Gaussian 09 GINC-KIMIK2064 CBGUSER 000182111 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,19,16,17,12,13,14,15,10,11,6,7,4,5,8,9,20,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:40O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s6;s7;s8s12;s9s13;s4;s5;s6;s7;s1s2s3;s16;s17;s18s21;s19s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10075.inp" -scrdir="/scratch/" chk=000182111.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000182111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 20 8 20 35 9 20 36 6 10 16 7 11 17 12 18 13 19 10 14 11 15 25 26 14 27 15 28 29 30 21 31 22 32 23 33 24 34 23 37 24 38 39 40 1.2157 1.4333 1.4206 1.0215 1.4333 1.4206 1.0215 1.4199 1.4264 1.4328 1.4199 1.4263 1.4328 1.431 1.43 1.431 1.43 1.3856 1.4311 1.3856 1.431 1.0864 1.0864 1.37 1.0913 1.37 1.0913 1.0964 1.0964 1.3722 1.0881 1.3722 1.0881 1.3726 1.0893 1.3726 1.0893 1.4259 1.0894 1.4259 1.0894 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 20 9 9 20 6 6 10 7 7 11 4 4 12 5 5 13 2 2 10 3 3 11 4 4 8 5 5 9 6 6 14 7 7 15 8 8 12 9 9 13 4 4 21 5 5 22 6 6 23 7 7 24 1 1 2 16 16 23 17 17 24 18 18 21 19 19 22 2 2 2 3 3 3 4 4 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 20 35 35 20 36 36 10 16 16 11 17 17 12 18 18 13 19 19 10 14 14 11 15 15 8 25 25 9 26 26 14 27 27 15 28 28 12 29 29 13 30 30 21 31 31 22 32 32 23 33 33 24 34 34 2 3 3 23 37 37 24 38 38 21 39 39 22 40 40 125.2722 115.2377 119.4901 125.2622 115.2428 119.495 119.5692 119.0431 121.3877 119.5696 119.0428 121.3876 118.952 119.3125 121.7355 118.9524 119.312 121.7356 117.2634 121.9184 120.8183 117.2662 121.913 120.8208 119.8849 118.2377 121.8774 119.883 118.2409 121.8761 121.2293 118.582 120.1886 121.2287 118.5844 120.1869 119.5463 119.6503 120.8034 119.5454 119.6495 120.8051 120.3451 118.7121 120.9428 120.3454 118.7099 120.9447 120.4658 118.6514 120.8827 120.4663 118.649 120.8847 123.7167 123.7096 112.5736 120.5848 120.8019 118.6134 120.5848 120.8039 118.6113 120.2488 120.9757 118.7756 120.2488 120.9777 118.7736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 35 35 8 8 35 35 20 20 36 36 9 9 36 36 10 10 16 16 6 6 16 16 6 6 10 10 11 11 17 17 7 7 17 17 7 7 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 13 13 2 2 14 14 2 2 10 10 3 3 15 15 3 3 11 11 6 6 27 27 7 7 28 28 4 4 31 31 5 5 32 32 6 6 33 33 7 7 34 34 16 16 37 37 17 17 38 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 8 8 8 8 20 20 20 20 9 9 9 9 20 20 20 20 6 6 6 6 10 10 10 10 16 16 16 16 7 7 7 7 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 14 10 14 1 3 1 3 11 15 11 15 1 2 1 2 12 18 12 18 8 25 8 25 21 31 21 31 13 19 13 19 9 26 9 26 22 32 22 32 14 27 14 27 23 33 23 33 15 28 15 28 24 34 24 34 4 25 4 25 12 29 12 29 5 26 5 26 13 30 13 30 8 29 8 29 9 30 9 30 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 18 39 18 39 19 40 19 40 179.977 -0.0281 -0.0164 179.9786 0.0037 -179.9971 179.9967 -0.004 -179.9661 0.036 0.0191 -179.9788 -0.0045 179.9963 -179.9891 0.0117 -0.0031 179.9969 179.9985 -0.0015 0.0025 -179.9997 -179.9991 -0.0013 0.0003 -179.9979 -179.9981 0.0037 -0.0028 179.9975 179.9979 -0.0018 0.0005 179.9982 179.9997 -0.0026 0.0011 -179.9977 -179.9982 0.003 0.0007 -179.997 -179.9993 0.0029 0.0022 -179.9995 -179.9978 0.0005 0.0018 -179.9962 -179.9986 0.0034 0.0013 -179.9997 -179.9983 0.0006 179.9956 -0.0021 0.0006 -179.9971 -179.9978 0.0036 -0.003 179.9984 -179.9949 0.0074 0.003 -179.9947 179.9938 -0.0082 -0.004 179.994 0.0024 -179.9991 -180.0 -0.0014 0.0016 -179.9965 179.9996 0.0015 0.0003 -179.998 179.9984 0.0001 0.0 -179.9991 179.9988 -0.0003 -0.0016 179.9998 -179.9999 0.0016 -0.0002 -179.9997 -179.9991 0.0013 0.0004 179.999 179.9987 -0.0027 -0.0005 179.9991 179.9986 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 11675 LenP2D= 36919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01251 0.01252 0.01337 0.01338 0.01419 0.01419 0.01419 0.01709 0.01710 0.01723 0.01723 0.01728 0.01728 0.01741 0.01741 0.01892 0.01893 0.01937 0.01937 0.01941 0.01941 0.02008 0.02008 0.02054 0.02054 0.02069 0.02069 0.02097 0.02097 0.02100 0.02100 0.02168 0.02168 0.02214 0.02214 0.02271 0.02272 0.14157 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16100 0.21986 0.22000 0.22000 0.22015 0.22289 0.22301 0.22691 0.23246 0.23378 0.23514 0.24365 0.24379 0.24746 0.24749 0.24871 0.25000 0.25001 0.33912 0.34082 0.34617 0.34666 0.34763 0.34865 0.34887 0.34888 0.34895 0.34997 0.35025 0.35030 0.35035 0.35237 0.35371 0.36857 0.37074 0.38542 0.38660 0.38676 0.39159 0.39202 0.39708 0.39853 0.40519 0.41035 0.41133 0.41164 0.41676 0.41839 0.42280 0.42365 0.44075 0.44095 0.46771 0.46854 0.48525 0.48539 0.49707 0.49821 0.49903 0.50391 0.53299 0.85334 RFO step: Lambda=-7.74700222D-06. 1 2 3 0.00192448 0.00000207 0.00000000 0.00000066 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.38815 2.68855 2.66152 1.93174 2.68854 2.66151 1.93174 2.73861 2.69996 2.71413 2.73861 2.69996 2.71413 2.70837 2.70865 2.70837 2.70865 2.65575 2.71831 2.65575 2.71830 2.07793 2.07793 2.63417 2.07251 2.63417 2.07251 2.06103 2.06104 2.63965 2.07339 2.63965 2.07339 2.64080 2.07286 2.64079 2.07286 2.70816 2.07096 2.70816 2.07096 2.07045 2.07045 2.23821 1.99228 2.05269 2.23818 1.99230 2.05271 2.07807 2.07392 2.13120 2.07807 2.07392 2.13120 2.06518 2.08092 2.13708 2.06518 2.08092 2.13708 2.05235 2.13961 2.09123 2.05237 2.13958 2.09123 2.11633 2.06871 2.09815 2.11632 2.06871 2.09815 2.13018 2.07266 2.08035 2.13018 2.07266 2.08034 2.08539 2.07647 2.12133 2.08539 2.07647 2.12132 2.10608 2.07764 2.09947 2.10608 2.07764 2.09947 2.10724 2.07398 2.10197 2.10724 2.07397 2.10197 2.16760 2.16756 1.94803 2.10239 2.09664 2.08416 2.10239 2.09664 2.08415 2.09582 2.10088 2.08648 2.09582 2.10088 2.08648 3.14149 -0.00013 -0.00010 3.14148 0.00002 -3.14155 -3.14158 0.00003 -3.14148 0.00015 0.00006 -3.14150 -0.00001 3.14156 -3.14155 0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00003 3.14157 3.14157 -0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 3.14154 -0.00005 -0.00003 3.14156 -3.14155 0.00007 0.00002 -3.14155 -3.14153 0.00006 0.00003 -3.14157 3.14155 -0.00008 0.00000 3.14155 0.00000 3.14157 -3.14159 -0.00002 -0.00002 -3.14157 3.14159 0.00004 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00087 0.00033 -0.00048 0.00011 0.00034 -0.00047 0.00011 -0.00014 -0.00003 -0.00021 -0.00014 -0.00003 -0.00021 -0.00012 -0.00021 -0.00012 -0.00021 -0.00029 -0.00010 -0.00029 -0.00010 -0.00025 -0.00025 -0.00055 -0.00011 -0.00055 -0.00011 0.00002 0.00001 -0.00025 -0.00020 -0.00025 -0.00020 -0.00031 -0.00015 -0.00031 -0.00015 -0.00055 -0.00013 -0.00055 -0.00013 -0.00014 -0.00014 -0.00007 0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00012 -0.00013 0.00025 -0.00012 -0.00013 0.00025 -0.00001 -0.00011 0.00012 -0.00001 -0.00011 0.00013 -0.00009 0.00009 0.00000 -0.00011 0.00011 0.00000 0.00003 0.00009 -0.00012 0.00004 0.00009 -0.00013 0.00010 -0.00004 -0.00006 0.00010 -0.00004 -0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00014 0.00001 -0.00015 0.00014 0.00001 -0.00015 0.00014 0.00004 -0.00018 0.00014 0.00004 -0.00018 -0.00015 -0.00013 0.00028 -0.00002 -0.00008 0.00011 -0.00002 -0.00008 0.00011 -0.00002 -0.00010 0.00012 -0.00002 -0.00010 0.00012 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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0.00002 -0.00051 0.00050 0.00001 -0.00051 -0.00020 -0.00047 0.00067 -0.00020 -0.00047 0.00067 0.00078 0.00034 -0.00112 0.00078 0.00034 -0.00112 0.00077 0.00055 -0.00131 0.00077 0.00055 -0.00131 -0.00084 -0.00076 0.00159 -0.00024 -0.00076 0.00100 -0.00025 -0.00076 0.00100 -0.00022 -0.00087 0.00109 -0.00022 -0.00087 0.00109 0.00005 0.00006 0.00003 0.00004 0.00003 -0.00012 0.00006 -0.00009 -0.00006 -0.00010 -0.00001 -0.00005 -0.00003 0.00012 -0.00008 0.00007 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00007 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38974 2.68923 2.65989 1.93207 2.68925 2.65990 1.93207 2.73863 2.69976 2.71341 2.73863 2.69975 2.71341 2.70791 2.70795 2.70791 2.70795 2.65515 2.71799 2.65515 2.71799 2.07723 2.07723 2.63300 2.07218 2.63300 2.07218 2.06108 2.06107 2.63921 2.07278 2.63921 2.07278 2.64022 2.07241 2.64022 2.07241 2.70649 2.07057 2.70649 2.07057 2.07002 2.07002 2.23793 1.99262 2.05263 2.23799 1.99259 2.05260 2.07753 2.07334 2.13232 2.07753 2.07334 2.13232 2.06510 2.08042 2.13767 2.06509 2.08042 2.13767 2.05201 2.14001 2.09117 2.05198 2.14005 2.09116 2.11671 2.06951 2.09697 2.11671 2.06950 2.09697 2.13068 2.07267 2.07984 2.13068 2.07267 2.07984 2.08519 2.07600 2.12200 2.08519 2.07600 2.12199 2.10686 2.07797 2.09835 2.10686 2.07797 2.09835 2.10800 2.07452 2.10066 2.10800 2.07452 2.10066 2.16676 2.16681 1.94962 2.10215 2.09588 2.08516 2.10215 2.09588 2.08516 2.09560 2.10001 2.08757 2.09560 2.10002 2.08757 3.14154 -0.00006 -0.00007 3.14151 0.00005 3.14151 -3.14152 -0.00006 -3.14154 0.00005 0.00005 -3.14154 -0.00004 -3.14151 3.14155 0.00009 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14157 -0.00002 -0.00001 3.14158 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00001 -0.00001 3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000871 0.000145 0.007817 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.071352e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 24 20 8 20 35 9 20 36 6 10 16 7 11 17 12 18 13 19 10 14 11 15 25 26 14 27 15 28 29 30 21 31 22 32 23 33 24 34 23 37 24 38 39 40 1.2638 1.4227 1.4084 1.0222 1.4227 1.4084 1.0222 1.4492 1.4288 1.4363 1.4492 1.4288 1.4363 1.4332 1.4334 1.4332 1.4334 1.4054 1.4385 1.4054 1.4385 1.0996 1.0996 1.3939 1.0967 1.3939 1.0967 1.0907 1.0907 1.3968 1.0972 1.3968 1.0972 1.3974 1.0969 1.3974 1.0969 1.4331 1.0959 1.4331 1.0959 1.0956 1.0956 -DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 20 9 9 20 6 6 10 7 7 11 4 4 12 5 5 13 2 2 10 3 3 11 4 4 8 5 5 9 6 6 14 7 7 15 8 8 12 9 9 13 4 4 21 5 5 22 6 6 23 7 7 24 1 1 2 16 16 23 17 17 24 18 18 21 19 19 22 2 2 2 3 3 3 4 4 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 20 35 35 20 36 36 10 16 16 11 17 17 12 18 18 13 19 19 10 14 14 11 15 15 8 25 25 9 26 26 14 27 27 15 28 28 12 29 29 13 30 30 21 31 31 22 32 32 23 33 33 24 34 34 2 3 3 23 37 37 24 38 38 21 39 39 22 40 40 128.2399 114.1494 117.6107 128.238 114.1506 117.6115 119.0646 118.8268 122.1086 119.0647 118.8268 122.1085 118.3261 119.2281 122.4458 118.3262 119.2281 122.4457 117.5909 122.5906 119.8185 117.5921 122.5891 119.8188 121.2565 118.5283 120.2151 121.2562 118.5285 120.2153 122.0503 118.7545 119.1951 122.0501 118.7549 119.195 119.4839 118.973 121.5431 119.484 118.9731 121.5429 120.6695 119.0398 120.2906 120.6695 119.0397 120.2908 120.7359 118.8302 120.434 120.7358 118.83 120.4342 124.1941 124.1921 111.6138 120.4581 120.1286 119.4133 120.4582 120.1287 119.4131 120.0816 120.3717 119.5467 120.0817 120.3718 119.5465 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 20 20 35 35 8 8 35 35 20 20 36 36 9 9 36 36 10 10 16 16 6 6 16 16 6 6 10 10 11 11 17 17 7 7 17 17 7 7 11 11 4 4 18 18 4 4 12 12 5 5 19 19 5 5 13 13 2 2 14 14 2 2 10 10 3 3 15 15 3 3 11 11 6 6 27 27 7 7 28 28 4 4 31 31 5 5 32 32 6 6 33 33 7 7 34 34 16 16 37 37 17 17 38 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 8 8 8 8 20 20 20 20 9 9 9 9 20 20 20 20 6 6 6 6 10 10 10 10 16 16 16 16 7 7 7 7 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 14 10 14 1 3 1 3 11 15 11 15 1 2 1 2 12 18 12 18 8 25 8 25 21 31 21 31 13 19 13 19 9 26 9 26 22 32 22 32 14 27 14 27 23 33 23 33 15 28 15 28 24 34 24 34 4 25 4 25 12 29 12 29 5 26 5 26 13 30 13 30 8 29 8 29 9 30 9 30 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 18 39 18 39 19 40 19 179.994 -0.0072 -0.0055 179.9933 0.0012 180.0025 -179.9993 0.002 -179.9933 0.0088 0.0034 -179.9945 -0.0008 -180.0021 180.0026 0.0014 0.0006 -179.9995 -179.9995 0.0003 0.0007 -179.9993 -179.9992 0.0008 -0.0002 179.9996 179.9997 -0.0005 0.0005 180.0006 -180.0 0.0001 -0.0018 179.9986 179.9988 -0.0008 0.0001 179.9998 -180.0005 -0.0008 -0.001 179.999 179.9992 -0.0008 -0.0004 180.0 -180.0006 -0.0002 0.0009 -179.9999 -179.9992 0.0001 -0.0002 179.9999 -180.0001 0.0 179.9971 -0.0029 -0.0017 179.9983 -179.9975 0.0038 0.0013 -179.9974 -179.9963 0.0032 0.0017 -179.9988 179.9977 -0.0047 -0.0002 179.9975 0.0 179.9987 180.0 -0.0013 -0.0011 -179.9987 -180.0003 0.0021 0.0001 -180.0002 180.0003 0.0 -0.0001 179.9997 -179.9998 0.0 0.0002 180.0002 179.9999 -0.0002 0.0002 180.0002 180.0001 0.0001 -0.0001 -180.0 -179.9999 0.0002 0.0 -180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 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3.453840 13.607868 2.500903 8.918989 5.618576 11.570449 6.009453 9.155926 0.000000 7.123012 7.189750 5.033918 10.758407 2.190100 11.471914 3.476209 8.612329 4.139872 9.331726 2.739786 10.850267 4.661380 9.479205 4.938398 11.641531 1.097189 12.902934 3.938810 6.433362 13.018967 2.168188 13.607911 3.453842 8.919002 2.500901 11.570549 5.618580 9.156035 6.009454 11.310137 0.000000 6.974248 6.341536 8.521653 3.475924 12.186302 2.184960 12.318287 4.930711 9.718140 4.662037 10.935379 2.742504 11.205576 4.132042 9.877954 3.938519 13.441673 1.096908 13.669019 7.182413 3.451707 14.647487 2.170026 14.755949 5.617558 11.030982 2.513125 11.494215 4.844135 9.063214 5.035709 13.514920 0.000000 6.974070 8.521600 6.341519 12.186253 3.475926 12.318262 2.184959 9.718088 4.930705 10.935316 4.662037 11.205564 2.742500 9.877934 4.132039 13.441612 3.938522 13.669000 1.096908 7.182337 14.647439 3.451709 14.755920 2.170027 11.030900 5.617559 11.494228 2.513126 9.063211 4.844133 13.514845 5.035711 13.907318 0.000000 3.244602 1.022233 2.434650 3.938457 6.005690 4.771354 6.701568 2.063758 3.850506 2.511388 4.588155 4.510286 6.174910 3.382600 4.855059 4.894370 6.988779 6.174910 8.130320 2.088808 6.239636 8.334688 6.790979 8.844061 2.275649 4.331192 5.484454 7.002486 3.745450 4.782188 4.776511 6.820353 6.919237 8.776089 0.000000 3.244590 2.434660 1.022234 6.005667 3.938493 6.701578 4.771375 3.850519 2.063767 4.588123 2.511427 6.174952 4.510291 4.855117 3.382588 6.988727 4.894418 8.130326 6.174936 2.088812 8.334647 6.239679 8.844045 6.791013 4.331121 2.275707 7.002549 5.484449 4.782280 3.745423 6.820278 4.776567 8.776115 6.919253 2.095588 0.000000 8.862084 7.087816 9.371519 3.456344 13.046088 3.944159 13.639641 5.909857 10.783245 4.668911 11.632013 5.376936 12.878045 6.208109 11.485727 2.165395 14.010185 3.438109 15.072005 8.417658 1.095906 15.370788 2.190291 15.871840 4.826239 11.306611 6.000320 13.488346 7.283451 11.005163 2.500332 13.737406 4.349047 15.597364 7.044127 9.133856 0.000000 8.861973 9.371549 7.087826 13.046112 3.456344 13.639684 3.944158 10.783280 5.909854 11.632031 4.668909 12.878104 5.376934 11.485788 6.208106 14.010191 2.165395 15.072048 3.438108 8.417640 15.370801 1.095906 15.871870 2.190290 11.306612 4.826239 13.488423 6.000323 11.005242 7.283451 13.737398 2.500335 15.597422 4.349047 9.133914 7.044178 16.132833 0.000000 8.808418 7.598306 9.918070 3.951436 13.663445 3.456049 14.008578 6.210301 11.247720 5.379968 12.314439 4.677023 13.034629 5.912391 11.657774 3.441491 14.797407 2.168303 15.410820 8.719977 2.191519 16.090594 1.095632 16.381074 5.996766 12.205681 4.843346 13.461542 6.842195 10.972491 4.349478 14.702579 2.507043 15.774238 7.886400 9.936911 2.511595 16.960631 0.000000 8.808265 9.918056 7.598302 13.663429 3.951436 14.008584 3.456049 11.247708 6.210296 12.314413 5.379966 13.034648 4.677022 11.657790 5.912389 14.797377 3.441489 15.410829 2.168303 8.719927 16.090574 2.191518 16.381072 1.095632 12.205638 5.996765 13.461583 4.843351 10.972524 6.842195 14.702535 4.349477 15.774264 2.507047 9.936926 7.886435 16.960600 2.511589 17.439863 0.000000 1.2143934 0.0675184 0.0639622 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= 246 246 246 247 247 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 80752 LenC2= 11607 LenP2D= 36626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.885821858680 -992.850060883460 0.035760975220 -993.159422724086 -0.309361840626 -993.153314848589 0.006107875497 -993.262901748407 -0.109586899817 -993.289196705621 -0.026294957214 -993.290246871880 -0.001050166259 -993.290536510227 -0.000289638347 -993.290562633128 -0.000026122901 -993.290660565043 -0.000097931915 -993.290671864984 -0.000011299941 -993.290669804392 0.000002060592 -993.290672557586 -0.000002753193 -993.290672632552 -0.000000074966 -993.290672633633 -0.000000001081 -993.290672633782 -0.000000000149 -993.290672633786 -0.000000000004 -993.290672634 17 9.891495541745e+02 -5.725475041230e+03 2.035583538965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. -5.10385113e-04 -1.34919973e+00 7.42124861e-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 37 38 39 40 8 7 7 6 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 1 1 1 -0.000035230 0.065550433 -0.000034239 0.002532007 0.008203588 -0.000004972 -0.002544104 0.008189485 -0.000006914 0.003254865 -0.017147802 0.000000415 -0.003229681 -0.017152114 0.000002963 -0.004159095 0.017469280 -0.000006020 0.004177067 0.017466095 0.000000595 0.021696722 -0.004360176 0.000009422 -0.021683775 -0.004387529 0.000002999 -0.012267326 0.001590521 0.000000934 0.012248240 0.001592104 -0.000002938 -0.017021542 0.001770483 -0.000001735 0.017002654 0.001774141 -0.000004808 0.018151892 0.006691642 0.000002333 -0.018111641 0.006724257 0.000005571 0.014930534 -0.003442431 0.000005338 -0.014952110 -0.003441697 0.000000441 0.012055463 0.010065052 0.000003815 -0.012079759 0.010069298 -0.000000218 -0.000015243 -0.073508352 0.000038804 -0.016662196 0.001518374 -0.000000838 0.016675137 0.001542151 -0.000003206 -0.014468950 -0.007965860 -0.000004177 0.014474456 -0.007987298 -0.000000506 0.002975916 -0.007199757 0.000000440 -0.002971035 -0.007196480 0.000001671 -0.000194035 0.003300536 -0.000001352 0.000197135 0.003299999 0.000001165 -0.003451219 -0.004570780 -0.000001444 0.003468400 -0.004570361 0.000000566 0.000705086 -0.005832223 -0.000000011 -0.000701562 -0.005832877 0.000000888 -0.001010101 0.004742051 -0.000001438 0.001012047 0.004740786 0.000000382 0.001219827 0.000357281 -0.000001013 -0.001218718 0.000358763 -0.000000538 -0.002786840 -0.003589040 -0.000000873 0.002786777 -0.003591626 0.000000011 -0.004527325 0.002378258 -0.000000659 0.004527262 0.002381825 -0.000000856 0.073508352 0.011623123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.300415778390 -993.301619948435 -0.001204170045 -993.301437970350 0.000181978085 -993.301651676204 -0.000213705853 -993.301663637523 -0.000011961319 -993.301643301179 0.000020336344 -993.301653285188 -0.000009984009 -993.301650416635 0.000002868553 -993.301653699306 -0.000003282671 -993.301653798465 -0.000000099159 -993.301653800272 -0.000000001807 -993.301653800364 -0.000000000092 -993.301653800376 -0.000000000012 -993.301653800 13 9.882359809071e+02 -5.692234987378e+03 2.019399440437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745773 -14.053715 -14.053707 -10.047510 -9.963002 -9.962998 -9.920810 -9.920808 -9.915233 -9.915231 -9.911162 -9.911158 -9.908241 -9.908239 -9.908167 -9.908163 -9.907038 -9.907036 -9.906661 -9.906659 -9.905979 -9.905977 -9.903296 -9.903290 -0.977484 -0.885771 -0.865285 -0.795797 -0.791511 -0.750185 -0.739233 -0.705924 -0.702664 -0.683813 -0.667806 -0.658749 -0.651448 -0.601199 -0.578122 -0.577418 -0.558120 -0.546593 -0.544458 -0.533143 -0.516075 -0.500566 -0.474445 -0.462142 -0.461154 -0.450559 -0.441674 -0.411628 -0.411426 -0.407570 -0.399676 -0.398108 -0.384003 -0.380298 -0.380148 -0.372998 -0.372270 -0.365755 -0.360915 -0.355955 -0.349036 -0.333977 -0.333578 -0.323212 -0.308222 -0.306202 -0.301436 -0.293995 -0.293057 -0.267759 -0.265301 -0.251344 -0.249488 -0.224736 -0.214714 -0.208169 -0.191880 -0.182243 -0.074418 -0.069066 -0.049574 -0.035105 -0.013875 -0.011086 0.002763 0.010789 0.053660 0.060508 0.068211 0.087980 0.101036 0.105199 0.110062 0.115020 0.117670 0.127977 0.129115 0.129315 0.131605 0.131919 0.137049 0.137241 0.148679 0.159509 0.170751 0.181826 0.183842 0.201748 0.209049 0.209056 0.214186 0.223998 0.228037 0.231882 0.235101 0.242563 0.244515 0.253878 0.258447 0.259997 0.262728 0.265692 0.267107 0.271572 0.278306 0.296825 0.297966 0.298424 0.302503 0.302761 0.312753 0.314228 0.331478 0.334040 0.345756 0.348207 0.355537 0.356179 0.357212 0.360013 0.360167 0.360913 0.365249 0.368827 0.373138 0.373735 0.376351 0.386613 0.393071 0.397919 0.402583 0.404895 0.405518 0.406404 0.407331 0.411243 0.411604 0.415324 0.419651 0.422621 0.424038 0.428053 0.438631 0.455049 0.456929 0.464159 0.474614 0.482579 0.485576 0.497557 0.500889 0.503030 0.529201 0.533404 0.541208 0.555069 0.566039 0.567615 0.567639 0.585989 0.592275 0.605582 0.619027 0.621723 0.624974 0.634202 0.641634 0.657434 0.666888 0.690480 0.690756 0.705432 0.714200 0.735497 0.760757 0.764428 0.773428 0.780887 0.791359 0.801453 0.810766 0.818314 0.861043 0.870383 0.892526 0.902336 0.917647 0.927989 0.943435 0.962440 0.965954 0.974581 0.978381 0.984462 0.999467 1.004513 1.022949 1.027613 1.035420 1.041903 1.070875 1.076965 1.103971 1.118208 1.142340 1.148288 1.161555 1.183129 1.184696 1.229662 1.237970 1.252772 1.291892 1.293410 1.340307 1.349571 1.365716 1.366602 1.415129 1.451736 1.470768 1.494633 1.536171 1.740640 22.250907 22.287057 22.400021 22.468831 22.470445 22.558936 22.563681 22.568470 22.568520 22.585347 22.587283 22.675688 22.676729 22.692544 22.692570 22.741207 22.745699 22.761535 22.765871 22.787310 22.790681 31.461866 31.517856 41.550013 29.117211 22.044450 22.045480 15.959767 15.956872 15.957067 15.953871 15.953903 15.953614 15.953631 15.953068 15.953484 15.955742 15.955816 15.954097 15.954212 15.954662 15.954670 15.954514 15.954592 15.956132 15.956143 15.953996 15.954075 2.335545 2.221787 1.921100 1.501375 1.518888 1.550143 1.568296 1.605136 1.601424 1.665596 1.692774 1.638014 1.680358 1.713887 1.448759 1.504422 1.645231 1.447447 1.380105 1.544034 1.480841 1.530579 1.630611 1.143847 1.142479 1.335409 1.348072 1.294089 1.437120 1.372305 1.309567 1.355749 1.370387 1.419400 1.860441 1.265775 1.325569 1.390681 1.004171 1.831130 0.977719 1.358718 1.360045 1.136712 1.540545 1.523390 1.267625 1.408291 1.412334 1.159025 1.302138 1.177078 1.388988 2.418775 1.331089 1.260145 1.360770 1.440993 1.449558 1.410898 1.611479 1.531211 1.458095 1.391789 2.002902 1.275226 1.699322 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-0.000066945 -0.000172685 0.000000060 0.000067165 -0.000172709 0.000000036 0.000028290 -0.000107838 -0.000000578 -0.000027478 -0.000106871 -0.000000156 0.000154833 0.000023343 0.000000124 -0.000154973 0.000023126 -0.000000081 0.000163118 0.000068260 0.000000041 -0.000163133 0.000068467 -0.000000065 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,18,19,16,17,12,13,14,15,10,11,6,7,4,5,8,9,20,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:40O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s6;s7;s8s12;s9s13;s4;s5;s6;s7;s1s2s3;s16;s17;s18s21;s19s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000182111 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,19,16,17,12,13,14,15,10,11,6,7,4,5,8,9,20,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:40O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s6;s7;s8s12;s9s13;s4;s5;s6;s7;s1s2s3;s16;s17;s18s21;s19s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10554.inp" -scrdir="/scratch/" chk=000182111-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 000182111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001614 0.000250 0.006550 0.001922 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.290272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.2979391268 272 640 272 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,18,19,16,17,12,13,14,15,10,11,6,7,4,5,8,9,20,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:40O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s6;s7;s8s12;s9s13;s4;s5;s6;s7;s1s2s3;s16;s17;s18s21;s19s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362477 0.000000 2.362450 2.329935 0.000000 5.406085 3.746125 6.073618 0.000000 5.405977 6.073623 3.746127 9.809462 0.000000 5.355750 4.284640 6.555907 1.449209 10.284073 0.000000 5.355601 6.555877 4.284628 10.284045 1.449210 10.567518 0.000000 3.000112 1.422722 3.711233 2.469835 7.454257 2.862723 7.841133 0.000000 3.000028 3.711218 1.422715 7.454244 2.469832 7.841157 2.862717 5.042659 0.000000 4.384414 2.418941 4.716338 1.428757 8.429552 2.480585 8.972315 1.405360 6.119911 0.000000 4.384344 4.716360 2.418952 8.429562 1.428755 8.972357 2.480585 6.119942 1.405363 7.035665 0.000000 4.245485 3.765022 5.826821 2.474942 9.454482 1.433209 9.578620 2.446638 6.984828 2.823364 8.227379 0.000000 4.245318 5.826762 3.765002 9.454433 2.474943 9.578602 1.433207 6.984776 2.446635 8.227310 2.823367 8.487869 0.000000 2.903888 2.509578 4.447991 2.862108 8.060545 2.473357 8.202792 1.438467 5.590886 2.460627 6.839582 1.393943 7.146575 0.000000 2.903731 4.447923 2.509549 8.060494 2.862106 8.202777 2.473355 5.590832 1.438460 6.839508 2.460628 7.146583 1.393945 5.788321 0.000000 6.779451 4.925511 7.206333 1.436255 10.888597 2.483993 11.474819 3.792205 8.617891 2.507114 9.478519 3.783134 10.729161 4.298084 9.338952 0.000000 6.779355 7.206361 4.925521 10.888617 1.436256 11.474863 2.483994 8.617926 3.792204 9.478532 2.507112 10.729224 3.783135 9.339020 4.298083 11.876180 0.000000 6.694937 5.717388 7.986822 2.486622 11.709952 1.433356 11.962970 4.295888 9.260975 3.785789 10.404163 2.512542 10.936687 3.791070 9.572681 2.841619 12.907433 0.000000 6.694778 7.986790 5.717378 11.709922 2.486624 11.962964 1.433356 9.260947 4.295883 10.404119 3.785790 10.936696 2.512539 9.572686 3.791069 12.907388 2.841621 13.348269 0.000000 1.263752 1.408417 1.408411 5.007605 5.007577 5.298090 5.298032 2.547211 2.547179 3.769073 3.769066 4.461269 4.461192 3.071094 3.071013 6.268174 6.268161 6.714777 6.714717 0.000000 7.841721 6.178400 8.492372 2.461847 12.206041 2.848337 12.731245 4.931648 9.889086 3.778058 10.806733 4.281037 11.916272 5.136388 10.522335 1.396843 13.228411 2.452396 14.159878 7.466967 0.000000 7.841601 8.492387 6.178404 12.206050 2.461846 12.731276 2.848336 9.889106 4.931643 10.806735 3.778054 11.916320 4.281034 10.522385 5.136384 13.228403 1.396841 14.159911 2.452396 7.466939 14.570306 0.000000 7.807906 6.516095 8.840186 2.855903 12.586305 2.460651 12.958591 5.138673 10.180771 4.284360 11.230602 3.783788 12.013811 4.934001 10.630525 2.456501 13.709520 1.397449 14.367251 7.663106 1.433096 15.007934 0.000000 7.807760 8.840175 6.516091 12.586291 2.855903 12.958601 2.460650 10.180764 5.138667 11.230579 4.284358 12.013835 3.783784 10.630548 4.933998 13.709491 2.456502 14.367263 1.397448 7.663058 15.007916 1.433097 15.317732 0.000000 4.903776 2.636049 4.695467 2.179702 8.265582 3.471311 8.973904 2.177043 6.116982 1.099595 6.841248 3.922949 8.390077 3.461582 7.035080 2.728842 9.187418 4.662861 10.404013 4.042362 4.119360 10.554148 4.919622 11.111568 0.000000 4.903744 4.695526 2.636075 8.265618 2.179702 8.973969 3.471312 6.117047 2.177046 6.841280 1.099594 8.390169 3.922952 7.035182 3.461581 9.187427 2.728842 10.404076 4.662862 4.042385 10.554166 4.119358 11.111610 4.919621 6.480380 0.000000 4.672391 4.657509 6.539778 3.466857 10.037591 2.183844 10.017992 3.440265 7.579602 3.920084 8.888777 1.096723 8.830726 2.153440 7.549636 4.663201 11.365505 2.741047 11.325108 5.137199 4.921908 12.490979 4.131780 12.475243 5.019672 9.155199 0.000000 4.672200 6.539693 4.657481 10.037517 3.466861 10.017947 2.183847 7.579521 3.440259 8.888684 3.920086 8.830696 1.096723 7.549593 2.153439 11.365420 4.663205 11.325074 2.741051 5.137104 12.490911 4.921911 12.475197 4.131782 9.155086 5.019674 9.045693 0.000000 2.173031 2.744017 4.166552 3.952531 7.550500 3.467538 7.523920 2.186005 5.104359 3.439375 6.443140 2.173306 6.366665 1.090651 5.060742 5.388624 8.896331 4.683218 8.845917 2.763321 6.204847 9.998709 5.912045 9.978953 4.351266 6.802623 2.499627 6.664273 0.000000 2.172844 4.166450 2.743981 7.550424 3.952532 7.523883 3.467538 5.104271 2.186003 6.443038 3.439378 6.366649 2.173308 5.060711 1.090654 8.896243 5.388626 8.845893 4.683217 2.763217 9.998641 6.204845 9.978913 5.912043 6.802495 4.351268 6.664297 2.499623 4.219087 0.000000 7.123082 5.033900 7.189697 2.190100 10.758367 3.476208 11.471852 4.139873 8.612270 2.739789 9.331690 4.661379 10.850186 4.938400 9.479116 1.097189 11.641513 3.938807 12.902875 6.433357 2.168188 13.018943 3.453840 13.607868 2.500902 8.918989 5.618576 11.570449 6.009453 9.155926 0.000000 7.123011 7.189749 5.033917 10.758406 2.190099 11.471913 3.476208 8.612329 4.139872 9.331725 2.739786 10.850267 4.661379 9.479204 4.938397 11.641531 1.097189 12.902934 3.938809 6.433362 13.018966 2.168189 13.607911 3.453842 8.919003 2.500900 11.570548 5.618579 9.156034 6.009453 11.310136 0.000000 6.974248 6.341536 8.521653 3.475924 12.186303 2.184959 12.318287 4.930711 9.718140 4.662037 10.935379 2.742504 11.205577 4.132042 9.877954 3.938519 13.441673 1.096908 13.669019 7.182413 3.451707 14.647487 2.170025 14.755949 5.617558 11.030982 2.513125 11.494216 4.844136 9.063214 5.035708 13.514919 0.000000 6.974070 8.521600 6.341518 12.186253 3.475925 12.318261 2.184958 9.718088 4.930704 10.935315 4.662036 11.205564 2.742499 9.877934 4.132039 13.441612 3.938521 13.669000 1.096908 7.182337 14.647438 3.451709 14.755919 2.170026 11.030900 5.617558 11.494227 2.513125 9.063210 4.844132 13.514844 5.035710 13.907318 0.000000 3.244602 1.022233 2.434650 3.938457 6.005690 4.771354 6.701568 2.063759 3.850506 2.511388 4.588155 4.510286 6.174910 3.382600 4.855059 4.894370 6.988779 6.174911 8.130319 2.088808 6.239636 8.334688 6.790979 8.844061 2.275650 4.331192 5.484454 7.002486 3.745450 4.782188 4.776511 6.820353 6.919237 8.776088 0.000000 3.244590 2.434660 1.022235 6.005667 3.938493 6.701579 4.771375 3.850520 2.063767 4.588124 2.511426 6.174953 4.510291 4.855117 3.382588 6.988728 4.894418 8.130327 6.174936 2.088812 8.334647 6.239679 8.844046 6.791013 4.331122 2.275707 7.002550 5.484449 4.782280 3.745423 6.820279 4.776566 8.776115 6.919252 2.095588 0.000000 8.862083 7.087816 9.371520 3.456344 13.046089 3.944159 13.639641 5.909857 10.783246 4.668912 11.632013 5.376937 12.878046 6.208110 11.485727 2.165395 14.010185 3.438109 15.072005 8.417659 1.095906 15.370788 2.190292 15.871840 4.826239 11.306612 6.000321 13.488346 7.283452 11.005164 2.500332 13.737406 4.349048 15.597364 7.044128 9.133857 0.000000 8.861973 9.371549 7.087825 13.046112 3.456344 13.639684 3.944158 10.783280 5.909853 11.632031 4.668909 12.878103 5.376934 11.485788 6.208106 14.010191 2.165394 15.072048 3.438107 8.417640 15.370801 1.095905 15.871870 2.190290 11.306612 4.826239 13.488422 6.000322 11.005241 7.283450 13.737398 2.500335 15.597421 4.349047 9.133914 7.044178 16.132833 0.000000 8.808418 7.598307 9.918070 3.951436 13.663446 3.456050 14.008579 6.210301 11.247721 5.379969 12.314439 4.677024 13.034630 5.912391 11.657774 3.441491 14.797407 2.168303 15.410821 8.719978 2.191519 16.090594 1.095633 16.381075 5.996766 12.205682 4.843346 13.461543 6.842196 10.972492 4.349478 14.702579 2.507043 15.774238 7.886401 9.936912 2.511595 16.960631 0.000000 8.808266 9.918055 7.598301 13.663429 3.951436 14.008583 3.456049 11.247709 6.210295 12.314413 5.379966 13.034648 4.677021 11.657790 5.912389 14.797377 3.441489 15.410829 2.168303 8.719926 16.090574 2.191518 16.381072 1.095633 12.205638 5.996765 13.461582 4.843350 10.972524 6.842195 14.702535 4.349478 15.774264 2.507047 9.936925 7.886434 16.960601 2.511590 17.439863 0.000000 C21H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,21,22,18,19,16,17,12,13,14,15,10,11,6,7,4,5,8,9,20,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:40O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s6;s7;s8s12;s9s13;s4;s5;s6;s7;s1s2s3;s16;s17;s18s21;s19s22;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2;s3;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2143935 0.0675184 0.0639622 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= 80752 LenC2= 11607 LenP2D= 36626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.909760265985 -992.806363361134 0.103396904851 -993.157143996949 -0.350780635815 -993.172795453949 -0.015651457000 -993.288847477365 -0.116052023416 -993.299844338439 -0.010996861073 -993.301489857913 -0.001645519475 -993.301653808615 -0.000163950702 -993.301683730967 -0.000029922352 -993.301642526766 0.000041204201 -993.301652804199 -0.000010277433 -993.301649479420 0.000003324779 -993.301653670090 -0.000004190670 -993.301653797360 -0.000000127270 -993.301653800533 -0.000000003173 -993.301653800751 -0.000000000218 -993.301653800747 0.000000000005 -993.301653801 17 9.882359827881e+02 -5.692235031830e+03 2.019399456114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.44D+03 1.89D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.13D+02 4.14D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.22D+00 1.03D-01. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.06D-04 2.54D-03. 96 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.32D-07 3.46D-05. 21 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.38D-11 2.85D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.98D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.094 0.001 241.744 0.013 -0.008 92.353 925.343 0.003 575.256 0.022 -0.024 137.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4137.300S 2017-10-26T15:44:56.000+02:00 -18.74577 -14.05371 -14.05371 -10.04751 -9.96300 -9.96300 -9.92081 -9.92081 -9.91523 -9.91523 -9.91116 -9.91116 -9.90824 -9.90824 -9.90817 -9.90816 -9.90704 -9.90704 -9.90666 -9.90666 -9.90598 -9.90598 -9.90330 -9.90329 -0.97748 -0.88577 -0.86529 -0.79580 -0.79151 -0.75018 -0.73923 -0.70592 -0.70266 -0.68381 -0.66781 -0.65875 -0.65145 -0.60120 -0.57812 -0.57742 -0.55812 -0.54659 -0.54446 -0.53314 -0.51607 -0.50057 -0.47444 -0.46214 -0.46115 -0.45056 -0.44167 -0.41163 -0.41143 -0.40757 -0.39968 -0.39811 -0.38400 -0.38030 -0.38015 -0.37300 -0.37227 -0.36575 -0.36091 -0.35596 -0.34904 -0.33398 -0.33358 -0.32321 -0.30822 -0.30620 -0.30144 -0.29399 -0.29306 -0.26776 -0.26530 -0.25134 -0.24949 -0.22474 -0.21471 -0.20817 -0.19188 -0.18224 -0.07442 -0.06907 -0.04957 -0.03511 -0.01388 -0.01109 0.00276 0.01079 0.05366 0.06051 0.06821 0.08798 0.10104 0.10520 0.11006 0.11502 0.11767 0.12798 0.12912 0.12932 0.13160 0.13192 0.13705 0.13724 0.14868 0.15951 0.17075 0.18183 0.18384 0.20175 0.20905 0.20906 0.21419 0.22400 0.22804 0.23188 0.23510 0.24256 0.24452 0.25388 0.25845 0.26000 0.26273 0.26569 0.26711 0.27157 0.27831 0.29683 0.29797 0.29842 0.30250 0.30276 0.31275 0.31423 0.33148 0.33404 0.34576 0.34821 0.35554 0.35618 0.35721 0.36001 0.36017 0.36091 0.36525 0.36883 0.37314 0.37373 0.37635 0.38661 0.39307 0.39792 0.40258 0.40489 0.40552 0.40640 0.40733 0.41124 0.41160 0.41532 0.41965 0.42262 0.42404 0.42805 0.43863 0.45505 0.45693 0.46416 0.47461 0.48258 0.48558 0.49756 0.50089 0.50303 0.52920 0.53340 0.54121 0.55507 0.56604 0.56761 0.56764 0.58599 0.59228 0.60558 0.61903 0.62172 0.62497 0.63420 0.64163 0.65743 0.66689 0.69048 0.69076 0.70543 0.71420 0.73550 0.76076 0.76443 0.77343 0.78089 0.79136 0.80145 0.81077 0.81831 0.86104 0.87038 0.89253 0.90234 0.91765 0.92799 0.94344 0.96244 0.96595 0.97458 0.97838 0.98446 0.99947 1.00451 1.02295 1.02761 1.03542 1.04190 1.07087 1.07696 1.10397 1.11821 1.14234 1.14829 1.16156 1.18313 1.18470 1.22966 1.23797 1.25277 1.29189 1.29341 1.34031 1.34957 1.36572 1.36660 1.41513 1.45174 1.47077 1.49463 1.53617 1.74064 22.25091 22.28706 22.40002 22.46883 22.47044 22.55894 22.56368 22.56847 22.56852 22.58535 22.58728 22.67569 22.67673 22.69254 22.69257 22.74121 22.74570 22.76153 22.76587 22.78731 22.79068 31.46187 31.51786 41.55001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C 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 H H H -0.282574 -0.510569 -0.510568 0.424291 0.424296 0.386605 0.386605 0.502187 0.502173 -0.679602 -0.679600 -0.425165 -0.425183 -0.357899 -0.357888 -0.422133 -0.422134 -0.411552 -0.411553 0.273639 -0.242255 -0.242255 -0.247237 -0.247238 0.221681 0.221682 0.237374 0.237374 0.309180 0.309188 0.234106 0.234106 0.241088 0.241088 0.290140 0.290141 0.226531 0.226531 0.227700 0.227700 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 N N C C C C C C C C C C C C C C C C C C C C C -0.282574 -0.220428 -0.220427 0.424291 0.424296 0.386605 0.386605 0.502187 0.502173 -0.457922 -0.457918 -0.187791 -0.187809 -0.048719 -0.048700 -0.188027 -0.188028 -0.170464 -0.170464 0.273639 -0.015724 -0.015724 -0.019537 -0.019539 0.00000 -1.26086289e-04 -1.44797015e+00 2.25906668e-04 5.50094123e+02 9.18772241e-04 2.41743687e+02 1.30320489e-02 -7.60765052e-03 9.23531771e+01 -0.0012 -0.0005 0.0010 5.4481 9.9544 18.9227 29.7119 30.4994 50.8458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6429 29.6176 50.8458 57.2466 63.8873 129.7860 142.2449 147.6690 167.5660 185.5444 186.4927 261.7455 287.1171 301.6896 309.2114 384.0560 398.5356 404.1245 420.9654 459.5312 460.1639 475.7553 476.4651 514.4226 515.8201 533.9693 550.0418 558.3468 618.6647 625.3280 628.3922 658.1051 659.9678 692.8641 693.7099 753.3452 757.8867 758.4061 760.5085 779.4115 779.9064 780.7143 794.4641 837.6874 838.5197 867.7430 869.8251 887.4923 894.3569 900.1909 900.8531 943.3058 945.6794 960.3662 960.6100 987.7788 987.8703 999.9828 1001.1204 1019.0914 1021.7917 1031.3928 1123.2549 1128.9285 1160.6350 1161.4853 1165.4854 1172.6146 1174.9448 1204.3807 1210.0131 1242.9423 1243.8291 1277.8097 1278.1719 1289.0968 1314.3213 1337.8712 1350.0362 1398.7793 1403.1879 1417.4364 1419.8278 1437.9058 1438.2598 1463.6272 1465.0002 1494.9043 1505.3303 1535.7345 1536.2037 1584.7893 1586.6125 1605.8818 1610.7667 1641.1743 1641.4201 1658.3538 3093.1136 3093.2390 3115.5741 3115.5835 3121.8399 3121.8555 3130.3959 3130.4591 3139.3515 3139.3679 3159.4049 3159.4894 3198.5646 3198.8449 3517.8576 3530.4951 6.0827 4.0155 5.8934 5.3144 8.4067 4.8967 3.4895 5.5453 7.1594 3.7828 3.7699 5.9534 3.0068 4.3153 9.7550 4.6539 2.7134 3.1718 4.4219 1.7806 7.6499 2.4476 2.4210 6.8847 6.7203 3.1787 3.0622 7.2384 6.6960 1.2711 6.7511 2.8095 2.7140 6.7214 10.4657 4.9705 1.3324 1.3340 4.8917 6.6538 2.3276 2.3474 6.0161 1.2650 1.2628 1.5662 1.5643 5.9361 5.1761 1.9309 1.9276 4.5470 4.2136 1.3856 1.3872 1.3271 1.3277 1.3377 1.3326 2.7561 2.2582 3.0378 1.7897 1.6731 1.4653 1.2274 1.4924 1.0773 1.2133 1.4623 1.4846 1.7123 1.6204 1.8348 1.7596 2.2924 2.5336 2.1911 2.0033 2.7567 3.6523 4.0256 3.6752 5.0137 4.8333 2.2721 2.1802 2.6797 2.8784 2.7158 2.8530 5.9801 6.2577 5.4041 5.2439 6.5172 6.7944 3.9560 1.0911 1.0911 1.0860 1.0860 1.0887 1.0887 1.0907 1.0907 1.0947 1.0947 1.1003 1.1003 1.0945 1.0943 1.0765 1.0754 0.0024 0.0021 0.0090 0.0103 0.0202 0.0486 0.0416 0.0712 0.1184 0.0767 0.0773 0.2403 0.1460 0.2314 0.5495 0.4044 0.2539 0.3052 0.4617 0.2215 0.9544 0.3264 0.3238 1.0734 1.0535 0.5340 0.5459 1.3295 1.5100 0.2928 1.5707 0.7169 0.6965 1.9011 2.9674 1.6620 0.4509 0.4521 1.6669 2.3815 0.8341 0.8430 2.2372 0.5230 0.5231 0.6948 0.6973 2.7547 2.4393 0.9219 0.9217 2.3839 2.2202 0.7529 0.7542 0.7629 0.7634 0.7881 0.7869 1.6864 1.3891 1.9039 1.3304 1.2564 1.1630 0.9756 1.1944 0.8728 0.9868 1.2497 1.2807 1.5586 1.4771 1.7651 1.6937 2.2445 2.5786 2.3107 2.1512 3.1779 4.2369 4.7653 4.3652 6.1076 5.8907 2.8678 2.7569 3.5283 3.8430 3.7738 3.9669 8.8491 9.2812 8.2111 8.0162 10.3424 10.7855 6.4101 6.1505 6.1510 6.2111 6.2111 6.2513 6.2514 6.2973 6.2975 6.3568 6.3569 6.4708 6.4711 6.5972 6.5976 7.8493 7.8973 0.0091 0.0000 0.0001 0.0000 9.8256 5.3924 0.0000 8.1025 0.0118 0.0000 3.1989 0.7039 0.0000 0.2196 14.9265 6.5120 0.0000 0.1479 1.8281 0.0001 9.3417 45.8501 0.0000 3.9279 0.0007 9.0439 0.0000 0.0015 3.7157 146.5996 0.6618 0.0000 2.0877 0.0001 29.3584 0.0049 0.0001 80.3128 0.0124 2.9786 0.0000 7.3785 0.0154 0.0000 9.0791 0.0001 218.3014 0.0001 3.6765 0.0000 16.7928 0.0081 7.8197 0.0000 22.4647 0.0000 0.0027 0.0000 0.9234 0.8165 14.2114 0.1079 25.3671 17.2299 62.8423 4.8004 119.2740 1.6044 89.0619 300.2933 13.0032 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