23 36 9 15 9 15 7 25 7 25 17 27 17 27 10 26 10 26 19 28 19 28 5 25 5 25 2 9 2 9 1 3 1 3 2 7 2 7 18 21 18 21 1 20 1 20 22 29 22 29 23 33 23 33 22 30 22 30 19 31 19 31 17 32 17 32 15 32 15 32 20 34 20 34 18 34 18 34 24 35 24 35 4 36 4 36 90.0081 -89.9968 0.4349 179.9941 179.9912 0.0352 -0.0025 179.9921 -0.0166 179.9908 -0.0072 179.9747 -179.9954 -0.0135 0.017 179.0396 -179.9951 -0.9725 -0.0207 179.9997 179.9914 0.0118 -0.0204 179.9928 179.9981 0.0113 0.0321 -179.9877 -179.9864 -0.0062 0.0009 -179.0026 179.9925 0.989 -179.9841 -0.0286 0.0244 179.9799 30.4317 -150.0068 -149.5768 29.9847 179.9949 0.0385 -0.0183 -179.9747 -179.9896 0.0151 0.0155 -179.9797 0.0043 -179.9904 179.9992 0.0044 -0.0193 179.9973 179.9757 -0.0076 -0.0097 179.9908 179.9951 -0.0044 179.9845 -0.0586 -0.0206 179.9362 0.0368 -179.9867 -179.9832 -0.0067 -0.0164 179.9825 -179.9969 0.002 -0.0182 179.9829 -179.9947 0.0064 0.0029 -179.9867 179.9866 -0.0031 0.0164 -179.994 -179.941 0.0487 -0.0074 -179.9904 179.9921 0.0092 0.0215 -179.9863 -179.9956 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12102 LenP2D= 38440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.90D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00891 0.01676 0.01908 0.01982 0.01997 0.02003 0.02051 0.02069 0.02081 0.02089 0.02092 0.02093 0.02095 0.02104 0.02118 0.02135 0.02160 0.02165 0.02167 0.02169 0.02181 0.02190 0.02210 0.02219 0.02225 0.02257 0.02276 0.02290 0.02306 0.02336 0.02374 0.03415 0.06671 0.14723 0.15745 0.15981 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16023 0.16051 0.16059 0.21982 0.22010 0.22122 0.22354 0.22642 0.23050 0.23294 0.23619 0.24053 0.24357 0.24570 0.24667 0.24758 0.24991 0.25069 0.25778 0.27065 0.27806 0.34770 0.34973 0.35034 0.35041 0.35079 0.35083 0.35205 0.35267 0.35287 0.35317 0.35408 0.35494 0.35924 0.38449 0.38840 0.41301 0.41767 0.42057 0.42814 0.43594 0.43878 0.44649 0.45301 0.45428 0.45750 0.45797 0.46039 0.46211 0.46367 0.46812 0.47134 0.47653 0.47816 0.49172 0.51216 0.52210 0.52803 0.53520 0.54556 0.88171 RFO step: Lambda=-8.26244435D-08. 1 2 0.00146052 0.00000070 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.67053 2.73166 2.63991 1.87160 2.34348 2.61934 2.54292 2.73868 2.69788 2.70994 2.70162 2.71038 2.64870 2.72919 2.81078 2.06674 2.64380 2.07579 2.73755 2.71812 2.70624 2.70927 2.63332 2.63868 2.07179 2.64039 2.07214 2.70709 2.06942 2.63909 2.07170 2.07071 2.70073 2.06736 2.63757 2.07163 2.06926 2.70773 2.06795 2.07209 2.06076 1.93071 2.05200 2.07242 2.08282 2.12794 2.07407 2.07312 2.13598 2.07169 2.08966 2.12084 2.13120 2.09092 2.06092 2.11562 2.07573 2.09180 2.04620 2.13526 2.10127 2.14664 2.07472 2.06179 2.09097 2.04328 2.14893 2.08562 2.07933 2.11575 2.10610 2.07394 2.10315 2.10469 2.07936 2.09914 2.12925 1.90314 2.25053 2.09420 2.10090 2.08808 2.09656 2.08125 2.10537 2.10543 2.09361 2.08414 2.09412 2.07786 2.11118 2.08789 2.08296 2.11233 2.10683 2.09881 2.07749 2.07597 2.11931 2.08789 2.16028 2.02728 2.09563 1.12320 -2.09305 0.32420 -2.84014 3.13354 0.02430 0.02122 -3.13039 -0.00044 3.14074 0.00624 -3.14146 -3.13758 -0.00209 0.00556 3.12874 -3.13375 -0.01056 0.00267 -3.13929 -3.14122 0.00001 -0.00939 3.12451 3.13854 -0.01074 0.00061 -3.14101 3.13586 -0.00575 -0.01400 -3.13749 3.08055 -0.04293 -3.09916 0.01075 0.09035 -3.08293 0.53668 -2.62971 -2.65331 0.46348 3.10915 0.00091 -0.02468 -3.13293 3.10988 -0.02543 -0.02176 3.12611 -0.03883 -3.10417 3.09324 0.02790 0.00136 -3.13985 3.13628 -0.00493 0.00879 -3.13336 -3.12630 0.01474 -3.07892 0.07045 -0.01331 3.13606 -0.00171 3.14068 3.14025 -0.00054 0.00037 -3.14150 -3.14120 0.00012 0.00018 -3.14114 3.14097 -0.00035 0.01394 -3.13839 -3.12804 0.00281 -0.00814 -3.13912 3.12553 -0.00546 0.01009 -3.13785 -3.13094 0.00431 -0.01524 3.12678 3.13258 -0.00859 -0.00008 0.00016 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00005 0.00005 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00005 0.00007 0.00009 0.00000 -0.00010 -0.00002 -0.00012 0.00004 0.00023 0.00013 0.00032 2.67030 2.73211 2.63992 1.87159 2.34344 2.61940 2.54288 2.73858 2.69784 2.70996 2.70162 2.71037 2.64874 2.72918 2.81057 2.06673 2.64382 2.07578 2.73735 2.71817 2.70627 2.70928 2.63331 2.63867 2.07177 2.64039 2.07212 2.70709 2.06941 2.63906 2.07169 2.07070 2.70074 2.06736 2.63754 2.07162 2.06925 2.70774 2.06794 2.07209 2.06066 1.93069 2.05201 2.07245 2.08284 2.12789 2.07406 2.07315 2.13595 2.07164 2.08968 2.12089 2.13122 2.09090 2.06093 2.11562 2.07573 2.09181 2.04636 2.13510 2.10128 2.14658 2.07466 2.06191 2.09098 2.04338 2.14880 2.08574 2.07936 2.11561 2.10606 2.07398 2.10314 2.10466 2.07940 2.09913 2.12909 1.90313 2.25070 2.09422 2.10093 2.08804 2.09650 2.08130 2.10538 2.10544 2.09363 2.08411 2.09417 2.07797 2.11102 2.08786 2.08294 2.11239 2.10686 2.09884 2.07744 2.07593 2.11939 2.08785 2.16030 2.02728 2.09560 1.12300 -2.09318 0.32419 -2.84034 3.13323 0.02377 0.02108 -3.13054 -0.00040 3.14059 0.00626 -3.14142 -3.13755 -0.00205 0.00551 3.12865 -3.13381 -0.01067 0.00266 -3.13936 -3.14122 -0.00006 -0.00932 3.12463 3.13860 -0.01064 0.00056 -3.14102 3.13583 -0.00574 -0.01402 -3.13747 3.08085 -0.04260 -3.09925 0.01086 0.08993 -3.08314 0.53515 -2.63146 -2.65452 0.46205 3.10923 0.00076 -0.02464 -3.13312 3.11001 -0.02526 -0.02162 3.12629 -0.03887 -3.10428 3.09319 0.02778 0.00127 -3.13991 3.13614 -0.00504 0.00870 -3.13343 -3.12635 0.01471 -3.07896 0.07038 -0.01328 3.13606 -0.00174 3.14063 3.14029 -0.00052 0.00038 -3.14149 -3.14123 0.00009 0.00020 -3.14111 3.14102 -0.00030 0.01393 -3.13842 -3.12808 0.00276 -0.00810 -3.13907 3.12560 -0.00537 0.01008 -3.13795 -3.13097 0.00419 -0.01520 3.12701 3.13271 -0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000015 0.004653 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.133515e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 23 23 24 13 16 10 37 16 11 24 6 8 14 9 15 8 10 16 25 10 26 12 13 18 21 20 17 27 19 28 19 31 22 29 32 22 30 23 33 34 24 35 36 1.4132 1.4455 1.397 0.9904 1.2401 1.3861 1.3457 1.4492 1.4277 1.434 1.4296 1.4343 1.4016 1.4442 1.4874 1.0937 1.399 1.0985 1.4487 1.4384 1.4321 1.4337 1.3935 1.3963 1.0963 1.3972 1.0965 1.4325 1.0951 1.3965 1.0963 1.0958 1.4292 1.094 1.3957 1.0963 1.095 1.4329 1.0943 1.0965 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 10 11 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 2 2 7 4 4 12 11 11 18 1 1 11 5 5 17 6 6 19 1 1 3 14 14 19 12 12 22 15 15 17 13 13 22 12 12 23 18 18 20 21 21 24 4 4 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 37 24 8 14 14 9 15 15 10 16 16 7 25 25 10 26 26 7 9 9 12 13 13 18 21 21 11 20 20 17 27 27 19 28 28 3 7 7 19 31 31 22 29 29 17 32 32 22 30 30 23 33 33 20 34 34 24 35 35 23 36 36 118.0731 110.6218 117.5711 118.7411 119.3369 121.9218 118.8352 118.7809 122.3829 118.6992 119.7289 121.5153 122.1088 119.801 118.0821 121.2163 118.9307 119.8515 117.2388 122.3414 120.3936 122.9935 118.8725 118.1316 119.8035 117.0711 123.1243 119.4974 119.137 121.2236 120.6705 118.8281 120.5014 120.59 119.1383 120.2717 121.997 109.0419 128.9458 119.989 120.3727 119.6383 120.1243 119.2468 120.6289 120.6325 119.9549 119.4126 119.9843 119.0524 120.9618 119.6274 119.3449 121.0277 120.7127 120.2532 119.0313 118.9444 121.4274 119.6272 123.7747 116.1544 120.0709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 37 37 24 24 11 11 8 8 14 14 6 6 14 14 6 6 8 8 5 5 15 15 5 5 9 9 10 10 16 16 8 8 16 16 8 8 10 10 6 6 26 26 4 4 13 13 4 4 12 12 11 11 21 21 11 11 18 18 1 1 11 11 5 5 27 27 6 6 28 28 14 14 31 31 12 12 29 29 13 13 30 30 12 12 33 33 21 21 35 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 13 13 16 16 10 10 11 11 24 24 6 6 6 6 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 8 8 8 8 10 10 10 10 16 16 16 16 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 21 21 21 21 20 20 20 20 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 11 20 3 7 7 9 12 13 23 36 9 15 9 15 7 25 7 25 17 27 17 27 10 26 10 26 19 28 19 28 5 25 5 25 2 9 2 9 1 3 1 3 2 7 2 7 18 21 18 21 1 20 1 20 22 29 22 29 23 33 23 33 22 30 22 30 19 31 19 31 17 32 17 32 15 32 15 32 20 34 20 34 18 34 18 34 24 35 24 35 4 36 4 64.3544 -119.9227 18.575 -162.7282 179.5388 1.3924 1.2158 -179.3581 -0.0251 179.9513 0.3575 -179.9924 -179.7702 -0.12 0.3183 179.2637 -179.5506 -0.6052 0.1532 -179.8678 -179.9787 0.0003 -0.5383 179.0213 179.8248 -0.6156 0.0347 -179.9668 179.6718 -0.3297 -0.8023 -179.765 176.5028 -2.4599 -177.5687 0.6158 5.1765 -176.639 30.7496 -150.6715 -152.0234 26.5555 178.1414 0.0521 -1.4142 -179.5035 178.1832 -1.4572 -1.247 179.1127 -2.2247 -177.8559 177.2295 1.5983 0.0777 -179.9003 179.6954 -0.2826 0.5037 -179.5281 -179.1237 0.8445 -176.4091 4.0365 -0.7625 179.6831 -0.0982 179.9479 179.9232 -0.0307 0.0211 -179.9947 -179.9775 0.0068 0.0101 -179.9743 179.9644 -0.02 0.7987 -179.8164 -179.2236 0.1612 -0.4662 -179.8585 179.0795 -0.3128 0.5779 -179.7855 -179.3897 0.2469 -0.8732 179.1513 179.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 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1.098461 2.166523 7.688223 9.099728 7.102785 4.668323 2.740614 4.721620 4.929522 9.850200 4.130863 8.037018 9.850158 9.382312 9.372704 8.018627 5.017162 0.000000 4.846124 6.287813 6.252959 5.596613 2.185087 3.476927 4.127109 2.729159 4.660360 4.921368 6.208220 7.475813 5.890392 1.096342 3.938731 5.093680 2.169265 8.277372 3.449410 6.864982 8.099269 8.005303 7.626406 6.385585 2.512507 5.620024 0.000000 7.184130 5.095955 7.139107 8.338137 3.474361 2.188856 4.948162 4.660161 2.745242 4.138525 9.070973 10.518194 8.553127 3.938928 1.096529 6.417322 3.454381 11.345394 2.167792 9.543408 11.193695 10.909248 10.588312 9.166756 5.620829 2.518191 5.035258 0.000000 5.346942 8.788125 6.020197 4.671647 9.251784 10.258041 7.553953 7.863176 10.005450 8.758816 3.481924 2.187879 3.935137 9.829908 11.628136 6.201452 11.223657 1.096297 12.055625 3.453528 2.761963 2.170771 4.147290 4.893222 7.145469 10.922125 9.270677 12.429249 0.000000 2.628692 5.931776 4.025736 4.580149 6.479944 7.304105 4.766166 5.176344 6.993459 5.833365 3.451238 3.939217 2.149248 7.238783 8.644262 3.693932 8.559303 3.448548 9.189495 1.094001 5.371529 2.201838 6.141848 5.762024 4.733414 7.857521 6.929908 9.365317 4.361010 0.000000 7.160339 7.584970 8.266213 7.918374 3.454754 3.952020 5.912119 4.665207 5.381291 6.202625 8.644505 9.941006 8.313273 2.166856 3.443059 7.163134 1.095089 10.774373 2.191557 9.279667 10.497926 10.472926 9.896147 8.600707 4.843167 6.006640 2.506492 4.349453 11.773362 9.244615 0.000000 8.073602 7.116110 8.608531 9.035182 3.939583 3.452801 6.210467 5.367012 4.669446 5.901967 9.818878 11.224065 9.389406 3.435691 2.163784 7.667340 2.189666 12.081106 1.095775 10.386932 11.825089 11.701243 11.167139 9.768487 5.999239 4.838037 4.347358 2.497139 13.138688 10.252538 2.512208 0.000000 5.901674 8.981820 6.194098 3.954606 9.173868 10.179808 7.671397 7.881456 10.005893 8.853272 3.458365 2.190366 4.659732 9.675374 11.484028 6.451222 11.013165 2.764307 11.853361 4.935660 1.096261 4.151675 2.174229 3.443188 7.171835 10.920686 9.113545 12.289256 2.552868 6.017135 11.521041 12.902449 0.000000 4.599352 8.030512 5.632328 5.332991 8.657415 9.585277 6.914829 7.290664 9.280293 8.044753 3.948265 3.447441 3.426979 9.306996 10.949204 5.630587 10.676800 2.165706 11.431629 2.181843 4.680248 1.095005 5.883735 6.107864 6.670116 10.157880 8.831782 11.709170 2.506771 2.523462 11.275173 12.507617 4.871298 0.000000 6.130150 8.565537 6.102727 3.419486 8.393583 9.322813 7.224104 7.307781 9.250628 8.290307 3.876962 3.450883 5.315224 8.819702 10.495291 6.315788 10.028417 4.689102 10.808089 6.159941 2.176794 5.893823 1.094314 2.191106 6.708426 10.124438 8.338149 11.269524 4.886286 7.227786 10.507978 11.787586 2.531419 6.838251 0.000000 4.746138 6.632093 4.647376 2.076991 6.088364 6.938938 5.170336 5.154270 6.945321 6.153201 3.316709 3.894351 4.507666 6.559221 8.050243 4.630306 7.703932 5.323766 8.383030 5.754686 3.431304 6.091113 2.197716 1.096504 4.722911 7.815023 6.234255 8.806983 5.979080 6.653517 8.256618 9.346700 4.355639 7.175166 2.523291 0.000000 5.148418 0.990407 3.774968 6.479097 4.716951 3.930141 3.268230 4.421012 2.507372 1.976625 6.838544 8.112420 6.218708 6.129558 4.925482 3.849209 6.777323 8.732367 6.258490 7.008494 8.916103 8.248906 8.616122 7.430686 5.372860 2.331003 6.852418 4.846100 9.747790 6.844820 7.871383 7.080058 9.911838 8.962424 9.412410 7.426780 0.000000 0.4945825 0.1223218 0.1143097 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12137 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1048.62811565074 -1048.73422761329 -0.106111962550 -1048.76587975027 -0.031652136988 -1048.32175295585 0.444126794418 -1048.95000975612 -0.628256800269 -1048.97783051214 -0.027820756019 -1048.98377088103 -0.005940368885 -1048.98399008677 -0.000219205747 -1048.98404582837 -0.000055741591 -1048.98405272072 -0.000006892355 -1048.98397526275 0.000077457973 -1048.98399327860 -0.000018015854 -1048.98399153970 0.000001738903 -1048.98399350446 -0.000001964761 -1048.98399351613 -0.000000011673 -1048.98399351670 -0.000000000567 -1048.98399351681 -0.000000000110 -1048.98399351681 0.000000000002 -1048.98399352 18 1.045676017604e+03 -6.136146799556e+03 2.196801221675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. -6.57319506e-02 -9.97343669e-02 4.17105294e-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 8 8 8 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 1 1 1 0.006390907 -0.005539421 0.008936066 -0.024247866 0.013693579 -0.003519388 -0.016925476 0.006484668 -0.006488291 0.017138248 -0.027720571 -0.018020536 -0.008385599 -0.008476009 0.003525644 0.007204881 0.011800781 -0.005780878 -0.016008138 -0.025227439 0.017081966 -0.006025186 0.000789409 0.000402366 -0.005693293 0.005153714 -0.002225957 0.036004349 0.006924661 -0.008813049 -0.014930409 -0.009787862 -0.006678490 -0.020632602 0.006063041 0.003577158 0.023893261 0.024045837 0.022111762 0.010681330 -0.018577296 0.007960679 0.022478018 -0.005955287 0.001927015 0.010716002 0.005207693 -0.013119392 -0.017315664 -0.018713213 0.009985828 -0.008625312 0.015992913 0.010147263 0.014551467 0.018987766 -0.009806427 0.014359650 0.000601227 0.003025401 -0.018320551 -0.011644354 -0.008832239 -0.025408288 0.002617297 0.001328898 -0.029980926 0.003331623 0.000226765 0.042326402 -0.000745827 0.002138906 -0.005031501 0.000732999 0.000919802 0.004759675 0.004138625 -0.002058726 -0.005553783 -0.002325388 0.001288676 0.001809215 0.005204441 -0.002562566 -0.006139159 -0.001241950 -0.001466221 0.006541716 0.001470122 0.000650030 0.001797965 -0.005448905 0.002564639 0.006471684 -0.000669998 -0.000011372 -0.005485667 0.003295784 0.001859296 -0.002377115 0.004783526 0.002931924 -0.003278351 -0.004877906 -0.003508552 0.003585925 -0.006065193 -0.003932983 0.009654188 0.011696915 -0.005765014 0.042326402 0.012151112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.01164488561 -1049.01176051351 -0.000115627893 -1049.01175981565 0.000000697858 -1049.01176321714 -0.000003401486 -1049.01168668449 0.000076532641 -1049.01169850431 -0.000011819820 -1049.01169277486 0.000005729451 -1049.01169898283 -0.000006207968 -1049.01169925009 -0.000000267261 -1049.01169925098 -0.000000000889 -1049.01169925113 -0.000000000148 -1049.01169925119 -0.000000000065 -1049.01169925 12 1.043933087125e+03 -6.095001408203e+03 2.177374467301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799840 -18.798072 -18.753981 -14.003474 -10.026223 -9.981961 -9.969992 -9.949577 -9.942182 -9.932007 -9.929590 -9.929206 -9.928119 -9.921475 -9.920623 -9.919843 -9.917766 -9.916817 -9.916414 -9.914247 -9.913328 -9.912106 -9.911343 -9.910084 -1.001977 -0.979735 -0.933181 -0.870341 -0.803001 -0.780911 -0.756647 -0.738920 -0.712982 -0.692217 -0.691556 -0.676317 -0.659447 -0.605472 -0.591096 -0.587097 -0.579694 -0.555215 -0.547144 -0.518982 -0.502080 -0.487840 -0.480149 -0.469780 -0.465376 -0.446057 -0.423713 -0.417480 -0.415834 -0.404452 -0.403215 -0.396441 -0.392131 -0.380993 -0.376860 -0.372514 -0.372409 -0.364826 -0.353159 -0.348491 -0.344709 -0.333014 -0.329771 -0.326326 -0.320991 -0.307495 -0.304221 -0.300795 -0.279342 -0.276059 -0.258895 -0.254189 -0.237585 -0.225355 -0.217281 -0.209024 -0.204694 -0.192750 -0.091891 -0.086356 -0.056096 -0.055255 -0.025084 -0.017875 -0.008513 0.028165 0.033015 0.058211 0.070638 0.095314 0.104539 0.106576 0.110290 0.118034 0.119759 0.125755 0.127813 0.129138 0.130652 0.134264 0.136541 0.151819 0.161550 0.173568 0.182207 0.183791 0.196050 0.202255 0.211515 0.214774 0.216973 0.225660 0.232507 0.237485 0.240627 0.245395 0.249203 0.256864 0.261431 0.265747 0.270897 0.276529 0.285922 0.292805 0.300022 0.306111 0.308659 0.318093 0.325106 0.326329 0.328208 0.336040 0.341182 0.347283 0.352647 0.354026 0.355733 0.356793 0.361074 0.365028 0.368611 0.369958 0.373060 0.380889 0.386211 0.390181 0.391368 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13234 0.85931 0.94272 0.91994 1.02494 1.26988 1.13736 0.24315 0.46898 0.33092 1.13232 0.85939 0.95232 0.89831 1.16972 1.08964 1.19179 0.36731 0.32839 0.40304 1.13255 0.85909 0.98080 0.85832 1.23402 1.01695 1.11979 0.34236 0.32201 0.29654 1.15976 0.83026 0.88758 0.76164 1.16202 0.88544 0.87279 0.28158 0.07068 0.09584 1.17432 0.81382 0.75207 0.44239 0.91163 0.87419 0.83386 -0.21613 -0.03239 0.03763 1.17437 0.81383 0.75784 0.43808 0.91971 0.86227 0.81791 -0.18373 -0.06791 0.01562 1.17427 0.81388 0.74674 0.47972 0.87614 0.89159 0.86401 -0.07303 -0.04877 0.08835 1.17439 0.81381 0.75406 0.61260 0.93533 0.86545 0.80362 0.12163 0.21069 0.22229 1.17426 0.81403 0.73735 0.57630 0.90409 0.88719 0.86115 0.18567 0.22943 0.25682 1.17445 0.81382 0.77067 0.35498 0.94607 0.77921 0.80108 0.04403 0.05353 0.11816 1.17433 0.81377 0.75959 0.42050 0.90624 0.84738 0.83909 0.13313 0.10471 0.13700 1.17435 0.81387 0.75757 0.41947 0.90781 0.85563 0.84756 -0.30218 0.02930 0.04594 1.17442 0.81387 0.77291 0.31168 0.75171 0.89079 0.89265 -0.07950 0.01859 0.07930 1.17439 0.81400 0.75427 0.55631 0.93329 0.85929 0.81615 0.14981 0.15522 0.21203 1.17437 0.81403 0.75138 0.54917 0.90939 0.87536 0.83236 0.10765 0.17806 0.22741 1.17464 0.81376 0.80231 0.28532 0.89779 0.75844 0.77549 0.10826 0.15915 0.09427 1.17440 0.81415 0.75312 0.53091 0.90977 0.87602 0.82291 -0.00889 0.18211 0.19310 1.17437 0.81404 0.75101 0.56662 0.93564 0.84618 0.83622 0.17166 0.16527 0.17061 1.17443 0.81413 0.75592 0.53466 0.93163 0.85967 0.80776 0.14115 0.07784 0.13844 1.17437 0.81406 0.75279 0.56633 0.91677 0.85503 0.85072 0.07281 0.19305 0.19339 1.17441 0.81402 0.75792 0.53932 0.94491 0.83353 0.82449 0.17937 0.12242 0.12987 1.17441 0.81414 0.75548 0.52920 0.90987 0.84990 0.84549 0.00464 0.15277 0.17959 1.17440 0.81415 0.75598 0.51447 0.91203 0.85728 0.84418 -0.03250 0.17512 0.16285 1.17443 0.81415 0.77128 0.50185 0.92143 0.83207 0.82599 0.16656 0.17767 0.18922 0.50993 0.21018 0.51267 0.25972 0.51562 0.23614 0.51597 0.24496 0.51452 0.24861 0.51091 0.23260 0.51574 0.25356 0.51595 0.25548 0.51459 0.24026 0.51519 0.25308 0.51347 0.25593 0.51635 0.23917 0.48414 0.15768 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 O O O 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 H H H -0.329550 -0.392234 -0.162441 -0.007582 0.408635 0.452006 0.187102 -0.513865 -0.626277 0.143998 -0.135744 0.450688 0.373587 -0.424752 -0.419175 0.130558 -0.247608 -0.431605 -0.235634 -0.389315 -0.320262 -0.215499 -0.177948 -0.374649 0.279889 0.227612 0.248238 0.239062 0.236870 0.256491 0.230699 0.228571 0.245155 0.231730 0.230598 0.244475 0.358175 0.00000 1.59561017e-01 -5.81368957e-01 2.45849658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4056 -1.4777 0.6249 1.6549 -94.7260 -128.1556 -133.2903 9.2165 -9.0959 2.0400 23.9979 -9.4316 -14.5663 9.2165 -9.0959 2.0400 -39.4394 -17.2474 -4.9586 21.0249 -14.7270 -21.6567 -2.0521 0.3111 -3.0294 -75.8980 -8576.8472 -1719.6075 -1102.0620 184.1523 -73.9307 214.9672 2.1662 56.0530 36.8670 -1787.7811 -1821.2942 -373.3073 -24.0331 16.4124 83.1328 0 -1049.0116993 9.434E-9 3.543E-5 17.8418788,-7.0121598,-10.829719,6.852228,-6.7625657,1.5167072 C01 [X(C20H13N1O3)] 0.159561 -0.581369 0.2458497 @ -0.000141980 -0.000053120 0.000145404 0.000017578 -0.000001475 -0.000012755 -0.000007336 -0.000009897 0.000036849 0.000007002 -0.000013962 -0.000018774 0.000019269 0.000019907 -0.000023524 -0.000018533 -0.000025045 0.000018284 -0.000023467 0.000025204 -0.000018677 -0.000002006 -0.000009368 0.000014404 0.000012553 0.000010098 -0.000011014 -0.000042305 -0.000013573 0.000030238 -0.000092930 0.000024780 0.000039248 0.000093287 -0.000008590 -0.000025527 0.000115231 0.000003143 -0.000009606 -0.000014194 -0.000004780 0.000000616 -0.000003498 0.000015550 -0.000016463 0.000122049 0.000047525 -0.000174210 0.000003788 0.000003355 -0.000010976 -0.000031190 -0.000000279 0.000012745 -0.000001691 -0.000006444 0.000001298 0.000003382 -0.000009848 -0.000013966 -0.000011762 -0.000002693 0.000009067 0.000003123 0.000000350 0.000005171 -0.000006001 0.000004904 -0.000004631 -0.000004802 0.000002298 0.000014979 0.000003141 -0.000003085 -0.000004806 -0.000003192 -0.000003183 -0.000002571 0.000007552 -0.000002246 -0.000003497 0.000000279 -0.000005852 -0.000000497 0.000005469 0.000004836 0.000004809 -0.000009476 0.000001231 0.000012367 0.000001465 -0.000000480 -0.000004835 -0.000001970 -0.000002266 -0.000007091 0.000002475 0.000004841 0.000004675 0.000006130 0.000000872 0.000005105 0.000001761 -0.000000303 0.000006438 -0.000002930 0.000005806 -0.000003094 -0.000006269 0.000001787 0.000004818 302.2188999999998 AuxInfo=1/0/N:17,19,22,23,14,15,18,21,20,24,8,9,12,5,6,7,10,13,11,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s4;s11;s1s11;s5;s6;s1s3s7;s14;s12;s15s17;s13;s12;s18s20;s21;s4s23;s8;s9;s14;s15;s18;s20;s17;s19;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000114126 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:17,19,22,23,14,15,18,21,20,24,8,9,12,5,6,7,10,13,11,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s4;s11;s1s11;s5;s6;s1s3s7;s14;s12;s15s17;s13;s12;s18s20;s21;s4s23;s8;s9;s14;s15;s18;s20;s17;s19;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1192.inp" -scrdir="/scratch/" chk=000114126-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114126 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000185 0.000041 0.087634 0.027706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.126377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.6822093076 266 628 266 82 82 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 37 37 37 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 0 302.2188999999998 AuxInfo=1/0/N:17,19,22,23,14,15,18,21,20,24,8,9,12,5,6,7,10,13,11,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s4;s11;s1s11;s5;s6;s1s3s7;s14;s12;s15s17;s13;s12;s18s20;s21;s4s23;s8;s9;s14;s15;s18;s20;s17;s19;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.174783 0.000000 2.350997 2.833083 0.000000 2.803936 5.551924 3.171895 0.000000 4.152336 4.250182 4.887494 5.297976 0.000000 5.029019 3.756207 5.218830 6.245497 1.449248 0.000000 2.388496 2.425742 2.463567 3.904895 2.475884 2.870762 0.000000 2.744832 3.702031 3.637576 4.045347 1.427658 2.475546 1.401631 0.000000 4.818992 2.449484 4.446720 6.142067 2.478446 1.429635 2.467314 2.825255 0.000000 3.704065 1.396981 3.074623 5.118927 2.854637 2.464625 1.444228 2.448371 1.399041 0.000000 2.463271 5.862068 3.209099 1.386096 5.939952 6.914265 4.307006 4.565661 6.729148 5.575187 0.000000 3.771046 7.144188 4.369622 2.491325 7.365278 8.362133 5.737151 5.999646 8.159840 6.972524 1.448650 0.000000 1.413186 5.229984 2.799070 2.432186 5.459538 6.388745 3.690314 4.043592 6.149272 4.960905 1.438365 2.476367 0.000000 5.033273 5.684167 6.117378 5.947469 1.434039 2.488628 3.790967 2.501951 3.786260 4.288540 6.618412 7.972080 6.229326 0.000000 6.414864 4.958574 6.636524 7.541318 2.481735 1.434272 4.304646 3.779195 2.509456 3.786853 8.271611 9.714431 7.774433 2.842405 0.000000 1.445535 2.863492 1.240113 3.009474 3.827216 4.356847 1.487403 2.498924 3.834267 2.558114 3.108269 4.467923 2.451397 4.999092 5.790343 0.000000 6.388781 6.506720 7.328650 7.270170 2.459481 2.857041 4.935350 3.773374 4.286219 5.131718 7.997799 9.352858 7.614435 1.396331 2.458483 6.254960 0.000000 4.250688 7.762786 5.024448 3.779177 8.180883 9.174365 6.469590 6.785192 8.925103 7.688246 2.492323 1.432079 2.838866 8.796270 10.548133 5.130301 10.192142 0.000000 6.980924 6.195950 7.548649 7.977071 2.843871 2.459483 5.138740 4.271245 3.779201 4.924015 8.735477 10.145821 8.295970 2.449796 1.397236 6.585673 1.432528 10.994765 0.000000 2.420039 6.047731 3.736187 3.713911 6.507229 7.411256 4.743494 5.127376 7.127588 5.920702 2.467539 2.845265 1.393493 7.241245 8.784260 3.512942 8.611474 2.455927 9.303405 0.000000 4.921570 7.981669 5.232253 2.858348 8.092172 9.087471 6.605094 6.804757 8.926527 7.795865 2.458540 1.433684 3.768482 8.622481 10.390313 5.427142 9.959925 2.519964 10.773561 4.277811 0.000000 3.731299 7.289884 4.766100 4.238495 7.809335 8.758725 6.057414 6.418478 8.476253 7.239302 2.853413 2.451256 2.444364 8.472988 10.134338 4.748462 9.858873 1.396543 10.616226 1.429164 3.782446 0.000000 5.076036 7.728828 5.176270 2.451066 7.613377 8.568248 6.324051 6.444741 8.468628 7.450098 2.784034 2.445818 4.222315 8.102709 9.799404 5.341896 9.370795 3.777120 10.151619 5.080472 1.395744 4.895950 0.000000 4.149432 6.558899 4.229245 1.345653 6.245871 7.169161 5.052626 5.128050 7.106312 6.160927 2.336377 2.797987 3.650044 6.777134 8.383163 4.248147 8.026495 4.227996 8.754283 4.803375 2.436592 5.031579 1.432870 0.000000 2.379720 4.568683 3.850746 3.498666 2.187765 3.470691 2.145668 1.093672 3.918761 3.434045 3.939095 5.314516 3.493047 2.742628 4.664842 2.674524 4.132319 6.091216 4.920769 4.577050 6.119159 5.782708 5.824474 4.587426 0.000000 5.797365 2.702862 5.160470 7.098290 3.471628 2.183996 3.463635 3.923657 1.098461 2.166523 7.688223 9.099728 7.102786 4.668322 2.740613 4.721620 4.929521 9.850200 4.130862 8.037019 9.850158 9.382312 9.372704 8.018627 5.017162 0.000000 4.846124 6.287812 6.252958 5.596612 2.185088 3.476927 4.127109 2.729159 4.660360 4.921368 6.208220 7.475813 5.890392 1.096343 3.938731 5.093680 2.169266 8.277372 3.449410 6.864982 8.099268 8.005302 7.626405 6.385584 2.512507 5.620024 0.000000 7.184129 5.095955 7.139106 8.338137 3.474360 2.188855 4.948162 4.660161 2.745242 4.138525 9.070973 10.518193 8.553127 3.938928 1.096529 6.417322 3.454380 11.345393 2.167792 9.543408 11.193694 10.909248 10.588312 9.166755 5.620828 2.518190 5.035258 0.000000 5.346942 8.788124 6.020197 4.671647 9.251784 10.258041 7.553953 7.863176 10.005450 8.758816 3.481923 2.187879 3.935137 9.829908 11.628136 6.201452 11.223657 1.096297 12.055624 3.453527 2.761963 2.170770 4.147290 4.893222 7.145469 10.922125 9.270676 12.429249 0.000000 2.628693 5.931776 4.025736 4.580149 6.479944 7.304105 4.766166 5.176344 6.993459 5.833366 3.451237 3.939218 2.149248 7.238784 8.644262 3.693933 8.559304 3.448547 9.189495 1.094001 5.371529 2.201838 6.141848 5.762024 4.733415 7.857522 6.929908 9.365317 4.361010 0.000000 7.160339 7.584970 8.266213 7.918374 3.454755 3.952021 5.912119 4.665208 5.381291 6.202625 8.644505 9.941006 8.313274 2.166856 3.443060 7.163135 1.095090 10.774373 2.191557 9.279668 10.497926 10.472926 9.896147 8.600707 4.843168 6.006640 2.506493 4.349453 11.773362 9.244615 0.000000 8.073602 7.116111 8.608531 9.035183 3.939583 3.452802 6.210467 5.367012 4.669446 5.901967 9.818879 11.224065 9.389407 3.435691 2.163784 7.667341 2.189666 12.081106 1.095776 10.386933 11.825089 11.701243 11.167139 9.768488 5.999239 4.838036 4.347359 2.497139 13.138688 10.252539 2.512208 0.000000 5.901674 8.981819 6.194098 3.954605 9.173868 10.179808 7.671397 7.881456 10.005893 8.853272 3.458364 2.190365 4.659732 9.675374 11.484028 6.451222 11.013165 2.764308 11.853360 4.935659 1.096261 4.151674 2.174230 3.443188 7.171834 10.920686 9.113544 12.289255 2.552868 6.017135 11.521040 12.902449 0.000000 4.599353 8.030511 5.632329 5.332991 8.657415 9.585277 6.914829 7.290664 9.280293 8.044754 3.948264 3.447441 3.426979 9.306997 10.949204 5.630587 10.676800 2.165706 11.431629 2.181843 4.680248 1.095006 5.883736 6.107864 6.670117 10.157880 8.831783 11.709170 2.506770 2.523462 11.275173 12.507618 4.871298 0.000000 6.130151 8.565536 6.102727 3.419487 8.393583 9.322813 7.224105 7.307781 9.250629 8.290308 3.876962 3.450882 5.315224 8.819703 10.495291 6.315788 10.028417 4.689103 10.808089 6.159941 2.176794 5.893823 1.094314 2.191107 6.708427 10.124438 8.338149 11.269524 4.886285 7.227786 10.507979 11.787587 2.531418 6.838251 0.000000 4.746139 6.632093 4.647376 2.076992 6.088365 6.938939 5.170337 5.154271 6.945322 6.153202 3.316709 3.894351 4.507667 6.559221 8.050243 4.630306 7.703933 5.323766 8.383029 5.754686 3.431304 6.091113 2.197715 1.096504 4.722911 7.815023 6.234255 8.806983 5.979080 6.653518 8.256619 9.346700 4.355638 7.175166 2.523291 0.000000 5.148419 0.990408 3.774969 6.479098 4.716951 3.930141 3.268231 4.421012 2.507373 1.976626 6.838545 8.112420 6.218709 6.129558 4.925482 3.849209 6.777322 8.732367 6.258489 7.008494 8.916103 8.248907 8.616122 7.430686 5.372860 2.331004 6.852418 4.846099 9.747790 6.844821 7.871383 7.080058 9.911838 8.962424 9.412410 7.426781 0.000000 C20H13NO3 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 0 302.2188999999998 AuxInfo=1/0/N:17,19,22,23,14,15,18,21,20,24,8,9,12,5,6,7,10,13,11,16,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s6;s2s7s9;s4;s11;s1s11;s5;s6;s1s3s7;s14;s12;s15s17;s13;s12;s18s20;s21;s4s23;s8;s9;s14;s15;s18;s20;s17;s19;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4945826 0.1223218 0.1143097 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= 14535 NPrTT= 76009 LenC2= 12137 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1048.67625684550 -1048.77211679373 -0.095859948230 -1048.80286095878 -0.030744165044 -1048.39063980262 0.412221156154 -1048.98259336285 -0.591953560232 -1049.00467715868 -0.022083795830 -1049.01113413701 -0.006456978331 -1049.01142365238 -0.000289515370 -1049.01146606242 -0.000042410034 -1049.01147593083 -0.000009868411 -1049.01159370024 -0.000117769407 -1049.01161101351 -0.000017313269 -1049.01160773062 0.000003282890 -1049.01161135840 -0.000003627786 -1049.01161148623 -0.000000127833 -1049.01161148811 -0.000000001880 -1049.01161148823 -0.000000000113 -1049.01161148823 0.000000000002 -1049.01161148825 -0.000000000029 -1049.01161149 19 1.043933639330e+03 -6.095002587014e+03 2.177375126888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 8.79D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.93D+02 2.81D+00. 111 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.12D+00 9.14D-02. 111 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.68D-04 2.45D-03. 98 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.65D-07 3.24D-05. 20 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.99D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 5.71D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 565 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.365 -28.019 219.265 -5.644 6.385 179.975 650.138 -85.281 481.987 -10.026 2.780 386.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5012.900S 2017-08-22T10:52:38.000+02:00 -18.79984 -18.79807 -18.75398 -14.00347 -10.02622 -9.98196 -9.96999 -9.94958 -9.94217 -9.93201 -9.92958 -9.92920 -9.92811 -9.92147 -9.92061 -9.91983 -9.91776 -9.91681 -9.91640 -9.91424 -9.91332 -9.91210 -9.91134 -9.91008 -1.00197 -0.97973 -0.93318 -0.87033 -0.80300 -0.78090 -0.75664 -0.73892 -0.71298 -0.69221 -0.69156 -0.67631 -0.65945 -0.60547 -0.59109 -0.58709 -0.57969 -0.55521 -0.54714 -0.51898 -0.50208 -0.48784 -0.48014 -0.46977 -0.46537 -0.44605 -0.42371 -0.41748 -0.41583 -0.40445 -0.40321 -0.39644 -0.39213 -0.38099 -0.37686 -0.37251 -0.37241 -0.36483 -0.35315 -0.34849 -0.34471 -0.33301 -0.32977 -0.32632 -0.32099 -0.30749 -0.30422 -0.30079 -0.27934 -0.27605 -0.25890 -0.25419 -0.23759 -0.22535 -0.21728 -0.20902 -0.20469 -0.19275 -0.09189 -0.08636 -0.05609 -0.05525 -0.02508 -0.01787 -0.00851 0.02817 0.03302 0.05821 0.07066 0.09533 0.10456 0.10660 0.11030 0.11804 0.11977 0.12575 0.12782 0.12915 0.13066 0.13427 0.13654 0.15182 0.16155 0.17358 0.18221 0.18379 0.19605 0.20226 0.21153 0.21479 0.21699 0.22569 0.23255 0.23749 0.24063 0.24541 0.24921 0.25690 0.26151 0.26580 0.27090 0.27655 0.28597 0.29285 0.30001 0.30613 0.30867 0.31810 0.32515 0.32635 0.32821 0.33604 0.34119 0.34729 0.35266 0.35405 0.35574 0.35681 0.36109 0.36503 0.36864 0.36998 0.37309 0.38094 0.38622 0.39018 0.39143 0.39857 0.40023 0.40412 0.40818 0.41177 0.41503 0.41648 0.42887 0.43196 0.43280 0.44230 0.44713 0.45728 0.46267 0.46414 0.48146 0.49080 0.49561 0.51693 0.51996 0.53444 0.54447 0.54817 0.55386 0.56254 0.58297 0.58670 0.58800 0.59913 0.60788 0.61244 0.62343 0.62688 0.65018 0.65557 0.67731 0.68684 0.69153 0.70357 0.70723 0.71107 0.73538 0.74938 0.76419 0.76800 0.78693 0.78762 0.80667 0.83524 0.83899 0.87318 0.88076 0.89101 0.90227 0.91356 0.92422 0.94362 0.94624 0.95844 0.96293 0.97401 0.98315 0.98924 0.99720 1.01488 1.02998 1.03820 1.06412 1.10156 1.10573 1.11776 1.12568 1.14344 1.15154 1.15942 1.18077 1.20723 1.22308 1.23195 1.25120 1.28298 1.30171 1.34396 1.39396 1.40755 1.43891 1.45761 1.51752 1.71564 1.72956 1.78973 22.24752 22.29139 22.44972 22.45303 22.51989 22.54024 22.55062 22.56634 22.57463 22.59730 22.62784 22.65418 22.67325 22.68899 22.70216 22.71828 22.74657 22.75818 22.77040 22.79114 31.55534 41.51575 41.55674 41.57190 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 O O O 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 H H H -0.329605 -0.392216 -0.162523 -0.007557 0.408676 0.452051 0.187397 -0.514041 -0.626302 0.143780 -0.135805 0.450628 0.373784 -0.424820 -0.419182 0.130738 -0.247531 -0.431591 -0.235654 -0.389399 -0.320289 -0.215460 -0.177939 -0.374678 0.279920 0.227628 0.248249 0.239076 0.236849 0.256487 0.230651 0.228586 0.245171 0.231706 0.230593 0.244455 0.358167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.329605 -0.034049 -0.162523 -0.007557 0.408676 0.452051 0.187397 -0.234121 -0.398674 0.143780 -0.135805 0.450628 0.373784 -0.176572 -0.180106 0.130738 -0.016880 -0.194742 -0.007068 -0.132912 -0.075118 0.016245 0.052655 -0.130223 0.00000 1.69266818e-01 -6.05970690e-01 1.67874546e-01 3.50365065e+02 -2.80190020e+01 2.19265444e+02 -5.64405948e+00 6.38515475e+00 1.79974740e+02 -10.8315 -6.2871 -0.0008 -0.0007 0.0004 4.4451 15.4058 21.2917 42.6063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6230 21.0034 42.5879 68.5514 83.0264 115.0028 119.4359 164.8294 177.0215 209.1351 235.8453 274.5589 286.6011 291.9976 305.0047 355.4954 385.6603 415.2510 422.5701 428.0043 454.5310 469.1671 471.0036 476.6567 519.5053 541.0034 542.1878 553.8430 584.4259 600.5331 620.9627 636.2927 640.4602 689.1654 719.3493 739.1068 750.4789 757.8206 769.5886 775.0143 798.5812 802.9382 813.2798 837.2814 847.6353 859.5893 884.0628 903.8314 907.8048 932.4085 935.1599 944.2647 968.8907 977.0112 990.1125 990.9246 1022.0829 1023.9550 1040.3742 1068.4113 1094.6193 1131.0777 1138.4389 1169.8199 1173.2725 1183.4738 1197.8735 1218.7466 1237.2490 1242.6294 1265.9044 1277.8060 1296.3060 1331.1681 1343.6085 1374.4513 1400.4890 1407.9280 1427.1711 1432.4120 1437.2659 1452.0058 1468.0350 1493.3910 1527.1189 1561.8977 1577.9238 1589.7344 1600.5313 1623.8498 1639.4358 1677.2693 3109.2699 3121.5919 3125.2908 3128.5619 3128.8505 3133.0070 3144.3108 3152.8499 3163.8596 3167.5533 3169.7597 3173.5030 3564.0925 5.3470 5.9782 5.5281 7.0913 7.6227 5.7366 5.6141 5.6556 4.4613 5.9266 5.2008 4.9877 5.7452 5.4015 6.0991 4.6542 1.2532 3.9513 5.3292 4.4936 5.3471 3.1912 6.3119 2.6580 6.2065 5.5204 4.4406 4.8338 6.0264 6.2381 6.7518 3.9324 5.1770 6.1953 5.6290 5.3547 3.6456 1.3307 1.6849 2.2890 3.6163 2.4034 3.5205 1.4618 2.6087 5.8323 1.6475 4.6935 1.5087 3.7185 1.9589 1.4369 1.4411 1.3462 1.3932 1.3449 2.2749 3.2910 2.8099 2.3324 2.7191 1.5702 1.3933 1.2869 1.0791 1.5066 1.3819 2.0091 1.8110 2.1364 2.2539 2.0405 2.5287 1.9663 5.1321 1.8752 2.3991 5.8684 3.5226 5.9918 2.9240 2.7966 2.5246 3.9930 3.9898 7.4456 7.4113 5.7542 6.2188 7.1974 7.0597 12.5789 1.0911 1.0860 1.0884 1.0879 1.0887 1.0911 1.0951 1.0931 1.1003 1.0991 1.0921 1.0974 1.0659 0.0007 0.0016 0.0059 0.0196 0.0310 0.0447 0.0472 0.0905 0.0824 0.1527 0.1704 0.2215 0.2780 0.2713 0.3343 0.3465 0.1098 0.4014 0.5607 0.4850 0.6509 0.4139 0.8250 0.3558 0.9869 0.9520 0.7691 0.8736 1.2127 1.3255 1.5339 0.9380 1.2512 1.7336 1.7162 1.7235 1.2098 0.4502 0.5879 0.8101 1.3588 0.9129 1.3720 0.6038 1.1043 2.5390 0.7587 2.2590 0.7326 1.9047 1.0093 0.7549 0.7971 0.7571 0.8047 0.7781 1.4002 2.0330 1.7919 1.5686 1.9196 1.1835 1.0639 1.0376 0.8752 1.2432 1.1683 1.7583 1.6334 1.9437 2.1281 1.9630 2.5036 2.0529 5.4587 2.0872 2.7724 6.8538 4.2274 7.2434 3.5588 3.4739 3.2057 5.2468 5.4821 10.7017 10.8721 8.5680 9.3861 11.1820 11.1796 20.8496 6.2151 6.2350 6.2638 6.2737 6.2793 6.3100 6.3793 6.4022 6.4895 6.4974 6.4652 6.5115 7.9775 0.3035 1.9662 2.2365 0.8495 0.3081 0.8118 0.5404 1.3408 3.6909 0.4440 0.6370 0.6605 0.5271 5.7267 0.4617 10.8031 106.7938 4.0104 3.8001 4.7542 8.5677 0.1743 17.8104 36.4060 9.3520 3.3946 2.3445 2.4509 12.0939 2.3328 3.2492 7.5816 6.6304 4.0846 13.3797 3.2174 10.9988 45.6064 28.5117 11.4571 16.1845 29.4780 26.4934 33.7026 58.3697 20.1068 24.9470 4.6939 0.1819 304.5652 109.5270 0.4414 10.4443 0.8007 1.9215 0.0061 6.8699 51.1283 113.3988 87.3391 263.5375 118.6549 17.4303 92.8003 2.7420 169.6549 68.7858 2.3935 24.5591 23.8892 31.9482 15.7793 11.8116 41.0174 4.7984 50.3188 8.4420 19.4349 0.7029 8.0361 16.9128 50.9327 13.7894 33.9284 25.9723 27.1617 8.0803 5.5435 23.8439 9.9797 74.3256 329.2845 16.3455 5.1919 9.5744 2.1694 0.2426 14.3901 31.3314 27.2555 36.6317 32.2427 0.4054 9.0403 39.9892 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 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