Gaussian 09 GINC-KIMIK2021 CBGUSER 000149511 EM64L-G09RevD.01 30-Jul-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 264.20069999999987 0 1 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25447.inp" -scrdir="/scratch/" chk=000149511.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 000149511 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 14 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 7 8 22 8 9 20 30 31 20 32 21 33 34 21 35 9 11 10 13 15 16 12 23 14 20 14 24 25 18 26 19 27 18 19 21 28 29 1.3714 1.3672 1.0116 1.3143 1.376 1.3932 1.0149 1.0121 1.3209 1.0261 1.3938 1.0147 1.0123 1.3213 1.0261 1.3922 1.3953 1.4429 1.4052 1.3945 1.3946 1.3987 1.0843 1.3967 1.4551 1.4005 1.0853 1.085 1.3949 1.0874 1.3949 1.0872 1.395 1.3949 1.4542 1.0844 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 20 20 30 20 21 21 33 21 1 1 9 1 1 2 2 2 7 8 8 15 7 7 12 11 11 14 9 9 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 3 3 4 5 5 6 1 1 1 2 3 3 3 4 5 5 5 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 8 22 22 9 30 31 31 32 33 34 34 35 9 11 11 2 10 10 7 13 13 15 16 16 12 23 23 14 20 20 14 24 24 13 25 25 18 26 26 19 27 27 19 21 21 17 28 28 17 29 29 4 12 12 6 17 17 107.7797 125.3593 126.8546 105.0437 120.0978 124.1128 115.7893 108.304 120.1789 123.9032 115.9178 108.2917 104.3869 132.2905 123.3226 111.9583 121.9815 126.0602 110.8315 129.9994 119.1691 119.9956 119.9661 120.0383 116.743 120.163 123.094 121.2557 119.2697 119.4745 118.4896 120.9986 120.5118 121.0199 122.8005 116.1795 119.9821 121.1636 118.854 119.9874 121.8802 118.1275 119.9989 119.9912 120.0098 119.999 116.9923 123.0087 119.9944 118.1364 121.869 118.8343 121.3225 119.8428 118.7697 121.3568 119.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 22 22 7 7 22 22 9 9 8 8 30 30 31 31 32 32 33 33 34 34 35 35 1 1 11 11 1 1 9 9 1 1 2 2 2 2 7 7 8 8 16 16 8 8 15 15 7 7 23 23 11 11 20 20 11 11 14 14 9 9 24 24 10 10 26 26 10 10 27 27 19 19 21 21 18 18 21 21 18 18 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 8 8 9 9 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 9 11 9 11 2 10 2 10 1 10 7 13 4 12 4 12 3 12 6 17 6 17 5 17 2 13 2 13 12 23 12 23 15 16 15 16 14 24 14 24 18 26 18 26 19 27 19 27 14 20 14 20 13 25 13 25 3 4 3 4 12 25 12 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 5 6 5 6 -0.016 179.983 179.1195 -0.8815 0.0198 179.9578 -179.0991 0.839 -0.0142 -179.9493 0.0036 -179.995 -0.0996 -179.8881 179.9977 0.2092 0.1075 179.8992 -0.1216 -179.902 179.9931 0.2127 0.1114 179.8951 0.0079 -179.9933 -179.9913 0.0075 179.9987 -0.013 -0.0024 179.9858 -149.9346 30.0092 29.9944 -150.0619 179.9945 -0.0071 -0.0041 179.9944 179.9465 0.1416 0.0028 -179.802 -179.9433 0.879 0.0004 -179.1773 -0.0061 179.9553 -179.994 -0.0326 0.0095 -179.9927 -179.9518 0.046 -179.9602 0.2534 0.0019 -179.7845 -0.0042 179.9979 179.9974 -0.0005 -0.0044 -179.9572 179.8049 -0.1479 -0.0019 -179.8394 179.2063 -0.6311 0.0029 179.9527 -179.9642 -0.0144 0.0003 179.8315 179.9674 -0.2014 -0.0159 -179.7939 -179.983 0.2389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9526 LenP2D= 30724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.98D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 106 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00393 0.00501 0.00937 0.01264 0.01460 0.01701 0.01768 0.01796 0.01862 0.01911 0.01936 0.01988 0.02054 0.02078 0.02092 0.02117 0.02124 0.02136 0.02146 0.02157 0.02162 0.02191 0.02208 0.02231 0.02258 0.02655 0.02701 0.02871 0.03572 0.03744 0.03949 0.10839 0.13842 0.14714 0.15012 0.15583 0.15942 0.16002 0.16005 0.16021 0.16030 0.16057 0.16128 0.16274 0.17075 0.20190 0.21986 0.22412 0.22858 0.23359 0.24022 0.24681 0.24948 0.25002 0.25201 0.25447 0.26024 0.27909 0.28724 0.31415 0.34413 0.34714 0.35095 0.35152 0.35369 0.35380 0.35546 0.36011 0.37120 0.37486 0.38486 0.40717 0.41445 0.41865 0.42460 0.42859 0.43459 0.43667 0.44045 0.44985 0.45155 0.45284 0.45481 0.45531 0.45658 0.45770 0.45915 0.46456 0.46485 0.46907 0.48395 0.48686 0.49019 0.50484 0.54113 0.58243 0.62005 1.23556 RFO step: Lambda=-4.07446440D-07. 1 2 0.00073432 0.00000036 0.00000044 0.00000032 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 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 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 2.64739 2.65786 1.92281 2.56044 2.65549 2.64553 1.92304 1.92215 2.49647 1.96706 2.64411 1.92315 1.92218 2.49549 1.96710 2.72208 2.65113 2.77221 2.67146 2.68500 2.69048 2.67404 2.06713 2.70873 2.83591 2.65946 2.06690 2.07096 2.65760 2.06759 2.65493 2.07283 2.68583 2.68107 2.83524 2.07186 2.06727 1.88396 2.19703 2.20217 1.84067 2.09471 2.12181 2.05840 1.97914 2.09587 2.12355 2.05623 1.98145 1.82468 2.31443 2.14408 1.94755 2.15930 2.17633 1.92791 2.27204 2.08318 2.07204 2.14176 2.06938 2.04663 2.17188 2.06458 2.10192 2.05314 2.12810 2.06202 2.09912 2.12194 2.12840 2.08903 2.06451 2.10451 2.06073 2.11792 2.10641 2.11052 2.06625 2.06924 2.14540 2.06853 2.10880 2.06681 2.10677 2.10790 2.12384 2.05142 2.19164 2.02281 2.06873 2.19637 2.02345 2.06336 -0.00059 3.14001 3.13410 -0.00849 0.00015 -3.14136 -3.13451 0.00717 0.00037 -3.14131 -0.00075 3.12997 0.05519 -3.08993 -2.94576 0.19230 0.03770 -3.10028 -0.04678 3.09249 2.96030 -0.18362 -0.02903 3.11494 0.00083 -3.13123 -3.13989 0.01123 -3.13973 0.01654 0.00072 -3.12620 -3.12212 0.01386 0.01957 -3.12764 -3.14002 -0.01349 -0.01011 3.11642 -3.13678 0.01302 0.01019 -3.12320 3.13769 -0.00079 -0.00950 3.13520 -0.01327 3.13487 3.11458 -0.02048 0.01452 -3.07267 -3.13390 0.06210 -2.79393 0.34439 0.35430 -2.79055 -0.00231 3.08561 -3.12864 -0.04071 0.00140 -3.09752 3.13451 0.03559 -0.00281 3.13059 3.13575 -0.01403 -0.01362 3.08432 3.13291 -0.05233 0.01431 -3.11942 -3.13200 0.01745 -0.32400 2.81545 2.82253 -0.32121 -0.00007 -0.00014 0.00001 -0.00001 -0.00009 -0.00007 -0.00001 -0.00001 -0.00031 -0.00002 -0.00008 -0.00003 0.00001 -0.00034 -0.00002 -0.00004 -0.00001 -0.00010 0.00000 0.00001 -0.00009 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00006 -0.00010 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00008 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00015 -0.00004 -0.00008 0.00010 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00002 0.00002 0.00001 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0.00020 -0.00005 0.00003 -0.00004 0.00004 0.00001 -0.00003 -0.00007 -0.00011 0.00005 -0.00011 0.00013 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00007 -0.00002 0.00009 -0.00009 -0.00005 -0.00021 -0.00017 0.00001 -0.00009 0.00002 -0.00008 0.00005 0.00001 0.00004 0.00000 -0.00115 -0.00108 -0.00115 -0.00107 -0.00008 -0.00024 0.00000 0.00006 -0.00007 -0.00009 -0.00002 0.00000 -0.00007 0.00001 -0.00004 -0.00003 0.00002 -0.00009 0.00000 0.00002 0.00000 -0.00010 0.00002 0.00001 -0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00009 -0.00001 0.00000 0.00008 -0.00011 0.00002 -0.00001 0.00003 0.00008 0.00000 -0.00006 0.00003 0.00001 -0.00001 -0.00009 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 0.00007 -0.00011 0.00004 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00010 -0.00012 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00002 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-0.00004 0.00025 -0.00002 0.00015 -0.00006 0.00011 0.00006 -0.00004 0.00006 -0.00004 -0.00007 0.00004 0.00003 0.00014 -0.00046 -0.00093 -0.00056 -0.00103 0.00006 -0.00004 -0.00001 -0.00011 0.00016 0.00062 -0.00014 0.00032 0.00003 -0.00006 -0.00014 -0.00022 -0.00018 -0.00066 -0.00001 -0.00048 0.00009 0.00017 -0.00008 0.00001 -0.00146 -0.00099 -0.00128 -0.00082 2.64733 2.65762 1.92280 2.56051 2.65545 2.64540 1.92300 1.92213 2.49634 1.96707 2.64405 1.92313 1.92220 2.49535 1.96711 2.72210 2.65112 2.77219 2.67147 2.68502 2.69043 2.67402 2.06712 2.70875 2.83589 2.65947 2.06689 2.07095 2.65758 2.06758 2.65494 2.07283 2.68583 2.68102 2.83512 2.07187 2.06726 1.88405 2.19685 2.20224 1.84065 2.09480 2.12192 2.05843 1.97905 2.09597 2.12346 2.05626 1.98134 1.82464 2.31443 2.14411 1.94753 2.15938 2.17627 1.92790 2.27210 2.08314 2.07206 2.14173 2.06938 2.04664 2.17185 2.06460 2.10189 2.05305 2.12822 2.06202 2.09914 2.12192 2.12843 2.08920 2.06431 2.10450 2.06071 2.11794 2.10642 2.11058 2.06618 2.06927 2.14529 2.06861 2.10879 2.06685 2.10673 2.10788 2.12377 2.05152 2.19148 2.02305 2.06864 2.19638 2.02345 2.06336 -0.00018 3.14023 3.13266 -0.01011 -0.00056 3.14156 -3.13337 0.00874 0.00106 -3.14107 -0.00117 3.12969 0.05606 -3.08956 -2.94686 0.19070 0.03736 -3.10011 -0.04784 3.09193 2.95961 -0.18380 -0.02893 3.11453 0.00084 -3.13135 -3.13972 0.01128 -3.13957 0.01671 0.00067 -3.12624 -3.12165 0.01429 0.02053 -3.12671 -3.14022 -0.01361 -0.01016 3.11645 -3.13685 0.01324 0.01015 -3.12294 3.13767 -0.00064 -0.00956 3.13531 -0.01320 3.13483 3.11464 -0.02052 0.01445 -3.07263 -3.13387 0.06224 -2.79440 0.34347 0.35374 -2.79158 -0.00225 3.08557 -3.12865 -0.04083 0.00155 -3.09690 3.13437 0.03592 -0.00278 3.13053 3.13561 -0.01426 -0.01380 3.08366 3.13291 -0.05282 0.01440 -3.11925 -3.13208 0.01746 -0.32546 2.81446 2.82125 -0.32202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000047 0.003877 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.406499e-07 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 7 8 22 8 9 20 30 31 20 32 21 33 34 21 35 9 11 10 13 15 16 12 23 14 20 14 24 25 18 26 19 27 18 19 21 28 29 1.4009 1.4065 1.0175 1.3549 1.4052 1.4 1.0176 1.0172 1.3211 1.0409 1.3992 1.0177 1.0172 1.3206 1.0409 1.4405 1.4029 1.467 1.4137 1.4208 1.4237 1.415 1.0939 1.4334 1.5007 1.4073 1.0938 1.0959 1.4063 1.0941 1.4049 1.0969 1.4213 1.4188 1.5003 1.0964 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 8 8 20 20 30 20 21 21 33 21 1 1 9 1 1 2 2 2 7 8 8 15 7 7 12 11 11 14 9 9 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 3 3 4 5 5 6 1 1 1 2 3 3 3 4 5 5 5 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 8 22 22 9 30 31 31 32 33 34 34 35 9 11 11 2 10 10 7 13 13 15 16 16 12 23 23 14 20 20 14 24 24 13 25 25 18 26 26 19 27 27 19 21 21 17 28 28 17 29 29 4 12 12 6 17 17 107.9429 125.8807 126.1751 105.4627 120.0182 121.5707 117.9377 113.3962 120.0844 121.6704 117.8133 113.5287 104.5466 132.6068 122.8465 111.5865 123.719 124.6945 110.4613 130.1785 119.3575 118.719 122.7137 118.5665 117.2634 124.4396 118.2918 120.4313 117.6362 121.9314 118.1452 120.2706 121.5784 121.9485 119.6929 118.2877 120.5797 118.071 121.3476 120.6883 120.9237 118.3877 118.559 122.9225 118.5179 120.8255 118.4197 120.709 120.7736 121.6871 117.5378 125.5715 115.8988 118.5295 125.8429 115.935 118.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 22 22 7 7 22 22 9 9 8 8 30 30 31 31 32 32 33 33 34 34 35 35 1 1 11 11 1 1 9 9 1 1 2 2 2 2 7 7 8 8 16 16 8 8 15 15 7 7 23 23 11 11 20 20 11 11 14 14 9 9 24 24 10 10 26 26 10 10 27 27 19 19 21 21 18 18 21 21 18 18 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 8 8 9 9 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 9 11 9 11 2 10 2 10 1 10 7 13 4 12 4 12 3 12 6 17 6 17 5 17 2 13 2 13 12 23 12 23 15 16 15 16 14 24 14 24 18 26 18 26 19 27 19 27 14 20 14 20 13 25 13 25 3 4 3 4 12 25 12 25 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 5 6 5 -0.0336 179.9095 179.5707 -0.4862 0.0088 180.0135 -179.5941 0.4107 0.0209 -179.9839 -0.0428 179.3343 3.162 -177.04 -168.7797 11.0182 2.1601 -177.6331 -2.68 177.1864 169.6126 -10.5209 -1.6633 178.473 0.0477 -179.4062 -179.9024 0.6437 -179.8934 0.9477 0.041 -179.1178 -178.8842 0.7941 1.1212 -179.2005 -179.9097 -0.7727 -0.5793 178.5577 -179.7244 0.7458 0.5838 -178.946 179.7767 -0.0452 -0.5446 179.6336 -0.7601 179.6146 178.452 -1.1733 0.8319 -176.051 -179.5593 3.5579 -160.0806 19.7323 20.3001 -159.887 -0.1325 176.7925 -179.2576 -2.3327 0.08 -177.4749 179.5942 2.0394 -0.1611 179.3697 179.6652 -0.8041 -0.7803 176.7184 179.5027 -2.9985 0.8199 -178.7298 -179.4505 0.9998 -18.564 161.3131 161.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.20069999999987 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222650 0.000000 6.190425 6.476337 0.000000 5.250201 6.329149 2.336904 0.000000 7.487366 7.210343 13.490903 12.722844 0.000000 7.093625 7.431121 13.269313 12.172353 2.336931 0.000000 1.371356 2.279011 4.862191 4.190266 8.685754 8.419232 0.000000 1.367152 1.314270 6.984574 6.384974 6.521086 6.447169 2.212402 0.000000 2.183474 1.375954 5.101966 5.043715 8.503206 8.565722 1.392191 2.135252 0.000000 2.457741 2.457963 8.415077 7.691658 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H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15907 0.83105 0.83027 0.71897 0.99330 1.01607 1.14879 0.11273 0.18878 0.44187 1.15968 0.83032 0.88226 0.74030 0.94849 1.10717 0.90173 -0.06247 0.22147 0.28009 1.15907 0.83135 0.81719 0.72908 0.95460 0.98829 1.21131 0.19655 0.24261 0.55814 1.15981 0.83036 0.88633 0.79562 1.01717 0.98135 0.92055 0.17676 0.24945 0.36138 1.15907 0.83135 0.81709 0.73058 0.96557 0.99876 1.18947 0.21786 0.25362 0.52621 1.15982 0.83034 0.88822 0.79535 0.95303 1.03323 0.92867 0.08612 0.33404 0.35927 1.17423 0.81385 0.76231 0.26320 0.87409 0.92932 0.84116 -0.10999 -0.03762 0.20338 1.17428 0.81386 0.77705 0.28829 0.93790 0.84084 0.83056 -0.10344 0.16860 0.21000 1.17425 0.81387 0.76527 0.35510 0.89513 0.91949 0.83050 -0.07422 0.12618 0.21324 1.17426 0.81379 0.75750 0.41786 0.91558 0.92911 0.80720 -0.07220 -0.25023 0.13671 1.17427 0.81398 0.74284 0.59585 0.90457 0.96206 0.78488 0.12233 0.22561 0.21253 1.17427 0.81390 0.75934 0.37938 0.91164 0.92655 0.81062 -0.16599 -0.28295 0.20072 1.17434 0.81402 0.74948 0.55798 0.91648 0.94627 0.76722 0.01725 0.19717 0.23082 1.17431 0.81404 0.74789 0.53329 0.93401 0.92061 0.78969 0.17145 0.02599 0.25817 1.17434 0.81393 0.75149 0.56672 0.93046 0.92888 0.77434 0.08881 0.18542 0.21301 1.17432 0.81394 0.74799 0.55622 0.94026 0.91262 0.78959 0.11301 0.12642 0.23274 1.17429 0.81387 0.76215 0.37645 0.91087 0.92436 0.80903 -0.08446 -0.23886 0.14882 1.17432 0.81396 0.74914 0.54692 0.93862 0.91604 0.78565 0.10435 0.09138 0.23661 1.17435 0.81394 0.75308 0.56842 0.93010 0.93800 0.76114 0.06685 0.18355 0.19956 1.17448 0.81389 0.78422 0.26466 0.87992 0.88783 0.76925 0.08537 0.07876 0.20199 1.17448 0.81392 0.78572 0.25167 0.91631 0.84561 0.77503 0.06258 0.10112 0.19389 0.49265 0.18295 0.51132 0.19559 0.51778 0.23206 0.52424 0.27656 0.51526 0.21215 0.52124 0.24658 0.52442 0.27131 0.51219 0.19575 0.49585 0.18813 0.49869 0.19341 0.51906 0.28087 0.49540 0.18580 0.49844 0.19437 0.51894 0.27954 0.0164 -2.7790 -1.3428 3.0865 -66.3361 -121.7227 -128.9846 -5.9018 -11.0365 2.5844 39.3450 -16.0416 -23.3034 -5.9018 -11.0365 2.5844 -62.8891 -28.1888 2.0994 2.1563 -189.3044 -43.2173 4.9135 -2.3672 -3.0116 12.3338 -7335.1822 -1026.5711 -205.7352 -472.5735 -400.5877 27.9925 7.4354 9.8265 -3.5008 -2381.0750 -2384.0430 -212.8401 20.3321 -53.9425 -5.1961 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 0 264.20069999999987 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283906 0.000000 6.195166 6.508645 0.000000 5.294309 6.399023 2.420089 0.000000 7.634231 7.220444 13.561398 12.928073 0.000000 7.236480 7.534377 13.422513 12.373808 2.421891 0.000000 1.400940 2.337689 4.845124 4.212712 8.822049 8.585199 0.000000 1.406482 1.354924 7.021663 6.459894 6.575857 6.535337 2.270431 0.000000 2.247507 1.405223 5.108203 5.093221 8.567003 8.713178 1.440465 2.196750 0.000000 2.533970 2.500127 8.476739 7.802448 5.149092 5.093768 3.681463 1.466990 3.623995 0.000000 2.567456 3.670998 3.713607 2.820044 10.164284 9.789016 1.402919 3.656554 2.497060 5.027314 0.000000 3.773112 4.219401 2.459115 2.427161 11.173359 10.989343 2.406091 4.603852 2.832820 6.054186 1.415039 0.000000 3.588259 2.556645 4.299079 4.894185 9.759883 10.055547 2.463755 3.587090 1.413676 4.974459 2.894986 2.483964 0.000000 4.152363 3.776534 2.903583 3.718813 10.980514 11.094500 2.783785 4.563016 2.419910 6.019016 2.472179 1.433399 1.407323 0.000000 3.797884 2.924021 9.357890 8.936204 4.308122 4.867696 4.737927 2.484748 4.289241 1.420839 6.134539 6.988840 5.466096 6.695076 0.000000 3.017381 3.793519 9.204934 8.203543 4.895442 4.227642 4.384505 2.537056 4.712376 1.423743 5.569665 6.783552 6.116760 6.999964 2.445496 0.000000 5.258207 5.194841 11.325561 10.538527 2.458666 2.422550 6.512162 4.323911 6.444846 2.857474 7.816231 8.902346 7.743454 8.857489 2.458923 2.454872 0.000000 4.986054 4.330219 10.738994 10.224395 2.912439 3.715039 6.053084 3.782700 5.689529 2.455538 7.433049 8.354640 6.870704 8.099441 1.406339 2.817406 1.421280 0.000000 4.421353 4.957893 10.605334 9.590859 3.728050 2.829751 5.780620 3.817284 6.014000 2.458172 6.974291 8.183223 7.397449 8.352100 2.820493 1.404930 1.418760 2.441496 0.000000 5.053273 5.716856 1.399953 1.321077 12.588731 12.282109 3.771203 6.026549 4.333452 7.452607 2.494890 1.500700 3.862833 2.565576 8.451267 8.063136 10.277011 9.800916 9.467990 0.000000 6.722988 6.673393 12.818926 11.985084 1.399201 1.320557 8.000477 5.823831 7.941000 4.357099 9.288101 10.395687 9.227385 10.355651 3.851274 3.810815 1.500342 2.566907 2.509275 11.759068 0.000000 1.017506 3.257195 6.656086 5.420762 7.679202 6.973223 2.160759 2.168627 3.238512 2.849487 2.954377 4.314840 4.531888 4.934595 4.245628 2.824210 5.247168 5.250379 4.187222 5.415460 6.634926 0.000000 2.972774 4.551147 4.003628 2.451426 10.569632 9.958216 2.213712 4.272734 3.509637 5.506179 1.093877 2.160133 3.987890 3.450852 6.743272 5.790651 8.164267 7.958715 7.170173 2.655092 9.590629 2.987273 0.000000 4.426859 2.874560 4.965266 5.861682 9.825191 10.363727 3.460509 4.125615 2.180282 5.374082 3.988623 3.480492 1.093756 2.188374 5.592821 6.645385 7.990789 6.963543 7.832173 4.752232 9.435650 5.417056 5.081396 0.000000 5.244208 4.691652 2.602041 4.052841 11.907281 12.115494 3.878520 5.591003 3.407854 7.031043 3.458995 2.193602 2.154841 1.095902 7.611665 8.061441 9.846204 9.017607 9.398958 2.789426 11.338975 6.027183 4.343638 2.499950 0.000000 4.065856 2.547406 9.042490 8.887140 4.984265 5.845748 4.716209 2.660098 3.948917 2.163085 6.110770 6.764833 4.929416 6.256200 1.094120 3.428640 3.457496 2.185371 3.914352 8.260174 4.748668 4.722273 6.863988 4.868828 7.078545 0.000000 2.724678 4.148285 8.809523 7.581013 5.842384 4.851122 4.120493 2.795686 4.777208 2.198936 5.115307 6.435762 6.185361 6.872844 3.450081 1.096893 3.435788 3.914010 2.154611 7.591880 4.663700 2.181360 5.145622 6.867376 7.962006 4.346675 0.000000 5.927559 4.954441 11.451241 11.087960 2.630792 4.081361 6.891438 4.639879 6.354032 3.436631 8.289381 9.111569 7.415771 8.717663 2.155804 3.912836 2.193999 1.096382 3.443757 10.585929 2.815080 6.274397 8.887872 7.357227 9.568090 2.497736 5.009470 0.000000 5.106341 5.937337 11.270807 10.078144 4.016462 2.455163 6.501717 4.720056 6.899881 3.459532 7.590114 8.873348 8.303579 9.171496 3.913979 2.187507 2.155165 3.420715 1.093950 10.077474 2.663784 4.679269 7.645773 8.806408 10.239768 5.007910 2.501330 4.334238 0.000000 7.098019 7.513552 1.017627 2.685056 14.536068 14.333932 5.776373 7.986813 6.111277 9.434674 4.564925 3.398745 5.307670 3.907175 10.348985 10.109615 12.276651 11.724320 11.513022 2.102581 13.765931 7.488362 4.689043 5.945228 3.519570 10.051656 9.659330 12.451688 12.140363 0.000000 6.281600 6.266066 1.017161 3.320819 13.382508 13.424121 4.904213 6.937626 4.902326 8.394673 3.985265 2.640898 3.910557 2.597915 9.155906 9.241794 11.237735 10.549685 10.623382 2.117907 12.732724 6.861754 4.487481 4.414248 2.066191 8.744562 8.952281 11.193530 11.357301 1.743583 0.000000 6.316227 7.415796 2.555684 1.040924 13.949819 13.361096 5.242325 7.493074 6.090781 8.832013 3.844912 3.343095 5.791797 4.528439 9.971330 9.203727 11.556474 11.258306 10.584686 1.980119 12.996051 6.402458 3.421621 6.708370 4.679023 9.915513 8.546887 12.124220 11.039895 2.402739 3.554598 0.000000 8.622348 8.234965 14.575923 13.915045 1.017689 2.689710 9.826838 7.585150 9.583286 6.150540 11.162091 12.184621 10.772903 11.997049 5.318983 5.823342 3.398706 3.918507 4.581217 13.595028 2.102626 8.629957 11.544704 10.823463 12.921552 5.970261 6.724925 3.555478 4.704704 15.548754 14.399714 14.934586 0.000000 7.464617 6.788072 13.189089 12.730995 1.017174 3.323200 8.558264 6.302241 8.162819 4.955304 9.928780 10.848725 9.279041 10.547687 3.929044 4.965260 2.641632 2.604910 4.000705 12.294065 2.118228 7.632425 10.421868 9.258899 11.430648 4.438552 5.983343 2.072413 4.503572 14.179933 12.940350 13.755771 1.742509 0.000000 8.271600 8.513711 14.454005 13.410191 2.561931 1.040944 9.617747 7.548660 9.718606 6.097231 10.825858 12.022909 11.048578 12.109519 5.773984 5.260336 3.340960 4.530388 3.858356 13.319227 1.981151 8.005402 10.991147 11.322663 13.123481 6.703479 5.871638 4.715458 3.431322 15.367790 14.444052 14.394885 2.412179 3.562567 0.000000 1.3720554 0.0985222 0.0922211 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9448 LenP2D= 30411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.68D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 222 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -906.941031822996 -907.059724338526 -0.118692515529 -907.154530730196 -0.094806391671 -906.529935762694 0.624594967502 -907.255844060700 -0.725908298006 -907.308192581687 -0.052348520987 -907.310781013506 -0.002588431818 -907.310831816379 -0.000050802873 -907.310886795588 -0.000054979208 -907.310891837985 -0.000005042397 -907.310767728470 0.000124109515 -907.310766938298 0.000000790173 -907.310768160912 -0.000001222615 -907.310768165415 -0.000000004502 -907.310768216449 -0.000000051034 -907.310768217272 -0.000000000823 -907.310768217391 -0.000000000119 -907.310768217441 -0.000000000050 -907.310768217 18 9.042899378680e+02 -5.023572619612e+03 1.756490094794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46099975e-03 -1.09335435e+00 -5.28303347e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 7 7 7 7 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 -0.000148292 0.033923931 -0.003917779 0.004711767 -0.039905848 0.004709394 0.000254288 -0.016439800 0.003097082 0.014418578 0.004399568 -0.000630388 -0.007571212 -0.014685567 -0.005034691 -0.013626425 0.007913147 0.003299340 -0.021155143 0.023892923 -0.003423345 0.025610792 0.006098930 -0.002261630 -0.020322582 -0.034382446 0.005791970 -0.010719571 -0.003032778 -0.000254273 0.011818015 0.005530080 -0.001262331 -0.006721192 0.007635999 -0.001288843 -0.003258256 -0.006019294 0.001263828 0.014839223 -0.024993793 0.004572385 0.006484251 -0.014631001 -0.003814702 0.009570746 0.012437235 0.001309428 0.010727716 -0.006443257 -0.002984884 -0.011290587 -0.010085410 -0.002654571 -0.009778480 0.015363361 0.005500119 -0.025159481 0.022683334 -0.004576242 0.034027461 0.012835537 0.003153373 0.003277394 0.004489995 -0.001945160 -0.008895935 0.005282253 -0.000963494 0.002367982 -0.005606779 0.001076902 -0.006746136 -0.001313464 0.000189558 -0.006486663 -0.002071305 0.000231089 -0.004900752 0.002942622 0.002844858 0.005834585 -0.003949206 -0.001902398 0.009025016 0.000755081 0.000023000 -0.000273576 0.003078820 -0.000555173 0.001896696 -0.004302068 0.000850913 -0.010866208 0.011949429 -0.002209627 0.001481550 0.002538478 0.000846217 -0.002752158 -0.003526423 -0.001048209 0.014326591 0.007637717 0.001968281 0.039905848 0.011284598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -907.336701009579 -907.336722998799 -0.000021989219 -907.336722765021 0.000000233778 -907.336723108458 -0.000000343437 -907.336723150791 -0.000000042333 -907.336723155612 -0.000000004821 -907.336723155924 -0.000000000312 -907.336723155949 -0.000000000025 -907.336723155979 -0.000000000030 -907.336723156 9 9.029097064775e+02 -4.977919088172e+03 1.734656882542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.056774 -14.020061 -14.015214 -13.991019 -13.966806 -13.960913 -9.982291 -9.977154 -9.976855 -9.948995 -9.932642 -9.931642 -9.925462 -9.919464 -9.919062 -9.917983 -9.911930 -9.909793 -9.909527 -9.908415 -9.908113 -0.939981 -0.870211 -0.864991 -0.810553 -0.791822 -0.777806 -0.774888 -0.767612 -0.715175 -0.685706 -0.678378 -0.672293 -0.612719 -0.576973 -0.575595 -0.562085 -0.552584 -0.524664 -0.518471 -0.502902 -0.495573 -0.485769 -0.472650 -0.466382 -0.443405 -0.437931 -0.418532 -0.402988 -0.401451 -0.399335 -0.388064 -0.387562 -0.379163 -0.369744 -0.355066 -0.342414 -0.335643 -0.327301 -0.322098 -0.316676 -0.307539 -0.295309 -0.275922 -0.244769 -0.236609 -0.223154 -0.210573 -0.210157 -0.207422 -0.204431 -0.198436 -0.188280 -0.089440 -0.050002 -0.045402 -0.032220 -0.007432 0.033943 0.038456 0.046275 0.048817 0.051212 0.084419 0.088562 0.103080 0.108505 0.111414 0.114336 0.123338 0.128702 0.141369 0.147406 0.152957 0.163676 0.167266 0.173217 0.182880 0.190735 0.194627 0.203307 0.208116 0.211676 0.218666 0.221183 0.234224 0.243318 0.247672 0.256614 0.268687 0.273181 0.280413 0.285409 0.297133 0.300864 0.307027 0.315610 0.318537 0.325752 0.333196 0.336497 0.344672 0.347068 0.353895 0.354867 0.363628 0.368931 0.375131 0.377253 0.384989 0.388961 0.394388 0.397861 0.400695 0.404567 0.409555 0.413947 0.415487 0.422573 0.424651 0.427525 0.434649 0.436649 0.439633 0.456013 0.458196 0.480129 0.483303 0.491670 0.495788 0.503498 0.510617 0.518900 0.520591 0.537004 0.540073 0.559188 0.577098 0.591423 0.600883 0.608666 0.614160 0.618240 0.634845 0.636591 0.645707 0.653862 0.663321 0.675207 0.685056 0.699099 0.712612 0.735246 0.751828 0.771983 0.781454 0.795152 0.814531 0.829939 0.856419 0.867807 0.890325 0.908937 0.916619 0.922765 0.938776 0.946565 0.956198 0.963533 0.975722 0.993298 0.997656 1.021272 1.028952 1.048157 1.062836 1.073271 1.081643 1.087398 1.103067 1.112351 1.125377 1.162575 1.187916 1.212381 1.242051 1.269698 1.305778 1.311406 1.328524 1.393227 1.442004 1.461841 1.471365 1.476479 1.480182 1.570367 22.265726 22.393324 22.492604 22.524657 22.549137 22.569730 22.576579 22.610017 22.644202 22.658728 22.687150 22.721989 22.738220 22.783848 22.784863 31.439473 31.443452 31.494794 31.545984 31.551547 31.588995 22.044186 22.046721 22.046724 22.046263 22.047850 22.047940 15.957838 15.954351 15.957771 15.953199 15.953610 15.952807 15.954423 15.954205 15.954803 15.954303 15.953836 15.955142 15.953848 15.953476 15.954758 1.788211 1.855586 1.855304 2.070608 1.541439 1.930944 1.877456 1.777916 1.631766 1.619201 1.680486 1.734313 1.596602 1.625744 1.578976 1.526653 1.656932 1.640745 1.586783 1.248634 1.362167 1.406760 1.441778 1.545418 1.515045 1.534728 1.418405 1.155880 1.440299 1.442614 1.272957 1.489884 1.249870 1.563701 1.068194 1.180383 1.602045 1.517790 1.243982 1.452707 1.391065 1.224878 1.394451 1.273140 1.147939 1.908962 1.667716 1.487204 1.662402 1.769851 1.653615 1.546668 1.573168 1.621386 1.405499 1.559729 1.829807 1.885597 1.401580 1.447331 1.719753 1.387087 1.221199 1.227967 1.269462 1.450283 1.488286 1.678032 1.549906 1.606051 1.462952 1.491148 1.715210 1.340013 1.431408 1.431218 1.632911 1.649064 1.601299 1.249518 1.791684 1.635085 1.393173 1.418371 1.741064 1.604760 1.449063 1.277620 1.332479 1.299915 1.635372 1.327855 1.260413 1.260146 1.358914 2.048642 1.287529 1.457010 1.634844 1.565237 1.827694 1.846825 1.725848 2.085156 1.727366 1.636277 1.810005 1.916858 1.797532 1.734129 1.744077 1.934289 1.799952 1.892930 1.699850 1.767283 1.938460 2.408538 2.006677 2.070551 1.847878 1.757489 1.723285 2.366044 2.003998 2.326762 2.141931 2.545972 2.957321 1.813783 2.014682 2.195109 2.043413 2.323807 2.263980 2.180138 2.103860 2.174422 2.081760 2.579745 2.888024 2.074745 2.531209 2.805739 2.852219 2.178578 2.091962 2.683206 2.472036 2.417997 2.550201 2.255422 2.008383 2.504072 2.666809 2.320316 2.498008 2.760711 2.553612 2.656048 2.645354 2.889513 3.027138 3.043346 2.945456 2.933691 2.979232 3.008208 2.913097 2.957101 2.902732 2.832746 2.784373 3.031064 2.797891 2.921907 2.681715 2.973620 2.687283 2.778092 2.748381 2.690845 3.034865 2.632337 2.745557 2.740805 3.265794 3.294708 2.873747 2.992851 2.984708 3.399668 3.370116 3.720450 3.698490 4.136340 57.413500 57.412783 57.414787 57.410992 57.404516 57.407710 57.407323 57.405067 57.394913 57.388294 57.393486 57.398637 57.400382 57.382864 57.381531 80.073568 80.073610 80.070893 80.068236 80.068199 80.068605 9.029097064775D+02 PT31089S 2017-07-30T15:25:50.000+02:00 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 N N N N N N 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 -0.440919 -0.009045 -0.688185 -0.378777 -0.689566 -0.368083 0.286072 0.062052 -0.018805 0.370420 -0.538897 0.472510 -0.371052 -0.369447 -0.427400 -0.407118 0.403470 -0.356981 -0.388991 0.059631 0.079664 0.324398 0.293090 0.250168 0.199196 0.272590 0.232189 0.204268 0.292061 0.316015 0.307896 0.200070 0.318794 0.307190 0.201518 0.00000 -13.96091 -9.98229 -9.97715 -9.97686 -9.94900 -9.93264 -9.93164 -9.92546 -9.91946 -9.91906 -9.91798 -9.91193 -9.90979 -9.90953 -9.90842 -9.90811 -0.93998 -0.87021 -0.86499 -0.81055 -0.79182 -0.77781 -0.77489 -0.76761 -0.71518 -0.68571 -0.67838 -0.67229 -0.61272 -0.57697 -0.57560 -0.56208 -0.55258 -0.52466 -0.51847 -0.50290 -0.49557 -0.48577 -0.47265 -0.46638 -0.44340 -0.43793 -0.41853 -0.40299 -0.40145 -0.39933 -0.38806 -0.38756 -0.37916 -0.36974 -0.35507 -0.34241 -0.33564 -0.32730 -0.32210 -0.31668 -0.30754 -0.29531 -0.27592 -0.24477 -0.23661 -0.22315 -0.21057 -0.21016 -0.20742 -0.20443 -0.19844 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1.07327 1.08164 1.08740 1.10307 1.11235 1.12538 1.16258 1.18792 1.21238 1.24205 1.26970 1.30578 1.31141 1.32852 1.39323 1.44200 1.46184 1.47136 1.47648 1.48018 1.57037 22.26573 22.39332 22.49260 22.52466 22.54914 22.56973 22.57658 22.61002 22.64420 22.65873 22.68715 22.72199 22.73822 22.78385 22.78486 31.43947 31.44345 31.49479 31.54598 31.55155 31.58900 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 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0.02665 -0.01715 0.00106 0.00363 -0.01051 -0.00011 -0.00158 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|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 1.15913 0.83107 0.82582 0.74700 0.97403 0.99967 1.14823 0.12872 0.19459 0.45997 1.15979 0.83024 0.88543 0.77783 0.93533 1.08487 0.89051 -0.02853 0.22623 0.30008 1.15909 0.83136 0.81825 0.73042 0.96420 0.99738 1.18272 0.20628 0.24666 0.52164 1.15981 0.83039 0.88504 0.79675 1.02092 0.95790 0.93661 0.20710 0.22138 0.36675 1.15909 0.83136 0.81814 0.73053 0.97206 0.98232 1.19029 0.21470 0.22609 0.53221 1.15982 0.83038 0.88637 0.79623 0.96798 1.02115 0.92390 0.10841 0.31801 0.36249 1.17432 0.81391 0.76070 0.30628 0.86159 0.90925 0.82926 -0.11961 -0.05144 0.21339 1.17440 0.81394 0.77441 0.32778 0.91614 0.82005 0.81790 -0.10716 0.17659 0.21225 1.17434 0.81392 0.76331 0.40016 0.87906 0.90418 0.81662 -0.06806 0.09824 0.22191 1.17433 0.81385 0.75322 0.47146 0.89609 0.93053 0.78801 -0.07413 -0.33735 0.20365 1.17430 0.81399 0.74342 0.60450 0.89872 0.96037 0.77668 0.10513 0.22369 0.22288 1.17436 0.81397 0.75585 0.43763 0.89777 0.91031 0.79354 -0.13957 -0.26720 0.21644 1.17436 0.81406 0.74932 0.56136 0.90970 0.94371 0.76695 0.01888 0.18583 0.23615 1.17436 0.81408 0.74709 0.55602 0.92942 0.90622 0.78156 0.17031 0.03956 0.25826 1.17437 0.81396 0.75176 0.57981 0.92485 0.94165 0.74686 0.07138 0.17965 0.21987 1.17435 0.81398 0.74759 0.55939 0.93060 0.91680 0.77200 0.10249 0.08817 0.25957 1.17437 0.81395 0.75852 0.43711 0.89551 0.92354 0.77880 -0.08167 -0.26326 0.20746 1.17437 0.81400 0.74672 0.57580 0.92982 0.92112 0.76659 0.09872 0.09059 0.25070 1.17439 0.81396 0.75299 0.58549 0.92406 0.94869 0.73679 0.05985 0.17586 0.21162 1.17452 0.81400 0.78232 0.27519 0.87135 0.87935 0.76414 0.12853 0.05189 0.20352 1.17452 0.81401 0.78336 0.26396 0.90328 0.84786 0.76473 0.10143 0.07219 0.20503 0.49069 0.19073 0.50579 0.20172 0.51318 0.23815 0.51732 0.26594 0.51033 0.20976 0.51861 0.28227 0.51734 0.26586 0.50814 0.20532 0.49459 0.19283 0.49355 0.19004 0.50618 0.28267 0.49412 0.19078 0.49371 0.18949 0.50587 0.28081 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 N N N N N N 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 -0.468239 -0.061777 -0.657997 -0.382652 -0.656777 -0.374737 0.302364 0.073701 -0.003684 0.380343 -0.523698 0.406879 -0.360316 -0.376883 -0.404166 -0.364945 0.355668 -0.368417 -0.383709 0.055190 0.069631 0.318585 0.292487 0.248669 0.216735 0.279911 0.199118 0.216800 0.286541 0.312585 0.316406 0.211158 0.315104 0.316799 0.213323 0.00000 -5.98867502e-03 -9.81295803e-01 9.48013777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0152 -2.4942 2.4096 3.4681 -62.2186 -118.7436 -130.5815 -7.4063 -1.9094 2.2171 41.6293 -14.8958 -26.7336 -7.4063 -1.9094 2.2171 -35.9147 -24.5252 27.8716 2.3711 -174.4819 97.8067 -2.4917 -3.3501 16.8415 -2.5061 -7460.1616 -1062.3233 -173.0974 -521.4297 -90.6576 -0.5672 -2.0323 44.1891 -27.7642 -2368.8779 -2449.4440 -228.3012 2.3719 21.9476 5.4156 0 -907.3367232 5.713E-9 6.413E-5 30.9503927,-11.0746273,-19.8757654,-5.5063893,-1.4195992,1.6483656 C01 [X(C15H14N6)] -0.0059887 -0.9812958 0.9480138 @ 0.000037539 -0.000165767 0.000161648 -0.000098334 0.000043449 0.000047048 0.000006292 0.000107306 -0.000036967 0.000013139 -0.000275825 0.000069173 0.000042463 0.000113246 -0.000024850 -0.000100734 -0.000280992 0.000066771 0.000060956 0.000010885 -0.000065897 0.000018330 0.000119217 -0.000078221 0.000075728 0.000017677 -0.000025315 -0.000020015 0.000038794 0.000013532 -0.000036391 0.000031003 0.000015798 0.000049456 -0.000039125 -0.000033910 0.000005754 -0.000026387 -0.000017870 -0.000055446 0.000050907 0.000046207 0.000007386 -0.000020235 0.000026065 -0.000038320 -0.000077416 -0.000019140 -0.000007834 0.000034820 0.000028441 -0.000001268 -0.000034718 0.000025935 0.000040710 0.000007945 -0.000013255 -0.000028686 0.000180851 -0.000016450 0.000060898 0.000183501 -0.000060337 0.000000127 0.000016168 -0.000069647 0.000008652 -0.000006009 0.000001264 -0.000005232 0.000009456 -0.000000418 0.000048635 -0.000018775 -0.000029074 0.000013782 0.000008425 -0.000009586 -0.000025357 0.000019258 0.000006115 -0.000014693 0.000017436 -0.000045857 -0.000010299 0.000000017 0.000003356 0.000008382 -0.000009555 0.000000902 -0.000016684 0.000004251 0.000001790 0.000009460 -0.000028227 0.000008956 -0.000026190 -0.000003567 0.000002914 0.000000840 -0.000006160 0.000015221 -0.000023044 -0.000021854 0.000005661 264.20069999999987 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000149511 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.20069999999987 0 1 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29442.inp" -scrdir="/scratch/" chk=000149511-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 000149511 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 14 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000067 0.013455 0.003430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.0157612109 238 560 238 73 73 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 35 35 35 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 0 264.20069999999987 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283907 0.000000 6.195165 6.508645 0.000000 5.294309 6.399024 2.420089 0.000000 7.634232 7.220444 13.561398 12.928074 0.000000 7.236481 7.534377 13.422513 12.373809 2.421891 0.000000 1.400939 2.337688 4.845124 4.212712 8.822049 8.585199 0.000000 1.406482 1.354924 7.021663 6.459895 6.575856 6.535337 2.270431 0.000000 2.247506 1.405223 5.108203 5.093221 8.567004 8.713178 1.440464 2.196750 0.000000 2.533970 2.500127 8.476739 7.802448 5.149093 5.093768 3.681463 1.466990 3.623995 0.000000 2.567455 3.670998 3.713608 2.820044 10.164284 9.789015 1.402920 3.656554 2.497060 5.027313 0.000000 3.773111 4.219401 2.459115 2.427161 11.173359 10.989343 2.406091 4.603852 2.832819 6.054186 1.415039 0.000000 3.588259 2.556646 4.299078 4.894185 9.759883 10.055548 2.463756 3.587091 1.413676 4.974460 2.894987 2.483965 0.000000 4.152362 3.776534 2.903582 3.718813 10.980515 11.094500 2.783785 4.563016 2.419909 6.019016 2.472179 1.433398 1.407324 0.000000 3.797884 2.924021 9.357889 8.936204 4.308122 4.867697 4.737926 2.484747 4.289241 1.420839 6.134538 6.988839 5.466096 6.695076 0.000000 3.017381 3.793519 9.204933 8.203543 4.895442 4.227643 4.384505 2.537055 4.712375 1.423742 5.569664 6.783551 6.116760 6.999963 2.445496 0.000000 5.258207 5.194841 11.325561 10.538527 2.458666 2.422550 6.512162 4.323911 6.444846 2.857474 7.816231 8.902346 7.743454 8.857489 2.458924 2.454872 0.000000 4.986055 4.330219 10.738993 10.224396 2.912439 3.715038 6.053083 3.782700 5.689529 2.455539 7.433049 8.354640 6.870705 8.099441 1.406340 2.817405 1.421280 0.000000 4.421353 4.957893 10.605334 9.590859 3.728050 2.829751 5.780619 3.817284 6.014001 2.458172 6.974290 8.183222 7.397450 8.352100 2.820493 1.404930 1.418760 2.441496 0.000000 5.053272 5.716856 1.399953 1.321078 12.588731 12.282109 3.771203 6.026549 4.333451 7.452607 2.494890 1.500699 3.862832 2.565575 8.451266 8.063136 10.277011 9.800916 9.467990 0.000000 6.722988 6.673393 12.818926 11.985084 1.399201 1.320557 8.000476 5.823831 7.941000 4.357099 9.288100 10.395687 9.227385 10.355651 3.851275 3.810816 1.500342 2.566906 2.509275 11.759068 0.000000 1.017506 3.257195 6.656086 5.420762 7.679202 6.973223 2.160759 2.168627 3.238512 2.849487 2.954376 4.314840 4.531888 4.934595 4.245628 2.824210 5.247168 5.250379 4.187221 5.415460 6.634926 0.000000 2.972774 4.551148 4.003628 2.451426 10.569632 9.958216 2.213712 4.272734 3.509637 5.506179 1.093877 2.160133 3.987891 3.450851 6.743272 5.790651 8.164267 7.958715 7.170173 2.655092 9.590629 2.987273 0.000000 4.426859 2.874560 4.965266 5.861682 9.825191 10.363727 3.460509 4.125616 2.180283 5.374083 3.988623 3.480492 1.093756 2.188375 5.592821 6.645385 7.990790 6.963544 7.832174 4.752232 9.435650 5.417056 5.081397 0.000000 5.244208 4.691653 2.602040 4.052841 11.907282 12.115494 3.878521 5.591003 3.407854 7.031043 3.458995 2.193602 2.154841 1.095903 7.611665 8.061441 9.846205 9.017607 9.398959 2.789425 11.338976 6.027183 4.343638 2.499951 0.000000 4.065856 2.547406 9.042490 8.887140 4.984266 5.845749 4.716209 2.660098 3.948917 2.163086 6.110770 6.764833 4.929417 6.256200 1.094121 3.428640 3.457496 2.185372 3.914353 8.260174 4.748669 4.722273 6.863988 4.868828 7.078545 0.000000 2.724678 4.148285 8.809523 7.581013 5.842384 4.851123 4.120492 2.795685 4.777208 2.198935 5.115306 6.435761 6.185361 6.872843 3.450081 1.096894 3.435788 3.914010 2.154612 7.591879 4.663701 2.181359 5.145622 6.867376 7.962005 4.346676 0.000000 5.927559 4.954441 11.451241 11.087960 2.630792 4.081361 6.891438 4.639878 6.354032 3.436631 8.289381 9.111568 7.415772 8.717663 2.155804 3.912835 2.193999 1.096382 3.443757 10.585929 2.815079 6.274396 8.887872 7.357227 9.568091 2.497736 5.009470 0.000000 5.106342 5.937337 11.270806 10.078144 4.016462 2.455164 6.501717 4.720055 6.899881 3.459532 7.590113 8.873347 8.303580 9.171496 3.913980 2.187507 2.155165 3.420715 1.093950 10.077473 2.663785 4.679269 7.645773 8.806408 10.239768 5.007911 2.501330 4.334238 0.000000 7.098018 7.513552 1.017627 2.685056 14.536069 14.333932 5.776373 7.986813 6.111276 9.434674 4.564925 3.398745 5.307670 3.907175 10.348984 10.109614 12.276651 11.724320 11.513022 2.102581 13.765931 7.488362 4.689043 5.945227 3.519569 10.051656 9.659329 12.451688 12.140363 0.000000 6.281600 6.266066 1.017160 3.320820 13.382508 13.424121 4.904214 6.937626 4.902325 8.394673 3.985266 2.640898 3.910557 2.597915 9.155906 9.241793 11.237736 10.549685 10.623382 2.117907 12.732724 6.861755 4.487482 4.414247 2.066191 8.744562 8.952281 11.193530 11.357301 1.743583 0.000000 6.316226 7.415796 2.555684 1.040924 13.949820 13.361096 5.242326 7.493074 6.090781 8.832013 3.844913 3.343095 5.791798 4.528439 9.971330 9.203727 11.556475 11.258307 10.584686 1.980120 12.996052 6.402458 3.421621 6.708370 4.679023 9.915514 8.546887 12.124221 11.039895 2.402739 3.554598 0.000000 8.622349 8.234965 14.575923 13.915045 1.017689 2.689710 9.826838 7.585150 9.583286 6.150540 11.162091 12.184620 10.772904 11.997049 5.318983 5.823343 3.398707 3.918507 4.581217 13.595028 2.102627 8.629957 11.544704 10.823464 12.921552 5.970262 6.724926 3.555478 4.704704 15.548754 14.399714 14.934587 0.000000 7.464617 6.788071 13.189088 12.730995 1.017174 3.323200 8.558263 6.302240 8.162819 4.955304 9.928779 10.848724 9.279041 10.547686 3.929044 4.965260 2.641632 2.604909 4.000705 12.294064 2.118228 7.632425 10.421867 9.258899 11.430648 4.438552 5.983342 2.072412 4.503572 14.179933 12.940350 13.755771 1.742509 0.000000 8.271601 8.513711 14.454005 13.410192 2.561931 1.040944 9.617747 7.548660 9.718607 6.097231 10.825857 12.022909 11.048579 12.109519 5.773985 5.260337 3.340960 4.530389 3.858356 13.319227 1.981151 8.005402 10.991148 11.322663 13.123482 6.703480 5.871639 4.715458 3.431323 15.367790 14.444053 14.394885 2.412180 3.562567 0.000000 C15H14N6 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 0 264.20069999999987 AuxInfo=1/0/N:18,19,15,16,14,13,11,17,10,12,9,7,21,20,8,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.2/rA:35NN2NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s2s7;s8;s7;s11;s9;s12s13;s10;s10;;s15s17;s16s17;s3s4s12;s5s6s17;s1;s11;s13;s14;s15;s16;s18;s19;s3;s3;s4;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3720554 0.0985222 0.0922211 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= 11935 NPrTT= 61908 LenC2= 9448 LenP2D= 30411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.68D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -906.983879615508 -906.934628973490 0.049250642018 -907.205619427035 -0.270990453545 -907.283877717828 -0.078258290793 -907.331638138021 -0.047760420192 -907.335648215883 -0.004010077862 -907.336622341749 -0.000974125866 -907.336653722733 -0.000031380984 -907.336675198216 -0.000021475483 -907.336706871296 -0.000031673079 -907.336706282955 0.000000588341 -907.336707253158 -0.000000970203 -907.336707318536 -0.000000065378 -907.336707368438 -0.000000049902 -907.336707371369 -0.000000002931 -907.336707371500 -0.000000000131 -907.336707371524 -0.000000000024 -907.336707371498 0.000000000025 -907.336707371 18 9.029098012447e+02 -4.977919319797e+03 1.734657049970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295880. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+03 2.45D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.91D+02 2.75D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.69D-01 7.64D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.45D-04 1.72D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.43D-08 3.11D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.70D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.689 7.727 206.937 1.286 2.984 84.725 767.608 37.832 509.993 4.000 11.463 132.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2517.400S 2017-07-30T15:36:48.000+02:00 -14.05678 -14.02006 -14.01521 -13.99102 -13.96681 -13.96091 -9.98229 -9.97715 -9.97685 -9.94899 -9.93264 -9.93164 -9.92546 -9.91946 -9.91906 -9.91798 -9.91193 -9.90979 -9.90952 -9.90841 -9.90811 -0.93998 -0.87021 -0.86499 -0.81055 -0.79182 -0.77780 -0.77489 -0.76761 -0.71517 -0.68570 -0.67838 -0.67229 -0.61272 -0.57697 -0.57559 -0.56208 -0.55258 -0.52466 -0.51847 -0.50290 -0.49557 -0.48577 -0.47265 -0.46638 -0.44340 -0.43793 -0.41853 -0.40299 -0.40145 -0.39933 -0.38806 -0.38756 -0.37916 -0.36974 -0.35506 -0.34241 -0.33564 -0.32730 -0.32210 -0.31667 -0.30754 -0.29531 -0.27592 -0.24477 -0.23661 -0.22315 -0.21057 -0.21016 -0.20742 -0.20443 -0.19844 -0.18828 -0.08944 -0.05000 -0.04540 -0.03222 -0.00743 0.03394 0.03846 0.04627 0.04882 0.05121 0.08442 0.08856 0.10308 0.10851 0.11142 0.11434 0.12334 0.12870 0.14137 0.14741 0.15295 0.16368 0.16727 0.17322 0.18289 0.19073 0.19463 0.20331 0.20812 0.21168 0.21866 0.22118 0.23422 0.24332 0.24768 0.25663 0.26870 0.27318 0.28042 0.28540 0.29714 0.30085 0.30704 0.31561 0.31854 0.32576 0.33319 0.33650 0.34467 0.34707 0.35390 0.35487 0.36364 0.36893 0.37513 0.37727 0.38499 0.38897 0.39439 0.39786 0.40070 0.40456 0.40955 0.41395 0.41550 0.42257 0.42466 0.42753 0.43465 0.43665 0.43964 0.45602 0.45821 0.48013 0.48331 0.49168 0.49579 0.50350 0.51061 0.51891 0.52059 0.53700 0.54007 0.55919 0.57710 0.59142 0.60087 0.60865 0.61416 0.61824 0.63486 0.63659 0.64571 0.65385 0.66332 0.67520 0.68505 0.69909 0.71261 0.73524 0.75183 0.77197 0.78146 0.79514 0.81453 0.82994 0.85643 0.86781 0.89032 0.90893 0.91662 0.92277 0.93877 0.94658 0.95620 0.96353 0.97572 0.99331 0.99766 1.02128 1.02895 1.04815 1.06284 1.07329 1.08165 1.08741 1.10307 1.11235 1.12538 1.16259 1.18794 1.21239 1.24206 1.26970 1.30576 1.31139 1.32851 1.39322 1.44200 1.46184 1.47136 1.47648 1.48018 1.57037 22.26573 22.39333 22.49261 22.52466 22.54914 22.56973 22.57658 22.61002 22.64420 22.65873 22.68715 22.72199 22.73822 22.78385 22.78487 31.43947 31.44345 31.49479 31.54598 31.55155 31.58900 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 N N N N N N 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 -0.468260 -0.061769 -0.658006 -0.382652 -0.656720 -0.374727 0.302401 0.073711 -0.003706 0.380381 -0.523767 0.406903 -0.360319 -0.376880 -0.404146 -0.364987 0.355721 -0.368438 -0.383751 0.055198 0.069561 0.318588 0.292504 0.248675 0.216734 0.279914 0.199114 0.216799 0.286559 0.312585 0.316407 0.211162 0.315100 0.316787 0.213324 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 N N N N N N C C C C C C C C C C C C C C C -0.149672 -0.061769 -0.029014 -0.171490 -0.024834 -0.161403 0.302401 0.073711 -0.003706 0.380381 -0.231263 0.406903 -0.111645 -0.160146 -0.124232 -0.165873 0.355721 -0.151639 -0.097192 0.055198 0.069561 0.00000 7.97557254e-03 9.32898824e-01 9.95609463e-01 4.66688653e+02 7.72701128e+00 2.06936958e+02 1.28569281e+00 2.98361429e+00 8.47250020e+01 -0.0002 0.0006 0.0011 2.4958 3.1477 7.8622 25.3775 34.4012 57.6000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2776 34.3767 57.5991 61.3719 63.2952 86.2748 144.9578 161.4867 202.9949 226.1197 239.0079 274.1776 332.8936 342.2514 351.1846 398.1510 415.8100 421.7528 430.9576 443.4201 447.9398 454.5350 466.0172 483.3110 515.6445 539.7413 549.1999 578.8869 590.5298 604.6973 627.5159 635.9615 651.4520 695.7346 702.0804 728.2390 756.1869 765.7829 776.6868 807.4575 813.2025 819.0207 832.4153 844.7147 867.4519 924.4191 927.2091 932.4839 955.0865 987.3692 993.6329 1007.9121 1036.6724 1040.5398 1066.3887 1070.9695 1077.2557 1100.1542 1120.0142 1138.0786 1144.2860 1197.5705 1219.7051 1243.9783 1267.2849 1296.1683 1304.3310 1328.2106 1364.8053 1374.9356 1386.2147 1395.3838 1419.3129 1442.7545 1475.6547 1500.4864 1540.5022 1566.4203 1578.3412 1597.6453 1598.5551 1624.6703 1633.3334 1636.6295 1640.5523 3120.3226 3128.5040 3130.1493 3162.1812 3166.7279 3168.7066 3170.3872 3326.1364 3327.7978 3537.1247 3537.4397 3607.0181 3681.2996 3681.9533 4.7437 5.0747 5.1850 4.3353 4.8574 5.5486 5.8521 5.5008 6.9981 4.5516 4.9185 4.3944 3.9888 5.6912 4.7884 1.9794 1.5526 1.2407 2.5061 2.4346 1.2200 1.2726 5.3982 3.6897 3.5130 3.9202 3.5535 3.2695 3.1285 1.3562 5.4354 5.5466 3.2141 3.9792 4.0859 5.6596 5.0975 4.3786 3.6387 1.4729 1.3450 4.5925 1.5749 1.3364 1.6418 1.6029 6.4214 3.9578 1.3784 1.3816 1.3867 3.1616 1.8072 1.6890 2.3572 1.6866 1.8044 1.6513 1.4783 1.5503 1.9993 1.1586 2.1118 1.9824 2.9643 2.4221 1.4216 2.4351 4.5740 5.0275 4.0747 3.4696 3.7484 4.3583 3.8998 3.5830 4.3453 6.2106 5.9101 3.5914 3.8582 5.8595 1.5132 1.3791 4.9398 1.0893 1.0887 1.0884 1.0931 1.0943 1.0957 1.0951 1.0760 1.0762 1.0451 1.0452 1.0809 1.1035 1.1035 0.0018 0.0035 0.0101 0.0096 0.0115 0.0243 0.0725 0.0845 0.1699 0.1371 0.1655 0.1946 0.2604 0.3928 0.3479 0.1849 0.1582 0.1300 0.2742 0.2820 0.1442 0.1549 0.6907 0.5078 0.5503 0.6729 0.6315 0.6455 0.6428 0.2922 1.2610 1.3217 0.8037 1.1348 1.1866 1.7684 1.7174 1.5128 1.2933 0.5658 0.5240 1.8151 0.6429 0.5618 0.7279 0.8070 3.2527 2.0276 0.7408 0.7936 0.8067 1.8923 1.1443 1.0775 1.5793 1.1397 1.2338 1.1776 1.0926 1.1830 1.5424 0.9790 1.8511 1.8075 2.8049 2.3976 1.4250 2.5311 5.0198 5.5997 4.6132 3.9803 4.4489 5.3451 5.0033 4.7529 6.0757 8.9784 8.6745 5.4009 5.8089 9.1125 2.3785 2.1764 7.8332 6.2486 6.2779 6.2828 6.4402 6.4659 6.4820 6.4853 7.0139 7.0219 7.7035 7.7057 8.2855 8.8107 8.8140 4.3257 0.1615 7.2782 3.0037 10.9587 2.0773 0.4032 12.1033 2.4957 0.9990 6.2404 7.7818 2.5346 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