Gaussian 09 GINC-KIMIK2034 CBGUSER 000218493 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20680.inp" -scrdir="/scratch/" chk=000218493.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 000218493 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 4 5 25 8 10 26 19 20 8 11 21 7 12 22 7 8 9 23 24 10 13 14 15 16 27 28 29 17 30 18 31 19 32 20 33 18 34 35 36 37 1.5004 1.5002 1.0273 1.4085 1.4052 1.0007 1.3583 1.3589 1.503 1.5186 1.1293 1.5553 1.5304 1.1221 1.4823 1.3908 1.4389 1.1078 1.1094 1.4393 1.4076 1.4104 1.4008 1.4017 1.0993 1.0952 1.0954 1.3837 1.0874 1.3828 1.0844 1.4044 1.088 1.4033 1.0892 1.4207 1.088 1.0895 1.0966 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 5 8 8 10 19 1 1 1 8 8 11 1 1 1 7 7 12 7 7 8 5 5 5 6 6 23 2 2 4 6 6 10 2 2 9 4 4 15 5 5 5 27 27 28 9 9 17 10 10 18 11 11 19 11 11 20 13 13 18 14 14 17 3 3 15 3 3 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 5 25 25 10 26 26 20 8 11 21 11 21 21 7 12 22 12 22 22 8 9 9 6 23 24 23 24 24 4 6 6 10 13 13 9 14 14 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 18 34 34 17 35 35 15 36 36 16 37 37 112.7928 109.8627 110.0106 107.8247 125.6104 126.5068 117.8426 111.2124 108.4718 106.3357 112.9322 107.9645 109.7124 113.2495 108.143 106.894 110.7013 108.3731 109.3627 122.8545 129.6057 107.5385 110.126 109.7015 110.8118 110.8607 109.7657 105.4909 125.923 109.8081 124.2133 106.7626 134.2074 119.03 108.0617 130.0507 121.8872 119.8713 121.1862 118.9388 110.7498 111.1077 112.5996 107.5538 106.96 107.6316 118.8217 119.7287 121.4496 117.1888 120.9563 121.8549 118.7345 120.9127 120.3434 118.7827 120.7301 120.4872 121.4031 120.1314 118.4655 121.6691 119.8653 118.4656 122.8662 115.9939 121.1399 122.8332 115.9799 121.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 25 25 25 4 4 4 25 25 25 10 10 26 26 8 8 26 26 20 20 19 19 1 1 11 11 21 21 1 1 8 8 21 21 1 1 1 12 12 12 22 22 22 1 1 1 7 7 7 22 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 10 10 2 2 9 9 4 4 16 16 4 4 15 15 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 19 19 20 20 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 8 11 21 8 11 21 7 12 22 7 12 22 4 6 4 6 9 14 9 14 15 36 16 37 2 6 2 6 2 6 15 16 15 16 15 16 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 5 23 24 5 23 24 2 4 2 4 10 13 10 13 2 14 2 14 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 18 34 18 34 17 35 17 35 3 36 3 36 3 37 3 37 14 35 14 35 -42.5095 -167.2817 74.782 80.6151 -44.1571 -162.0933 60.0125 -176.9186 -59.2635 -63.0298 60.0391 177.6942 -178.0637 -0.6927 4.5663 -178.0626 0.5633 -179.6512 177.9031 -2.3114 -0.3764 179.5338 0.3364 -179.6338 -168.1998 14.7915 -45.9753 137.016 75.504 -101.5047 -95.5031 83.7856 140.7485 -39.9628 20.2624 -160.4489 -44.5443 -166.8245 77.097 -166.1893 71.5304 -44.548 73.8781 -48.4021 -164.4806 53.4975 172.9675 -66.2108 178.1006 -62.4295 58.3922 -62.5614 56.9086 177.7303 16.5978 138.1909 -105.6635 -163.855 -42.262 73.8837 -179.8264 -2.4008 0.5395 177.9651 -179.7834 0.2937 -0.1823 179.8948 -0.2376 179.9558 179.6992 -0.1074 -179.9938 0.0089 0.0907 -179.9066 -179.7032 0.2483 0.0566 -179.9919 179.648 0.7603 0.3433 -178.5444 -179.6756 0.3696 -0.3804 179.6648 -0.0291 179.9909 179.9681 -0.0119 0.0079 179.9964 -179.9431 0.0454 0.0394 -179.8663 178.9336 -0.9721 0.0391 -179.9923 179.9941 -0.0373 -0.022 179.9893 179.9583 -0.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10713 LenP2D= 34850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00275 0.00553 0.00621 0.01128 0.01226 0.01450 0.01576 0.01728 0.01753 0.01942 0.01996 0.02028 0.02035 0.02052 0.02060 0.02075 0.02085 0.02097 0.02125 0.02153 0.02184 0.02197 0.02330 0.02566 0.03075 0.03447 0.03941 0.04635 0.04985 0.05515 0.05590 0.05754 0.06010 0.06406 0.07087 0.08959 0.09072 0.10038 0.14798 0.15077 0.15869 0.15961 0.15977 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16012 0.16057 0.16384 0.18514 0.20130 0.21994 0.22021 0.22685 0.22786 0.23292 0.23629 0.23871 0.24349 0.24563 0.24980 0.26680 0.29137 0.29807 0.30717 0.30785 0.31323 0.31711 0.31990 0.32691 0.32851 0.33791 0.34054 0.34068 0.34119 0.34248 0.34420 0.34882 0.34932 0.35042 0.35078 0.35123 0.35187 0.35520 0.37434 0.41176 0.41196 0.41539 0.42246 0.42850 0.42953 0.43391 0.43867 0.44871 0.45071 0.45485 0.47181 0.47648 0.48433 0.51387 0.52296 RFO step: Lambda=-1.29487235D-07. 1 2 0.00087417 0.00000059 0.00000050 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 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.83187 2.82287 1.95133 2.65956 2.64946 1.92392 2.58567 2.58222 2.86634 2.89228 2.10244 2.95385 2.90523 2.09628 2.85342 2.63542 2.74154 2.09498 2.09990 2.72654 2.68315 2.66706 2.67639 2.67720 2.08472 2.08856 2.09318 2.66257 2.07121 2.66600 2.07095 2.66862 2.06983 2.67308 2.06973 2.69545 2.07062 2.07072 2.07086 2.07138 1.99635 1.92441 1.93478 1.90329 2.18473 2.19379 2.03638 1.92679 1.89631 1.86034 2.00389 1.89534 1.87523 1.97010 1.90235 1.85186 1.95341 1.87850 1.90381 2.13442 2.27821 1.86999 1.91459 1.90913 1.90808 1.93332 1.94262 1.85503 2.19297 1.90938 2.17841 1.87022 2.33709 2.07585 1.87172 2.27695 2.13452 2.09284 2.13703 2.05216 1.93019 1.93422 1.93433 1.89824 1.88615 1.87909 2.07691 2.10418 2.10209 2.05062 2.12397 2.10859 2.08369 2.09962 2.09982 2.07988 2.10571 2.09759 2.11328 2.09043 2.07948 2.11518 2.08471 2.08329 2.15584 2.01874 2.10861 2.15840 2.01874 2.10605 -0.72716 -2.93905 1.32812 1.46722 -0.74467 -2.76068 1.05870 -3.04251 -0.99458 -1.13023 1.05174 3.09966 -3.08763 -0.01812 0.10755 -3.10613 0.01169 -3.13064 3.09935 -0.04299 -0.00353 3.13783 0.00592 -3.13609 -3.00370 0.22073 -0.85315 2.37128 1.24586 -1.81290 -1.41002 1.67867 2.70640 -0.48809 0.59632 -2.59817 -0.78488 -2.90873 1.34982 -2.93883 1.22050 -0.80414 1.25269 -0.87117 -2.89580 1.01914 3.12568 -1.07229 -3.07235 -0.96581 1.11941 -0.99558 1.11096 -3.08701 0.29273 2.40203 -1.82127 -2.80766 -0.69836 1.36153 -3.09196 -0.02171 0.01686 3.08711 3.09566 -0.03871 -0.00949 3.13933 -0.00134 3.14092 3.13430 -0.00662 3.13793 -0.00590 0.00423 -3.13960 -3.13620 0.00286 0.00455 -3.13957 3.09778 -0.03286 0.00655 -3.12409 -3.09422 0.04588 -0.00436 3.13574 -0.00013 3.14090 -3.13949 0.00154 -0.00027 3.13971 -3.13935 0.00062 -0.00270 3.13914 3.12794 -0.01341 -0.00200 3.14003 3.14108 -0.00007 -0.00194 3.14127 3.14021 0.00024 0.00001 0.00007 0.00004 -0.00003 -0.00004 0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 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-0.00041 -0.00049 -0.00015 -0.00058 -0.00024 0.00073 0.00026 0.00045 -0.00002 -0.00038 -0.00029 -0.00001 0.00007 -0.00057 -0.00036 0.00001 0.00022 -0.00011 -0.00021 0.00001 -0.00009 0.00023 0.00020 0.00010 0.00007 0.00004 0.00011 -0.00005 0.00002 0.00001 0.00005 -0.00019 -0.00015 -0.00027 -0.00008 -0.00017 0.00002 0.00002 -0.00019 0.00006 -0.00016 -0.00004 -0.00008 -0.00011 -0.00015 0.00017 0.00034 0.00014 -0.00003 -0.00009 0.00004 0.00011 -0.00008 0.00001 -0.00003 -0.00007 -0.00011 -0.00005 -0.00001 0.00008 0.00009 -0.00002 -0.00004 0.00002 -0.00006 0.00009 0.00003 0.00006 0.00004 -0.00003 0.00002 0.00001 -0.00008 0.00001 -0.00008 0.00003 -0.00011 0.00003 0.00005 0.00000 0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00033 -0.00027 -0.00027 0.00000 -0.00001 0.00008 -0.00003 0.00005 -0.00005 -0.00012 -0.00001 0.00008 0.00004 -0.00030 -0.00020 0.00001 0.00021 0.00021 0.00008 -0.00019 0.00023 -0.00003 -0.00013 0.00031 -0.00030 0.00010 -0.00007 0.00009 -0.00006 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00005 -0.00009 0.00003 0.00013 -0.00007 -0.00006 -0.00036 -0.00006 0.00006 0.00012 0.00025 0.00000 -0.00007 0.00000 0.00007 -0.00003 -0.00007 0.00010 0.00003 -0.00012 0.00009 0.00002 0.00002 -0.00004 0.00005 0.00009 -0.00014 -0.00001 0.00013 -0.00012 0.00002 0.00001 -0.00003 0.00001 0.00012 -0.00013 -0.00011 -0.00009 -0.00006 -0.00096 -0.00094 -0.00091 0.00072 0.00062 0.00062 0.00157 0.00147 0.00147 0.00113 0.00059 -0.00016 -0.00070 -0.00096 -0.00023 0.00033 0.00107 0.00025 0.00004 -0.00002 -0.00012 -0.00039 0.00023 -0.00043 0.00019 -0.00032 0.00030 0.00051 0.00049 0.00050 0.00047 0.00037 0.00035 -0.00137 -0.00161 -0.00173 -0.00104 -0.00128 -0.00139 -0.00139 -0.00163 -0.00175 -0.00113 -0.00125 -0.00125 -0.00152 -0.00164 -0.00164 -0.00108 -0.00120 -0.00120 0.00141 0.00178 0.00192 0.00095 0.00132 0.00146 -0.00034 -0.00088 0.00003 -0.00051 -0.00021 0.00019 -0.00062 -0.00021 0.00097 0.00031 0.00063 -0.00003 -0.00049 -0.00036 -0.00004 0.00008 -0.00077 -0.00051 0.00006 0.00032 0.00004 -0.00005 0.00006 -0.00002 0.00017 0.00021 0.00015 0.00019 0.00008 0.00012 -0.00004 0.00000 -0.00003 0.00006 -0.00029 -0.00020 -0.00028 -0.00006 -0.00019 0.00002 -0.00018 -0.00007 -0.00022 -0.00011 -0.00004 -0.00013 -0.00008 -0.00017 2.83204 2.82321 1.95147 2.65953 2.64937 1.92396 2.58577 2.58214 2.86635 2.89224 2.10236 2.95374 2.90518 2.09626 2.85350 2.63550 2.74152 2.09494 2.09992 2.72648 2.68323 2.66708 2.67646 2.67724 2.08469 2.08858 2.09319 2.66249 2.07121 2.66592 2.07097 2.66851 2.06985 2.67313 2.06973 2.69555 2.07063 2.07071 2.07085 2.07138 1.99602 1.92414 1.93451 1.90329 2.18472 2.19388 2.03635 1.92683 1.89626 1.86022 2.00388 1.89542 1.87527 1.96980 1.90215 1.85187 1.95361 1.87871 1.90389 2.13424 2.27844 1.86995 1.91446 1.90944 1.90778 1.93342 1.94255 1.85513 2.19291 1.90938 2.17844 1.87022 2.33707 2.07587 1.87177 2.27686 2.13456 2.09297 2.13696 2.05210 1.92983 1.93417 1.93439 1.89837 1.88641 1.87910 2.07683 2.10418 2.10217 2.05059 2.12390 2.10869 2.08372 2.09950 2.09992 2.07991 2.10573 2.09755 2.11333 2.09052 2.07934 2.11517 2.08483 2.08318 2.15586 2.01875 2.10857 2.15841 2.01885 2.10592 -0.72727 -2.93914 1.32806 1.46626 -0.74561 -2.76159 1.05942 -3.04189 -0.99396 -1.12867 1.05321 3.10114 -3.08650 -0.01753 0.10738 -3.10683 0.01073 -3.13087 3.09969 -0.04192 -0.00328 3.13787 0.00590 -3.13622 -3.00409 0.22096 -0.85357 2.37148 1.24554 -1.81259 -1.40951 1.67916 2.70690 -0.48762 0.59670 -2.59783 -0.78625 -2.91034 1.34809 -2.93987 1.21922 -0.80553 1.25129 -0.87280 -2.89755 1.01801 3.12442 -1.07354 -3.07387 -0.96746 1.11777 -0.99666 1.10975 -3.08821 0.29415 2.40381 -1.81935 -2.80671 -0.69704 1.36299 -3.09230 -0.02259 0.01690 3.08661 3.09545 -0.03851 -0.01010 3.13912 -0.00037 3.14123 3.13494 -0.00665 3.13744 -0.00626 0.00418 -3.13952 -3.13697 0.00235 0.00462 -3.13925 3.09781 -0.03291 0.00662 -3.12411 -3.09405 0.04609 -0.00421 3.13593 -0.00005 3.14102 -3.13954 0.00154 -0.00029 3.13977 -3.13963 0.00043 -0.00298 3.13908 3.12774 -0.01339 -0.00219 3.13996 3.14086 -0.00019 -0.00198 3.14114 3.14012 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.005268 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.160157e-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 R39 R40 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 4 5 25 8 10 26 19 20 8 11 21 7 12 22 7 8 9 23 24 10 13 14 15 16 27 28 29 17 30 18 31 19 32 20 33 18 34 35 36 37 1.4986 1.4938 1.0326 1.4074 1.402 1.0181 1.3683 1.3665 1.5168 1.5305 1.1126 1.5631 1.5374 1.1093 1.51 1.3946 1.4508 1.1086 1.1112 1.4428 1.4199 1.4113 1.4163 1.4167 1.1032 1.1052 1.1077 1.409 1.096 1.4108 1.0959 1.4122 1.0953 1.4145 1.0953 1.4264 1.0957 1.0958 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 5 8 8 10 19 1 1 1 8 8 11 1 1 1 7 7 12 7 7 8 5 5 5 6 6 23 2 2 4 6 6 10 2 2 9 4 4 15 5 5 5 27 27 28 9 9 17 10 10 18 11 11 19 11 11 20 13 13 18 14 14 17 3 3 15 3 3 16 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 5 25 25 10 26 26 20 8 11 21 11 21 21 7 12 22 12 22 22 8 9 9 6 23 24 23 24 24 4 6 6 10 13 13 9 14 14 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 18 34 34 17 35 35 15 36 36 16 37 37 114.3825 110.2604 110.8548 109.0506 125.1761 125.695 116.6759 110.3967 108.6507 106.5894 114.8143 108.595 107.4425 112.8786 108.9966 106.1036 111.922 107.6302 109.0803 122.2935 130.5316 107.1423 109.698 109.3852 109.3248 110.7712 111.3039 106.2857 125.6477 109.3996 124.8137 107.1559 133.9056 118.9373 107.2414 130.4594 122.2992 119.9109 122.443 117.58 110.5917 110.8227 110.8292 108.7614 108.0686 107.6642 118.998 120.5608 120.441 117.4919 121.6946 120.8134 119.3866 120.2993 120.3111 119.1686 120.6485 120.1828 121.0817 119.7727 119.1456 121.191 119.445 119.3639 123.5203 115.6655 120.8143 123.6672 115.6652 120.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 25 25 25 4 4 4 25 25 25 10 10 26 26 8 8 26 26 20 20 19 19 1 1 11 11 21 21 1 1 8 8 21 21 1 1 1 12 12 12 22 22 22 1 1 1 7 7 7 22 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 10 10 2 2 9 9 4 4 16 16 4 4 15 15 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 19 19 20 20 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 8 11 21 8 11 21 7 12 22 7 12 22 4 6 4 6 9 14 9 14 15 36 16 37 2 6 2 6 2 6 15 16 15 16 15 16 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 5 23 24 5 23 24 2 4 2 4 10 13 10 13 2 14 2 14 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 18 34 18 34 17 35 17 35 3 36 3 36 3 37 3 37 14 35 14 -41.6633 -168.3951 76.0958 84.0653 -42.6665 -158.1756 60.6593 -174.3228 -56.9854 -64.7577 60.2602 177.5977 -176.9082 -1.0382 6.1621 -177.9679 0.6699 -179.3727 177.5797 -2.4629 -0.2024 179.7844 0.3389 -179.685 -172.0991 12.647 -48.8816 135.8645 71.3825 -103.8713 -80.7882 96.1807 155.0654 -27.9657 34.1668 -148.8643 -44.9701 -166.6579 77.3389 -168.3828 69.9294 -46.0738 71.7737 -49.9141 -165.9174 58.3925 179.0881 -61.4376 -176.0326 -55.337 64.1373 -57.0423 63.6533 -176.8724 16.7725 137.626 -104.3509 -160.8668 -40.0132 78.0098 -177.1563 -1.244 0.9662 176.8785 177.3683 -2.2178 -0.5435 179.8705 -0.0768 179.9616 179.5824 -0.3793 179.7901 -0.3379 0.2421 -179.8859 -179.691 0.1638 0.2608 -179.8843 177.4895 -1.8829 0.3753 -178.9971 -177.2856 2.6286 -0.2497 179.6644 -0.0076 179.9605 -179.8797 0.0883 -0.0152 179.8919 -179.8713 0.0358 -0.1546 179.8592 179.2177 -0.7684 -0.1148 179.9103 179.9707 -0.0043 -0.1111 179.9817 179.9207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.824912 0.000000 5.013245 5.215983 0.000000 1.500386 2.593545 4.334920 0.000000 1.500239 4.200714 6.467999 2.499180 0.000000 2.857492 2.290382 6.317050 2.558134 2.490573 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.15949 0.83076 0.84396 0.79577 1.08154 0.92880 0.99914 0.35009 0.15800 0.14357 1.15910 0.83111 0.82058 0.75211 0.99191 0.99333 1.14492 0.17804 0.17025 0.43138 1.15977 0.83035 0.89295 0.72929 1.04444 0.94560 0.93374 0.18205 0.27417 -0.00017 1.17429 0.81392 0.72023 0.69893 0.88127 0.81882 0.92054 0.06448 0.04638 0.20987 1.17439 0.81414 0.73033 0.55595 0.80761 0.84719 0.91884 0.04041 0.00879 0.20485 1.17422 0.81385 0.73989 0.39779 0.89299 0.90778 0.84143 -0.06243 -0.05167 0.18883 1.17422 0.81412 0.72069 0.64754 0.89772 0.88634 0.91067 0.17621 0.11894 0.18144 1.17431 0.81383 0.74702 0.38200 0.93082 0.80660 0.84872 -0.05170 0.01884 0.19440 1.17427 0.81380 0.74894 0.44337 0.92562 0.89112 0.82467 -0.04310 -0.13288 0.18757 1.17432 0.81391 0.75837 0.31279 0.81335 0.95135 0.82895 0.02362 -0.04321 0.18038 1.17439 0.81388 0.75884 0.37362 0.88859 0.81243 0.89170 -0.10259 0.06492 -0.15367 1.17421 0.81427 0.72583 0.69310 0.92967 0.88111 0.91530 0.23724 0.16719 0.21265 1.17432 0.81401 0.74980 0.53622 0.91026 0.93846 0.79099 0.08309 0.18712 0.24061 1.17430 0.81411 0.74662 0.51840 0.91488 0.92341 0.81281 0.05644 0.16914 0.24538 1.17435 0.81398 0.75325 0.55795 0.89246 0.82672 0.91410 0.02736 0.17898 0.22547 1.17433 0.81396 0.75127 0.54421 0.91838 0.82153 0.90008 0.15191 0.14369 0.11165 1.17436 0.81413 0.75174 0.51425 0.92836 0.90435 0.79405 0.16555 -0.02802 0.23912 1.17437 0.81415 0.75370 0.51829 0.91422 0.92032 0.78786 0.04582 0.07486 0.21639 1.17442 0.81415 0.76723 0.50034 0.92483 0.80559 0.85707 0.18656 0.19570 0.12463 1.17441 0.81415 0.76667 0.50657 0.85340 0.82599 0.90928 0.13971 0.20827 0.15879 0.50619 0.26513 0.51229 0.25988 0.51163 0.26889 0.51202 0.27372 0.50706 0.23465 0.49938 0.19450 0.51093 0.24212 0.51409 0.26857 0.51475 0.27609 0.52015 0.24176 0.52029 0.24122 0.51624 0.23847 0.51425 0.22404 0.52002 0.25639 0.51915 0.25635 0.51621 0.24192 0.51608 0.24132 -1.2272 0.8912 -0.8074 1.7182 -131.3356 -112.6589 -113.9727 3.3751 -7.3315 4.6696 -12.0132 6.6635 5.3497 3.3751 -7.3315 4.6696 -86.7531 -19.1339 -3.1837 -46.7878 23.4435 -24.7305 25.3135 -5.5365 -5.7722 7.3250 -5566.8997 -2492.2064 -433.0299 189.9514 -233.1823 49.2848 64.6407 71.2610 23.3088 -1413.4290 -985.8347 -491.7319 78.3645 25.3970 -33.6894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.826059 0.000000 5.041829 5.417132 0.000000 1.498562 2.601850 4.393771 0.000000 1.493800 4.203155 6.504856 2.515033 0.000000 2.860804 2.286807 6.427400 2.580880 2.512852 0.000000 2.547615 3.728057 7.025310 3.067548 1.563113 1.509967 0.000000 2.476037 1.407377 5.243679 1.516803 2.823531 1.394602 2.544600 0.000000 4.285126 2.290546 7.220778 3.761194 3.914834 1.450762 2.689221 2.289608 0.000000 4.720384 1.402034 6.658841 3.754290 4.731063 2.328373 3.813763 2.287907 1.442823 0.000000 2.460725 3.166194 2.864270 1.530526 3.821511 3.775982 4.355746 2.567446 4.773629 4.466903 0.000000 2.467811 5.704309 7.330611 3.840829 1.537383 3.876669 2.569286 4.310727 5.218939 6.175445 4.919836 0.000000 5.479707 3.625422 8.551100 5.132405 4.858700 2.641525 3.419204 3.694763 1.419861 2.465804 6.164194 5.961260 0.000000 6.124695 2.554536 7.549252 5.093688 6.119556 3.679979 5.117110 3.673253 2.499963 1.411345 5.653038 7.548561 2.884402 0.000000 3.215848 4.375763 2.449590 2.551508 4.642610 5.057873 5.488666 3.837166 6.103771 5.740747 1.416285 5.541195 7.507838 6.875639 0.000000 3.388608 3.260515 2.451768 2.583799 4.651954 4.074448 4.814199 2.997532 4.813860 4.390365 1.416713 5.710331 6.118491 5.413686 2.422989 0.000000 6.709395 4.181644 9.251944 6.161658 6.197837 3.853964 4.803061 4.656172 2.437385 2.801182 7.056414 7.355797 1.408971 2.471672 8.395560 6.875363 0.000000 6.979478 3.769518 8.809772 6.145449 6.727224 4.253835 5.498435 4.647308 2.833740 2.412570 6.841058 8.044198 2.468765 1.410786 8.123040 6.575901 1.426369 0.000000 4.452546 5.330537 1.368275 3.845344 5.927061 6.217504 6.699570 4.982831 7.166875 6.679918 2.441910 6.724522 8.557336 7.692434 1.412171 2.765283 9.359306 8.979951 0.000000 4.573744 4.499846 1.366453 3.866477 5.934339 5.480969 6.181860 4.396079 6.152501 5.612394 2.441597 6.858851 7.420460 6.476155 2.761930 1.414533 8.082300 7.669654 2.327689 0.000000 2.106065 2.982553 4.846001 1.112561 2.865272 3.181008 3.634705 2.148190 4.267015 4.159201 2.145025 4.168858 5.618125 5.425993 2.661504 3.407926 6.593788 6.513636 4.048106 4.554941 0.000000 2.093144 4.261558 6.923299 2.696430 1.109302 2.827926 2.173526 3.012882 4.098856 4.807270 4.141805 2.170041 5.043223 6.148053 4.818014 5.163923 6.313509 6.780456 6.193798 6.456706 2.604499 0.000000 3.478215 4.383163 8.094985 3.981941 2.196066 2.167104 1.108616 3.358975 2.939184 4.220814 5.366601 2.894708 3.286307 5.393152 6.454698 5.877689 4.668628 5.553054 7.716591 7.260960 4.352580 2.434545 0.000000 2.944354 4.317063 7.114071 3.655890 2.197207 2.175779 1.111217 3.183650 3.157986 4.327619 4.692583 2.707904 3.692346 5.567716 5.863232 4.907991 5.063801 5.850085 6.942055 6.189406 4.419292 3.083221 1.776163 0.000000 1.032598 4.178019 4.750152 2.093716 2.096653 3.181286 2.813612 2.891708 4.546385 5.013820 2.545048 2.689030 5.681071 6.390045 3.367564 3.104487 6.908768 7.208099 4.376831 4.184848 2.952686 2.971030 3.845298 2.811830 0.000000 4.314125 1.018094 4.933676 2.907644 4.926808 3.263162 4.648336 2.160584 3.276214 2.160535 3.057142 6.420518 4.556168 2.922636 4.083542 3.088340 4.942451 4.287451 4.882134 4.122366 3.143067 4.933440 5.345949 5.222539 4.655942 0.000000 2.710812 6.267232 7.311081 4.095252 2.184849 4.687402 3.528732 4.875345 6.080640 6.905350 5.048282 1.103185 6.921862 8.299566 5.388811 6.002659 8.296895 8.899817 6.548214 7.042080 4.232339 2.494500 3.862301 3.759886 3.026519 6.870211 0.000000 3.437950 6.256942 8.390231 4.683946 2.189306 4.233153 2.790224 4.920765 5.419808 6.530902 5.890570 1.105216 5.935021 7.841277 6.565271 6.659874 7.332792 8.170334 7.787362 7.864156 4.932168 2.542099 2.679928 2.942431 3.710277 7.056905 1.795219 0.000000 2.740953 5.999787 7.177040 4.177213 2.191234 4.158545 2.861672 4.617412 5.467480 6.445088 5.021312 1.107662 6.164802 7.805026 5.694905 5.588220 7.557333 8.272777 6.730130 6.642925 4.732899 3.098407 3.348729 2.556691 2.523753 6.713226 1.789393 1.786437 0.000000 5.628406 4.481373 9.152870 5.565454 4.777722 2.984938 3.259697 4.261064 2.190851 3.467782 6.692435 5.646767 1.096036 3.980389 8.021898 6.708452 2.179753 3.462286 9.116439 8.033900 6.071361 5.021698 2.877760 3.387279 5.789495 5.461908 6.668383 5.452717 5.813359 0.000000 6.693107 2.900025 7.438551 5.498043 6.865687 4.520675 6.008378 4.224205 3.498319 2.195023 5.840131 8.340827 3.980283 1.095899 6.948584 5.537103 3.467035 2.185235 7.635990 6.434808 5.750681 6.850052 6.358691 6.481383 6.966344 2.881606 9.016955 8.711811 8.606334 5.076247 0.000000 3.252111 4.829162 3.428400 2.758767 4.547364 5.336454 5.618604 4.179585 6.464216 6.185841 2.184225 5.360389 7.859478 7.362003 1.095306 3.425706 8.803303 8.587831 2.180643 3.856534 2.472925 4.523262 6.481994 6.119813 3.644888 4.594261 5.032436 6.345128 5.680308 8.318121 7.469302 0.000000 3.563096 2.832847 3.428743 2.818307 4.574591 3.521855 4.379438 2.681841 4.066212 3.701245 2.188297 5.681499 5.274796 4.681305 3.427877 1.095255 5.986292 5.736210 3.859762 2.181357 3.778488 5.171483 5.416561 4.367925 3.210172 2.874976 6.165432 6.530886 5.499211 5.875629 4.908720 4.351363 0.000000 7.640914 5.276397 10.298923 7.190234 7.013410 4.788909 5.556545 5.698288 3.433067 3.896672 8.113943 8.058627 2.172334 3.452801 9.462826 7.909690 1.095725 2.181172 10.429091 9.103698 7.622690 7.134556 5.276195 5.730848 7.813901 6.033545 9.040015 7.920114 8.234572 2.508381 4.357615 9.861414 6.987766 0.000000 8.052042 4.700370 9.594748 7.164575 7.819793 5.347901 6.588223 5.684461 3.929310 3.410623 7.782976 9.136802 3.451783 2.170470 9.035314 7.449310 2.183595 1.095776 9.826322 8.454357 7.499685 7.847787 6.607254 6.917762 8.272502 5.080159 9.992457 9.243497 9.360343 4.354514 2.510858 9.521429 6.609226 2.497341 0.000000 5.251994 6.311989 2.090912 4.735077 6.709062 7.201108 7.615499 5.960218 8.184101 7.685018 3.442728 7.401699 9.585427 8.682001 2.186453 3.860678 10.393291 9.992651 1.095850 3.303369 4.770367 6.899038 8.604100 7.887011 5.226917 5.817603 7.084087 8.469304 7.441441 10.134935 8.578781 2.526358 4.954683 11.468971 10.826117 0.000000 5.434776 5.020516 2.089525 4.765578 6.719811 6.033661 6.784608 5.065342 6.538885 5.961412 3.442281 7.618422 7.701525 6.670130 3.857610 2.187256 8.251811 7.794186 3.303960 1.096124 5.529215 7.317808 7.860394 6.668955 4.936069 4.646143 7.886713 8.594532 7.298416 8.332293 6.580792 4.951777 2.524275 9.226407 8.500089 4.172813 0.000000 0.5162733 0.2334176 0.1716401 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= 227 228 228 229 229 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10669 LenP2D= 34610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 228 228 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.856660314899 -820.963344610722 -0.106684295823 -821.083570119917 -0.120225509195 -820.593130661898 0.490439458019 -821.097670437481 -0.504539775583 -821.152386143000 -0.054715705519 -821.152814381778 -0.000428238777 -821.152854654903 -0.000040273126 -821.152866862809 -0.000012207905 -821.152900484903 -0.000033622095 -821.152900474879 0.000000010024 -821.152900970732 -0.000000495852 -821.152901228433 -0.000000257701 -821.152901263143 -0.000000034711 -821.152901264087 -0.000000000944 -821.152901264295 -0.000000000208 -821.152901264285 0.000000000010 -821.152901264280 0.000000000005 -821.152901264 18 8.175389988979e+02 -4.822963354221e+03 1.726807365933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82832132e-01 3.50616783e-01 -3.17637699e-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 36 37 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 1 1 1 1 1 -0.008455892 -0.000323079 -0.008067235 -0.013919356 0.018383440 0.006929896 0.008770393 -0.007543156 0.004017225 0.003581138 0.004560883 -0.009681762 0.002635413 0.003808585 -0.000387291 -0.000161134 -0.009619599 -0.002700194 -0.002269386 0.009119293 0.001184396 -0.004065589 -0.000856501 0.001106788 0.009204988 -0.007362509 -0.003577939 0.002222198 -0.004250682 -0.002281872 -0.007641503 0.006237497 -0.011311096 0.004348821 0.004388491 -0.007175399 0.006002457 0.012796434 0.001159351 0.019298391 0.002376370 -0.004937198 0.006517757 -0.000663006 -0.002475634 -0.002262293 -0.001943990 0.007050906 -0.012353493 -0.010189272 0.001153353 -0.018756100 -0.000993519 0.005248969 0.005389486 -0.001065878 -0.002524411 0.001613086 -0.002220667 0.004860057 0.002716284 -0.002100037 0.009977817 0.002054475 -0.001665635 0.007858855 0.000016110 0.001186012 -0.001004283 0.002400365 0.002937788 0.001126386 0.001971282 -0.000181752 0.005118042 0.008622793 -0.012157600 -0.004447185 0.002679153 0.000285874 -0.002504685 -0.005843834 0.003639123 -0.000500646 -0.000198624 -0.002864740 0.007649260 -0.003166503 0.004871748 0.002035784 0.001310203 -0.007495518 -0.002067527 -0.000395297 0.001957321 -0.004345655 -0.003974916 -0.000290924 0.002071670 -0.005064000 0.000932756 0.001617282 -0.002562652 -0.003642909 -0.000125337 -0.000304461 -0.000157179 0.000284127 0.000040241 0.000106536 -0.000334813 0.019298391 0.005947116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.158493338713 -821.158512701389 -0.000019362676 -821.158512498188 0.000000203201 -821.158512825853 -0.000000327665 -821.158512835885 -0.000000010032 -821.158512840675 -0.000000004790 -821.158512840815 -0.000000000140 -821.158512840837 -0.000000000023 -821.158512840822 0.000000000016 -821.158512841 9 8.169805297617e+02 -4.797911552580e+03 1.714621062523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.042255 -14.004167 -13.991118 -9.956331 -9.942398 -9.941809 -9.941006 -9.937112 -9.935435 -9.934683 -9.923008 -9.922378 -9.904765 -9.901970 -9.900703 -9.899436 -9.899427 -9.898699 -9.895477 -9.887439 -0.898817 -0.869508 -0.841436 -0.763503 -0.752173 -0.723445 -0.699091 -0.698800 -0.668698 -0.662899 -0.626151 -0.613533 -0.580190 -0.565529 -0.549610 -0.538316 -0.524690 -0.504278 -0.484198 -0.467972 -0.450826 -0.434835 -0.431286 -0.427385 -0.413184 -0.401328 -0.394118 -0.389379 -0.383739 -0.382350 -0.374429 -0.362398 -0.360183 -0.353908 -0.347933 -0.343452 -0.323937 -0.321241 -0.314912 -0.305943 -0.300082 -0.290651 -0.288829 -0.260953 -0.248058 -0.240885 -0.206819 -0.197805 -0.183921 -0.175998 -0.070907 -0.057373 -0.042903 -0.010854 0.023938 0.051885 0.065804 0.070641 0.091695 0.094528 0.098237 0.106267 0.115011 0.116076 0.122387 0.126720 0.130556 0.135086 0.137479 0.141510 0.144464 0.148641 0.153466 0.164299 0.167539 0.172270 0.179379 0.192215 0.193761 0.202115 0.204560 0.215988 0.218026 0.226410 0.233230 0.244477 0.248657 0.257954 0.264729 0.269117 0.271430 0.273944 0.279635 0.281107 0.284549 0.297005 0.300920 0.308966 0.319157 0.320549 0.322696 0.331255 0.332901 0.336188 0.344098 0.356722 0.358625 0.363486 0.370918 0.374078 0.376682 0.381419 0.386571 0.392435 0.398057 0.401840 0.405609 0.409973 0.417033 0.420711 0.422490 0.428529 0.449962 0.465124 0.466789 0.475725 0.486847 0.493081 0.503543 0.506641 0.531454 0.533621 0.548628 0.570407 0.575559 0.580847 0.599026 0.603057 0.608947 0.618121 0.621488 0.635102 0.645794 0.649575 0.665717 0.669543 0.695545 0.707733 0.727779 0.736202 0.756864 0.790258 0.814377 0.826401 0.835944 0.852655 0.854805 0.879105 0.901851 0.909480 0.929426 0.933675 0.944200 0.960120 0.975246 0.978042 0.993792 1.000303 1.007061 1.024356 1.059590 1.070304 1.079835 1.112792 1.118194 1.127704 1.142124 1.152247 1.155307 1.183268 1.191894 1.208174 1.213941 1.265571 1.271892 1.291330 1.312741 1.365189 1.410862 1.462466 1.472028 1.493233 1.536660 1.619433 22.313296 22.385700 22.507180 22.509055 22.546599 22.570139 22.581072 22.594995 22.641040 22.651307 22.667520 22.676272 22.689994 22.718518 22.720340 22.770081 22.824548 31.502931 31.529853 31.537024 22.044768 22.046786 22.048214 15.957308 15.955455 15.955424 15.954747 15.953889 15.953532 15.960071 15.953558 15.953727 15.955220 15.952451 15.956508 15.955735 15.955955 15.953089 15.956362 15.956292 1.791163 1.817513 1.695878 1.550784 1.628852 1.653537 1.601784 1.619678 1.660323 1.643080 1.510694 1.547395 1.541774 1.537911 1.509294 1.503106 1.489005 1.403331 1.256991 1.233666 1.440114 1.369228 1.199559 1.337905 1.334426 1.250543 1.286495 1.306162 1.204053 1.256555 1.325376 1.099505 1.359714 1.321481 1.170539 1.178532 1.410804 1.367192 1.389011 1.425768 1.252246 1.188381 1.442202 1.383259 1.153902 1.156829 1.871270 1.320932 1.645357 1.468075 1.671048 1.424637 1.455848 1.561145 1.569808 1.366000 1.807215 1.165413 1.139973 1.156758 1.210401 1.228637 1.325046 1.311223 1.424497 1.481701 1.380444 1.193530 1.300920 1.312408 1.309465 1.381437 1.168610 1.415175 1.228577 1.612604 1.126497 1.375174 1.304164 1.333269 1.650326 1.203369 1.703245 1.409477 1.549677 1.466445 1.384821 1.528325 1.471181 1.426226 1.264069 1.392646 1.288900 1.291169 1.525681 1.799042 1.359899 1.603457 1.876053 1.811181 1.790515 1.693988 1.669068 1.450094 1.677773 1.731440 1.588934 2.018273 1.741804 1.595739 1.826518 1.798972 1.799132 1.782987 1.930130 2.224966 1.629239 1.826656 2.220852 2.031883 2.118659 2.512620 2.072972 1.900190 1.923102 2.177905 2.202555 2.219382 2.384107 2.028302 2.089600 1.827468 1.810465 2.321337 2.023178 2.848244 2.356650 2.180404 2.735507 2.461425 2.577542 2.603575 2.159088 2.143144 2.058471 2.031926 2.373569 2.402813 2.645482 2.474633 2.380612 2.119538 2.570447 2.494214 2.660265 2.410774 2.818878 2.757453 2.849114 2.832239 2.876852 2.813084 2.895741 2.912148 2.869169 2.971239 2.837127 2.846598 2.931061 2.996708 2.867360 2.674085 2.795835 2.717171 2.917428 2.740951 2.702137 2.725401 2.762490 2.655606 2.750231 2.695809 2.728661 3.070302 2.678930 3.123940 2.849044 2.841132 3.315416 2.884809 3.143009 3.475587 3.891309 3.610240 57.409153 57.408022 57.407241 57.412455 57.408880 57.410769 57.406459 57.408063 57.387190 57.403521 57.398766 57.391268 57.398817 57.379806 57.398270 57.388995 57.388593 80.070176 80.071857 80.072103 8.169805297617D+02 PT2804.800S 2017-11-29T03:18:02.000+01:00 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 36 37 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 H H H H H -0.291115 -0.472734 0.007809 -0.348733 -0.102499 0.157313 -0.527914 0.135163 0.166625 0.186157 0.477888 -0.750575 -0.424885 -0.375485 -0.364628 -0.331015 -0.257882 -0.219984 -0.350512 -0.357260 0.228677 0.227826 0.219485 0.214256 0.258291 0.306128 0.246956 0.217342 0.209159 0.238087 0.238488 0.245289 0.261702 0.223592 0.224506 0.241878 0.242604 0.00000 -9.94181 -9.94101 -9.93711 -9.93543 -9.93468 -9.92301 -9.92238 -9.90477 -9.90197 -9.90070 -9.89944 -9.89943 -9.89870 -9.89548 -9.88744 -0.89882 -0.86951 -0.84144 -0.76350 -0.75217 -0.72344 -0.69909 -0.69880 -0.66870 -0.66290 -0.62615 -0.61353 -0.58019 -0.56553 -0.54961 -0.53832 -0.52469 -0.50428 -0.48420 -0.46797 -0.45083 -0.43483 -0.43129 -0.42739 -0.41318 -0.40133 -0.39412 -0.38938 -0.38374 -0.38235 -0.37443 -0.36240 -0.36018 -0.35391 -0.34793 -0.34345 -0.32394 -0.32124 -0.31491 -0.30594 -0.30008 -0.29065 -0.28883 -0.26095 -0.24806 -0.24089 -0.20682 -0.19781 -0.18392 -0.17600 -0.07091 -0.05737 -0.04290 -0.01085 0.02394 0.05188 0.06580 0.07064 0.09169 0.09453 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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 H 1S 2S 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 36 H 1S 2S 37 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.15945 0.83083 0.83999 0.78213 1.08221 0.92306 1.01362 0.34511 0.14939 0.16828 1.15911 0.83111 0.81951 0.76105 0.98858 0.99269 1.14254 0.17829 0.17912 0.42956 1.15982 0.83030 0.89591 0.74387 1.06183 0.93134 0.91327 0.16138 0.23800 0.06495 1.17430 0.81391 0.72171 0.69153 0.87402 0.81393 0.92937 0.05732 0.04293 0.20131 1.17439 0.81414 0.73131 0.55381 0.80812 0.84435 0.92275 0.04226 0.00536 0.21056 1.17426 0.81388 0.73740 0.43593 0.88688 0.89790 0.83944 -0.06665 -0.04712 0.18730 1.17426 0.81413 0.72025 0.65794 0.89557 0.87430 0.90831 0.16882 0.13110 0.17541 1.17432 0.81384 0.74691 0.39500 0.92572 0.80723 0.84546 -0.05469 0.01004 0.19268 1.17430 0.81382 0.74783 0.46152 0.91945 0.88613 0.82266 -0.04910 -0.12723 0.18653 1.17432 0.81392 0.75877 0.31074 0.81552 0.94839 0.82986 0.02458 -0.04585 0.17879 1.17443 0.81391 0.75824 0.39654 0.89735 0.81804 0.85722 -0.13287 0.04908 -0.08309 1.17424 0.81428 0.72494 0.70051 0.92331 0.87389 0.91344 0.22828 0.16057 0.21684 1.17437 0.81403 0.74877 0.55787 0.90134 0.92778 0.78676 0.08100 0.18761 0.24351 1.17433 0.81414 0.74484 0.53641 0.90451 0.91632 0.81130 0.05310 0.16564 0.24866 1.17438 0.81400 0.75251 0.56461 0.90374 0.83234 0.88281 -0.00150 0.18883 0.22764 1.17437 0.81399 0.75039 0.56930 0.93282 0.82354 0.86638 0.15761 0.13281 0.12829 1.17440 0.81416 0.75152 0.52608 0.92092 0.89557 0.79104 0.15972 -0.01987 0.24084 1.17441 0.81418 0.75351 0.53112 0.90390 0.91435 0.78367 0.05462 0.07299 0.21883 1.17444 0.81415 0.76762 0.50360 0.94582 0.80003 0.83313 0.18044 0.18723 0.13947 1.17443 0.81416 0.76718 0.50818 0.86201 0.83604 0.88100 0.12553 0.20995 0.17074 0.51209 0.25423 0.51755 0.25124 0.51125 0.27213 0.51119 0.27812 0.50308 0.23899 0.49187 0.19694 0.50947 0.24825 0.51002 0.27741 0.50996 0.28767 0.51619 0.25104 0.51518 0.25342 0.51289 0.24342 0.51179 0.22293 0.51633 0.26396 0.51611 0.26291 0.51620 0.24229 0.51614 0.24185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H H -0.294071 -0.481558 -0.000686 -0.320324 -0.107043 0.140782 -0.520080 0.143466 0.164085 0.190963 0.451141 -0.730296 -0.423035 -0.369266 -0.339371 -0.349482 -0.254377 -0.221575 -0.345931 -0.349212 0.233681 0.231211 0.216627 0.210681 0.257930 0.311191 0.242275 0.212566 0.202368 0.232770 0.231395 0.243697 0.265283 0.219703 0.220983 0.241505 0.242003 0.00000 -4.75446771e-01 3.59019564e-01 -3.68072718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2085 0.9125 -0.9355 1.7800 -131.6252 -111.3991 -115.6968 4.7703 -7.3692 3.8865 -12.0515 8.1746 3.8769 4.7703 -7.3692 3.8865 -86.8933 -21.8750 -8.3781 -44.6150 30.9078 -26.6731 21.3811 -4.6381 -4.8199 2.9794 -5813.2296 -2486.7093 -416.2375 218.7839 -250.9023 22.5568 84.9741 76.8872 52.1985 -1454.8534 -1045.0994 -484.7238 77.5543 36.0717 -34.6673 0 -821.1585128 4.22E-9 3.356E-5 -8.960002,6.0776362,2.8823658,3.5466174,-5.4788537,2.8894893 C01 [X(C17H17N3)] -0.4754468 0.3590196 -0.3680727 @ 0.000094265 0.000009457 0.000001832 -0.000009804 -0.000005253 0.000096362 0.000010069 -0.000040870 0.000043230 -0.000013058 -0.000025126 -0.000034778 -0.000109081 0.000038028 -0.000031799 -0.000110618 0.000013055 -0.000014339 0.000006077 0.000051894 -0.000014738 0.000025276 -0.000040452 0.000015166 0.000032289 -0.000049223 0.000025374 -0.000006810 0.000031850 -0.000093942 -0.000026755 0.000066260 -0.000085287 0.000057018 0.000043302 0.000007459 -0.000011368 0.000009382 0.000022082 0.000014944 0.000021259 -0.000014985 0.000066117 -0.000050221 0.000050765 0.000008321 -0.000024123 0.000029634 0.000032422 0.000014600 -0.000008219 0.000006108 -0.000021616 -0.000006855 -0.000049903 0.000049440 -0.000066754 0.000015726 0.000032712 0.000002572 0.000004305 0.000011622 0.000028922 0.000008643 -0.000005147 0.000003136 -0.000001511 -0.000017651 0.000020295 0.000034993 -0.000015562 0.000006049 -0.000004021 -0.000015838 0.000048530 0.000016198 -0.000007516 -0.000020931 -0.000018221 -0.000039242 -0.000005049 -0.000020400 -0.000009413 0.000016150 -0.000020424 -0.000007340 0.000018623 -0.000007706 -0.000007079 0.000002322 0.000003862 -0.000010514 -0.000004383 -0.000006653 0.000015401 -0.000010782 -0.000004836 -0.000016864 -0.000009162 -0.000004125 -0.000007213 -0.000006403 0.000004877 -0.000002405 -0.000002654 -0.000002587 0.000012667 -0.000003289 -0.000013628 -0.000002262 -0.000004153 246.20199999999988 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000218493 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25207.inp" -scrdir="/scratch/" chk=000218493-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 000218493 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000045 0.020543 0.007933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.047693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.1514424502 234 548 234 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.826058 0.000000 5.041828 5.417132 0.000000 1.498562 2.601849 4.393771 0.000000 1.493800 4.203155 6.504856 2.515034 0.000000 2.860804 2.286808 6.427400 2.580880 2.512852 0.000000 2.547615 3.728056 7.025310 3.067548 1.563113 1.509966 0.000000 2.476037 1.407377 5.243679 1.516803 2.823532 1.394603 2.544600 0.000000 4.285125 2.290546 7.220778 3.761193 3.914834 1.450762 2.689220 2.289609 0.000000 4.720385 1.402035 6.658842 3.754290 4.731064 2.328374 3.813763 2.287908 1.442824 0.000000 2.460725 3.166194 2.864270 1.530525 3.821510 3.775982 4.355746 2.567445 4.773629 4.466904 0.000000 2.467812 5.704309 7.330611 3.840830 1.537383 3.876669 2.569287 4.310727 5.218939 6.175446 4.919836 0.000000 5.479706 3.625422 8.551100 5.132405 4.858700 2.641524 3.419203 3.694764 1.419860 2.465804 6.164194 5.961260 0.000000 6.124694 2.554537 7.549252 5.093687 6.119556 3.679979 5.117110 3.673253 2.499962 1.411344 5.653038 7.548561 2.884402 0.000000 3.215848 4.375763 2.449590 2.551508 4.642609 5.057874 5.488666 3.837166 6.103772 5.740748 1.416286 5.541195 7.507838 6.875640 0.000000 3.388608 3.260515 2.451768 2.583799 4.651955 4.074449 4.814199 2.997532 4.813861 4.390365 1.416714 5.710332 6.118491 5.413686 2.422990 0.000000 6.709395 4.181644 9.251944 6.161657 6.197837 3.853964 4.803060 4.656172 2.437385 2.801182 7.056414 7.355797 1.408971 2.471671 8.395560 6.875363 0.000000 6.979478 3.769519 8.809772 6.145449 6.727224 4.253835 5.498435 4.647309 2.833740 2.412569 6.841058 8.044198 2.468765 1.410786 8.123040 6.575901 1.426370 0.000000 4.452546 5.330536 1.368275 3.845343 5.927060 6.217504 6.699570 4.982831 7.166875 6.679918 2.441910 6.724522 8.557336 7.692434 1.412171 2.765283 9.359306 8.979951 0.000000 4.573744 4.499847 1.366453 3.866477 5.934339 5.480970 6.181860 4.396079 6.152502 5.612395 2.441597 6.858851 7.420460 6.476155 2.761931 1.414534 8.082301 7.669654 2.327689 0.000000 2.106065 2.982553 4.846001 1.112561 2.865272 3.181008 3.634705 2.148189 4.267015 4.159202 2.145024 4.168859 5.618125 5.425993 2.661503 3.407927 6.593788 6.513636 4.048106 4.554941 0.000000 2.093144 4.261557 6.923299 2.696431 1.109303 2.827926 2.173526 3.012882 4.098856 4.807271 4.141804 2.170042 5.043223 6.148052 4.818014 5.163923 6.313509 6.780456 6.193798 6.456706 2.604499 0.000000 3.478215 4.383163 8.094985 3.981942 2.196067 2.167103 1.108617 3.358975 2.939184 4.220814 5.366600 2.894708 3.286306 5.393151 6.454698 5.877689 4.668628 5.553054 7.716591 7.260961 4.352580 2.434545 0.000000 2.944353 4.317063 7.114071 3.655889 2.197207 2.175778 1.111216 3.183650 3.157986 4.327619 4.692582 2.707904 3.692346 5.567715 5.863232 4.907991 5.063801 5.850085 6.942054 6.189406 4.419291 3.083220 1.776164 0.000000 1.032598 4.178019 4.750152 2.093716 2.096652 3.181286 2.813612 2.891708 4.546385 5.013820 2.545048 2.689030 5.681071 6.390045 3.367564 3.104488 6.908768 7.208099 4.376832 4.184849 2.952685 2.971029 3.845298 2.811829 0.000000 4.314124 1.018095 4.933676 2.907643 4.926808 3.263162 4.648335 2.160584 3.276214 2.160535 3.057142 6.420518 4.556168 2.922636 4.083542 3.088339 4.942452 4.287451 4.882133 4.122366 3.143067 4.933439 5.345949 5.222539 4.655942 0.000000 2.710813 6.267232 7.311081 4.095252 2.184848 4.687402 3.528732 4.875344 6.080639 6.905350 5.048282 1.103185 6.921861 8.299565 5.388811 6.002660 8.296894 8.899817 6.548214 7.042080 4.232338 2.494500 3.862301 3.759885 3.026518 6.870211 0.000000 3.437950 6.256941 8.390230 4.683946 2.189306 4.233153 2.790224 4.920765 5.419808 6.530903 5.890570 1.105216 5.935020 7.841276 6.565271 6.659874 7.332792 8.170334 7.787361 7.864156 4.932167 2.542099 2.679928 2.942431 3.710276 7.056905 1.795219 0.000000 2.740954 5.999788 7.177041 4.177214 2.191234 4.158546 2.861672 4.617412 5.467480 6.445089 5.021312 1.107662 6.164802 7.805026 5.694905 5.588221 7.557333 8.272777 6.730131 6.642926 4.732899 3.098407 3.348730 2.556691 2.523753 6.713227 1.789393 1.786437 0.000000 5.628405 4.481373 9.152869 5.565453 4.777722 2.984937 3.259696 4.261064 2.190850 3.467782 6.692435 5.646767 1.096036 3.980388 8.021898 6.708451 2.179753 3.462287 9.116439 8.033900 6.071360 5.021697 2.877759 3.387279 5.789495 5.461908 6.668382 5.452716 5.813358 0.000000 6.693106 2.900025 7.438551 5.498042 6.865687 4.520675 6.008378 4.224205 3.498320 2.195022 5.840130 8.340828 3.980284 1.095900 6.948584 5.537102 3.467036 2.185235 7.635989 6.434808 5.750681 6.850051 6.358691 6.481382 6.966344 2.881606 9.016955 8.711811 8.606334 5.076247 0.000000 3.252112 4.829162 3.428399 2.758767 4.547364 5.336454 5.618604 4.179585 6.464216 6.185841 2.184225 5.360390 7.859478 7.362003 1.095305 3.425706 8.803303 8.587831 2.180642 3.856533 2.472925 4.523262 6.481994 6.119813 3.644888 4.594261 5.032437 6.345128 5.680309 8.318120 7.469301 0.000000 3.563095 2.832847 3.428743 2.818306 4.574592 3.521855 4.379437 2.681841 4.066212 3.701245 2.188297 5.681499 5.274796 4.681305 3.427878 1.095255 5.986292 5.736210 3.859763 2.181358 3.778488 5.171483 5.416561 4.367924 3.210172 2.874976 6.165432 6.530886 5.499211 5.875628 4.908719 4.351363 0.000000 7.640913 5.276397 10.298923 7.190233 7.013410 4.788909 5.556544 5.698288 3.433066 3.896672 8.113942 8.058626 2.172334 3.452800 9.462826 7.909689 1.095724 2.181171 10.429091 9.103697 7.622689 7.134556 5.276195 5.730848 7.813900 6.033544 9.040015 7.920114 8.234571 2.508381 4.357615 9.861413 6.987765 0.000000 8.052042 4.700371 9.594748 7.164574 7.819793 5.347901 6.588223 5.684462 3.929311 3.410623 7.782975 9.136802 3.451783 2.170470 9.035315 7.449310 2.183595 1.095776 9.826322 8.454357 7.499685 7.847787 6.607254 6.917762 8.272502 5.080159 9.992457 9.243497 9.360343 4.354514 2.510858 9.521429 6.609225 2.497340 0.000000 5.251994 6.311990 2.090912 4.735077 6.709062 7.201109 7.615500 5.960218 8.184102 7.685019 3.442729 7.401699 9.585427 8.682001 2.186453 3.860679 10.393292 9.992651 1.095851 3.303369 4.770367 6.899038 8.604101 7.887011 5.226918 5.817603 7.084087 8.469304 7.441442 10.134935 8.578781 2.526357 4.954684 11.468971 10.826118 0.000000 5.434775 5.020517 2.089524 4.765577 6.719811 6.033661 6.784607 5.065342 6.538885 5.961412 3.442281 7.618422 7.701526 6.670131 3.857611 2.187255 8.251812 7.794186 3.303959 1.096124 5.529215 7.317807 7.860394 6.668955 4.936069 4.646143 7.886713 8.594531 7.298416 8.332293 6.580792 4.951776 2.524275 9.226407 8.500090 4.172813 0.000000 C17H17N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:12,17,18,13,14,15,16,19,20,7,5,11,9,6,10,4,8,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.2/rA:37NNN2CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s5s6;s2s4s6;s6;s2s9;s4;s5;s9;s10;s11;s11;s13;s14s17;s3s15;s3s16;s4;s5;s7;s7;s1;s2;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5162733 0.2334176 0.1716401 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= 61197 LenC2= 10669 LenP2D= 34610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 228 228 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -820.879056849252 -820.979399133318 -0.100342284065 -821.090874063089 -0.111474929772 -820.601425331095 0.489448731995 -821.103026031941 -0.501600700847 -821.157970834439 -0.054944802498 -821.158398646601 -0.000427812161 -821.158443072605 -0.000044426004 -821.158454991010 -0.000011918405 -821.158516561698 -0.000061570688 -821.158516261171 0.000000300527 -821.158516984101 -0.000000722930 -821.158517093577 -0.000000109476 -821.158517128871 -0.000000035294 -821.158517130126 -0.000000001255 -821.158517130229 -0.000000000103 -821.158517130283 -0.000000000054 -821.158517130 17 8.169804948216e+02 -4.797911437256e+03 1.714620982854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.40D+02 9.46D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.22D+02 1.65D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 6.88D-01 6.74D-02. 111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.85D-04 3.11D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.21D-08 2.89D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.99D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.93D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.162 3.272 204.235 -19.871 -1.432 128.675 485.224 -9.354 373.524 -62.600 -5.231 252.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3305.300S 2017-11-29T03:31:57.000+01:00 -14.04226 -14.00417 -13.99112 -9.95633 -9.94240 -9.94181 -9.94101 -9.93712 -9.93544 -9.93468 -9.92301 -9.92238 -9.90476 -9.90197 -9.90071 -9.89944 -9.89943 -9.89870 -9.89548 -9.88744 -0.89882 -0.86951 -0.84143 -0.76350 -0.75217 -0.72345 -0.69909 -0.69880 -0.66870 -0.66290 -0.62615 -0.61353 -0.58019 -0.56553 -0.54961 -0.53832 -0.52469 -0.50428 -0.48420 -0.46797 -0.45083 -0.43484 -0.43129 -0.42739 -0.41319 -0.40133 -0.39412 -0.38938 -0.38374 -0.38235 -0.37443 -0.36240 -0.36018 -0.35391 -0.34793 -0.34345 -0.32394 -0.32124 -0.31491 -0.30594 -0.30008 -0.29065 -0.28883 -0.26096 -0.24806 -0.24089 -0.20682 -0.19780 -0.18392 -0.17600 -0.07091 -0.05737 -0.04290 -0.01086 0.02394 0.05188 0.06581 0.07064 0.09170 0.09453 0.09824 0.10627 0.11501 0.11607 0.12238 0.12672 0.13055 0.13509 0.13748 0.14151 0.14447 0.14864 0.15347 0.16430 0.16754 0.17227 0.17937 0.19222 0.19376 0.20212 0.20455 0.21599 0.21803 0.22641 0.23323 0.24448 0.24865 0.25797 0.26473 0.26911 0.27143 0.27392 0.27964 0.28109 0.28455 0.29701 0.30092 0.30897 0.31916 0.32055 0.32269 0.33126 0.33290 0.33617 0.34410 0.35672 0.35861 0.36349 0.37093 0.37409 0.37669 0.38143 0.38658 0.39244 0.39805 0.40182 0.40560 0.40996 0.41703 0.42071 0.42248 0.42854 0.44997 0.46509 0.46679 0.47572 0.48685 0.49308 0.50353 0.50662 0.53147 0.53360 0.54862 0.57042 0.57559 0.58085 0.59900 0.60306 0.60895 0.61812 0.62149 0.63510 0.64578 0.64956 0.66570 0.66955 0.69555 0.70773 0.72778 0.73620 0.75686 0.79025 0.81437 0.82638 0.83595 0.85265 0.85480 0.87910 0.90184 0.90948 0.92943 0.93368 0.94420 0.96011 0.97525 0.97805 0.99378 1.00030 1.00703 1.02435 1.05958 1.07030 1.07984 1.11279 1.11819 1.12770 1.14212 1.15224 1.15530 1.18326 1.19188 1.20816 1.21394 1.26557 1.27189 1.29135 1.31274 1.36520 1.41086 1.46246 1.47202 1.49323 1.53664 1.61945 22.31330 22.38570 22.50718 22.50905 22.54660 22.57014 22.58107 22.59499 22.64104 22.65130 22.66752 22.67627 22.68999 22.71852 22.72034 22.77008 22.82455 31.50293 31.52986 31.53702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H H H -0.294056 -0.481436 -0.000692 -0.320284 -0.106975 0.140827 -0.520213 0.143436 0.164053 0.190799 0.451087 -0.730313 -0.423031 -0.369198 -0.339334 -0.349420 -0.254384 -0.221573 -0.345930 -0.349199 0.233668 0.231192 0.216651 0.210725 0.257925 0.311183 0.242278 0.212572 0.202384 0.232757 0.231387 0.243671 0.265274 0.219701 0.220981 0.241508 0.241980 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 N N N C C C C C C C C C C C C C C C C C -0.036131 -0.170253 -0.000692 -0.086617 0.124217 0.140827 -0.092837 0.143436 0.164053 0.190799 0.451087 -0.073078 -0.190274 -0.137811 -0.095663 -0.084145 -0.034684 -0.000592 -0.104421 -0.107219 0.00000 -4.53127297e-01 3.95729173e-01 -3.58511914e-01 2.72161527e+02 3.27181313e+00 2.04234544e+02 -1.98712968e+01 -1.43222943e+00 1.28675398e+02 -8.4692 -0.8678 -0.0003 0.0002 0.0005 8.3891 34.4990 44.3957 52.6045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4574 44.3454 52.5948 74.9517 130.2198 160.6061 175.0228 187.7463 225.7177 239.9130 262.2300 285.5554 314.7763 322.1035 367.2154 370.0588 426.1812 442.2431 459.4346 503.3326 509.7106 558.1419 573.5346 578.1213 596.9051 605.8637 640.0275 661.6772 677.0740 747.7070 752.1707 753.9546 757.5622 772.3607 817.0921 823.3625 839.9951 851.6922 871.8360 891.4620 905.6639 928.6386 931.3100 957.6563 961.1639 970.3828 970.7376 978.8660 1010.8626 1055.0030 1063.1687 1079.6364 1082.7593 1102.8935 1114.6390 1142.5390 1147.2935 1167.6750 1189.2163 1201.2744 1218.3518 1228.9921 1231.3066 1257.1285 1270.7724 1277.6610 1300.8613 1314.2015 1324.4761 1338.0240 1345.2057 1354.3798 1388.3440 1401.7416 1408.6259 1433.2980 1438.1942 1459.1589 1464.0566 1466.4394 1473.5485 1476.7805 1481.1700 1555.3713 1576.7043 1585.1750 1591.3223 1631.1294 2928.3607 2945.2271 2975.4451 2980.9781 3006.7826 3068.4428 3094.8172 3122.2631 3128.3219 3129.5487 3130.8269 3143.5132 3151.9209 3157.5808 3161.6748 3401.4128 3601.5150 4.0135 4.7734 4.3928 3.8929 3.4972 4.0452 3.2442 3.2992 1.1663 3.8371 5.1652 4.9683 3.7157 3.7418 4.6920 2.4897 2.9816 2.1247 4.4086 1.3229 2.9725 3.6397 4.9020 3.3746 4.3252 5.4236 3.3997 5.7441 2.5804 1.9054 2.3326 3.4050 4.2890 4.4840 3.2333 1.5284 2.8519 1.4959 3.5893 1.2485 1.5892 1.5653 1.3893 3.6483 4.4662 1.4904 1.3250 1.4769 2.0247 4.0398 2.2197 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