Gaussian 09 GINC-KIMIK2029 CBGUSER 000095461 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,16,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s2;s3;s4s6;s5s7;s8s9;s4;s4;s5;s5;s13;s14;s15;s16;s17s18;s19s20;s6;s7;s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9004.inp" -scrdir="/scratch/" chk=000095461.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095461 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 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 1 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 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 6 8 7 9 10 13 14 11 15 16 10 23 11 24 12 26 12 27 25 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 38 39 1.3435 1.352 1.4736 1.3759 1.4541 1.3855 1.4544 1.395 1.3949 1.4736 1.3855 1.3855 1.3541 1.0865 1.3543 1.0864 1.3905 1.0846 1.3906 1.0853 1.0879 1.088 1.0858 1.3948 1.0859 1.3949 1.0874 1.3948 1.0852 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.3947 1.0861 1.3948 1.0862 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 1 1 6 1 1 7 10 10 13 11 11 15 2 2 10 3 3 11 2 2 12 3 3 12 4 4 6 5 5 7 8 8 9 4 4 17 4 4 18 5 5 19 5 5 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 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 3 6 8 8 7 9 9 13 14 14 15 16 16 10 23 23 11 24 24 12 26 26 12 27 27 6 25 25 7 28 28 9 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 115.6127 115.2729 125.4992 119.2277 115.9479 124.0467 120.0054 120.0011 120.0075 119.9913 119.3139 119.3213 121.3648 125.1846 114.2341 120.5569 125.209 114.4626 120.3024 117.2034 122.7519 120.0447 117.908 122.2275 119.8646 125.2102 115.0885 119.696 125.2247 114.8247 119.9457 119.7301 120.1381 120.1319 120.0101 122.7204 117.2549 119.9988 121.0673 118.9339 119.3185 123.2502 117.4159 119.3063 121.5667 119.1269 119.994 120.0469 119.9583 119.9989 120.0133 119.9878 120.0025 120.039 119.9576 120.0077 120.0022 119.9901 120.0069 119.9984 119.9946 120.0001 119.9991 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 2 2 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 13 13 14 14 10 10 14 14 10 10 13 13 15 15 16 16 11 11 16 16 11 11 15 15 2 2 23 23 3 3 24 24 2 2 26 26 3 3 27 27 4 4 30 30 4 4 31 31 5 5 32 32 5 5 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 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 2 2 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 8 7 9 10 23 10 23 12 26 12 26 11 24 11 24 12 27 12 27 6 25 6 25 17 30 17 30 18 31 18 31 7 28 7 28 19 32 19 32 20 33 20 33 4 25 4 25 5 28 5 28 9 29 9 29 8 29 8 29 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 39 -179.8654 -0.001 179.9685 -0.003 1.7765 179.9808 -178.0969 0.1073 0.0031 -179.9643 179.8626 -0.1048 1.9214 -179.9351 -178.1059 0.0376 0.0046 179.9943 -179.9658 0.0239 20.0047 -160.8384 -160.0013 19.1555 -179.9834 1.4475 0.0227 -178.5465 179.9937 0.0792 -0.0124 -179.9268 20.0028 -160.8128 -159.9991 19.1854 -179.9833 1.4823 0.0185 -178.5158 179.9888 0.086 -0.0131 -179.9159 179.0706 -0.0504 0.9722 -178.1487 179.0654 -0.0803 1.0227 -178.123 -0.0013 -179.9918 179.967 -0.0236 -0.0023 179.9883 -179.9922 -0.0016 -0.0206 -179.6897 178.6253 -1.0438 0.0 -179.991 179.9163 -0.0748 -0.0206 -179.6754 178.5986 -1.0561 0.0097 -179.9951 179.9149 -0.0899 0.0082 -179.9108 179.6776 -0.2414 0.0021 179.9211 179.9931 -0.0879 0.0176 -179.9144 179.6727 -0.2593 -0.0121 179.9199 179.9927 -0.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 207 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11211 LenP2D= 35156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.94D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00582 0.01156 0.01326 0.01900 0.01911 0.01925 0.01941 0.01983 0.02054 0.02077 0.02116 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02168 0.02176 0.02189 0.02200 0.02214 0.02221 0.02239 0.02249 0.02268 0.02295 0.02346 0.02397 0.02524 0.02684 0.02729 0.13746 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16031 0.16080 0.16306 0.21918 0.21999 0.22000 0.22001 0.22007 0.22019 0.22084 0.22304 0.23074 0.23173 0.23503 0.23612 0.24993 0.25005 0.25148 0.26059 0.29104 0.34858 0.35055 0.35100 0.35131 0.35205 0.35226 0.35257 0.35262 0.35265 0.35266 0.35269 0.35276 0.35295 0.35349 0.35371 0.35427 0.35473 0.35929 0.36433 0.37915 0.38930 0.42183 0.42358 0.42531 0.42829 0.44283 0.44795 0.45481 0.46482 0.46490 0.46529 0.46631 0.46792 0.47527 0.48018 0.48557 0.50435 0.54132 0.54466 0.54919 0.57052 RFO step: Lambda=-2.24827946D-08. 1 2 3 0.00328032 0.00000660 0.00000000 0.00000381 0.00000003 0.00000003 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 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 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 2.59221 2.59224 2.78127 2.69737 2.78125 2.69737 2.77759 2.69683 2.69389 2.77758 2.69683 2.69389 2.58739 2.07510 2.58739 2.07510 2.66355 2.06934 2.66355 2.06934 2.07647 2.07647 2.06946 2.66072 2.07049 2.66536 2.07307 2.66072 2.07049 2.66536 2.07307 2.67796 2.07107 2.67222 2.07059 2.67797 2.07106 2.67221 2.07058 2.07045 2.07046 2.07909 2.07056 2.12481 2.08782 2.07055 2.12480 2.08784 2.15441 2.07094 2.05784 2.15444 2.07092 2.05783 2.16201 2.01387 2.10730 2.16204 2.01389 2.10725 2.07936 2.09221 2.11162 2.07937 2.09218 2.11164 2.22041 2.03725 2.02552 2.22041 2.03722 2.02555 2.07894 2.10212 2.10212 2.10995 2.09238 2.08085 2.11630 2.07491 2.09198 2.10996 2.09240 2.08083 2.11631 2.07492 2.09196 2.10183 2.09053 2.09082 2.09539 2.09263 2.09517 2.10183 2.09054 2.09082 2.09538 2.09263 2.09517 2.08507 2.09822 2.09990 2.08507 2.09822 2.09990 -3.14139 0.00029 -3.14124 0.00037 0.00363 -3.13854 -3.13804 0.00297 -0.00065 3.14109 3.14103 -0.00041 0.00340 -3.13843 -3.13822 0.00314 -0.00066 3.14104 3.14095 -0.00053 0.00397 -3.13798 -3.13775 0.00348 -3.14149 0.00045 0.00024 -3.14101 3.14140 0.00010 -0.00032 3.14157 -0.00179 3.13983 3.13991 -0.00165 3.14151 -0.00027 -0.00019 3.14121 -3.14149 0.00014 0.00021 -3.14134 -3.14158 0.00037 0.00062 -3.14061 3.14136 -0.00027 0.00002 3.14158 0.00034 -3.14125 -3.14141 0.00020 0.00029 -3.14131 -3.14142 0.00017 -0.00002 -3.14144 3.14123 -0.00020 0.00018 -3.14145 3.14148 -0.00015 0.00006 3.14156 -3.14134 0.00016 -0.00010 3.14158 3.14145 -0.00006 -0.00012 -3.14154 3.14130 -0.00012 0.00005 3.14147 -3.14151 -0.00009 0.00005 -3.14159 -3.14145 0.00010 -0.00003 -3.14158 3.14147 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -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 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00001 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 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0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00007 -0.00003 -0.00004 0.00008 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00001 -0.00003 0.00004 0.00001 -0.00007 0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00021 -0.00010 -0.00024 -0.00195 -0.00168 -0.00173 -0.00146 0.00045 0.00032 0.00022 0.00009 -0.00196 -0.00183 -0.00182 -0.00169 0.00045 0.00033 0.00030 0.00019 -0.00223 -0.00212 -0.00211 -0.00200 -0.00004 -0.00026 -0.00016 -0.00039 0.00007 -0.00005 0.00018 0.00007 0.00092 0.00081 0.00091 0.00080 0.00008 0.00017 0.00009 0.00018 -0.00012 -0.00009 -0.00012 -0.00010 -0.00003 -0.00014 -0.00031 -0.00042 0.00015 0.00026 0.00002 0.00013 -0.00024 -0.00023 -0.00010 -0.00009 -0.00019 -0.00020 -0.00007 -0.00008 0.00004 -0.00006 0.00027 0.00016 -0.00009 -0.00008 0.00002 0.00003 -0.00001 0.00003 -0.00009 -0.00006 0.00007 0.00000 0.00005 -0.00002 0.00005 -0.00003 0.00016 0.00008 -0.00003 0.00005 -0.00004 0.00004 -0.00005 -0.00002 -0.00008 -0.00005 0.00002 -0.00001 0.00009 0.00006 2.59222 2.59224 2.78123 2.69741 2.78123 2.69738 2.77759 2.69685 2.69390 2.77755 2.69686 2.69392 2.58742 2.07509 2.58742 2.07510 2.66353 2.06934 2.66354 2.06934 2.07647 2.07646 2.06946 2.66069 2.07049 2.66534 2.07307 2.66069 2.07050 2.66534 2.07307 2.67796 2.07107 2.67222 2.07059 2.67796 2.07107 2.67222 2.07059 2.07046 2.07046 2.07910 2.07061 2.12479 2.08778 2.07058 2.12480 2.08780 2.15439 2.07095 2.05784 2.15444 2.07095 2.05780 2.16203 2.01388 2.10727 2.16205 2.01390 2.10723 2.07937 2.09214 2.11167 2.07937 2.09214 2.11168 2.22038 2.03732 2.02549 2.22037 2.03730 2.02551 2.07893 2.10213 2.10212 2.10995 2.09232 2.08092 2.11629 2.07488 2.09202 2.10997 2.09233 2.08088 2.11631 2.07488 2.09200 2.10182 2.09054 2.09082 2.09539 2.09264 2.09516 2.10183 2.09053 2.09082 2.09539 2.09263 2.09516 2.08508 2.09822 2.09989 2.08507 2.09822 2.09990 -3.14137 0.00008 -3.14135 0.00013 0.00168 -3.14022 -3.13977 0.00151 -0.00020 3.14141 3.14125 -0.00033 0.00144 -3.14027 -3.14004 0.00144 -0.00022 3.14137 3.14125 -0.00034 0.00174 -3.14010 -3.13986 0.00148 -3.14152 0.00019 0.00008 -3.14139 3.14147 0.00005 -0.00014 -3.14155 -0.00088 3.14064 3.14082 -0.00085 -3.14159 -0.00010 -0.00010 3.14139 3.14158 0.00005 0.00009 -3.14144 3.14157 0.00023 0.00031 -3.14103 3.14151 0.00000 0.00004 -3.14148 0.00010 -3.14147 -3.14151 0.00010 0.00010 -3.14151 -3.14149 0.00009 0.00002 -3.14151 3.14150 -0.00004 0.00009 -3.14153 3.14150 -0.00012 0.00006 3.14159 -3.14143 0.00010 -0.00003 3.14158 3.14150 -0.00008 -0.00007 -3.14157 3.14146 -0.00004 0.00002 3.14152 -3.14155 -0.00005 0.00000 3.14158 -3.14153 0.00004 -0.00001 -3.14159 3.14156 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.018638 0.003281 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.675382e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 6 8 7 9 10 13 14 11 15 16 10 23 11 24 12 26 12 27 25 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 38 39 1.3717 1.3718 1.4718 1.4274 1.4718 1.4274 1.4698 1.4271 1.4255 1.4698 1.4271 1.4255 1.3692 1.0981 1.3692 1.0981 1.4095 1.095 1.4095 1.095 1.0988 1.0988 1.0951 1.408 1.0957 1.4104 1.097 1.408 1.0957 1.4105 1.097 1.4171 1.096 1.4141 1.0957 1.4171 1.096 1.4141 1.0957 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 6 1 1 7 10 10 13 11 11 15 2 2 10 3 3 11 2 2 12 3 3 12 4 4 6 5 5 7 8 8 9 4 4 17 4 4 18 5 5 19 5 5 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 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 3 6 8 8 7 9 9 13 14 14 15 16 16 10 23 23 11 24 24 12 26 26 12 27 27 6 25 25 7 28 28 9 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 119.1233 118.6341 121.7428 119.6231 118.6337 121.7421 119.6242 123.4386 118.6561 117.9053 123.4402 118.655 117.9048 123.8742 115.3865 120.7393 123.8757 115.3877 120.7366 119.1385 119.8747 120.9869 119.1389 119.8732 120.988 127.2202 116.7258 116.054 127.2202 116.7241 116.0557 119.1144 120.4427 120.4428 120.8913 119.8848 119.2239 121.2549 118.8836 119.8615 120.8916 119.8859 119.2225 121.2555 118.8842 119.8603 120.4259 119.7788 119.7953 120.0568 119.8986 120.0446 120.4259 119.779 119.795 120.0566 119.8991 120.0444 119.4657 120.219 120.3153 119.4656 120.2191 120.3153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 2 2 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 13 13 14 14 10 10 14 14 10 10 13 13 15 15 16 16 11 11 16 16 11 11 15 15 2 2 23 23 3 3 24 24 2 2 26 26 3 3 27 27 4 4 30 30 4 4 31 31 5 5 32 32 5 5 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 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 7 7 7 7 8 8 8 8 9 9 9 9 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 2 2 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 6 8 7 9 10 23 10 23 12 26 12 26 11 24 11 24 12 27 12 27 6 25 6 25 17 30 17 30 18 31 18 31 7 28 7 28 19 32 19 32 20 33 20 33 4 25 4 25 5 28 5 28 9 29 9 29 8 29 8 29 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 -179.9884 0.0166 -179.98 0.0213 0.2082 -179.8253 -179.7966 0.1699 -0.0371 179.9714 179.9679 -0.0236 0.1947 -179.8191 -179.8065 0.1797 -0.0381 179.9683 179.9632 -0.0304 0.2276 -179.7932 -179.78 0.1993 -179.9939 0.026 0.0136 -179.9665 179.989 0.0056 -0.0181 -180.0015 -0.1026 179.8991 179.9038 -0.0945 -180.0045 -0.0155 -0.0109 179.9781 180.006 0.0083 0.0121 -179.9856 180.0005 0.0212 0.0357 -179.9436 179.9864 -0.0153 0.0009 -180.0008 0.0194 -179.9802 -179.9893 0.0112 0.0165 -179.984 -179.9899 0.0096 -0.0012 -179.9915 179.979 -0.0113 0.0103 -179.9918 179.9935 -0.0086 0.0035 179.9983 -179.9856 0.0092 -0.0058 179.9991 179.9919 -0.0032 -0.0071 -179.9972 179.9832 -0.0069 0.0026 179.9927 -179.9953 -0.0052 0.003 180.0004 -179.9917 0.0056 -0.0019 -179.9992 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 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5.233578 6.514303 4.225767 9.072940 2.189814 7.661878 2.808404 6.976210 4.838730 7.752542 2.796721 6.245274 10.303676 9.299302 1.095655 3.442908 11.535973 10.651273 2.165452 3.921363 11.701820 3.438459 8.635090 2.181358 6.880387 8.067142 4.453977 3.877118 6.913233 10.391113 8.521195 0.000000 4.853039 6.103572 5.003464 6.579164 2.178633 6.454528 4.049457 7.296929 6.378918 5.759841 2.680586 7.409484 7.999929 6.188816 3.437720 1.097020 8.896644 7.313615 3.914636 2.175678 8.604039 3.439998 7.548832 4.720366 4.661381 8.262886 6.766432 2.380517 8.444537 8.521063 5.165877 4.351068 0.000000 7.491020 6.630031 8.828427 3.455967 10.914643 5.167812 9.847215 7.324616 9.411018 4.719496 9.724088 8.729635 2.171716 3.913584 12.241146 10.885402 1.095961 3.438516 13.368523 12.141695 2.180099 13.331667 4.665326 10.875749 5.631414 6.914947 10.505608 8.739704 9.395182 2.487234 5.010602 12.469110 9.966098 0.000000 7.245297 7.164114 8.545159 3.460108 8.966620 5.946428 8.956262 8.434031 9.665607 4.664945 8.240650 9.610111 3.921496 2.175001 10.393688 8.402327 3.440449 1.095707 11.187632 9.368398 2.179836 10.732330 6.277849 10.051206 4.742842 8.599186 10.671379 7.142278 10.585391 5.017068 2.502832 10.976295 7.324315 4.346861 0.000000 7.491064 8.828457 6.630055 10.914680 3.455970 9.847267 5.167845 9.411050 7.324641 9.724131 4.719510 8.729659 12.241153 10.885475 2.171718 3.913576 13.368542 12.141775 1.095960 3.438512 13.331720 2.180098 10.875783 4.665320 8.739733 10.505638 6.914945 5.631403 9.395202 12.469062 9.966192 2.487216 5.010595 14.367261 12.274861 0.000000 7.245295 8.545148 7.164116 8.966555 3.460117 8.956260 5.946426 9.665611 8.434046 8.240613 4.664933 9.610123 10.393595 8.402294 3.921496 2.175009 11.187546 9.368371 3.440447 1.095706 10.732274 2.179831 10.051211 6.277815 7.142237 10.671391 8.599186 4.742778 10.585409 10.976155 7.324315 5.017070 2.502823 12.274757 9.172029 4.346855 0.000000 8.303907 7.806375 9.673619 3.953979 10.889437 6.374049 10.397609 8.819131 10.550497 5.422838 9.941435 10.159201 3.443864 3.441221 12.298306 10.532660 2.184388 2.182679 13.238786 11.618861 1.095637 12.935929 6.264858 11.486796 5.969892 8.666342 11.626783 8.862414 10.988230 4.340074 4.346845 12.736662 9.496150 2.513148 2.515701 14.302731 11.527841 0.000000 8.303928 9.673628 7.806390 10.889422 3.953988 10.397633 6.374067 10.550517 8.819155 9.941437 5.422840 10.159222 12.298261 10.532679 3.443868 3.441220 13.238749 11.618887 2.184392 2.182678 12.935926 1.095638 11.486815 6.264840 8.862408 11.626805 8.666346 5.969850 10.988253 12.736563 9.496198 4.340066 4.346835 14.302675 11.527895 2.513147 2.515695 13.798849 0.000000 0.3609233 0.1178705 0.0888531 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11121 LenP2D= 34783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.72D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -863.658923956387 -863.771308161891 -0.112384205504 -863.951340343418 -0.180032181527 -863.945763639982 0.005576703436 -863.963870877961 -0.018107237979 -863.964785713777 -0.000914835816 -863.964819696408 -0.000033982632 -863.964826915399 -0.000007218991 -863.964859574839 -0.000032659440 -863.964859729530 -0.000000154691 -863.964859798695 -0.000000069165 -863.964859918540 -0.000000119845 -863.964859923906 -0.000000005366 -863.964859924307 -0.000000000401 -863.964859924329 -0.000000000022 -863.964859924358 -0.000000000029 -863.964859924 16 8.608848851446e+02 -4.926196432487e+03 1.741631145773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96471934e-02 -4.63034370e-01 -1.00556083e-03 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 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 1 0.006230912 0.000685444 -0.000015416 -0.039148088 0.045833616 0.000924049 0.020752762 0.031685982 -0.000904742 0.015600874 -0.016666097 0.001410003 -0.036518252 -0.030207430 -0.001585042 0.004355182 -0.011341553 0.000082808 0.004817843 -0.005428567 0.000138030 -0.000470372 -0.030481126 0.000122467 0.003291683 -0.022796952 -0.000186135 0.004280864 0.006450327 -0.001288428 0.004785272 0.012575378 0.001351286 0.000312789 -0.020599858 0.000010700 -0.021059231 -0.004611712 0.005661311 0.002622395 0.014729572 -0.002972857 0.028141317 -0.004826365 -0.007366428 0.000207307 0.021340652 0.004821294 -0.006675936 -0.006987589 0.003124148 0.001592188 0.010092250 -0.004205410 0.008313140 -0.007404719 -0.003703756 -0.001488638 0.011834010 0.004773910 -0.012320872 0.009253179 -0.001029443 0.012232944 0.009044802 0.000980744 -0.008198096 -0.002671442 -0.000190869 0.008167190 -0.002668937 0.000097536 0.008908475 -0.001513992 -0.001716137 -0.006817399 0.000141112 0.000005906 0.006663034 -0.000085068 -0.000009349 -0.008762436 -0.001501724 0.001637721 0.000196937 -0.006776338 -0.000008609 0.004747344 -0.005777724 0.001620505 0.006694022 -0.000061915 -0.001316265 -0.004960823 -0.005921705 -0.001538665 -0.006780927 -0.000192754 0.001289902 -0.005695276 -0.002638146 0.002334760 0.000006566 0.006233955 -0.002163126 0.005831748 -0.002498834 -0.002326277 0.000179640 0.006220552 0.002143261 -0.005630601 0.003780839 0.000106062 0.005594520 0.003758876 -0.000109451 0.045833616 0.011024965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.986158228190 -863.986410195166 -0.000251966976 -863.986410891533 -0.000000696366 -863.986519615901 -0.000108724368 -863.986517921710 0.000001694191 -863.986520246779 -0.000002325069 -863.986520233356 0.000000013423 -863.986520255057 -0.000000021701 -863.986520255518 -0.000000000461 -863.986520255602 -0.000000000084 -863.986520255648 -0.000000000047 -863.986520256 11 8.593998468641e+02 -4.876977941977e+03 1.717847207331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.990727 -9.947062 -9.947061 -9.923301 -9.918955 -9.918952 -9.913643 -9.913636 -9.909302 -9.909299 -9.908992 -9.908991 -9.908276 -9.908275 -9.907739 -9.907738 -9.907038 -9.907036 -9.905694 -9.905683 -9.904615 -9.904608 -0.864125 -0.780924 -0.780312 -0.741024 -0.730888 -0.716792 -0.698024 -0.676952 -0.676705 -0.663871 -0.644942 -0.593402 -0.580070 -0.552476 -0.551964 -0.543492 -0.535026 -0.503854 -0.501775 -0.466301 -0.460889 -0.455326 -0.433109 -0.429541 -0.417020 -0.410496 -0.399300 -0.397617 -0.385091 -0.379868 -0.374252 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15969 0.83035 0.87997 0.76083 0.92099 1.16294 0.85359 -0.08996 0.33218 0.28672 1.17442 0.81393 0.77113 0.37616 0.88991 0.91830 0.75800 -0.13038 0.01781 0.20764 1.17442 0.81393 0.77113 0.37617 0.88992 0.91828 0.75800 -0.13038 0.01781 0.20764 1.17439 0.81393 0.75844 0.41617 0.91241 0.91891 0.76510 -0.23858 -0.22098 0.21169 1.17439 0.81393 0.75844 0.41616 0.91243 0.91892 0.76508 -0.23861 -0.22103 0.21177 1.17436 0.81389 0.74943 0.57052 0.90710 0.93710 0.77235 0.10695 0.06049 0.25872 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0.93662 0.91585 0.75155 0.13557 -0.02063 0.24765 1.17441 0.81413 0.75434 0.53194 0.91313 0.94047 0.75201 -0.04038 0.15350 0.24565 1.17443 0.81415 0.75627 0.53201 0.92871 0.91938 0.75054 0.08426 0.03692 0.24565 1.17443 0.81415 0.75627 0.53201 0.92874 0.91938 0.75051 0.08426 0.03688 0.24568 0.51771 0.26144 0.51771 0.26144 0.51068 0.22602 0.51475 0.25133 0.51475 0.25133 0.51068 0.22603 0.51559 0.24915 0.51816 0.25777 0.51593 0.25274 0.51816 0.25777 0.51593 0.25274 0.51616 0.25858 0.51615 0.25689 0.51616 0.25858 0.51615 0.25689 0.51574 0.25471 0.51574 0.25471 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 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 H -0.097293 0.203090 0.203091 0.488518 0.488526 -0.350897 -0.350898 -0.351065 -0.351064 -0.309775 -0.309771 -0.196147 -0.385058 -0.400285 -0.385060 -0.400285 -0.239176 -0.239205 -0.239175 -0.239207 -0.242315 -0.242315 0.220852 0.220851 0.263298 0.233926 0.233925 0.263295 0.235254 0.224077 0.231333 0.224075 0.231330 0.225262 0.226960 0.225263 0.226961 0.229552 0.229552 0.00000 -2.94028551e-06 -3.74468198e-01 -1.50816618e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.9518 -0.0004 0.9518 -103.8557 -102.7951 -140.3353 0.0006 -0.5193 -0.0159 11.8063 12.8670 -24.6733 0.0006 -0.5193 -0.0159 0.2417 -18.6734 0.1277 0.0681 6.1251 0.3900 0.0882 -3.6973 -0.1316 0.2564 -10086.3867 -3381.2066 -159.7461 0.2915 35.3738 0.3447 -0.8914 78.5205 -0.9865 -2248.7334 -2237.6591 -768.3518 -0.4697 18.5221 0.1448 0 -863.9865203 5.179E-9 1.021E-5 8.777725,9.5662656,-18.3439906,0.0004639,-0.3860925,-0.0118179 C01 [X(C21H17N1)] -0.0000029 -0.3744682 -0.0001508 @ 0.000006616 -0.000026146 0.000003219 0.000004560 0.000025850 0.000020904 -0.000016508 0.000029475 -0.000023218 0.000025146 -0.000014003 0.000006395 -0.000022747 -0.000008794 0.000000511 0.000007070 -0.000015916 -0.000001777 0.000000101 -0.000015096 0.000009541 0.000003861 -0.000021784 0.000003216 0.000002785 -0.000018096 -0.000006373 -0.000028284 0.000023553 0.000009638 0.000024628 0.000022469 -0.000013263 -0.000001603 0.000010995 -0.000000355 -0.000010482 0.000010926 0.000000466 -0.000012559 0.000010124 -0.000001440 0.000014126 0.000007063 -0.000008594 0.000013622 0.000016885 0.000005634 0.000012666 -0.000007559 0.000001307 0.000004376 -0.000009335 -0.000004092 -0.000013307 -0.000004210 0.000000766 -0.000006690 -0.000011537 0.000007399 -0.000001392 0.000001711 0.000000098 0.000003992 -0.000000913 -0.000002320 0.000001904 0.000000506 -0.000006728 -0.000004032 -0.000002106 0.000013928 0.000003344 -0.000004691 -0.000003556 -0.000001840 0.000007829 -0.000006379 0.000000268 0.000005910 0.000007026 -0.000005130 -0.000007228 -0.000004867 0.000000100 0.000000681 0.000000848 -0.000003454 -0.000000719 -0.000005698 0.000001692 -0.000001548 0.000000485 0.000000511 -0.000000338 0.000000277 -0.000002018 -0.000003720 -0.000001725 -0.000000898 0.000000633 0.000000534 -0.000001260 0.000000990 0.000001742 0.000000723 0.000000256 -0.000001565 0.000000386 0.000001001 -0.000002080 0.000000930 -0.000001285 -0.000002120 -0.000001204 -0.000001833 0.000002218 266.23139999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,16,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s2;s3;s4s6;s5s7;s8s9;s4;s4;s5;s5;s13;s14;s15;s16;s17s18;s19s20;s6;s7;s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000095461 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,16,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s2;s3;s4s6;s5s7;s8s9;s4;s4;s5;s5;s13;s14;s15;s16;s17s18;s19s20;s6;s7;s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9696.inp" -scrdir="/scratch/" chk=000095461-Freq.chk nprocshared=4 mem=7GB #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 000095461 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 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 1 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 1.0078250 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 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 (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| 0.000031 0.000011 0.033972 0.007796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.594491e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.7443553358 254 596 254 75 75 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 39 39 39 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,16,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s2;s3;s4s6;s5s7;s8s9;s4;s4;s5;s5;s13;s14;s15;s16;s17s18;s19s20;s6;s7;s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.371741 0.000000 1.371753 2.365372 0.000000 4.359662 3.898901 5.731329 0.000000 4.359679 5.731334 3.898901 7.460455 0.000000 2.445976 1.471784 3.705916 2.543563 6.553967 0.000000 2.445975 3.705903 1.471776 6.553941 2.543559 4.890405 0.000000 2.445270 1.427386 2.790361 5.049462 6.605192 2.506074 4.262133 0.000000 2.445273 2.790355 1.427386 6.605184 5.049464 4.262134 2.506080 2.430343 0.000000 2.893070 2.507425 4.264721 1.469840 6.300446 1.369185 5.145793 3.781452 5.150428 0.000000 2.893091 4.264731 2.507437 6.300438 1.469834 5.145817 1.369186 5.150444 3.781468 5.031215 0.000000 2.836116 2.446092 2.446094 6.312692 6.312695 3.791454 3.791456 1.409491 1.409489 4.951586 4.951601 0.000000 5.334024 4.557520 6.683149 1.427100 8.797573 3.086069 7.676162 5.425512 7.347513 2.551234 7.571709 6.798924 0.000000 5.138165 4.989721 6.471784 1.425547 7.457147 3.790997 7.035016 6.265059 7.530218 2.490431 6.506425 7.435805 2.443981 0.000000 5.334063 6.683173 4.557538 8.797604 1.427100 7.676209 3.086093 7.347537 5.425527 7.571745 2.551247 6.798938 10.101398 8.860905 0.000000 5.138164 6.471775 4.989715 7.457110 1.425545 7.035022 3.790983 7.530218 6.265060 6.506404 2.490410 7.435806 8.860838 7.181421 2.443973 0.000000 6.686900 5.961593 8.047745 2.466233 9.912653 4.491192 8.977448 6.822085 8.750383 3.832681 8.766584 8.202108 1.407994 2.817624 11.260183 9.832041 0.000000 6.535585 6.302209 7.876695 2.471436 8.747599 5.006272 8.439102 7.510896 8.907929 3.797374 7.867975 8.740984 2.825796 1.410446 10.164794 8.352726 2.445258 0.000000 6.686934 8.047765 5.961610 9.912672 2.466235 8.977489 4.491215 8.750405 6.822104 8.766611 3.832688 8.202125 11.260171 9.832096 1.407993 2.817617 12.355631 11.072160 0.000000 6.535592 7.876692 6.302214 8.747559 2.471444 8.439112 5.006275 8.907938 7.510911 7.867956 3.797365 8.740997 10.164725 8.352721 2.825797 1.410451 11.072099 9.438054 2.445257 0.000000 7.209778 6.718444 8.580005 2.858346 9.899190 5.294874 9.322868 7.756755 9.456663 4.327266 8.905105 9.084539 2.451854 2.446809 11.297458 9.615124 1.417116 1.414076 12.278845 10.753284 0.000000 7.209799 8.580014 6.718456 9.899178 2.858352 9.322892 5.294890 9.456680 7.756775 8.905108 4.327266 9.084557 11.297415 9.615147 2.451857 2.446807 12.278812 10.753313 1.417119 1.414074 12.039975 0.000000 3.403252 2.181220 4.543997 2.828629 7.623594 1.098094 5.835983 2.659768 4.837459 2.148825 6.198088 4.064456 2.825404 4.229205 8.708772 8.131994 4.195001 5.248452 10.030026 9.536729 5.240876 10.409101 0.000000 3.403265 4.544004 2.181229 7.623578 2.828579 5.835999 1.098095 4.837486 2.659805 6.198073 2.148798 4.064490 8.708742 8.131986 2.825377 4.229156 10.029999 9.536718 4.194981 5.248420 10.409082 5.240853 6.717847 0.000000 2.502898 2.682435 3.814407 2.195566 5.293038 2.098492 4.428143 4.097624 4.934241 1.098820 4.104903 5.043271 3.504798 2.661308 6.609880 5.423155 4.661717 4.070304 7.755463 6.775811 4.895257 7.835664 3.090567 5.517062 0.000000 3.426112 2.189448 3.884835 5.142447 7.676309 2.720401 5.356511 1.095047 3.432235 4.088560 6.214586 2.185193 5.222759 6.477107 8.441352 8.556802 6.564890 7.604716 9.843344 9.945988 7.648708 10.531954 2.408152 5.920076 4.649076 0.000000 3.426108 3.884829 2.189434 7.676297 5.142423 5.356512 2.720392 3.432244 1.095048 6.214566 4.088554 2.185204 8.441328 8.556794 5.222744 6.477089 9.843322 9.945973 6.564882 7.604713 10.531934 7.648707 5.920052 2.408174 5.928754 4.353763 0.000000 2.502964 3.814462 2.682491 5.293047 2.195541 4.428207 2.098512 4.934304 4.097681 4.104931 1.098819 5.043332 6.609861 5.423188 3.504793 2.661247 7.755449 6.775838 4.661696 4.070249 7.835670 4.895217 5.517123 3.090563 3.109194 5.928824 4.649108 0.000000 3.931228 3.445618 3.445621 7.225199 7.225200 4.681964 4.681969 2.179473 2.179472 5.921039 5.921054 1.095112 7.575843 8.411410 7.575853 8.411414 8.960512 9.680859 8.960527 9.680876 9.931237 9.931256 4.767759 4.767797 6.094413 2.528142 2.528160 6.094474 0.000000 5.233498 4.225717 6.514240 2.189801 9.072856 2.808342 7.661788 4.838693 6.976153 2.796673 7.752457 6.245235 1.095654 3.442906 10.303621 9.299185 2.165466 3.921362 11.535906 10.651154 3.438465 11.701724 2.181352 8.635025 3.877077 4.453981 8.067089 6.880322 6.913205 0.000000 4.853043 5.003464 6.103580 2.178628 6.579226 4.049469 6.454527 6.378906 7.296922 2.680602 5.759879 7.409471 3.437722 1.097020 8.000016 6.188846 3.914643 2.175687 8.896723 7.313639 3.440008 8.604089 4.720405 7.548820 2.380581 6.766435 8.262869 4.661434 8.444520 4.351054 0.000000 5.233578 6.514304 4.225767 9.072940 2.189814 7.661878 2.808404 6.976209 4.838731 7.752541 2.796720 6.245274 10.303676 9.299303 1.095655 3.442908 11.535973 10.651273 2.165452 3.921364 11.701820 3.438459 8.635090 2.181358 6.880387 8.067142 4.453976 3.877118 6.913233 10.391113 8.521195 0.000000 4.853039 6.103572 5.003464 6.579164 2.178633 6.454528 4.049457 7.296929 6.378918 5.759841 2.680586 7.409484 7.999929 6.188817 3.437720 1.097020 8.896644 7.313615 3.914636 2.175678 8.604039 3.439997 7.548832 4.720366 4.661381 8.262886 6.766432 2.380516 8.444538 8.521063 5.165877 4.351068 0.000000 7.491019 6.630030 8.828426 3.455967 10.914643 5.167811 9.847214 7.324615 9.411018 4.719496 9.724088 8.729634 2.171715 3.913583 12.241146 10.885402 1.095960 3.438516 13.368523 12.141695 2.180100 13.331667 4.665325 10.875748 5.631414 6.914946 10.505608 8.739704 9.395181 2.487233 5.010602 12.469109 9.966098 0.000000 7.245297 7.164114 8.545159 3.460108 8.966620 5.946427 8.956262 8.434031 9.665606 4.664945 8.240651 9.610111 3.921496 2.175001 10.393688 8.402327 3.440448 1.095706 11.187632 9.368398 2.179835 10.732330 6.277848 10.051205 4.742842 8.599185 10.671379 7.142278 10.585391 5.017068 2.502831 10.976294 7.324315 4.346861 0.000000 7.491064 8.828457 6.630055 10.914680 3.455969 9.847267 5.167844 9.411050 7.324641 9.724131 4.719510 8.729659 12.241153 10.885475 2.171717 3.913576 13.368542 12.141774 1.095959 3.438512 13.331719 2.180098 10.875783 4.665320 8.739733 10.505638 6.914945 5.631403 9.395202 12.469061 9.966192 2.487215 5.010594 14.367260 12.274861 0.000000 7.245295 8.545148 7.164116 8.966555 3.460117 8.956260 5.946426 9.665611 8.434046 8.240613 4.664933 9.610124 10.393595 8.402295 3.921497 2.175009 11.187546 9.368370 3.440448 1.095706 10.732273 2.179832 10.051211 6.277815 7.142236 10.671391 8.599186 4.742778 10.585409 10.976155 7.324315 5.017070 2.502822 12.274756 9.172028 4.346856 0.000000 8.303907 7.806375 9.673618 3.953979 10.889437 6.374048 10.397609 8.819131 10.550497 5.422838 9.941435 10.159201 3.443863 3.441220 12.298307 10.532660 2.184387 2.182680 13.238786 11.618861 1.095636 12.935929 6.264858 11.486795 5.969892 8.666341 11.626783 8.862413 10.988230 4.340073 4.346845 12.736661 9.496150 2.513148 2.515700 14.302731 11.527841 0.000000 8.303929 9.673629 7.806390 10.889421 3.953988 10.397633 6.374067 10.550517 8.819156 9.941437 5.422840 10.159223 12.298260 10.532680 3.443869 3.441220 13.238749 11.618887 2.184393 2.182678 12.935925 1.095638 11.486815 6.264841 8.862408 11.626805 8.666346 5.969850 10.988254 12.736563 9.496198 4.340066 4.346835 14.302674 11.527895 2.513148 2.515695 13.798849 0.000000 C21H17N 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 0 266.23139999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,14,15,16,8,9,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:39N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s2;s3;s4s6;s5s7;s8s9;s4;s4;s5;s5;s13;s14;s15;s16;s17s18;s19s20;s6;s7;s10;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3609233 0.1178705 0.0888531 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= 13861 NPrTT= 71389 LenC2= 11121 LenP2D= 34783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.72D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -863.712263594636 -863.813006161796 -0.100742567160 -863.968226318709 -0.155220156912 -863.962289063412 0.005937255297 -863.984937478740 -0.022648415328 -863.986336350121 -0.001398871381 -863.986399685007 -0.000063334886 -863.986410476475 -0.000010791467 -863.986519956392 -0.000109479917 -863.986520058317 -0.000000101925 -863.986520226894 -0.000000168577 -863.986520388237 -0.000000161343 -863.986520399591 -0.000000011355 -863.986520400515 -0.000000000924 -863.986520400562 -0.000000000047 -863.986520400551 0.000000000011 -863.986520401 16 8.593998486153e+02 -4.876977921500e+03 1.717847197148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712542. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.41D+03 2.74D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.14D+02 2.80D+00. 117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.65D+00 1.55D-01. 117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.19D-04 2.46D-03. 91 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 8.48D-08 3.06D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.67D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.69D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.822 -0.002 359.667 0.256 -0.108 87.548 754.021 -0.007 832.832 0.702 -0.319 130.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3118S 2017-06-20T19:51:32.000+02:00 -13.99073 -9.94706 -9.94706 -9.92330 -9.91896 -9.91895 -9.91364 -9.91364 -9.90930 -9.90930 -9.90899 -9.90899 -9.90828 -9.90827 -9.90774 -9.90774 -9.90704 -9.90704 -9.90569 -9.90568 -9.90461 -9.90461 -0.86412 -0.78092 -0.78031 -0.74102 -0.73089 -0.71679 -0.69802 -0.67695 -0.67671 -0.66387 -0.64494 -0.59340 -0.58007 -0.55248 -0.55196 -0.54349 -0.53503 -0.50385 -0.50177 -0.46630 -0.46089 -0.45533 -0.43311 -0.42954 -0.41702 -0.41050 -0.39930 -0.39762 -0.38509 -0.37987 -0.37425 -0.37341 -0.36802 -0.36524 -0.34966 -0.33668 -0.33515 -0.33288 -0.33268 -0.32104 -0.30618 -0.30401 -0.29755 -0.29542 -0.29211 -0.27370 -0.25373 -0.24641 -0.22864 -0.22861 -0.20298 -0.19742 -0.18544 -0.09205 -0.08632 -0.04035 -0.03936 -0.03651 -0.02160 0.01728 0.03414 0.08789 0.09064 0.09195 0.09723 0.10531 0.10919 0.10954 0.11539 0.12126 0.12530 0.13082 0.13086 0.13785 0.13822 0.14008 0.14488 0.16042 0.16642 0.18594 0.19174 0.19933 0.20234 0.20725 0.20894 0.22347 0.22424 0.22904 0.24861 0.24865 0.25620 0.25862 0.26247 0.26743 0.27025 0.27237 0.27609 0.27945 0.28297 0.29450 0.29484 0.30245 0.30481 0.30958 0.31711 0.32054 0.32736 0.33259 0.33501 0.34148 0.34197 0.34436 0.35135 0.35734 0.35740 0.36196 0.37199 0.37324 0.37549 0.37555 0.37932 0.38479 0.38978 0.39205 0.39494 0.40149 0.40521 0.40743 0.41005 0.41609 0.41935 0.43003 0.43657 0.43758 0.45115 0.45143 0.45531 0.45565 0.46140 0.47284 0.48434 0.48635 0.49583 0.50373 0.51332 0.53045 0.53126 0.53733 0.54894 0.55756 0.58817 0.59159 0.60454 0.61102 0.61298 0.62620 0.63673 0.65203 0.65571 0.66393 0.67213 0.67313 0.68526 0.69409 0.71319 0.72310 0.72758 0.76844 0.77829 0.83470 0.86832 0.87750 0.89602 0.91044 0.91230 0.91670 0.92902 0.93614 0.94221 0.94899 0.95084 0.97639 0.98285 0.99532 1.01098 1.03178 1.04042 1.04806 1.07420 1.12785 1.12832 1.13481 1.15229 1.15522 1.15760 1.19304 1.19495 1.24822 1.25019 1.27546 1.29376 1.29651 1.33112 1.36751 1.38643 1.46194 1.46799 1.47161 1.48667 1.48894 22.26387 22.36029 22.42242 22.48746 22.49758 22.51929 22.53797 22.55194 22.55253 22.60124 22.61164 22.63612 22.66776 22.67796 22.69421 22.70644 22.75234 22.76230 22.76680 22.78550 22.80208 31.55964 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 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 H -0.097291 0.203088 0.203090 0.488517 0.488526 -0.350898 -0.350899 -0.351064 -0.351063 -0.309775 -0.309772 -0.196147 -0.385057 -0.400284 -0.385059 -0.400284 -0.239175 -0.239205 -0.239175 -0.239208 -0.242316 -0.242315 0.220853 0.220852 0.263298 0.233926 0.233925 0.263295 0.235255 0.224076 0.231332 0.224074 0.231329 0.225263 0.226961 0.225263 0.226962 0.229552 0.229551 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 N C C C C C C C C C C C C C C C C C C C C C -0.097291 0.203088 0.203090 0.488517 0.488526 -0.130045 -0.130047 -0.117138 -0.117138 -0.046477 -0.046476 0.039108 -0.160981 -0.168952 -0.160985 -0.168955 -0.013913 -0.012244 -0.013912 -0.012246 -0.012764 -0.012764 0.00000 3.63957119e-05 3.74472554e-01 -1.73554962e-05 4.39821608e+02 -1.67025576e-03 3.59667033e+02 2.55564026e-01 -1.07984258e-01 8.75483937e+01 -7.1478 -0.0004 0.0002 0.0005 2.4905 2.5373 13.8275 22.7935 28.0198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7967 22.6075 28.0198 56.9020 60.8999 80.8198 97.6457 127.7936 144.9241 208.9288 231.0317 232.8115 274.6342 275.9294 296.2306 301.2505 403.0102 403.1639 444.3965 446.7016 491.4839 508.3013 512.0198 541.4251 552.2411 615.2289 615.8700 628.6991 639.1162 660.5874 694.5268 696.0760 729.9317 761.5766 771.0150 771.7459 809.7375 834.7223 844.8285 845.8797 847.9359 871.6502 894.3938 909.1550 923.4339 924.1207 956.7382 976.6753 976.6879 987.6088 987.8437 988.0379 990.7227 992.5127 1003.7816 1008.2717 1017.0020 1025.8774 1026.2661 1082.0023 1083.6035 1084.1122 1171.9762 1172.3989 1173.5710 1179.1441 1188.8102 1189.5622 1209.8228 1220.0399 1220.3076 1282.7056 1300.4060 1301.3753 1324.9600 1330.4996 1340.5856 1342.4775 1384.4939 1386.6385 1407.1795 1431.2411 1440.3885 1442.7903 1485.1302 1486.4119 1552.3445 1562.1888 1581.2549 1581.7532 1609.8093 1609.9465 1645.2138 1648.5311 3104.5992 3105.2871 3113.8467 3114.3463 3120.4550 3120.5247 3125.6989 3125.7155 3131.4246 3138.8555 3138.9046 3144.1632 3148.6970 3148.7363 3163.5164 3164.9414 3165.0748 3.6057 3.7046 5.8141 4.7374 4.8863 4.8481 3.3895 4.4104 5.0919 6.4783 2.2394 2.3476 3.6753 6.5069 4.9233 4.5823 2.7706 2.7770 3.3287 4.5601 2.8052 4.0245 3.0811 7.1909 7.1087 6.4486 6.4187 6.6705 4.0096 5.9386 1.7358 1.6307 1.6971 1.6183 1.8811 5.5435 2.3358 4.4181 1.2830 1.2794 4.0638 1.5151 1.8387 1.6162 1.5210 1.5703 6.7506 1.3855 1.3839 1.3442 6.1548 6.1564 1.2694 1.3043 1.2202 1.1991 3.6240 2.1987 2.2534 1.6422 1.6094 1.7589 1.0763 1.0624 1.1321 2.0454 1.1342 1.1192 2.7067 1.4394 1.2711 3.0675 1.7258 1.6271 1.7078 1.3171 1.7682 2.4756 6.2343 6.7103 3.6896 2.3156 2.3413 2.4040 2.3277 2.3882 6.6142 4.9090 5.6860 5.6581 5.9228 5.9727 5.7479 5.7608 1.0926 1.0925 1.0869 1.0868 1.0859 1.0858 1.0865 1.0865 1.0865 1.0914 1.0914 1.0924 1.0961 1.0962 1.1005 1.1015 1.1015 0.0004 0.0011 0.0027 0.0090 0.0107 0.0187 0.0190 0.0424 0.0630 0.1666 0.0704 0.0750 0.1633 0.2919 0.2545 0.2450 0.2651 0.2659 0.3873 0.5361 0.3992 0.6126 0.4759 1.2420 1.2773 1.4381 1.4344 1.5534 0.9650 1.5268 0.4933 0.4655 0.5328 0.5530 0.6588 1.9453 0.9024 1.8137 0.5395 0.5393 1.7215 0.6782 0.8666 0.7871 0.7642 0.7901 3.6406 0.7787 0.7778 0.7725 3.5387 3.5410 0.7341 0.7570 0.7244 0.7183 2.2084 1.3633 1.3983 1.1327 1.1134 1.2180 0.8710 0.8604 0.9187 1.6756 0.9444 0.9331 2.3341 1.2624 1.1152 2.9736 1.7195 1.6236 1.7665 1.3737 1.8723 2.6287 7.0408 7.6018 4.3046 2.7947 2.8620 2.9485 3.0248 3.1089 9.3909 7.0584 8.3765 8.3407 9.0433 9.1210 9.1666 9.2242 6.2048 6.2068 6.2093 6.2105 6.2296 6.2297 6.2540 6.2541 6.2774 6.3357 6.3359 6.3626 6.4030 6.4033 6.4893 6.5010 6.5014 0.0000 0.0094 0.0336 3.3079 0.0000 0.1876 0.0001 1.1840 0.0482 0.2072 0.0555 0.0001 0.0004 0.0182 1.5865 1.4222 0.0001 0.0488 1.5271 0.0018 0.0003 1.7020 22.9734 39.0089 12.5347 0.0307 0.1306 0.0297 0.0000 0.8886 89.7198 0.0019 51.7303 56.9722 0.0002 0.2012 69.9333 0.0980 0.0000 1.5637 0.2805 0.0000 30.0669 0.0000 0.4237 0.0001 0.3280 0.0207 1.1188 5.1833 0.1447 0.0185 0.0001 12.7470 0.0002 85.4401 0.0205 2.9099 7.2659 16.2111 9.2190 1.5985 5.5794 0.3846 31.5730 11.8557 9.5050 1.4648 7.0361 10.4505 7.7097 3.3663 7.4095 2.0876 0.4156 11.9676 5.0892 4.8764 3.4334 3.5455 6.4752 64.7656 2.0316 116.2683 11.6189 52.8751 268.0764 57.4775 0.2403 14.5815 1.8593 10.4730 46.1920 15.9565 5.5602 0.1011 40.8134 0.2654 22.6393 1.2446 0.3356 1.0462 4.6308 15.7281 0.5617 17.9434 25.4204 61.0317 36.8086 55.2765 15.7717 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 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 0.18 0.00 0.00 0.14 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.27 0.00 0.00 -0.33 0.00 0.00 -0.27 0.00 0.00 0.33 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 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