Gaussian 09 GINC-KIMIK2064 CBGUSER 000200130 EM64L-G09RevD.01 5-Nov-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 327.2499031999998 0 1 AuxInfo=1/0/N:23,22,25,26,17,16,19,20,21,15,18,24,11,10,9,13,14,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29008.inp" -scrdir="/scratch/" chk=000200130.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 000200130 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 19 14 14 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 18.9984033 14.0030740 14.0030740 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 24 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 33 26 34 25 35 36 37 1.3317 1.4509 1.4457 1.45 1.317 1.4064 1.3133 1.4098 1.3137 1.4088 1.463 1.464 1.4655 1.4213 1.414 1.418 1.4131 1.4176 1.4122 1.4118 1.4132 1.4139 1.3868 1.0965 1.3872 1.095 1.388 1.0948 1.387 1.0917 1.3873 1.0908 1.3867 1.0909 1.4081 1.0894 1.4095 1.0893 1.4088 1.0892 1.0915 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 24 16 16 26 17 17 25 1 1 18 19 19 23 20 20 22 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 24 33 33 26 34 34 25 35 35 18 21 21 23 36 36 22 37 37 120.0384 119.9639 119.9977 120.7476 120.7992 120.7744 122.0902 116.1647 121.745 122.1284 116.3043 121.5673 122.0482 116.1689 121.7829 119.5692 120.7803 119.6505 119.5217 121.2211 119.2573 119.5998 121.1555 119.2447 121.3517 118.2708 120.3775 121.378 118.3499 120.2721 121.3537 118.4038 120.2425 120.5184 119.1036 120.378 120.0108 119.1595 120.8298 120.027 119.1986 120.7744 117.5089 119.7507 122.7404 119.3287 119.1224 121.5489 119.3305 119.0816 121.5879 118.2409 120.9495 120.8096 120.4036 120.1088 119.4876 120.3945 120.0851 119.5204 118.3866 117.9095 123.7038 120.733 119.8968 119.3702 120.7554 119.9182 119.3265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 25 25 25 25 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 21 27 21 27 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 24 33 24 33 26 34 26 34 25 35 25 35 1 21 1 21 23 36 23 36 22 37 22 37 1 18 1 18 20 37 20 37 19 36 19 36 179.9954 -0.0049 -0.0015 179.9981 0.003 -179.9997 180.0 -0.0027 179.9977 0.0006 0.0007 -179.9964 0.002 -179.9952 -0.0048 179.9948 0.0025 -179.9972 -0.0026 179.9972 0.0 179.9969 0.0016 -179.9996 0.0022 -179.9981 -179.9981 0.0015 0.0041 -179.998 -179.9985 -0.0007 -0.0007 -179.9998 -179.9978 0.0031 0.0026 -179.997 -179.9971 0.0033 -179.9999 -0.0045 -0.0002 179.9951 -0.0037 179.9975 179.9984 -0.0004 -179.9974 0.0017 0.0005 179.9996 0.0016 -179.9981 -179.9992 0.0011 179.9977 -0.0018 -0.0015 179.9991 179.9976 0.0018 -0.0027 -179.9986 -179.9998 -0.0004 -0.0001 179.9993 -179.9989 0.0013 0.0 -179.9998 -0.0033 179.9953 -179.9985 0.0 -0.0001 -180.0 -179.9992 0.0009 0.0009 -179.9991 -179.9996 0.0003 -179.9951 -0.0009 0.0006 179.9949 -0.0005 179.999 -179.9999 -0.0003 0.0004 -179.9989 -179.9998 0.0009 179.9982 0.0039 -0.0004 -179.9946 -0.0003 179.999 179.9995 -0.0012 0.0 -179.9995 -179.9999 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 15931 NPrTT= 84015 LenC2= 13508 LenP2D= 43292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01124 0.01317 0.01328 0.01439 0.01599 0.01606 0.01664 0.01679 0.01683 0.01692 0.01827 0.01835 0.01838 0.01983 0.01985 0.02025 0.02031 0.02033 0.02038 0.02038 0.02041 0.02093 0.02093 0.02095 0.02109 0.02109 0.02119 0.02129 0.02131 0.02136 0.02167 0.02177 0.02183 0.02190 0.15490 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16021 0.16077 0.18722 0.22000 0.22023 0.22524 0.22582 0.22620 0.24209 0.24498 0.24598 0.24962 0.25000 0.25000 0.25000 0.25000 0.25000 0.25019 0.25037 0.25276 0.31653 0.34072 0.34239 0.34264 0.34631 0.34641 0.34667 0.34712 0.34721 0.34885 0.34895 0.34915 0.35029 0.35192 0.35697 0.36925 0.37207 0.38233 0.39184 0.39351 0.40448 0.40864 0.40929 0.41019 0.42846 0.42902 0.43135 0.43402 0.43625 0.43791 0.43877 0.44697 0.45488 0.46424 0.46505 0.47349 0.47427 0.47520 0.49948 0.60826 0.61517 0.62504 RFO step: Lambda=-1.47127258D-06. 1 2 0.00044299 0.00000016 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.65729 2.72421 2.71905 2.72338 2.50871 2.64186 2.50393 2.64644 2.50545 2.64429 2.76630 2.76626 2.76827 2.70742 2.68327 2.70595 2.68341 2.70503 2.68298 2.68540 2.68616 2.68707 2.65256 2.06561 2.65458 2.06661 2.65532 2.06677 2.63870 2.06414 2.65466 2.06735 2.65390 2.06731 2.67387 2.06607 2.69121 2.06922 2.69032 2.06927 2.07004 2.07003 2.09476 2.09305 2.09537 2.08273 2.08576 2.08502 2.14990 2.02682 2.10646 2.15089 2.02849 2.10380 2.14817 2.02853 2.10649 2.08285 2.10504 2.09530 2.08217 2.10617 2.09485 2.08302 2.10615 2.09401 2.12833 2.06738 2.08748 2.12610 2.07287 2.08421 2.12715 2.07278 2.08325 2.10350 2.06159 2.11809 2.09404 2.06114 2.12800 2.09445 2.06112 2.12762 2.06503 2.09137 2.12679 2.09634 2.05936 2.12749 2.09637 2.05907 2.12774 2.06111 2.12893 2.09315 2.09638 2.09372 2.09308 2.09645 2.09355 2.09318 2.07023 2.05900 2.15396 2.10091 2.09149 2.09079 2.10147 2.09137 2.09034 -3.14159 0.00001 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00000 -3.14159 0.00001 -0.00001 -3.14159 -0.00001 3.14159 0.00002 -3.14158 -0.00001 3.14158 0.00001 -3.14158 0.00001 -3.14159 -0.00001 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -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 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00019 0.00004 0.00007 0.00004 -0.00019 -0.00009 -0.00024 0.00001 -0.00012 0.00006 -0.00010 -0.00013 -0.00008 -0.00004 -0.00007 -0.00006 0.00001 -0.00005 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00006 -0.00016 0.00001 -0.00015 0.00001 -0.00011 -0.00007 -0.00016 -0.00004 -0.00017 -0.00004 -0.00006 -0.00010 -0.00002 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00012 -0.00005 0.00003 0.00003 -0.00011 0.00006 0.00005 -0.00012 0.00001 0.00011 -0.00005 -0.00004 0.00008 -0.00004 0.00010 -0.00006 -0.00003 0.00010 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00009 0.00009 -0.00002 -0.00004 0.00007 -0.00003 0.00001 0.00002 0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00007 -0.00021 0.00013 0.00009 -0.00010 0.00012 -0.00002 -0.00008 0.00010 -0.00003 -0.00014 0.00002 0.00011 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00015 -0.00013 0.00028 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00041 -0.00038 -0.00102 0.00068 0.00034 -0.00040 0.00064 -0.00024 -0.00031 0.00056 -0.00025 -0.00074 0.00011 0.00063 0.00002 0.00013 -0.00014 0.00006 0.00009 -0.00015 -0.00077 -0.00064 0.00140 0.00023 -0.00007 -0.00016 0.00020 -0.00004 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65812 2.72426 2.71921 2.72344 2.50848 2.64157 2.50363 2.64639 2.50535 2.64435 2.76603 2.76588 2.76803 2.70736 2.68310 2.70585 2.68342 2.70498 2.68293 2.68561 2.68616 2.68714 2.65256 2.06577 2.65423 2.06663 2.65499 2.06678 2.63841 2.06392 2.65431 2.06725 2.65353 2.06720 2.67367 2.06577 2.69115 2.06911 2.69024 2.06915 2.07003 2.07003 2.09476 2.09306 2.09537 2.08317 2.08599 2.08548 2.14967 2.02705 2.10646 2.15044 2.02881 2.10394 2.14769 2.02867 2.10683 2.08261 2.10484 2.09573 2.08197 2.10657 2.09465 2.08286 2.10653 2.09379 2.12833 2.06733 2.08752 2.12611 2.07250 2.08457 2.12706 2.07262 2.08351 2.10338 2.06157 2.11824 2.09407 2.06148 2.12764 2.09443 2.06152 2.12724 2.06402 2.09205 2.12712 2.09594 2.06000 2.12725 2.09606 2.05964 2.12748 2.06036 2.12904 2.09378 2.09640 2.09385 2.09293 2.09651 2.09364 2.09304 2.06946 2.05836 2.15536 2.10113 2.09142 2.09063 2.10168 2.09133 2.09018 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 -0.00001 -3.14159 0.00000 -3.14159 0.00000 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 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -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 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000060 0.002136 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425803e-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 1 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 24 6 7 8 7 12 6 13 8 14 9 10 11 12 15 14 16 13 17 18 19 20 21 27 22 28 23 29 24 30 25 31 26 32 24 33 26 34 25 35 36 37 1.4062 1.4416 1.4389 1.4411 1.3276 1.398 1.325 1.4004 1.3258 1.3993 1.4639 1.4638 1.4649 1.4327 1.4199 1.4319 1.42 1.4314 1.4198 1.4211 1.4215 1.4219 1.4037 1.0931 1.4047 1.0936 1.4051 1.0937 1.3963 1.0923 1.4048 1.094 1.4044 1.094 1.415 1.0933 1.4241 1.095 1.4237 1.095 1.0954 1.0954 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 7 6 8 2 2 4 2 2 3 2 2 5 6 6 12 7 7 14 8 8 13 3 3 9 4 4 11 5 5 10 9 9 21 10 10 22 11 11 23 12 12 24 13 13 25 14 14 26 15 15 24 16 16 26 17 17 25 1 1 18 19 19 23 20 20 22 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 8 12 13 14 4 9 9 3 10 10 5 11 11 12 15 15 14 16 16 13 17 17 9 18 18 11 19 19 10 20 20 21 27 27 22 28 28 23 29 29 24 30 30 25 31 31 26 32 32 24 33 33 26 34 34 25 35 35 18 21 21 23 36 36 22 37 37 120.0207 119.9232 120.0561 119.3315 119.5053 119.4627 123.1802 116.1285 120.6913 123.2367 116.2242 120.5391 123.0809 116.2263 120.6927 119.3384 120.6098 120.0518 119.2995 120.6746 120.0259 119.3484 120.6736 119.978 121.9442 118.4522 119.6036 121.8166 118.7668 119.4166 121.8766 118.7618 119.3617 120.5218 118.1207 121.3576 119.9798 118.0945 121.9257 120.0031 118.0933 121.9037 118.3175 119.8266 121.8558 120.1114 117.9925 121.8961 120.1134 117.9763 121.9104 118.0927 121.9787 119.9286 120.1138 119.9615 119.9246 120.1179 119.9516 119.9305 118.6154 117.972 123.4126 120.373 119.8336 119.7934 120.4054 119.8269 119.7677 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 7 8 8 6 6 8 8 6 6 7 7 12 12 7 7 13 13 6 6 14 14 8 8 2 2 4 4 2 2 3 3 2 2 5 5 6 6 15 15 6 6 12 12 7 7 16 16 7 7 14 14 8 8 17 17 8 8 13 13 3 3 9 9 4 4 11 11 5 5 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 7 7 12 12 6 6 13 13 8 8 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 25 25 25 4 9 4 9 3 10 3 10 5 11 5 11 2 10 9 18 2 9 11 19 2 11 10 20 12 15 12 15 14 16 14 16 13 17 13 17 3 18 3 18 21 27 21 27 5 20 5 20 22 28 22 28 4 19 4 19 23 29 23 29 24 30 24 30 25 31 25 31 26 32 26 32 24 33 24 33 26 34 26 34 25 35 25 35 1 21 1 21 23 36 23 36 22 37 22 37 1 18 1 18 20 37 20 37 19 36 19 -179.9997 0.0005 -0.0002 -180.0001 0.0001 -180.0003 180.0006 0.0002 -179.9999 0.0006 -0.0005 180.0 -0.0008 179.9996 0.0009 -179.9991 -0.0004 179.9995 0.0005 -179.9995 0.0005 -180.0 -0.0004 -180.0005 -0.0003 179.9996 179.9998 -0.0002 -0.0001 180.0 -180.0005 -0.0004 -0.0004 -180.0004 180.0001 0.0001 -0.0003 179.9996 179.9997 -0.0003 -179.9996 0.0003 0.0003 -179.9997 0.0002 -179.9997 -179.9999 0.0001 179.9998 -0.0002 -0.0001 -180.0001 -0.0002 179.9999 179.9999 -0.0001 -180.0 0.0002 0.0 -179.9998 -179.9999 0.0 0.0001 180.0 -179.9999 0.0001 0.0 -180.0 180.0 0.0 -0.0001 -180.0001 -0.0002 -179.9999 -180.0001 0.0001 -0.0001 179.9999 179.9999 -0.0001 0.0001 180.0 -180.0001 -0.0001 180.0004 0.0001 0.0006 -179.9998 0.0001 -179.9999 -179.9999 0.0001 -0.0001 179.9999 179.9999 -0.0001 -180.0004 -0.0001 -0.0007 179.9997 0.0002 -179.9998 -179.9998 0.0002 -0.0001 179.9998 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.2499031999998 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2.808384 3.800314 1.464905 4.271348 4.272275 0.000000 3.702188 2.801063 1.398011 3.712431 5.056438 2.500147 2.352685 4.241021 1.432706 3.707411 5.097891 0.000000 7.820929 2.803715 5.060064 1.400435 3.712907 2.354717 4.241349 2.500092 3.710369 5.097988 1.431442 4.854243 0.000000 8.509685 2.800715 3.712564 5.056803 1.399296 4.241057 2.498962 2.353904 5.096236 1.431925 3.710564 4.851101 4.853397 0.000000 3.692471 3.780757 3.761416 2.864373 6.187865 2.505166 4.225530 4.996626 1.419927 5.689064 5.170202 2.471104 4.264777 6.491280 0.000000 7.431056 3.779674 2.863896 6.187675 3.761375 4.996815 2.506019 4.226888 5.169168 1.419999 5.691448 4.261889 6.493110 2.470167 6.547427 0.000000 9.886843 3.782386 6.191100 3.761014 2.867090 4.226751 4.997442 2.506739 5.690277 5.172227 1.419772 6.492834 2.468957 4.266365 6.548220 6.550686 0.000000 2.409947 4.221913 2.422149 4.889843 6.438930 3.800269 3.635945 5.661314 2.466485 4.846507 6.492489 1.421054 6.137671 6.111180 2.845784 5.090183 7.896573 0.000000 8.773594 4.225029 6.443959 2.428527 4.888489 3.639756 5.662171 3.799253 4.852609 6.492233 2.463392 6.116983 1.421455 6.135484 5.097585 7.896633 2.839024 7.318339 0.000000 9.719420 4.222527 4.887391 6.441484 2.427900 5.662394 3.798206 3.639743 6.490644 2.463533 4.853621 6.132815 6.116812 1.421934 7.895024 2.839700 5.100308 7.309473 7.316350 0.000000 2.417826 4.916822 4.248227 4.267613 7.350032 3.792123 5.047861 6.235689 2.451727 6.483508 6.535408 2.850447 5.668046 7.471738 1.403675 7.111745 7.927507 2.475439 6.474684 8.832407 0.000000 8.781319 4.909920 4.267912 7.343941 4.237581 6.231151 3.789368 5.039804 6.532545 2.446064 6.476377 5.665898 7.465452 2.838559 7.925397 1.404746 7.104218 6.470414 8.825612 2.454571 8.516070 0.000000 10.637426 4.913210 7.347633 4.237910 4.271472 5.040112 6.232073 3.790751 6.475567 6.535903 2.446490 7.465715 2.837744 5.670747 7.101783 7.928944 1.405135 8.826630 2.454107 6.481244 8.505309 8.508949 0.000000 1.406176 5.050739 3.688260 5.067853 7.416385 4.255027 4.771276 6.472332 2.791219 6.092662 7.061288 2.419022 6.433147 7.270018 2.417214 6.453240 8.480708 1.396339 7.429698 8.538433 1.414950 7.843540 9.240813 0.000000 10.134144 5.088887 7.453934 3.715947 5.107904 4.802846 6.509010 4.294282 6.122101 7.100301 2.829450 7.302859 2.448982 6.471970 6.476073 8.519985 2.451274 8.571166 1.404784 7.468872 7.862531 9.280298 1.423654 8.773517 0.000000 9.836958 5.085421 5.105152 7.450396 3.714831 6.508230 4.292590 4.802147 7.097411 2.828827 6.122506 6.467786 7.302111 2.449074 8.517014 2.451301 6.478246 7.459464 8.568952 1.404382 9.287033 1.424130 7.868136 8.784664 8.812397 0.000000 4.594391 4.121764 4.633055 2.510949 6.399669 2.696782 4.867472 5.119331 2.161963 6.304332 4.977000 3.448851 3.841083 6.918227 1.093073 7.304151 6.267179 3.938467 4.409567 8.339749 2.182192 8.645271 6.615403 3.423864 5.813526 9.101036 0.000000 6.639431 4.120373 2.509384 6.399077 4.632971 5.119276 2.697900 4.869009 4.975760 2.162173 6.306556 3.837819 6.919854 3.448255 6.266163 1.093605 7.307194 4.400927 8.340937 3.932945 6.625986 2.189536 8.648509 5.794876 9.103632 3.455857 7.137275 0.000000 10.463884 4.123004 6.402939 4.632676 2.513434 4.869101 5.120409 2.698302 6.305703 4.979439 2.162022 6.919737 3.447279 3.842978 7.305210 6.270177 1.093685 8.340503 3.932355 4.412504 8.648974 6.618346 2.189726 9.065585 3.455689 5.816039 7.138583 7.141194 0.000000 2.664000 4.847075 2.645409 5.852298 6.855630 4.678333 3.969278 6.252092 3.456961 4.939635 7.238143 2.180957 7.033050 6.311165 3.938078 4.870239 8.611330 1.092296 8.273819 7.371455 3.467106 6.176531 9.632142 2.180101 9.480734 7.313386 5.030741 4.005798 8.950302 0.000000 8.529928 4.826260 6.832560 2.621965 5.838105 3.943654 6.227948 4.660788 4.914521 7.216433 3.443241 6.286740 2.162666 7.014677 4.846058 8.588905 3.932716 7.350221 1.093997 8.258309 6.147718 9.611270 3.457944 7.253861 2.189591 9.462684 3.983651 8.925687 5.025793 8.370178 0.000000 10.657397 4.824224 5.837451 6.830712 2.621401 6.228556 4.659834 3.943873 7.215370 3.443441 4.915695 7.012513 6.286652 2.162897 8.587876 3.933374 4.849129 8.252277 7.347731 1.093975 9.617747 3.458434 6.156901 9.430967 7.291929 2.189358 8.925205 5.026364 3.986804 8.382202 8.358123 0.000000 2.636468 5.910550 5.340720 4.950798 8.338118 4.690877 6.125699 7.175609 3.454808 7.568211 7.336050 3.943245 6.332753 8.526551 2.188876 8.203780 8.693077 3.451730 6.959904 9.899183 1.093318 9.608290 9.143004 2.177402 8.364313 10.376641 2.551519 7.701517 9.482428 4.352291 6.474643 10.662155 0.000000 9.130985 5.893104 4.928894 8.321172 5.332458 7.157837 4.673225 6.114399 7.314839 3.439239 7.558943 6.308530 8.514236 3.933521 8.671684 2.169952 8.198906 6.929665 9.887542 3.443139 9.132120 1.094986 9.603726 8.324393 10.368920 2.187004 9.461472 2.530004 7.700081 6.473905 10.648603 4.363523 10.214421 0.000000 11.727705 5.896221 8.324833 5.332821 4.932614 6.114659 7.158712 4.674261 7.558108 7.318224 3.439488 8.514393 3.932733 6.313462 8.196499 8.675339 2.170215 9.888350 3.442927 6.941247 9.600078 9.124499 1.095010 10.329447 2.186659 8.345237 7.697199 9.464869 2.529924 10.670060 4.363332 6.456524 10.230620 10.212031 0.000000 10.913596 6.154909 8.491405 4.595311 6.180321 5.768744 7.582696 5.389698 7.019898 8.195561 3.924853 8.262527 3.441319 7.553579 7.224705 9.615302 3.440466 9.484531 2.168972 8.516320 8.579208 10.368842 2.185515 9.584187 1.095418 9.873132 6.454464 10.192076 4.361722 10.429229 2.527873 8.285951 8.978370 11.458724 2.514293 0.000000 10.867111 6.151539 6.177366 8.488064 4.594236 7.582018 5.388000 5.768178 8.192677 3.924221 7.020449 7.549251 8.261866 3.441421 9.612335 3.440252 7.227165 8.506443 9.482139 2.168533 10.375580 2.185660 8.586529 9.846019 9.622795 1.095412 10.189573 4.361662 6.457192 8.306570 10.412588 2.527579 11.466144 2.514229 8.959703 10.659286 0.000000 0.2450013 0.1829130 0.1047264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 272 275 275 275 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 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= 15931 NPrTT= 84015 LenC2= 13495 LenP2D= 43210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 274 275 275 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.90132534623 -1123.64268261868 0.258642727543 -1124.19679239263 -0.554109773946 -1124.24870281026 -0.051910417630 -1124.27934771256 -0.030644902301 -1124.28373331449 -0.004385601930 -1124.28410759708 -0.000374282590 -1124.28412024946 -0.000012652379 -1124.28413499317 -0.000014743714 -1124.28416049675 -0.000025503577 -1124.28417826075 -0.000017764001 -1124.28417268544 0.000005575314 -1124.28417886219 -0.000006176756 -1124.28417908330 -0.000000221110 -1124.28417908532 -0.000000002017 -1124.28417908546 -0.000000000135 -1124.28417908545 0.000000000008 -1124.28417908549 -0.000000000037 -1124.28417909 18 1.119563827506e+03 -6.781913990764e+03 2.456583679997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.04122605e-01 -8.74302255e-02 2.54566660e-05 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 9 7 7 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 0.058446241 0.011005252 -0.000003895 -0.000510330 -0.000308936 0.000002148 0.010377840 0.004108218 -0.000002840 -0.003366807 -0.012187896 -0.000002874 -0.009234287 0.008697340 0.000001146 -0.006143225 0.011185034 0.000001385 -0.004358172 -0.010143874 -0.000005892 0.012573385 -0.001031510 0.000005400 -0.004843731 -0.004235149 -0.000000894 0.006267025 -0.001610333 0.000004444 -0.001260166 0.006782964 -0.000002847 -0.012059506 0.011109814 -0.000001446 0.018730846 0.002781800 0.000000593 -0.006832574 -0.017417820 -0.000003533 -0.010271625 -0.010511060 0.000006382 0.014939323 -0.003246902 0.000000664 -0.005179635 0.013839124 -0.000001069 -0.006429879 0.004171145 0.000003097 0.008864274 -0.001260230 0.000000594 -0.005600376 -0.007486378 0.000000187 0.004200228 -0.002914737 -0.000002638 0.000201441 0.011000235 -0.000000947 -0.009649367 -0.004797989 0.000001110 -0.036417538 -0.008616582 0.000007601 -0.006689556 -0.012058852 -0.000000728 -0.006807975 0.012141322 0.000001289 -0.001494620 0.002791452 -0.000002600 -0.000402774 -0.002312613 -0.000000250 0.002111419 0.000982965 -0.000000533 0.000993861 -0.000295775 -0.000001465 0.002472245 0.000018847 0.000000312 -0.001171214 -0.002098703 -0.000000063 0.003547241 -0.000265377 -0.000001859 0.001604089 0.003521914 0.000000114 -0.003920633 -0.000413683 0.000000186 -0.000629224 -0.002776653 0.000000336 -0.002056241 0.001853626 -0.000000615 0.058446241 0.008786783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.29197457583 -1124.29200468989 -0.000030114059 -1124.29200403400 0.000000655887 -1124.29201909807 -0.000015064069 -1124.29202013739 -0.000001039321 -1124.29202018284 -0.000000045444 -1124.29202020364 -0.000000020809 -1124.29202020426 -0.000000000612 -1124.29202020435 -0.000000000094 -1124.29202020434 0.000000000006 -1124.29202020 10 1.118912009198e+03 -6.764968935341e+03 2.448440406321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260580 IEndB= 260580 NGot= 402653184 MDV= 402489051 LenX= 402489051 LenY= 402409086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283104 -14.102392 -14.011034 -14.009946 -14.009696 -10.011895 -10.010806 -10.009822 -10.005474 -9.969283 -9.961156 -9.960611 -9.940928 -9.938214 -9.937677 -9.930523 -9.930036 -9.925788 -9.925722 -9.925073 -9.921745 -9.921282 -9.921202 -9.920629 -9.918847 -9.918451 -1.112276 -0.967178 -0.889805 -0.888314 -0.838806 -0.803437 -0.796715 -0.778946 -0.733048 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0.24984 0.51508 0.25031 0.51508 0.24988 0.51505 0.24966 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 F N N 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 -0.197025 -0.352689 -0.041756 -0.039587 -0.037235 0.073219 0.075219 0.076113 0.162440 0.149706 0.150419 0.137203 0.087933 0.084714 -0.314981 -0.334452 -0.336669 -0.537410 -0.361620 -0.361037 -0.395766 -0.245773 -0.245820 0.369639 -0.211070 -0.209953 0.283893 0.279831 0.279297 0.287554 0.261787 0.262312 0.261475 0.235153 0.234609 0.235040 0.235289 0.00000 -1.02040789e+00 -1.06740146e-01 2.73399327e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5936 -0.2713 0.0001 2.6078 -147.4620 -122.8764 -153.4599 -2.0729 -0.0003 -0.0003 -6.1959 18.3897 -12.1939 -2.0729 -0.0003 -0.0003 -126.0892 23.6313 -0.0206 -36.6266 -33.2130 -0.0028 13.8717 -0.0887 -0.0043 0.0016 -7176.1789 -4789.9492 -163.5446 -38.9314 0.0734 -15.3818 0.0166 0.0882 0.0325 -1718.0036 -1237.5527 -1084.2087 0.0037 0.0136 -0.9024 0 -1124.2920202 9.113E-9 1.249E-4 -4.6064805,13.6723133,-9.0658329,-1.5411459,-0.000246,-0.0002273 C01 [X(C21H11F1N4)] -1.0204079 -0.1067401 0.0000273 @ 0.000186797 0.000060089 -0.000000332 0.000016471 -0.000026281 -0.000000502 -0.000137842 -0.000241440 0.000001055 0.000035547 0.000237111 0.000000469 0.000199170 -0.000071455 -0.000000677 0.000125596 -0.000232025 -0.000000100 0.000010361 0.000300503 -0.000000862 -0.000236834 -0.000134740 0.000001193 0.000052083 -0.000001293 -0.000000091 0.000104597 -0.000133853 -0.000000068 0.000054708 0.000097893 0.000000004 -0.000122850 -0.000072119 -0.000000186 -0.000212321 0.000046564 -0.000000359 0.000125661 0.000172558 0.000000098 -0.000061177 0.000112493 0.000000047 -0.000173871 0.000059134 0.000000168 0.000061536 -0.000143318 -0.000000285 0.000315478 0.000324045 -0.000000410 0.000084874 -0.000105885 0.000000091 -0.000112895 0.000037805 0.000000025 0.000349424 -0.000086677 -0.000000445 0.000131378 -0.000063788 -0.000000031 -0.000002007 0.000123058 0.000000088 -0.000716442 -0.000118267 0.000000643 0.000154938 0.000103326 -0.000000018 -0.000007665 -0.000195578 0.000000085 -0.000016648 -0.000045298 0.000000121 -0.000012197 0.000063867 -0.000000052 -0.000053635 -0.000047353 0.000000128 -0.000006849 -0.000061955 0.000000132 -0.000067209 -0.000019245 -0.000000013 0.000019516 0.000062985 -0.000000013 -0.000093117 0.000050779 0.000000183 -0.000047288 -0.000032276 -0.000000086 0.000052370 -0.000021354 0.000000029 0.000002192 -0.000001255 -0.000000090 -0.000001851 0.000003248 0.000000061 327.2499031999998 AuxInfo=1/0/N:23,22,25,26,17,16,19,20,21,15,18,24,11,10,9,13,14,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000200130 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H11FN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.2499031999998 0 1 AuxInfo=1/0/N:23,22,25,26,17,16,19,20,21,15,18,24,11,10,9,13,14,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29493.inp" -scrdir="/scratch/" chk=000200130-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 000200130 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 19 14 14 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 18.9984033 14.0030740 14.0030740 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000717 0.000125 0.002644 0.000738 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.787023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.3244400330 282 668 282 87 87 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 0 327.2499031999998 AuxInfo=1/0/N:23,22,25,26,17,16,19,20,21,15,18,24,11,10,9,13,14,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421925 0.000000 4.832070 2.434466 0.000000 6.444142 2.434054 4.216020 0.000000 8.752373 2.433220 4.216115 4.214849 0.000000 5.661174 1.441592 2.891023 1.325023 3.726697 0.000000 6.020304 1.438860 1.327551 3.725282 2.888599 2.494805 0.000000 7.852803 1.441149 3.728427 2.889040 1.325829 2.495560 2.494866 0.000000 4.197337 2.465718 2.475189 2.424587 4.898846 1.463862 2.806970 3.799925 0.000000 7.256398 2.464670 2.424900 4.898637 2.474813 3.799947 1.463842 2.808277 4.269968 0.000000 8.467373 2.467542 4.901935 2.474661 2.426214 2.808383 3.800314 1.464905 4.271348 4.272275 0.000000 3.702189 2.801063 1.398011 3.712430 5.056438 2.500147 2.352685 4.241020 1.432705 3.707411 5.097891 0.000000 7.820930 2.803715 5.060066 1.400436 3.712907 2.354717 4.241349 2.500092 3.710369 5.097988 1.431442 4.854243 0.000000 8.509686 2.800715 3.712565 5.056804 1.399297 4.241057 2.498963 2.353904 5.096237 1.431925 3.710564 4.851101 4.853398 0.000000 3.692471 3.780757 3.761417 2.864373 6.187866 2.505166 4.225530 4.996625 1.419926 5.689064 5.170201 2.471104 4.264777 6.491280 0.000000 7.431056 3.779674 2.863896 6.187675 3.761376 4.996816 2.506019 4.226889 5.169169 1.419999 5.691449 4.261889 6.493111 2.470168 6.547427 0.000000 9.886842 3.782386 6.191101 3.761014 2.867091 4.226751 4.997443 2.506739 5.690277 5.172227 1.419772 6.492834 2.468957 4.266365 6.548220 6.550687 0.000000 2.409947 4.221913 2.422149 4.889843 6.438931 3.800270 3.635945 5.661313 2.466485 4.846507 6.492488 1.421054 6.137672 6.111180 2.845784 5.090184 7.896573 0.000000 8.773594 4.225030 6.443959 2.428527 4.888490 3.639756 5.662171 3.799254 4.852610 6.492233 2.463392 6.116983 1.421455 6.135485 5.097585 7.896634 2.839024 7.318339 0.000000 9.719420 4.222528 4.887391 6.441485 2.427900 5.662394 3.798207 3.639744 6.490645 2.463533 4.853621 6.132815 6.116813 1.421934 7.895024 2.839701 5.100309 7.309473 7.316351 0.000000 2.417827 4.916822 4.248227 4.267612 7.350032 3.792123 5.047861 6.235688 2.451726 6.483508 6.535407 2.850446 5.668047 7.471738 1.403675 7.111745 7.927506 2.475439 6.474683 8.832407 0.000000 8.781319 4.909920 4.267912 7.343941 4.237581 6.231152 3.789369 5.039805 6.532546 2.446064 6.476377 5.665899 7.465453 2.838559 7.925397 1.404746 7.104219 6.470414 8.825613 2.454571 8.516070 0.000000 10.637427 4.913211 7.347634 4.237910 4.271472 5.040112 6.232074 3.790752 6.475567 6.535903 2.446490 7.465714 2.837743 5.670748 7.101783 7.928945 1.405135 8.826630 2.454108 6.481245 8.505308 8.508950 0.000000 1.406176 5.050740 3.688260 5.067854 7.416385 4.255028 4.771277 6.472332 2.791219 6.092663 7.061288 2.419022 6.433148 7.270018 2.417214 6.453240 8.480708 1.396339 7.429698 8.538434 1.414951 7.843540 9.240813 0.000000 10.134144 5.088887 7.453935 3.715947 5.107904 4.802845 6.509010 4.294281 6.122101 7.100300 2.829450 7.302858 2.448981 6.471970 6.476072 8.519985 2.451274 8.571166 1.404784 7.468872 7.862530 9.280299 1.423653 8.773517 0.000000 9.836958 5.085421 5.105152 7.450396 3.714830 6.508229 4.292590 4.802147 7.097411 2.828827 6.122506 6.467786 7.302112 2.449074 8.517014 2.451301 6.478247 7.459464 8.568953 1.404382 9.287032 1.424130 7.868136 8.784664 8.812396 0.000000 4.594391 4.121764 4.633055 2.510948 6.399669 2.696782 4.867472 5.119330 2.161963 6.304331 4.976999 3.448851 3.841083 6.918227 1.093072 7.304151 6.267178 3.938467 4.409566 8.339750 2.182191 8.645271 6.615403 3.423864 5.813526 9.101035 0.000000 6.639431 4.120373 2.509384 6.399077 4.632971 5.119276 2.697900 4.869009 4.975760 2.162173 6.306556 3.837820 6.919855 3.448255 6.266163 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6.941247 9.600078 9.124500 1.095010 10.329447 2.186659 8.345237 7.697199 9.464869 2.529925 10.670059 4.363332 6.456524 10.230620 10.212031 0.000000 10.913596 6.154910 8.491406 4.595311 6.180321 5.768743 7.582697 5.389698 7.019898 8.195561 3.924853 8.262527 3.441318 7.553579 7.224705 9.615303 3.440465 9.484532 2.168972 8.516320 8.579208 10.368842 2.185515 9.584187 1.095419 9.873132 6.454464 10.192076 4.361722 10.429228 2.527874 8.285950 8.978370 11.458724 2.514293 0.000000 10.867111 6.151539 6.177366 8.488065 4.594236 7.582018 5.388000 5.768179 8.192678 3.924221 7.020450 7.549252 8.261867 3.441421 9.612336 3.440253 7.227166 8.506443 9.482140 2.168533 10.375580 2.185660 8.586529 9.846020 9.622795 1.095412 10.189573 4.361661 6.457192 8.306570 10.412588 2.527580 11.466144 2.514229 8.959704 10.659286 0.000000 C21H11FN4 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 0 327.2499031999998 AuxInfo=1/0/N:23,22,25,26,17,16,19,20,21,15,18,24,11,10,9,13,14,12,8,7,6,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:37FNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s4;s2s3;s2s5;s6;s7;s8;s3s9;s4s11;s5s10;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1s18s21;s19s23;s20s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2450012 0.1829130 0.1047264 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= 15931 NPrTT= 84015 LenC2= 13495 LenP2D= 43210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 274 275 275 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1123.92061296099 -1124.00144727017 -0.080834309178 -1124.16743490264 -0.165987632472 -1123.31866012162 0.848774781023 -1124.21826755663 -0.899607435007 -1124.28693007836 -0.068662521736 -1124.29160174023 -0.004671661864 -1124.29194686508 -0.000345124850 -1124.29197946350 -0.000032598426 -1124.29198935500 -0.000009891497 -1124.29200500212 -0.000015647118 -1124.29202186366 -0.000016861543 -1124.29201944456 0.000002419098 -1124.29202208431 -0.000002639742 -1124.29202216389 -0.000000079585 -1124.29202216467 -0.000000000777 -1124.29202216474 -0.000000000075 -1124.29202216477 -0.000000000030 -1124.29202216477 0.000000000000 -1124.29202216 19 1.118911995927e+03 -6.764968821453e+03 2.448440363328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261040 IEndB= 261040 NGot= 402653184 MDV= 402488591 LenX= 402488591 LenY= 402408626 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= 402652528 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= 740000000 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= 1.70D-14 1.00D-09 XBig12= 1.64D+03 2.74D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 3.62D+02 3.29D+00. 111 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 1.84D+00 1.28D-01. 111 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.58D-03 3.09D-03. 101 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.23D-07 6.42D-05. 30 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.09D-11 7.93D-07. 2 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 8.56D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 577 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.692 1.152 407.764 -0.008 -0.003 91.636 936.051 4.603 903.960 -0.020 -0.008 144.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6002.700S Sun Nov 5 14:29:02 2017 -24.28310 -14.10239 -14.01103 -14.00995 -14.00970 -10.01189 -10.01081 -10.00982 -10.00547 -9.96928 -9.96116 -9.96061 -9.94093 -9.93821 -9.93768 -9.93052 -9.93004 -9.92579 -9.92572 -9.92507 -9.92175 -9.92128 -9.92120 -9.92063 -9.91885 -9.91845 -1.11228 -0.96718 -0.88981 -0.88831 -0.83881 -0.80344 -0.79672 -0.77895 -0.73305 -0.73063 -0.71065 -0.69236 -0.68572 -0.67781 -0.63333 -0.63095 -0.61666 -0.57463 -0.56424 -0.56248 -0.54442 -0.54362 -0.52330 -0.52080 -0.48866 -0.48610 -0.45356 -0.45308 -0.44658 -0.44594 -0.44045 -0.42701 -0.41644 -0.41216 -0.40319 -0.40282 -0.40265 -0.39303 -0.39042 -0.37615 -0.37238 -0.36685 -0.36034 -0.34076 -0.33651 -0.33450 -0.32790 -0.32688 -0.32586 -0.32239 -0.32051 -0.28141 -0.26572 -0.26110 -0.24679 -0.24160 -0.23130 -0.22990 -0.22839 -0.22452 -0.18886 -0.10136 -0.09921 -0.09812 -0.05012 -0.04142 -0.03946 -0.00398 -0.00234 0.02520 0.04218 0.07909 0.09027 0.09911 0.10041 0.10278 0.11292 0.11688 0.11861 0.12693 0.12774 0.13179 0.13416 0.13694 0.14105 0.15067 0.15825 0.15976 0.16531 0.17067 0.18141 0.18666 0.19970 0.20525 0.20743 0.20947 0.22035 0.22402 0.22825 0.23201 0.25028 0.25460 0.25493 0.25632 0.26018 0.26063 0.27760 0.27876 0.28512 0.29152 0.29380 0.29706 0.29915 0.29953 0.30848 0.32040 0.32626 0.32639 0.32926 0.32992 0.33054 0.33361 0.34222 0.34693 0.35327 0.35757 0.35839 0.36196 0.36315 0.36937 0.37150 0.37214 0.37495 0.38584 0.39000 0.39092 0.39186 0.39266 0.40546 0.40565 0.40877 0.41175 0.42088 0.42455 0.42915 0.43308 0.44340 0.44997 0.46320 0.46528 0.46737 0.50523 0.51131 0.51578 0.52470 0.52609 0.53929 0.54802 0.55249 0.57411 0.57693 0.58329 0.58545 0.58656 0.60164 0.60885 0.61198 0.62419 0.63513 0.64249 0.65054 0.67624 0.67805 0.68054 0.68985 0.69241 0.69392 0.69643 0.71095 0.74886 0.75442 0.77209 0.77286 0.80736 0.81431 0.85254 0.88712 0.88796 0.89509 0.90886 0.91119 0.91611 0.92987 0.94093 0.95206 0.96091 0.97937 0.99067 0.99495 1.00043 1.00472 1.01109 1.01671 1.02241 1.03652 1.06603 1.07803 1.10606 1.13485 1.13840 1.14404 1.14820 1.16617 1.20591 1.20921 1.21656 1.22502 1.22724 1.23283 1.31441 1.33090 1.33394 1.41306 1.44693 1.46611 1.49078 1.52692 1.52863 1.54890 1.92439 22.23820 22.35760 22.37231 22.47190 22.50043 22.50933 22.55313 22.56677 22.56783 22.59309 22.60212 22.60367 22.66702 22.67099 22.67855 22.68515 22.69116 22.70115 22.76370 22.76689 22.77695 31.47774 31.56498 31.56630 31.58130 52.98158 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 F N N 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 -0.197025 -0.352684 -0.041754 -0.039586 -0.037233 0.073213 0.075214 0.076107 0.162443 0.149706 0.150422 0.137199 0.087934 0.084712 -0.314980 -0.334451 -0.336669 -0.537409 -0.361621 -0.361036 -0.395767 -0.245773 -0.245820 0.369640 -0.211069 -0.209953 0.283893 0.279831 0.279296 0.287554 0.261788 0.262312 0.261476 0.235153 0.234610 0.235040 0.235289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F N N N N C C C C C C C C C C C C C C C C C C C C C -0.197025 -0.352684 -0.041754 -0.039586 -0.037233 0.073213 0.075214 0.076107 0.162443 0.149706 0.150422 0.137199 0.087934 0.084712 -0.031087 -0.054620 -0.057373 -0.249855 -0.099834 -0.098725 -0.134291 -0.010620 -0.011211 0.369640 0.023971 0.025336 0.00000 -1.02033221e+00 -1.07512780e-01 2.75863601e-05 4.17692491e+02 1.15159051e+00 4.07763538e+02 -7.98618009e-03 -3.31464652e-03 9.16355557e+01 -7.7485 -0.0013 -0.0006 0.0010 4.9143 6.7798 50.9735 57.9343 64.8670 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 50.9701 57.9333 64.8669 94.3901 133.0014 137.4649 160.3311 167.7545 240.5447 282.0083 283.9622 284.3904 291.4230 317.3412 339.7043 351.7925 363.7798 421.8633 438.4921 446.0681 484.3544 501.0551 529.8751 538.4914 544.6952 545.1871 572.6365 591.2586 609.7479 623.2559 629.6851 663.6162 664.0793 670.5963 676.5855 703.4216 741.8093 759.0062 770.4067 781.9817 782.7393 798.4284 808.1879 832.1438 839.9136 878.0748 889.5136 894.4533 895.4929 896.1219 951.3259 978.9959 979.8495 980.2457 994.4953 1002.7514 1003.4206 1021.8607 1030.7938 1076.8193 1084.5843 1108.6727 1119.6225 1126.7909 1145.8770 1167.6864 1169.2017 1210.1736 1213.9496 1227.3932 1241.2853 1254.9828 1269.4432 1294.3113 1311.4662 1321.0988 1376.6339 1396.3302 1399.0797 1431.1567 1446.7478 1450.8401 1462.5405 1468.7935 1472.9841 1492.2053 1560.2470 1561.8298 1565.7547 1581.3341 1583.8520 1618.5820 1620.1865 1623.3938 3137.1392 3137.2453 3153.3373 3153.8185 3167.5961 3168.5712 3169.4066 3176.7166 3177.3644 3185.5385 3189.6741 6.7100 4.9306 5.8613 4.5325 7.4470 6.7299 5.2223 5.4593 7.2747 6.8522 5.9891 7.4861 10.0059 6.9634 7.1236 5.6060 6.5544 5.7619 3.3646 3.2809 3.5440 8.5323 3.6149 8.4215 3.6277 7.8729 9.4879 7.7833 4.7559 8.9850 7.0681 5.2733 7.2459 5.9031 6.6666 4.5566 8.0636 3.6234 4.0790 1.3672 1.3781 4.0688 6.6186 1.5816 6.6188 1.5750 7.3755 1.4826 1.4706 7.9012 4.2910 1.3646 1.3447 1.3611 6.1349 1.3347 1.3350 2.1456 1.9905 3.3770 3.4605 1.5573 1.9583 1.9355 2.2781 1.1551 1.1063 2.8097 2.6961 2.6137 2.8374 1.7147 2.1022 3.2697 2.8767 2.3799 7.6650 10.3627 10.2353 3.9160 2.5406 2.8207 4.5273 3.3994 3.5463 6.0175 7.4810 7.1790 8.6262 8.8111 9.0216 7.5279 7.4055 7.8548 1.0863 1.0864 1.0906 1.0906 1.0886 1.0951 1.0951 1.0995 1.0993 1.0972 1.0939 0.0103 0.0098 0.0145 0.0238 0.0776 0.0749 0.0791 0.0905 0.2480 0.3211 0.2845 0.3567 0.5007 0.4132 0.4843 0.4088 0.5110 0.6042 0.3812 0.3846 0.4899 1.2621 0.5980 1.4388 0.6341 1.3787 1.8331 1.6031 1.0418 2.0564 1.6512 1.3682 1.8827 1.5640 1.7980 1.3284 2.6143 1.2299 1.4264 0.4926 0.4975 1.5282 2.5471 0.6453 2.7510 0.7155 3.4383 0.6989 0.6948 3.7383 2.2881 0.7706 0.7607 0.7706 3.5749 0.7907 0.7919 1.3200 1.2461 2.3071 2.3984 1.1278 1.4464 1.4478 1.7624 0.9279 0.8911 2.4244 2.3409 2.3199 2.5758 1.5912 1.9960 3.2272 2.9151 2.4472 8.5585 11.9042 11.8042 4.7258 3.1331 3.4983 5.7056 4.3209 4.5334 7.8945 10.7299 10.3177 12.4599 12.9815 13.3340 11.6197 11.4533 12.1964 6.2991 6.3001 6.3892 6.3916 6.4352 6.4777 6.4811 6.5372 6.5391 6.5601 6.5571 0.0020 0.0623 2.0253 2.2396 0.1093 0.6774 0.5257 0.0014 0.0690 0.8274 0.1187 4.7456 1.7121 3.4128 2.5692 0.0547 1.6117 3.7557 0.0006 0.0001 19.1064 7.0875 7.9415 2.9128 0.0139 0.6721 7.5282 5.2571 1.8728 4.8110 3.2225 0.0012 1.9675 1.0396 4.1873 9.2288 13.6269 1.7466 2.1490 125.5074 49.0168 0.7269 0.9905 29.5216 9.3786 45.1246 3.4735 1.0761 0.0749 3.0102 48.0779 0.5798 0.0254 6.8720 3.4194 0.1116 0.0421 13.2700 2.2208 13.0349 3.1895 10.4035 67.2950 50.8486 25.7006 0.0889 8.6793 46.0214 31.1142 41.4756 2.9897 12.3335 40.2640 12.4960 1.8375 2.1712 0.6509 30.4521 28.9981 17.8799 9.1133 1.5936 2.4225 107.2122 209.8938 13.9607 101.4549 38.4526 12.3819 664.3689 508.1480 43.7692 8.1100 9.2985 2.7757 4.8315 13.2665 13.1501 0.1615 6.9964 6.9927 29.9753 25.4547 3.2273 1.5375 9 7 7 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 0.00 0.00 0.30 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.17 0.00 0.00 0.38 0.00 0.00 0.20 0.00 0.00 -0.28 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 0.40 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 -0.20 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 0.09 0.00 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