Gaussian 09 GINC-KIMIK2033 CBGUSER 000222258 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.6683999999998 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11307.inp" -scrdir="/scratch/" chk=000222258.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222258 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 15 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 18 19 16 26 17 27 20 28 20 29 21 30 22 31 32 23 33 23 34 35 1.7184 1.3832 1.4024 1.4449 1.3839 1.4377 1.0252 1.3461 1.3777 1.3547 1.3728 1.3759 1.4427 1.4296 1.4367 1.4041 1.408 1.0791 1.4136 1.4016 1.3973 1.0947 1.395 1.0922 1.3976 1.0904 1.3994 1.09 1.3938 1.0871 1.3982 1.0952 1.0886 1.3998 1.09 1.3968 1.0908 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 18 10 10 16 10 10 17 1 1 5 13 13 20 14 14 20 12 12 21 12 12 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 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 22 22 22 23 23 23 8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 18 19 19 16 26 26 17 27 27 5 6 6 20 28 28 20 29 29 21 30 30 22 31 31 17 32 32 23 33 33 23 34 34 22 35 35 109.8107 120.5886 129.5986 128.8729 115.8788 115.2315 108.5074 113.3329 118.1641 117.3077 105.1166 137.5755 129.7403 106.4645 123.7952 121.6185 119.3051 119.0763 119.9844 119.1234 120.8921 110.1007 122.3355 127.5638 115.4293 124.1666 120.4004 118.9632 121.4934 119.5425 119.0936 120.6352 120.2708 116.5644 115.1124 128.3231 120.6709 119.283 120.0462 120.5146 119.5165 119.9688 119.4012 121.044 119.5546 119.1648 121.4619 119.3731 119.8652 120.1008 120.034 120.4944 119.6054 119.9002 120.8779 119.1576 119.9645 119.6612 120.1004 120.2384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 19 19 3 3 18 18 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 29 12 12 30 30 12 12 31 31 18 18 33 33 19 19 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 11 5 7 5 7 13 14 13 14 6 7 6 7 18 19 18 19 7 24 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 24 4 24 16 26 16 26 17 27 17 27 21 30 21 30 22 31 22 31 20 28 20 28 20 29 20 29 17 32 17 32 16 32 16 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 -0.004 -179.5242 -179.94 -0.0458 -0.476 179.4183 -167.8247 12.0727 12.7611 -167.3415 -0.5844 179.3917 -179.0038 0.9723 -173.602 7.088 4.8259 -174.4841 0.0534 -179.919 179.6279 -0.2501 -179.892 0.1894 179.785 -0.1912 -179.8907 0.0289 -179.7958 0.1063 0.0742 179.9763 -179.8493 0.1274 0.3368 -179.6865 -0.0798 179.8908 179.749 -0.2805 -179.892 -0.257 0.2124 179.8475 -179.9516 -0.1735 -0.0552 179.7229 -179.3889 0.7675 -0.0507 -179.8943 179.3881 -0.7814 0.1105 179.941 -0.2119 179.8098 -179.8543 0.1675 -0.1055 179.9612 -179.8844 0.1823 0.0552 -179.9546 -179.9667 0.0235 0.1063 -179.8839 -179.9607 0.0491 -0.0177 -179.9639 179.8282 -0.1179 -0.1036 179.913 -179.9377 0.0789 0.0251 -179.9486 179.9711 -0.0026 0.0363 -179.99 -179.9804 -0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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= 13861 NPrTT= 71394 LenC2= 11257 LenP2D= 35596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.99D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01178 0.01411 0.01545 0.01602 0.01643 0.01677 0.01739 0.01753 0.01788 0.01837 0.01862 0.01928 0.01960 0.01988 0.02020 0.02048 0.02058 0.02076 0.02088 0.02105 0.02108 0.02109 0.02112 0.02118 0.02123 0.02123 0.02125 0.02131 0.02135 0.02139 0.06079 0.14381 0.15956 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16075 0.19484 0.21990 0.22000 0.22004 0.22025 0.23018 0.23525 0.23711 0.24421 0.24811 0.24976 0.25000 0.25002 0.25047 0.25191 0.26291 0.31213 0.34060 0.34280 0.34570 0.34708 0.34760 0.34811 0.34822 0.34967 0.35044 0.35108 0.36004 0.36550 0.37418 0.38506 0.39920 0.40889 0.41017 0.41510 0.41702 0.42466 0.43512 0.44071 0.44446 0.44925 0.44971 0.45442 0.45507 0.45921 0.45970 0.46121 0.46617 0.47837 0.48487 0.49907 0.51133 0.52739 0.55094 0.60140 RFO step: Lambda=-2.94208050D-07. 1 2 0.00124872 0.00000079 0.00000056 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.43680 2.66422 2.62834 2.71794 2.60325 2.69662 1.93225 2.56054 2.59284 2.53812 2.58865 2.55793 2.70616 2.71662 2.70624 2.67824 2.67720 2.05848 2.68817 2.68344 2.66694 2.06361 2.66390 2.06362 2.67049 2.07004 2.67320 2.07009 2.66159 2.07573 2.66770 2.06034 2.06969 2.67315 2.06986 2.67083 2.07034 2.06908 1.92978 2.07706 2.27635 2.29173 1.99909 1.99236 1.85154 1.95613 2.05416 2.03168 1.83449 2.41702 2.23908 1.86526 2.17884 2.10750 2.09928 2.07641 2.10257 2.07250 2.10812 1.94371 2.06556 2.27392 2.02847 2.16482 2.08990 2.07693 2.09523 2.11103 2.08221 2.08258 2.11839 2.01355 2.00048 2.26915 2.10977 2.07728 2.09613 2.10539 2.08166 2.09613 2.10038 2.09440 2.08841 2.07932 2.08482 2.11904 2.08395 2.09993 2.09931 2.09798 2.08608 2.09912 2.11809 2.07288 2.09222 2.08071 2.09963 2.10285 0.00021 3.14106 3.14132 -0.00023 0.00058 -3.14097 3.14136 -0.00026 -0.00114 3.14042 -0.00010 3.14132 3.14124 -0.00052 3.14028 -0.00158 -0.00107 3.14026 -0.00010 3.14142 -3.14107 0.00047 -3.14079 -0.00082 3.14143 0.00000 3.14059 0.00061 3.14155 0.00000 0.00016 -3.14139 3.14150 -0.00025 -0.00038 3.14105 -0.00004 -3.14155 -3.14136 0.00032 3.14153 0.00022 -0.00003 -3.14135 -3.14150 0.00004 0.00006 -3.14158 3.14128 -0.00046 -0.00006 3.14139 -3.14126 0.00067 0.00006 -3.14120 0.00001 3.14146 3.14132 -0.00041 -0.00007 3.14143 3.14157 -0.00011 -0.00002 3.14154 -3.14147 0.00009 0.00005 -3.14151 -3.14145 0.00018 0.00001 3.14148 -3.14144 0.00004 -0.00001 3.14154 3.14125 -0.00039 0.00004 -3.14145 -3.14143 0.00026 -0.00004 3.14145 -3.14159 -0.00009 0.00000 -0.00001 0.00011 0.00002 0.00000 -0.00007 0.00002 0.00010 -0.00011 -0.00001 -0.00003 0.00003 -0.00001 0.00007 -0.00004 0.00003 0.00004 0.00001 0.00004 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 0.00007 -0.00004 -0.00003 0.00002 0.00004 0.00003 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00003 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00005 0.00002 0.00001 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 0.00005 -0.00003 0.00002 -0.00012 0.00001 0.00010 -0.00013 -0.00008 -0.00004 -0.00005 -0.00005 0.00008 -0.00005 0.00004 0.00004 0.00004 0.00001 0.00011 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00002 0.00004 0.00003 0.00000 0.00007 0.00002 -0.00002 0.00002 0.00007 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00030 -0.00014 -0.00016 -0.00002 -0.00002 0.00005 -0.00015 0.00003 0.00012 -0.00017 0.00002 0.00015 0.00005 -0.00007 0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00020 0.00021 -0.00006 0.00010 -0.00005 -0.00002 -0.00007 0.00008 0.00001 -0.00007 0.00006 0.00004 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00008 0.00001 -0.00001 -0.00012 0.00012 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00043 0.00027 0.00005 0.00032 -0.00075 -0.00049 0.00153 0.00143 0.00239 0.00229 -0.00052 -0.00058 -0.00022 -0.00029 0.00068 0.00076 0.00038 0.00046 0.00037 0.00034 0.00001 -0.00030 -0.00067 0.00050 0.00007 0.00013 0.00072 -0.00044 -0.00018 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0.00007 0.00005 -0.00010 -0.00004 -0.00018 -0.00007 0.00007 -0.00010 0.00004 -0.00012 -0.00007 0.00027 0.00004 0.00001 -0.00020 0.00005 0.00019 -0.00028 0.00001 -0.00008 0.00010 -0.00008 0.00019 -0.00009 0.00008 0.00010 0.00003 0.00010 0.00017 0.00005 -0.00003 0.00005 -0.00001 0.00003 0.00002 0.00005 0.00002 -0.00001 0.00010 0.00007 -0.00001 0.00003 0.00010 0.00001 -0.00001 0.00003 0.00003 -0.00013 0.00011 0.00003 0.00031 -0.00020 -0.00010 0.00009 0.00014 0.00014 -0.00038 0.00007 0.00031 -0.00035 0.00004 0.00031 -0.00011 -0.00003 0.00014 0.00006 0.00002 -0.00008 -0.00006 -0.00030 0.00037 0.00016 0.00003 -0.00018 0.00002 -0.00019 0.00017 0.00005 -0.00017 0.00012 0.00025 0.00011 -0.00035 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00018 0.00001 0.00002 -0.00029 0.00027 -0.00003 0.00000 0.00003 -0.00005 0.00003 0.00002 0.00008 -0.00010 0.00003 -0.00004 -0.00001 0.00005 0.00026 0.00066 0.00006 0.00001 -0.00039 -0.00045 0.00104 0.00094 0.00153 0.00143 -0.00007 0.00037 0.00002 0.00046 0.00086 0.00109 0.00076 0.00099 -0.00043 -0.00002 -0.00056 -0.00050 -0.00098 0.00103 0.00042 -0.00001 0.00119 -0.00080 -0.00009 -0.00014 -0.00026 -0.00031 -0.00002 0.00041 0.00023 0.00066 0.00044 -0.00004 0.00021 -0.00027 -0.00012 -0.00038 -0.00002 -0.00027 0.00007 0.00008 -0.00003 -0.00002 0.00020 0.00037 -0.00002 0.00015 -0.00023 -0.00043 0.00001 -0.00019 0.00001 0.00016 0.00027 0.00042 0.00008 0.00013 0.00007 0.00013 0.00003 0.00005 -0.00011 -0.00009 -0.00008 -0.00010 -0.00014 -0.00016 0.00002 0.00011 -0.00014 -0.00005 0.00000 0.00008 0.00020 0.00028 -0.00002 -0.00014 -0.00011 -0.00023 0.00001 0.00013 -0.00007 0.00005 3.43667 2.66415 2.62862 2.71798 2.60326 2.69642 1.93230 2.56073 2.59256 2.53813 2.58857 2.55803 2.70608 2.71681 2.70616 2.67832 2.67730 2.05851 2.68827 2.68361 2.66699 2.06359 2.66395 2.06361 2.67052 2.07006 2.67324 2.07011 2.66158 2.07582 2.66777 2.06033 2.06972 2.67325 2.06987 2.67082 2.07037 2.06911 1.92964 2.07717 2.27637 2.29204 1.99888 1.99226 1.85164 1.95628 2.05430 2.03129 1.83456 2.41733 2.23873 1.86530 2.17915 2.10738 2.09925 2.07655 2.10263 2.07251 2.10805 1.94364 2.06526 2.27428 2.02863 2.16485 2.08971 2.07694 2.09504 2.11120 2.08225 2.08241 2.11852 2.01380 2.00059 2.26880 2.10982 2.07725 2.09612 2.10539 2.08165 2.09614 2.10055 2.09421 2.08842 2.07935 2.08453 2.11931 2.08392 2.09993 2.09934 2.09793 2.08611 2.09914 2.11816 2.07278 2.09225 2.08067 2.09962 2.10290 0.00047 -3.14147 3.14138 -0.00022 0.00018 -3.14142 -3.14078 0.00068 0.00039 -3.14133 -0.00018 -3.14150 3.14126 -0.00006 3.14114 -0.00049 -0.00030 3.14125 -0.00053 3.14140 3.14155 -0.00003 3.14142 0.00021 -3.14134 -0.00001 -3.14140 -0.00020 3.14146 -0.00014 -0.00010 3.14148 3.14149 0.00016 -0.00016 -3.14148 0.00040 -3.14158 -3.14114 0.00006 3.14141 -0.00016 -0.00005 3.14157 -3.14143 0.00012 0.00004 3.14158 3.14148 -0.00009 -0.00007 3.14154 -3.14149 0.00024 0.00006 -3.14139 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14156 -3.14154 0.00001 0.00002 3.14159 -3.14158 0.00000 -0.00003 3.14158 -3.14159 0.00002 0.00003 -3.14159 -3.14158 -0.00001 -0.00001 -3.14157 3.14144 -0.00012 0.00002 -3.14159 -3.14154 0.00003 -0.00003 3.14158 3.14153 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000028 0.006208 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.785357e-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 R38 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 15 4 8 10 9 12 25 11 8 15 9 15 8 9 11 13 14 24 18 19 16 26 17 27 20 28 20 29 21 30 22 31 32 23 33 23 34 35 1.8187 1.4098 1.3909 1.4383 1.3776 1.427 1.0225 1.355 1.3721 1.3431 1.3699 1.3536 1.432 1.4376 1.4321 1.4173 1.4167 1.0893 1.4225 1.42 1.4113 1.092 1.4097 1.092 1.4132 1.0954 1.4146 1.0954 1.4085 1.0984 1.4117 1.0903 1.0952 1.4146 1.0953 1.4133 1.0956 1.0949 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 8 9 9 12 2 8 9 8 8 9 2 2 5 3 3 6 2 2 13 4 4 7 3 3 18 10 10 16 10 10 17 1 1 5 13 13 20 14 14 20 12 12 21 12 12 22 16 16 17 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 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 22 22 22 23 23 23 8 10 10 12 25 25 11 15 15 9 11 11 5 7 7 6 7 7 13 14 14 7 24 24 18 19 19 16 26 26 17 27 27 5 6 6 20 28 28 20 29 29 21 30 30 22 31 31 17 32 32 23 33 33 23 34 34 22 35 35 110.568 119.0069 130.425 131.3067 114.5393 114.154 106.0857 112.0783 117.6945 116.4065 105.1084 138.485 128.29 106.8716 124.8384 120.7506 120.2799 118.9695 120.4683 118.7453 120.7865 111.3663 118.348 130.2857 116.2228 124.035 119.7422 118.9992 120.0478 120.953 119.3017 119.3232 121.375 115.368 114.6191 130.0128 120.8811 119.0193 120.0996 120.6301 119.2704 120.0995 120.3429 120.0 119.657 119.1364 119.4513 121.4123 119.4015 120.3169 120.2816 120.2053 119.5238 120.2709 121.3574 118.7671 119.8755 119.2157 120.3001 120.4841 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 8 10 4 4 10 10 4 4 8 8 12 12 25 25 9 9 25 25 2 2 15 15 8 8 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 2 2 14 14 2 2 13 13 3 3 19 19 3 3 18 18 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 29 12 12 30 30 12 12 31 31 18 18 33 33 19 19 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 4 4 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 11 5 7 5 7 13 14 13 14 6 7 6 7 18 19 18 19 7 24 2 7 1 6 3 7 1 5 2 5 2 5 3 6 3 6 4 24 4 24 16 26 16 26 17 27 17 27 21 30 21 30 22 31 22 31 20 28 20 28 20 29 20 29 17 32 17 32 16 32 16 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 0.0119 -180.0307 179.9842 -0.0133 0.0332 -179.9644 -180.0131 -0.0148 -0.0654 -180.0672 -0.006 -180.0155 179.9799 -0.0296 179.9249 -0.0905 -0.061 179.9236 -0.0057 179.99 180.0298 0.0269 180.0462 -0.0468 -180.0094 0.0 -180.0576 0.0348 179.9976 0.0 0.0093 180.0116 179.995 -0.0144 -0.022 -180.0314 -0.0022 -179.9973 -179.9864 0.0185 179.9964 0.0123 -0.0018 180.0141 -179.9946 0.0025 0.0036 180.0007 179.9821 -0.0262 -0.0032 179.9884 -179.9809 0.0383 0.0032 -179.9776 0.0006 -180.0076 -180.0155 -0.0237 -0.0042 179.9905 -180.0012 -0.0065 -0.0011 179.997 -179.9929 0.0052 0.003 180.0049 -179.9917 0.0102 0.0004 -180.0062 -179.9913 0.0021 -0.0003 -180.003 179.9801 -0.0226 0.0024 -179.9919 -179.9909 0.0148 -0.0025 179.9918 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6683999999998 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.132390 0.000000 5.021285 4.705418 0.000000 6.143773 1.383230 4.445492 0.000000 2.621083 2.517016 4.251485 3.625849 0.000000 2.617730 4.139947 2.406543 4.618692 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1.17429 0.81405 0.76374 0.29659 0.86081 0.88252 0.83695 0.05215 -0.02868 0.19774 1.17436 0.81403 0.77269 0.25263 0.89137 0.87797 0.78923 0.02373 -0.02303 0.17320 1.17436 0.81407 0.76725 0.28900 0.79045 0.95752 0.83870 -0.09343 -0.16853 0.19096 1.17429 0.81411 0.75742 0.54451 0.86090 0.94724 0.81941 0.12251 0.14369 0.23545 1.17439 0.81407 0.76702 0.30012 0.80223 0.95514 0.81873 -0.09863 -0.19574 0.19090 1.17432 0.81406 0.75258 0.54713 0.95113 0.92096 0.76870 0.06821 0.12730 0.22889 1.17433 0.81406 0.75170 0.54332 0.91972 0.94380 0.77247 0.05705 0.19833 0.22909 1.17434 0.81422 0.77280 0.49929 0.88939 0.84692 0.82560 0.31528 -0.00866 0.22797 1.17438 0.81410 0.75547 0.52622 0.92064 0.94029 0.76067 -0.02324 0.12590 0.23580 1.17438 0.81412 0.75596 0.51565 0.92989 0.92944 0.76243 0.04225 0.04065 0.23777 1.17431 0.81410 0.74831 0.53986 0.92637 0.91959 0.79845 0.11467 0.17219 0.26154 1.17432 0.81404 0.75355 0.53942 0.94994 0.92481 0.76673 0.03884 0.13621 0.22619 1.17438 0.81414 0.75631 0.52040 0.94494 0.91347 0.76343 0.14413 -0.01642 0.23105 1.17439 0.81413 0.75729 0.50230 0.92683 0.93382 0.76018 0.03335 0.06272 0.23437 1.17439 0.81408 0.75617 0.52729 0.92418 0.94248 0.75180 -0.02315 0.12114 0.23981 1.17437 0.81416 0.75487 0.51740 0.94509 0.91219 0.76835 0.14865 -0.01982 0.23886 0.51720 0.22401 0.49567 0.18661 0.50639 0.18749 0.51095 0.20631 0.51765 0.24822 0.51806 0.24798 0.52024 0.25249 0.50275 0.17500 0.51874 0.24675 0.51847 0.25022 0.51768 0.24855 0.51886 0.24604 1.3452 3.2198 0.0918 3.4907 -114.7149 -132.5774 -145.9371 7.9744 0.9105 -0.5921 16.3616 -1.5009 -14.8606 7.9744 0.9105 -0.5921 -28.8247 101.0374 1.9318 18.5635 31.6345 -2.0048 -9.0060 23.1724 1.6839 16.5942 -10371.9247 -2214.1290 -173.8819 62.2302 53.1788 94.0786 -20.4288 -11.8722 -18.8253 -2179.6150 -2308.3522 -427.4020 -16.4340 3.3335 5.0162 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 0 309.6683999999998 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.167167 0.000000 5.064109 4.708655 0.000000 6.230977 1.409844 4.493214 0.000000 2.684136 2.486379 4.237281 3.637686 0.000000 2.681577 4.112178 2.388301 4.638962 2.444184 0.000000 4.514004 2.267456 2.441607 2.302334 2.485606 2.418825 0.000000 3.931287 1.390859 3.712115 2.302162 1.372074 2.739226 1.432040 0.000000 3.970687 3.603160 1.377582 3.730669 2.859757 1.369855 1.437571 2.438949 0.000000 5.752341 1.438271 6.124351 2.454148 3.173755 5.268625 3.685171 2.568557 4.958609 0.000000 5.895406 2.209575 3.213508 1.354979 3.605177 3.831805 1.432082 2.273910 2.683382 3.566001 0.000000 5.469167 6.085297 1.426990 5.920204 5.282513 3.021769 3.823611 4.992253 2.555237 7.480425 4.633672 0.000000 5.219741 2.478801 6.774808 3.754147 3.030654 5.430335 4.432908 3.063143 5.475438 1.417263 4.684557 8.028064 0.000000 7.168364 2.456735 7.079073 2.803262 4.568999 6.536844 4.666249 3.797855 6.048008 1.416713 4.135710 8.484231 2.463963 0.000000 1.818674 3.599862 3.603307 4.505258 1.343116 1.353598 2.695877 2.252089 2.330722 4.480677 4.080603 4.371731 4.358478 5.851755 0.000000 6.311224 3.759495 8.183541 4.891091 4.374408 6.803640 5.824444 4.471428 6.886676 2.437151 5.960084 9.438928 1.411284 2.826633 5.671473 0.000000 7.984528 3.745976 8.434407 4.212918 5.542931 7.707618 6.002294 4.999215 7.345761 2.439070 5.543108 9.825743 2.832057 1.409676 6.875617 2.441492 0.000000 6.890686 7.077525 2.419450 6.671679 6.586764 4.419094 4.826358 6.131295 3.759109 8.507575 5.323366 1.422516 9.194190 9.379853 5.759250 10.602612 10.761832 0.000000 4.864464 6.718828 2.514167 6.817549 5.390464 2.947507 4.561222 5.460286 3.134315 8.026588 5.631656 1.420015 8.345173 9.172516 4.230321 9.733373 10.444484 2.458501 0.000000 7.623605 4.261959 8.929461 5.085909 5.474001 7.832056 6.498184 5.280415 7.715769 2.823813 6.328137 10.261304 2.456829 2.453619 6.809580 1.413162 1.414596 11.324371 10.704895 0.000000 7.662059 8.427191 3.724387 8.071715 7.735781 5.421079 6.163130 7.413433 4.991245 9.847847 6.726491 2.455925 10.465288 10.760883 6.773748 11.876545 12.134664 1.408452 2.838551 12.653507 0.000000 5.918341 8.128998 3.778911 8.190083 6.751986 4.310625 5.956037 6.870745 4.537681 9.437715 6.968587 2.441590 9.732886 10.581492 5.539404 11.113195 11.856158 2.813062 1.411687 12.106516 2.439312 0.000000 7.250314 8.899328 4.263155 8.753703 7.815618 5.385746 6.649359 7.740841 5.314964 10.273135 7.451240 2.838745 10.715718 11.315092 6.689594 12.117266 12.644863 2.447335 2.463109 13.020621 1.414570 1.413345 0.000000 6.803119 3.236028 3.292378 2.103381 4.649066 4.516505 2.292332 3.346347 3.215164 4.513626 1.089301 4.617801 5.712659 4.868845 4.986516 6.941190 6.271427 5.018359 5.805723 7.189181 6.420768 7.045917 7.322550 0.000000 5.947522 4.699508 1.022502 4.179960 4.760040 3.271761 2.546206 3.961687 2.028117 6.137652 2.828133 2.067827 6.976726 6.918336 4.358672 8.361680 8.312979 2.497627 3.379571 8.960717 3.904123 4.509177 4.732118 2.592042 0.000000 4.174666 2.709394 6.350995 4.110869 2.264783 4.707952 4.188248 2.756219 4.992978 2.179690 4.770223 7.498644 1.092017 3.450713 3.511494 2.183931 3.924044 8.752079 7.654985 3.449671 9.954272 9.011348 10.078358 5.850527 6.704900 0.000000 7.736958 2.661196 6.898396 2.414444 5.064295 6.734902 4.600423 4.048559 6.034176 2.171386 3.756514 8.324548 3.445767 1.092023 6.252013 3.918507 2.186924 9.079879 9.161297 3.450359 10.482473 10.551917 11.161379 4.285487 6.584031 4.341744 0.000000 6.290553 4.640833 8.815442 5.866344 4.764855 7.202995 6.547579 5.138170 7.473308 3.427027 6.849073 9.995776 2.165998 3.922036 5.965436 1.095416 3.436916 11.227993 10.150287 2.179364 12.450126 11.495052 12.580457 7.868396 9.092805 2.504429 5.013870 0.000000 9.064293 4.621702 9.227264 4.840136 6.583196 8.674269 6.827980 5.941694 8.215198 3.429717 6.194883 10.639163 3.927492 2.167307 7.904969 3.436714 1.095444 11.495005 11.339431 2.180676 12.886120 12.748663 13.473634 6.794441 9.013452 5.019466 2.513929 4.346412 0.000000 7.529259 6.942752 2.622961 6.328280 6.846547 4.922269 4.782617 6.179463 3.992001 8.380147 4.977785 2.189206 9.215441 9.109667 6.203262 10.605187 10.513528 1.098426 3.454393 11.201533 2.172853 3.911483 3.440126 4.467964 2.247143 8.897711 8.690513 11.317578 11.164813 0.000000 3.802834 6.272382 2.764623 6.590134 4.629075 2.230124 4.287830 4.932478 2.870835 7.486037 5.537742 2.174310 7.645717 8.721123 3.372199 9.003452 9.924369 3.443437 1.090283 10.059335 3.928784 2.187681 3.455703 5.912662 3.762550 6.870721 8.833710 9.337439 10.873281 4.351196 0.000000 8.492091 5.357180 10.020232 6.152742 6.478443 8.868845 7.591363 6.358446 8.796477 3.919045 7.412023 11.345539 3.448087 3.445294 7.801177 2.181537 2.182452 12.417717 11.761924 1.095232 13.743662 13.158943 14.094294 8.253630 10.055779 4.354718 4.357490 2.515373 2.516237 12.296137 11.090132 0.000000 8.747548 9.230616 4.587830 8.749264 8.715812 6.453664 6.988957 8.299912 5.915398 10.664390 7.394326 3.444945 11.362606 11.496793 7.807031 12.771307 12.888894 2.168850 3.933845 13.484524 1.095321 3.436227 2.182387 6.952188 4.578896 10.905424 11.137842 13.388539 13.588179 2.491720 5.024050 14.578695 0.000000 5.863871 8.746607 4.670522 8.948253 7.116764 4.737426 6.666386 7.426777 5.228911 9.987422 7.788360 3.429529 10.142345 11.201781 5.825076 11.487861 12.424204 3.908625 2.163738 12.563732 3.434014 1.095576 2.177251 7.962579 5.484154 9.336537 11.259496 11.774604 13.360856 5.007050 2.507359 13.589328 4.345512 0.000000 8.097871 9.988071 5.357870 9.847561 8.841158 6.400192 7.741556 8.815586 6.397386 11.355860 8.542044 3.933651 11.770356 12.407696 7.676135 13.167253 13.733997 3.440260 3.453519 14.092593 2.182360 2.183220 1.094910 8.390263 5.804805 11.105938 12.255892 13.603170 14.567163 4.344428 4.360612 15.162563 2.519123 2.514526 0.000000 0.5607693 0.1108115 0.0925275 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= 241 242 243 243 243 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71394 LenC2= 11237 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.24D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 242 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1387.16221030913 -1387.19199010189 -0.029779792760 -1387.45795467709 -0.265964575194 -1387.46341482798 -0.005460150888 -1387.50231881926 -0.038903991280 -1387.50662143184 -0.004302612580 -1387.50724689701 -0.000625465175 -1387.50730149657 -0.000054599561 -1387.50730821964 -0.000006723073 -1387.50731096929 -0.000002749642 -1387.50731122197 -0.000000252682 -1387.50731119401 0.000000027959 -1387.50731159625 -0.000000402243 -1387.50731162489 -0.000000028638 -1387.50731162611 -0.000000001215 -1387.50731162626 -0.000000000155 -1387.50731162631 -0.000000000049 -1387.50731162633 -0.000000000023 -1387.50731163 18 1.382256374005e+03 -6.887504383932e+03 2.298917583810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29254667e-01 1.26676837e+00 3.61353349e-02 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003965837 -0.039883012 -0.001170864 0.007182573 -0.016691754 0.000098755 0.003878495 -0.011078347 -0.000118378 -0.011674404 0.023541935 -0.000144840 -0.001632147 0.004242078 0.000297434 -0.005658767 -0.000541277 -0.000212358 -0.012815316 -0.000432368 0.000041616 0.012079843 -0.003315840 0.000278562 -0.000427874 -0.001341623 -0.000247065 0.013604060 0.006749685 -0.000479609 0.004927812 -0.019297395 -0.000740445 -0.018597233 0.014685298 0.000826744 0.008783243 -0.010446802 0.002667560 0.006869905 0.009618791 -0.000957663 -0.001207606 0.050496749 0.001457117 -0.002839969 -0.008372283 0.001188034 -0.006679032 0.006081142 -0.001344013 -0.001706641 -0.001117589 -0.000360357 -0.007208733 -0.017317566 -0.002862763 -0.011579542 -0.002648330 -0.000223184 0.007592718 0.008641359 0.001211604 0.003116998 -0.006987311 -0.000806686 0.011602394 -0.002414471 0.000115241 -0.002315204 0.009041129 0.000269415 0.000245215 -0.003677093 0.000066171 0.001171265 0.003273788 -0.001278787 0.002784146 -0.000645861 0.000394098 -0.000720540 -0.003091507 0.000651154 -0.002225952 0.002768358 -0.000675124 -0.003524394 0.006173579 0.000801933 -0.000501402 0.005857132 0.001289114 -0.004582995 -0.001079608 -0.000058635 0.002424731 0.002920875 0.000461704 0.000636871 -0.002940901 -0.000466162 0.005031648 -0.000770961 0.000030676 0.050496749 0.009012339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.51664835071 -1387.51667109583 -0.000022745115 -1387.51667099358 0.000000102248 -1387.51667121793 -0.000000224353 -1387.51667126020 -0.000000042267 -1387.51667127132 -0.000000011124 -1387.51667127156 -0.000000000233 -1387.51667127164 -0.000000000081 -1387.51667127160 0.000000000035 -1387.51667127 9 1.381794014801e+03 -6.869388016921e+03 2.290073376195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705788 -14.103310 -14.072042 -14.053113 -14.028925 -14.024713 -10.031862 -10.026158 -10.002718 -9.970913 -9.962872 -9.958911 -9.947154 -9.924065 -9.920518 -9.915634 -9.913981 -9.912833 -9.911612 -9.911103 -9.910233 -9.909562 -9.908483 -9.184835 -7.010819 -6.997268 -6.995903 -0.994515 -0.947246 -0.909256 -0.843414 -0.814559 -0.792985 -0.779067 -0.766351 -0.736186 -0.700356 -0.688929 -0.681970 -0.678912 -0.634866 -0.612539 -0.592304 -0.573748 -0.571345 -0.550644 -0.540388 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0.95071 0.91737 0.18376 -0.03770 0.31513 1.17417 0.81395 0.74161 0.47367 0.90519 0.90363 0.86350 -0.06003 -0.05142 0.26457 1.17426 0.81403 0.76492 0.27840 0.86823 0.88542 0.84036 0.05483 -0.04445 0.19547 1.17436 0.81403 0.77295 0.25122 0.89007 0.87754 0.79188 0.03299 -0.01757 0.17294 1.17437 0.81408 0.76603 0.30545 0.79112 0.95808 0.83060 -0.09262 -0.17379 0.21145 1.17431 0.81409 0.75801 0.55639 0.85820 0.94811 0.81258 0.11294 0.14886 0.23487 1.17440 0.81410 0.76585 0.31184 0.80145 0.95398 0.81372 -0.09829 -0.19968 0.20276 1.17435 0.81407 0.75238 0.55900 0.94825 0.92099 0.75921 0.06356 0.12483 0.23473 1.17435 0.81407 0.75134 0.55446 0.91425 0.94623 0.76448 0.04772 0.19793 0.23460 1.17438 0.81422 0.76459 0.54721 0.89356 0.82120 0.81561 0.31476 -0.01090 0.22091 1.17441 0.81411 0.75512 0.53882 0.91360 0.94095 0.74975 -0.02027 0.11584 0.24489 1.17442 0.81413 0.75539 0.52920 0.92365 0.92902 0.75158 0.04509 0.03388 0.24686 1.17434 0.81412 0.74748 0.55329 0.91975 0.91331 0.79423 0.11085 0.16071 0.26769 1.17436 0.81406 0.75409 0.55120 0.94491 0.92062 0.75978 0.04364 0.13410 0.23124 1.17442 0.81417 0.75585 0.53300 0.93916 0.91024 0.75451 0.13932 -0.02201 0.24533 1.17442 0.81416 0.75711 0.51463 0.91886 0.93180 0.75299 0.03384 0.05971 0.24006 1.17442 0.81411 0.75616 0.53763 0.91584 0.94131 0.74434 -0.02262 0.11221 0.24512 1.17441 0.81418 0.75469 0.53123 0.93936 0.90649 0.76048 0.14398 -0.02068 0.24704 0.51256 0.22711 0.49748 0.18355 0.50687 0.17799 0.51062 0.20367 0.51528 0.25440 0.51560 0.25470 0.51576 0.26597 0.50513 0.17058 0.51551 0.25369 0.51562 0.25489 0.51515 0.25397 0.51525 0.25221 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 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005372 -0.268948 -0.441143 0.000253 0.031097 -0.026493 -0.028835 0.168527 0.239590 0.415225 -0.418357 0.459883 -0.351365 -0.399437 -0.355545 -0.227226 -0.203227 -0.455782 -0.327987 -0.243980 -0.197589 -0.218519 -0.251191 0.260328 0.318969 0.315145 0.285708 0.230314 0.229700 0.218269 0.324285 0.230799 0.229486 0.230878 0.232538 0.00000 6.76516333e-01 1.50028801e+00 5.51603267e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7195 3.8134 0.0140 4.1831 -114.2218 -134.2608 -146.9582 8.1192 0.1219 0.0499 17.5918 -2.4472 -15.1446 8.1192 0.1219 0.0499 -11.9017 113.9941 -1.2842 17.2718 32.7996 -0.1875 -7.6823 24.4300 -0.2249 -0.0314 -10380.8987 -2299.1368 -158.1025 64.8191 -11.3239 96.7642 -1.3177 -22.8771 -2.0216 -2189.8752 -2349.3422 -441.7371 0.2529 -5.6509 5.4116 0 -1387.5166713 4.931E-9 6.116E-5 13.0790583,-1.8194311,-11.2596272,6.0364279,0.0906583,0.0370651 C01 [X(C17H12Cl1N5)] 0.6765163 1.500288 0.005516 @ 0.000007434 0.000004543 0.000039147 -0.000140579 0.000041472 0.000036590 0.000096425 -0.000118144 -0.000015746 -0.000064751 -0.000016452 -0.000019151 -0.000025063 0.000167207 0.000052472 0.000003114 0.000083613 0.000041440 -0.000101431 0.000167454 0.000004685 0.000215967 -0.000165057 -0.000006313 0.000002177 -0.000082513 0.000034114 0.000065188 -0.000002614 -0.000009668 0.000165403 -0.000063915 -0.000012570 -0.000183550 0.000127579 0.000013350 -0.000033608 -0.000058475 0.000014660 -0.000050887 0.000034857 -0.000001860 -0.000033998 -0.000116222 -0.000154002 -0.000007280 0.000022268 -0.000011425 -0.000004539 -0.000003032 0.000004635 0.000093176 -0.000054313 -0.000003761 0.000067887 -0.000109935 -0.000020435 -0.000008340 -0.000008643 -0.000001304 -0.000014283 0.000052443 -0.000007489 0.000029867 0.000048332 0.000004031 0.000001529 -0.000052691 0.000010312 -0.000041297 0.000029951 0.000005551 -0.000012655 0.000020162 -0.000003813 0.000013587 0.000024758 -0.000008291 0.000018695 -0.000011649 0.000000500 -0.000001041 -0.000006137 0.000007932 -0.000001355 0.000004969 -0.000005786 -0.000022303 0.000022755 0.000005393 -0.000029921 0.000028614 0.000009471 -0.000007018 -0.000003396 0.000002634 0.000001386 0.000000086 0.000004163 -0.000005880 -0.000010236 -0.000003521 0.000007941 0.000002360 -0.000005943 309.6683999999998 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000222258 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6683999999998 0 1 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000222258-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 000222258 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000209 0.000061 0.007795 0.001900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.950371e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1810.0039638148 262 612 262 83 83 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 0 309.6683999999998 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.167167 0.000000 5.064109 4.708656 0.000000 6.230976 1.409843 4.493214 0.000000 2.684135 2.486380 4.237281 3.637687 0.000000 2.681577 4.112178 2.388301 4.638962 2.444184 0.000000 4.514004 2.267457 2.441608 2.302334 2.485606 2.418824 0.000000 3.931287 1.390860 3.712115 2.302162 1.372074 2.739225 1.432039 0.000000 3.970687 3.603160 1.377582 3.730669 2.859756 1.369855 1.437570 2.438948 0.000000 5.752342 1.438271 6.124352 2.454148 3.173756 5.268625 3.685171 2.568557 4.958609 0.000000 5.895407 2.209576 3.213508 1.354979 3.605178 3.831805 1.432083 2.273910 2.683381 3.566002 0.000000 5.469167 6.085297 1.426990 5.920204 5.282513 3.021769 3.823611 4.992253 2.555237 7.480425 4.633671 0.000000 5.219741 2.478801 6.774808 3.754146 3.030654 5.430335 4.432908 3.063143 5.475437 1.417264 4.684557 8.028064 0.000000 7.168363 2.456734 7.079073 2.803261 4.568999 6.536843 4.666248 3.797855 6.048008 1.416712 4.135710 8.484231 2.463963 0.000000 1.818674 3.599863 3.603307 4.505259 1.343116 1.353597 2.695877 2.252089 2.330722 4.480678 4.080603 4.371731 4.358479 5.851755 0.000000 6.311223 3.759495 8.183541 4.891091 4.374409 6.803640 5.824444 4.471428 6.886676 2.437150 5.960084 9.438928 1.411284 2.826632 5.671473 0.000000 7.984527 3.745975 8.434407 4.212918 5.542931 7.707618 6.002294 4.999215 7.345761 2.439070 5.543108 9.825743 2.832057 1.409676 6.875617 2.441492 0.000000 6.890686 7.077525 2.419450 6.671678 6.586763 4.419094 4.826357 6.131294 3.759109 8.507575 5.323365 1.422516 9.194190 9.379852 5.759250 10.602612 10.761832 0.000000 4.864465 6.718829 2.514167 6.817549 5.390464 2.947508 4.561222 5.460286 3.134316 8.026589 5.631656 1.420016 8.345173 9.172516 4.230320 9.733373 10.444484 2.458501 0.000000 7.623605 4.261959 8.929462 5.085909 5.474002 7.832056 6.498185 5.280416 7.715770 2.823813 6.328138 10.261305 2.456830 2.453620 6.809581 1.413163 1.414596 11.324371 10.704896 0.000000 7.662059 8.427191 3.724387 8.071715 7.735781 5.421079 6.163129 7.413433 4.991245 9.847847 6.726490 2.455924 10.465287 10.760882 6.773747 11.876545 12.134663 1.408452 2.838550 12.653507 0.000000 5.918341 8.128999 3.778911 8.190083 6.751985 4.310625 5.956037 6.870744 4.537681 9.437716 6.968587 2.441591 9.732886 10.581491 5.539403 11.113195 11.856158 2.813063 1.411686 12.106517 2.439312 0.000000 7.250314 8.899328 4.263154 8.753703 7.815618 5.385746 6.649358 7.740841 5.314964 10.273135 7.451240 2.838745 10.715717 11.315092 6.689593 12.117266 12.644862 2.447336 2.463108 13.020621 1.414570 1.413345 0.000000 6.803119 3.236028 3.292378 2.103380 4.649066 4.516505 2.292333 3.346347 3.215164 4.513626 1.089300 4.617801 5.712659 4.868845 4.986517 6.941189 6.271427 5.018359 5.805723 7.189181 6.420768 7.045917 7.322550 0.000000 5.947522 4.699508 1.022501 4.179960 4.760040 3.271760 2.546205 3.961686 2.028116 6.137652 2.828132 2.067827 6.976725 6.918335 4.358672 8.361679 8.312978 2.497627 3.379571 8.960717 3.904123 4.509177 4.732118 2.592042 0.000000 4.174665 2.709394 6.350995 4.110869 2.264783 4.707952 4.188248 2.756219 4.992978 2.179690 4.770223 7.498644 1.092017 3.450712 3.511494 2.183931 3.924044 8.752078 7.654985 3.449672 9.954272 9.011347 10.078358 5.850527 6.704900 0.000000 7.736958 2.661196 6.898397 2.414444 5.064296 6.734902 4.600424 4.048559 6.034176 2.171385 3.756514 8.324549 3.445767 1.092023 6.252013 3.918507 2.186924 9.079879 9.161297 3.450360 10.482473 10.551917 11.161379 4.285487 6.584031 4.341744 0.000000 6.290553 4.640832 8.815442 5.866344 4.764855 7.202994 6.547579 5.138170 7.473308 3.427027 6.849073 9.995776 2.165998 3.922036 5.965436 1.095417 3.436917 11.227992 10.150287 2.179364 12.450125 11.495051 12.580457 7.868396 9.092804 2.504429 5.013870 0.000000 9.064293 4.621701 9.227264 4.840135 6.583197 8.674268 6.827980 5.941695 8.215198 3.429716 6.194883 10.639163 3.927493 2.167308 7.904969 3.436714 1.095444 11.495004 11.339431 2.180676 12.886120 12.748663 13.473633 6.794441 9.013451 5.019466 2.513929 4.346412 0.000000 7.529259 6.942752 2.622961 6.328280 6.846547 4.922270 4.782617 6.179463 3.992002 8.380147 4.977784 2.189206 9.215440 9.109667 6.203262 10.605186 10.513528 1.098426 3.454393 11.201534 2.172853 3.911483 3.440126 4.467964 2.247143 8.897710 8.690513 11.317578 11.164813 0.000000 3.802833 6.272383 2.764623 6.590134 4.629074 2.230124 4.287829 4.932478 2.870836 7.486037 5.537741 2.174311 7.645717 8.721122 3.372198 9.003451 9.924369 3.443437 1.090283 10.059335 3.928784 2.187682 3.455703 5.912662 3.762550 6.870720 8.833710 9.337438 10.873280 4.351197 0.000000 8.492090 5.357179 10.020232 6.152741 6.478443 8.868844 7.591363 6.358446 8.796476 3.919044 7.412023 11.345539 3.448087 3.445294 7.801177 2.181537 2.182452 12.417716 11.761924 1.095231 13.743661 13.158943 14.094294 8.253629 10.055778 4.354718 4.357490 2.515373 2.516237 12.296137 11.090132 0.000000 8.747549 9.230617 4.587830 8.749264 8.715812 6.453665 6.988957 8.299912 5.915398 10.664391 7.394326 3.444945 11.362606 11.496792 7.807031 12.771306 12.888894 2.168851 3.933846 13.484525 1.095322 3.436228 2.182388 6.952188 4.578897 10.905423 11.137842 13.388539 13.588179 2.491720 5.024051 14.578695 0.000000 5.863872 8.746607 4.670522 8.948253 7.116764 4.737427 6.666386 7.426777 5.228912 9.987423 7.788360 3.429529 10.142344 11.201781 5.825075 11.487861 12.424204 3.908625 2.163738 12.563733 3.434014 1.095576 2.177251 7.962579 5.484153 9.336537 11.259496 11.774604 13.360856 5.007050 2.507360 13.589327 4.345512 0.000000 8.097871 9.988071 5.357869 9.847560 8.841158 6.400192 7.741556 8.815586 6.397386 11.355860 8.542043 3.933650 11.770355 12.407695 7.676134 13.167252 13.733996 3.440261 3.453519 14.092593 2.182360 2.183221 1.094911 8.390263 5.804804 11.105937 12.255892 13.603170 14.567163 4.344427 4.360612 15.162563 2.519124 2.514525 0.000000 C17H12ClN5 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 0 309.6683999999998 AuxInfo=1/0/N:23,20,21,22,16,17,18,19,13,14,11,12,10,7,9,8,15,1,4,3,6,5,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.2,22.2/rA:35ClNNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s2;s4s7;s3;s10;s10;s1s5s6;s13;s14;s12;s12;s16s17;s18;s19;s21s22;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5607692 0.1108115 0.0925275 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71394 LenC2= 11237 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.24D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 241 242 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1387.19048419479 -1387.20912081255 -0.018636617763 -1387.47128879858 -0.262167986030 -1387.47481588819 -0.003527089602 -1387.51204786074 -0.037231972557 -1387.51592494568 -0.003877084935 -1387.51660806633 -0.000683120654 -1387.51666379602 -0.000055729689 -1387.51666985800 -0.000006061981 -1387.51667031985 -0.000000461851 -1387.51667034533 -0.000000025482 -1387.51667049764 -0.000000152303 -1387.51667087309 -0.000000375450 -1387.51667089061 -0.000000017524 -1387.51667089176 -0.000000001151 -1387.51667089196 -0.000000000196 -1387.51667089198 -0.000000000019 -1387.51667089207 -0.000000000089 -1387.51667089 18 1.381794013528e+03 -6.869388021229e+03 2.290073372995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628106. 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= 34453 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= 1.49D-14 1.00D-09 XBig12= 1.16D+03 2.38D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.95D+02 4.25D+00. 105 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.36D+00 1.79D-01. 105 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.27D-03 5.47D-03. 96 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.77D-07 6.28D-05. 26 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.99D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.39D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.84D-14 Solved reduced A of dimension 544 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.122 1.913 251.536 0.011 0.034 83.218 761.427 -3.858 566.015 0.013 0.110 125.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3145.800S 2017-11-30T22:43:11.000+01:00 -100.70579 -14.10331 -14.07204 -14.05311 -14.02892 -14.02471 -10.03186 -10.02616 -10.00272 -9.97091 -9.96287 -9.95891 -9.94716 -9.92406 -9.92052 -9.91563 -9.91398 -9.91283 -9.91161 -9.91110 -9.91023 -9.90956 -9.90848 -9.18484 -7.01082 -6.99727 -6.99591 -0.99451 -0.94725 -0.90926 -0.84341 -0.81456 -0.79298 -0.77907 -0.76635 -0.73619 -0.70036 -0.68893 -0.68197 -0.67891 -0.63487 -0.61254 -0.59230 -0.57375 -0.57135 -0.55064 -0.54039 -0.52103 -0.50778 -0.48985 -0.47408 -0.46427 -0.45080 -0.44673 -0.43507 -0.42166 -0.41044 -0.40668 -0.40455 -0.39896 -0.39332 -0.39097 -0.38499 -0.37802 -0.37474 -0.33895 -0.33180 -0.33005 -0.32600 -0.31570 -0.31103 -0.29324 -0.28711 -0.28043 -0.27384 -0.27061 -0.25993 -0.24518 -0.23793 -0.23182 -0.22825 -0.21230 -0.20420 -0.09762 -0.07378 -0.04974 -0.04526 -0.03545 -0.03117 -0.01880 -0.00647 0.02315 0.07575 0.07640 0.07721 0.09255 0.09539 0.10260 0.10540 0.12145 0.12379 0.12993 0.13292 0.13689 0.14177 0.15125 0.16021 0.16088 0.16570 0.16781 0.17917 0.18898 0.20808 0.21078 0.21807 0.21894 0.22355 0.22671 0.23607 0.24906 0.25050 0.25526 0.26098 0.26659 0.27247 0.27261 0.28348 0.28447 0.28522 0.30100 0.30124 0.30515 0.31044 0.32112 0.32507 0.32652 0.33003 0.33512 0.34608 0.35228 0.35491 0.36050 0.36368 0.36480 0.37218 0.37328 0.37813 0.38014 0.38566 0.39201 0.39335 0.39465 0.39749 0.40091 0.40695 0.42660 0.42960 0.43030 0.43107 0.44412 0.45315 0.45694 0.46947 0.47126 0.47361 0.48359 0.50736 0.51902 0.53046 0.55384 0.55554 0.56366 0.57284 0.57432 0.58269 0.59856 0.60326 0.61098 0.61573 0.61681 0.62603 0.63199 0.64367 0.64831 0.66170 0.66995 0.67645 0.70024 0.70213 0.72069 0.72077 0.72377 0.73639 0.78722 0.80371 0.82291 0.84143 0.85298 0.86379 0.89110 0.89502 0.90847 0.91585 0.92855 0.94630 0.96477 0.96752 0.97848 0.98828 0.99902 1.00345 1.02084 1.03069 1.07214 1.08575 1.10012 1.11586 1.13573 1.14331 1.15586 1.17531 1.19680 1.19857 1.23130 1.27454 1.31086 1.34584 1.37457 1.39546 1.42187 1.46410 1.47634 1.48449 1.52574 1.55415 5.87398 5.90051 5.90552 8.84648 22.26351 22.30203 22.35553 22.44095 22.53844 22.54683 22.54964 22.55496 22.56830 22.58456 22.62300 22.62954 22.66606 22.67809 22.70867 22.76152 22.76918 31.45289 31.47448 31.48835 31.52255 31.54247 217.75361 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 Cl N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005355 -0.268930 -0.441155 0.000254 0.031113 -0.026477 -0.028834 0.168506 0.239603 0.415209 -0.418358 0.459902 -0.351372 -0.399432 -0.355596 -0.227222 -0.203230 -0.455786 -0.327986 -0.243977 -0.197588 -0.218520 -0.251195 0.260330 0.318971 0.315149 0.285709 0.230316 0.229702 0.218268 0.324283 0.230799 0.229484 0.230876 0.232539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl N N N N N C C C C C C C C C C C C C C C C C -0.005355 -0.268930 -0.122184 0.000254 0.031113 -0.026477 -0.028834 0.168506 0.239603 0.415209 -0.158027 0.459902 -0.036223 -0.113723 -0.355596 0.003093 0.026471 -0.237518 -0.003704 -0.013178 0.031896 0.012356 -0.018657 0.00000 -6.66565480e-01 -1.50472600e+00 2.72703459e-04 4.46122257e+02 1.91302268e+00 2.51536356e+02 1.12485283e-02 3.37227576e-02 8.32184663e+01 -4.8061 -0.0012 0.0016 0.0029 3.3704 8.1469 27.0562 39.4264 43.3356 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 26.9358 39.4001 43.2621 63.6914 72.1848 107.8717 111.4572 163.1446 186.4038 210.5636 214.0474 245.2334 269.8598 292.9396 349.3082 358.5968 365.5150 403.6865 408.9222 410.6120 505.1241 513.9567 530.8788 557.0600 610.4164 614.2636 616.1737 618.5396 629.5345 659.3506 674.9448 682.9820 697.1461 701.9390 734.3127 769.2929 770.0106 773.5795 781.0805 817.8103 826.7192 844.1242 860.8855 899.7319 922.6431 943.3505 964.1906 976.0459 985.1889 987.9146 993.4769 1006.8821 1008.4376 1019.8903 1026.3705 1040.6270 1058.9457 1088.9346 1097.7525 1133.2834 1172.8797 1173.6131 1190.9630 1191.7905 1220.0152 1238.0460 1265.5561 1308.2280 1321.7409 1329.2691 1363.2071 1374.0536 1386.5043 1393.7352 1407.7256 1427.5021 1441.4042 1453.8787 1485.9979 1490.7269 1514.0777 1530.7174 1578.8538 1598.4413 1609.3701 1613.0311 1616.1528 3107.5903 3132.4400 3135.7753 3144.7441 3147.8965 3163.0434 3168.1466 3180.1623 3188.6010 3197.1072 3208.2344 3534.8898 6.2138 3.7700 4.3637 6.1451 6.3449 9.3673 7.4607 6.1419 6.6238 8.3522 6.2611 4.3454 5.5410 6.1547 8.6633 6.8283 12.8139 8.0309 2.9335 2.9623 2.7167 3.3346 7.4567 8.0846 6.8029 1.8907 6.5769 7.0357 3.4719 8.9190 4.4843 8.0139 2.0132 2.0892 8.9277 1.7169 9.2447 1.6917 3.3227 5.9577 1.6645 1.2780 1.2450 9.0644 1.4128 1.4031 6.9864 1.3487 6.1857 6.2249 1.3498 1.3044 1.3072 3.3703 2.2759 3.1491 3.3680 1.6383 1.6400 3.8911 1.0553 1.0558 1.1133 1.1458 2.1700 2.6357 3.9106 7.1788 1.4817 1.3865 10.7482 3.9257 8.9498 6.9671 5.1941 3.0416 2.7600 2.5290 2.3002 2.6802 3.3889 7.0999 5.6586 6.9207 4.2650 5.9170 4.4694 1.0890 1.0855 1.0868 1.0909 1.0933 1.0968 1.0999 1.0964 1.0956 1.0954 1.0972 1.0756 0.0027 0.0034 0.0048 0.0147 0.0195 0.0642 0.0546 0.0963 0.1356 0.2182 0.1690 0.1540 0.2377 0.3112 0.6228 0.5173 1.0087 0.7711 0.2890 0.2943 0.4084 0.5190 1.2382 1.4781 1.4935 0.4203 1.4712 1.5860 0.8107 2.2845 1.2036 2.2025 0.5765 0.6065 2.8363 0.5986 3.2295 0.5965 1.1944 2.3477 0.6703 0.5365 0.5436 4.3233 0.7086 0.7357 3.8267 0.7570 3.5374 3.5795 0.7850 0.7791 0.7833 2.0655 1.4126 2.0092 2.2252 1.1446 1.1644 2.9444 0.8554 0.8568 0.9304 0.9588 1.9030 2.3802 3.6903 7.2388 1.5251 1.4435 11.7682 4.3669 10.1370 7.9737 6.0645 3.6518 3.3785 3.1496 2.9926 3.5092 4.5773 9.8015 8.3109 10.4181 6.5085 9.0706 6.8781 6.1959 6.2756 6.2962 6.3563 6.3831 6.4654 6.5043 6.5329 6.5633 6.5971 6.6539 7.9187 0.1534 0.0461 0.0099 0.1837 0.5217 1.6564 0.4262 0.3553 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