Gaussian 09 GINC-KIMIK2079 CBGUSER 000209548 EM64L-G09RevD.01 12-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 274.21209999999985 0 1 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4338.inp" -scrdir="/scratch/" chk=000209548.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209548 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 11 7 8 9 5 11 32 11 17 35 6 7 23 8 24 25 26 27 28 29 10 30 31 12 13 14 33 15 34 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.2198 1.4974 1.5031 1.5008 1.4844 1.4083 1.0126 1.4219 1.4314 1.0199 1.5491 1.5542 1.1219 1.5411 1.103 1.1025 1.1125 1.1068 1.1042 1.1124 1.5102 1.1175 1.1112 1.4033 1.4026 1.3965 1.0915 1.3983 1.0868 1.3993 1.0889 1.3978 1.0885 1.0879 1.4117 1.4054 1.3954 1.0857 1.3949 1.0956 1.3981 1.0897 1.3991 1.0904 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 7 7 8 5 5 11 11 11 17 3 3 3 6 6 7 5 5 5 8 8 24 2 2 2 5 5 26 2 2 2 6 6 28 2 2 2 10 10 30 9 9 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 8 9 9 11 32 32 17 35 35 6 7 23 7 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 12 13 13 3 4 4 14 33 33 15 34 34 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 105.0545 112.7754 111.2995 119.5125 116.9366 122.516 124.8668 119.26 115.6878 112.0517 109.9855 108.0461 105.3654 110.5243 110.8873 105.7968 110.7037 111.9123 111.5001 111.5357 105.5079 108.6384 106.6205 112.5215 109.7174 113.1085 105.9912 108.3939 112.3257 106.2623 112.2833 110.7502 106.6647 111.1994 107.0038 112.9398 108.1649 110.8998 106.3234 120.4821 119.8225 119.6783 121.9527 124.057 113.9836 120.0722 119.4426 120.4829 120.0039 120.4082 119.5868 120.1998 119.8502 119.9499 120.2324 119.8226 119.945 119.8128 120.0688 120.1184 116.8091 122.7586 120.4289 119.2462 121.0346 119.7192 119.2211 120.5398 120.2389 120.6438 119.4721 119.8841 120.8169 119.3184 119.8647 119.643 120.192 120.165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 32 32 32 5 5 32 32 17 17 35 35 11 11 35 35 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 2 2 30 30 31 31 9 9 13 13 9 9 12 12 10 10 33 33 10 10 34 34 12 12 36 36 13 13 37 37 4 4 19 19 4 4 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 26 27 5 26 27 6 28 29 6 28 29 10 30 31 10 30 31 6 7 23 6 7 23 1 4 1 4 1 3 1 3 18 19 18 19 8 24 25 8 24 25 8 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43 24.5969 -93.5841 150.6298 -96.7951 145.0239 29.2378 -26.2017 -150.8503 92.8721 96.1512 -28.4974 -144.775 -62.8302 179.2473 62.5952 179.3919 61.4695 -55.1827 -101.0861 142.0722 20.9076 67.5754 -49.2663 -170.4309 -4.4944 176.4172 -172.4976 8.4141 -0.7496 178.3167 -175.5776 3.4887 -177.1362 3.5232 -2.1427 178.5168 -122.0005 117.0617 -0.3327 -2.4137 -123.3515 119.2542 117.4333 -3.5046 -120.8989 107.2235 -136.574 -18.4677 -13.7238 102.4787 -139.415 -133.3304 -17.1279 100.9784 17.7262 142.4 -98.4781 138.146 -97.1802 21.9417 -104.1837 20.4901 139.612 -45.239 136.2703 71.9787 -106.512 -171.7948 9.7146 -178.6564 1.8879 -0.1636 -179.6193 178.4737 -1.1492 -0.0291 -179.6521 0.2208 -179.84 179.6708 -0.39 0.1657 -179.8422 179.7917 -0.2162 -0.0843 179.8936 179.9766 -0.0455 -0.1092 179.9129 179.8987 -0.0792 -179.2174 0.7891 0.1395 -179.854 179.2022 -0.9824 -0.1152 179.7002 -0.0637 179.9746 179.9298 -0.0318 0.015 179.9815 -179.8009 0.1656 -0.035 -179.9763 179.9265 -0.0148 0.0599 -179.9987 -179.9064 0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12567 LenP2D= 39111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.21D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00124 0.00314 0.00518 0.00635 0.00720 0.01107 0.01238 0.01338 0.01514 0.01560 0.01765 0.01982 0.02043 0.02064 0.02078 0.02086 0.02103 0.02107 0.02108 0.02110 0.02112 0.02114 0.02119 0.02120 0.02131 0.02134 0.02143 0.02205 0.02339 0.03824 0.04618 0.04788 0.04855 0.05017 0.05056 0.05331 0.05612 0.05909 0.06348 0.06386 0.06867 0.06957 0.08430 0.08663 0.09279 0.09984 0.10225 0.13291 0.13465 0.14765 0.15661 0.15925 0.15970 0.15997 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16047 0.16062 0.18618 0.20046 0.21945 0.21995 0.22003 0.22013 0.22111 0.22945 0.23079 0.23390 0.23618 0.24669 0.24877 0.25167 0.26131 0.26250 0.28022 0.30046 0.31168 0.31645 0.31658 0.31851 0.32317 0.32372 0.32521 0.32708 0.33182 0.33304 0.33399 0.33700 0.33781 0.33988 0.34662 0.34770 0.34858 0.34941 0.34996 0.35071 0.35151 0.35207 0.35276 0.36035 0.40825 0.41342 0.41659 0.41676 0.41971 0.43204 0.44341 0.44573 0.45210 0.45348 0.45526 0.45764 0.45826 0.45953 0.46263 0.47881 0.51632 0.85385 RFO step: Lambda=-1.06536812D-08. 1 2 3 0.00144530 0.00000122 0.00000000 0.00000051 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A71 A72 A73 A74 A75 A76 A77 A78 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.39708 2.82078 2.82346 2.81034 2.78037 2.64181 1.93055 2.66031 2.68758 1.93174 2.96553 2.97956 2.08345 2.94900 2.08414 2.08911 2.09001 2.08257 2.08482 2.09178 2.88522 2.09491 2.12068 2.67919 2.67749 2.66865 2.06950 2.67221 2.07531 2.67457 2.07132 2.67144 2.07122 2.07087 2.68877 2.68616 2.66315 2.07602 2.66748 2.06214 2.67292 2.07084 2.67176 2.07129 2.06946 1.79622 1.99284 1.97806 2.12286 2.05587 2.10443 2.23443 2.04588 2.00265 1.98220 1.97807 1.82711 1.81150 1.93442 1.93362 1.81780 1.94986 1.91502 1.96736 1.93958 1.87473 1.87706 1.89178 1.94421 1.90078 1.96495 1.88358 1.84978 1.93640 1.88890 1.98408 1.91763 1.88519 1.96941 1.85814 1.98565 1.90351 1.89529 1.84611 2.10619 2.10136 2.07509 2.13873 2.16878 1.97567 2.10291 2.06361 2.11659 2.10744 2.08716 2.08856 2.09976 2.09061 2.09282 2.09473 2.09360 2.09484 2.08641 2.09893 2.09784 2.04433 2.15392 2.08493 2.10259 2.09149 2.08910 2.08204 2.08092 2.12022 2.09989 2.08480 2.09849 2.11955 2.07292 2.09071 2.07737 2.10154 2.10428 0.61169 -1.44078 2.77262 -1.53961 2.69111 0.62132 -0.70125 -2.86281 1.35498 1.45986 -0.70170 -2.76709 -1.23193 2.96377 0.93750 3.00185 0.91437 -1.11191 -2.00726 2.21417 0.10511 1.12724 -0.93451 -3.04357 0.03112 -3.10753 -3.10318 0.04135 0.02583 -3.11876 -3.09216 0.04643 -3.12782 0.01497 -0.00934 3.13345 -2.29295 1.86176 -0.21542 -0.13729 -2.26576 1.94024 1.93922 -0.18926 -2.26644 1.87126 -2.36530 -0.27698 -0.28710 1.75952 -2.43535 -2.36415 -0.31753 1.77078 0.51956 2.65097 -1.51742 2.63642 -1.51535 0.59944 -1.54116 0.59025 2.70504 -0.59822 2.57909 1.46288 -1.64300 -2.81639 0.36091 -3.10136 0.05302 0.00506 -3.12376 3.09793 -0.03687 -0.00859 3.13980 0.00061 -3.14004 3.12903 -0.01162 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0.00005 0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00034 0.00040 0.00042 0.00051 0.00058 0.00059 -0.00011 -0.00010 -0.00010 -0.00021 -0.00021 -0.00020 0.00044 0.00044 0.00048 0.00061 0.00062 0.00065 0.00126 0.00142 0.00129 0.00083 0.00100 0.00087 -0.00015 -0.00014 0.00029 0.00030 0.00037 0.00037 0.00017 0.00016 -0.00061 -0.00059 -0.00041 -0.00039 0.00053 0.00050 0.00051 0.00033 0.00030 0.00030 0.00038 0.00035 0.00035 -0.00055 -0.00062 -0.00061 -0.00042 -0.00049 -0.00049 -0.00038 -0.00045 -0.00045 -0.00014 -0.00014 -0.00014 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00112 -0.00115 -0.00120 -0.00124 -0.00113 -0.00116 -0.00003 0.00003 0.00001 0.00006 0.00004 0.00010 0.00001 0.00007 -0.00002 0.00000 -0.00008 -0.00005 -0.00001 -0.00001 -0.00007 -0.00007 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00006 0.00001 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 0.00006 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00003 0.00001 2.39712 2.82073 2.82345 2.81039 2.78035 2.64175 1.93055 2.66032 2.68756 1.93175 2.96553 2.97956 2.08346 2.94904 2.08414 2.08910 2.09001 2.08257 2.08481 2.09179 2.88520 2.09491 2.12066 2.67920 2.67749 2.66864 2.06951 2.67223 2.07532 2.67457 2.07132 2.67143 2.07121 2.07087 2.68878 2.68616 2.66315 2.07602 2.66748 2.06214 2.67292 2.07084 2.67175 2.07130 2.06945 1.79613 1.99285 1.97797 2.12281 2.05589 2.10446 2.23441 2.04590 2.00267 1.98218 1.97794 1.82725 1.81145 1.93438 1.93371 1.81780 1.94986 1.91499 1.96738 1.93957 1.87474 1.87705 1.89174 1.94424 1.90074 1.96501 1.88358 1.84978 1.93641 1.88890 1.98407 1.91763 1.88519 1.96939 1.85806 1.98564 1.90355 1.89534 1.84613 2.10616 2.10141 2.07507 2.13867 2.16879 1.97572 2.10292 2.06364 2.11655 2.10746 2.08714 2.08856 2.09976 2.09061 2.09281 2.09473 2.09361 2.09484 2.08641 2.09893 2.09784 2.04436 2.15391 2.08491 2.10260 2.09149 2.08910 2.08205 2.08089 2.12024 2.09990 2.08480 2.09849 2.11955 2.07291 2.09072 2.07735 2.10154 2.10429 0.61203 -1.44038 2.77304 -1.53909 2.69168 0.62192 -0.70136 -2.86291 1.35488 1.45965 -0.70191 -2.76729 -1.23149 2.96422 0.93797 3.00246 0.91499 -1.11126 -2.00600 2.21559 0.10641 1.12807 -0.93351 -3.04270 0.03098 -3.10767 -3.10290 0.04165 0.02620 -3.11840 -3.09199 0.04659 -3.12843 0.01438 -0.00974 3.13307 -2.29243 1.86226 -0.21492 -0.13696 -2.26547 1.94054 1.93959 -0.18891 -2.26608 1.87072 -2.36592 -0.27760 -0.28752 1.75903 -2.43583 -2.36454 -0.31799 1.77033 0.51942 2.65083 -1.51756 2.63630 -1.51547 0.59932 -1.54126 0.59015 2.70494 -0.59934 2.57794 1.46168 -1.64423 -2.81752 0.35975 -3.10138 0.05304 0.00506 -3.12370 3.09797 -0.03677 -0.00858 3.13987 0.00059 -3.14004 3.12895 -0.01167 0.00643 -3.14032 3.14117 -0.00559 -0.00282 -3.14013 3.13781 0.00049 -0.00066 3.13665 -3.13709 0.00023 -3.13985 0.00259 0.00058 -3.14017 3.13890 -0.00692 -0.00144 3.13592 0.00055 -3.14064 3.14129 0.00011 0.00122 3.14136 -3.13604 0.00410 -0.00078 -3.14124 3.14040 -0.00006 -0.00011 3.14035 -3.14023 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.007142 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.670355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 11 7 8 9 5 11 32 11 17 35 6 7 23 8 24 25 26 27 28 29 10 30 31 12 13 14 33 15 34 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 43 1.2685 1.4927 1.4941 1.4872 1.4713 1.398 1.0216 1.4078 1.4222 1.0222 1.5693 1.5767 1.1025 1.5605 1.1029 1.1055 1.106 1.102 1.1032 1.1069 1.5268 1.1086 1.1222 1.4178 1.4169 1.4122 1.0951 1.4141 1.0982 1.4153 1.0961 1.4137 1.096 1.0959 1.4228 1.4215 1.4093 1.0986 1.4116 1.0912 1.4144 1.0958 1.4138 1.0961 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 7 7 8 5 5 11 11 11 17 3 3 3 6 6 7 5 5 5 8 8 24 2 2 2 5 5 26 2 2 2 6 6 28 2 2 2 10 10 30 9 9 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 8 9 9 11 32 32 17 35 35 6 7 23 7 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 12 13 13 3 4 4 14 33 33 15 34 34 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43 102.9157 114.1814 113.3348 121.6307 117.7928 120.5752 128.0236 117.2204 114.7436 113.5715 113.3349 104.6855 103.7914 110.8341 110.7883 104.152 111.7186 109.7223 112.7215 111.1297 107.4144 107.5474 108.3911 111.3951 108.9065 112.5835 107.9214 105.9847 110.9478 108.2261 113.6793 109.8718 108.0136 112.8389 106.4638 113.7694 109.0628 108.5924 105.7742 120.676 120.399 118.894 122.54 124.2621 113.1976 120.4879 118.2361 121.2719 120.7476 119.5856 119.6657 120.3072 119.783 119.9097 120.0194 119.9543 120.0256 119.5422 120.2599 120.1974 117.1316 123.4106 119.4578 120.4694 119.8337 119.6968 119.2922 119.2279 121.4795 120.315 119.4503 120.2347 121.4412 118.7697 119.7891 119.0244 120.4093 120.5663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 32 32 32 5 5 32 32 17 17 35 35 11 11 35 35 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 2 2 30 30 31 31 9 9 13 13 9 9 12 12 10 10 33 33 10 10 34 34 12 12 36 36 13 13 37 37 4 4 19 19 4 4 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 26 27 5 26 27 6 28 29 6 28 29 10 30 31 10 30 31 6 7 23 6 7 23 1 4 1 4 1 3 1 3 18 19 18 19 8 24 25 8 24 25 8 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 12 13 12 13 12 13 14 33 14 33 15 34 15 34 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 35.0473 -82.5505 158.8594 -88.213 154.1892 35.5991 -40.1785 -164.0269 77.6348 83.6439 -40.2045 -158.5428 -70.5841 169.8118 53.7145 171.9934 52.3893 -63.7079 -115.0074 126.8626 6.0226 64.5862 -53.5437 -174.3837 1.7832 -178.0484 -177.7993 2.3691 1.48 -178.6919 -177.1676 2.6605 -179.2107 0.8579 -0.5349 179.5337 -131.3766 106.6709 -12.3429 -7.8662 -129.8187 111.1675 111.109 -10.8436 -129.8573 107.2156 -135.5217 -15.87 -16.4494 100.8133 -139.535 -135.456 -18.1932 101.4584 29.7685 151.8895 -86.942 151.0557 -86.8234 34.3452 -88.3019 33.8191 154.9876 -34.2753 147.7708 83.817 -94.1368 -161.3675 20.6787 -177.6946 3.0376 0.2897 -178.9782 177.498 -2.1128 -0.4919 179.8973 0.0349 -179.9111 179.2802 -0.6658 0.369 -179.9268 179.9795 -0.3163 -0.1628 -179.9164 179.7832 0.0295 -0.0374 179.7164 -179.7413 0.0124 -179.9015 0.152 0.0327 -179.9138 179.8477 -0.3958 -0.0822 179.6743 0.0316 -179.944 179.9782 0.0026 0.0695 179.9887 -179.6814 0.2378 -0.0452 -179.9816 179.9303 -0.0061 -0.0057 179.9306 -179.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261131 0.000000 2.299843 3.403529 0.000000 2.335063 5.737516 2.373393 0.000000 2.798325 2.479042 1.484411 3.753839 0.000000 3.685830 2.469057 2.515902 4.587066 1.549080 0.000000 4.133801 1.497444 2.489221 4.793677 1.554242 2.468045 0.000000 5.081001 1.503066 3.554534 5.816564 2.464668 1.541146 2.381335 0.000000 5.893920 1.500763 3.705587 5.772407 3.346237 3.309943 2.496915 2.479973 0.000000 6.552941 2.484375 4.355139 6.226249 4.185915 4.574555 3.002031 3.822264 1.510190 0.000000 1.219803 4.753553 1.408256 1.421941 2.499242 3.443269 3.714827 4.739125 5.109323 5.707161 0.000000 7.344873 2.946368 5.313616 7.290999 4.882590 5.337472 3.432715 4.385025 2.529828 1.403309 6.641149 0.000000 6.780163 3.669346 4.564625 5.979053 4.833876 5.373220 3.880919 4.901852 2.520883 1.402616 5.778144 2.426054 0.000000 8.235266 4.289868 6.264929 8.024421 5.990020 6.621941 4.530221 5.757329 3.811942 2.425551 7.503938 1.396454 2.797558 0.000000 7.740861 4.815801 5.648597 6.860924 5.953636 6.653268 4.880663 6.160971 3.807052 2.425689 6.757687 2.796667 1.398271 2.420071 0.000000 8.417758 5.068555 6.413076 7.835540 6.459524 7.196253 5.155023 6.523210 4.313441 2.803500 7.558937 2.423590 2.424337 1.399255 1.397844 0.000000 2.927976 7.133307 3.737233 1.431421 5.018298 5.819313 6.126653 7.143054 7.203647 7.626085 2.529433 8.669011 7.304641 9.337242 8.093285 9.078066 0.000000 4.320621 8.083220 4.779256 2.421703 6.174934 6.938614 7.156993 8.179742 7.931633 8.232144 3.766312 9.343358 7.687046 9.899217 8.361278 9.452616 1.411699 0.000000 2.802660 7.756115 4.397483 2.490260 5.417579 6.195499 6.657300 7.627903 8.059700 8.564804 3.005696 9.511318 8.397103 10.224567 9.203611 10.085673 1.405444 2.444975 0.000000 5.277405 9.427269 6.077356 3.705056 7.419046 8.168385 8.455882 9.472572 9.319608 9.616140 4.945158 10.706535 9.051018 11.227856 9.669550 10.749684 2.421738 1.395388 2.805256 0.000000 4.140364 9.150381 5.783871 3.747899 6.807487 7.553359 8.040863 9.004669 9.426605 9.898238 4.398361 10.850747 9.653766 11.511532 10.397629 11.303289 2.415602 2.801391 1.394901 2.418102 0.000000 5.213276 9.909602 6.506205 4.227907 7.698241 8.443899 8.851104 9.846522 9.997237 10.377055 5.207172 11.400731 9.952950 11.976938 10.615246 11.613017 2.797872 2.427074 2.429565 1.398138 1.399090 0.000000 2.358688 3.327433 2.119910 3.966890 1.121927 2.208403 2.217609 3.212126 4.382703 5.121151 2.564465 5.645584 5.784491 6.679834 6.800787 7.200974 5.028973 6.314660 5.145105 7.443851 6.491404 7.527533 0.000000 3.735058 3.335112 3.237421 5.069185 2.196467 1.103025 3.246156 2.199511 4.342692 5.603949 3.832911 6.252954 6.454422 7.541899 7.712025 8.192741 6.142214 7.359246 6.282152 8.489368 7.584329 8.595529 2.333338 0.000000 3.789860 3.108001 2.542447 4.247771 2.211265 1.102452 3.227745 2.199522 3.499329 4.831064 3.356249 5.809544 5.426200 7.078787 6.770875 7.497084 5.454528 6.458452 5.947316 7.687232 7.266845 8.046739 2.965552 1.755655 0.000000 4.515571 2.105445 3.332171 5.543947 2.195438 3.078904 1.112468 2.881531 3.348460 3.678399 4.355635 3.706927 4.664703 4.701590 5.489541 5.507565 6.784699 7.893797 7.148568 9.134500 8.504817 9.412077 2.350376 3.571233 4.024281 0.000000 4.345836 2.176460 2.553099 4.588639 2.234045 3.366411 1.106796 3.329097 2.598622 2.571673 3.743059 3.050914 3.164477 3.917137 4.009161 4.330628 5.917231 6.811896 6.588275 8.125692 7.939983 8.628988 2.871760 4.223100 3.924269 1.772284 0.000000 5.838358 2.176996 4.209209 6.320652 3.369072 2.210169 3.325209 1.104173 2.564644 4.036554 5.393056 4.709500 5.054835 6.099061 6.370120 6.814688 7.648687 8.585828 8.219550 9.888103 9.574397 10.338524 4.199483 2.819255 2.392395 3.922850 4.135439 0.000000 5.581632 2.105455 4.365005 6.645056 3.052247 2.197087 2.870809 1.112352 3.332125 4.525519 5.446545 4.794147 5.735640 6.146714 6.906281 7.083795 7.919106 9.040360 8.260377 10.295645 9.624735 10.564472 3.488225 2.372372 3.038735 2.954201 3.917511 1.777911 0.000000 6.813549 2.117076 4.671151 6.710952 4.216739 3.827456 3.434225 2.703193 1.117509 2.140505 6.057856 2.898721 3.142679 4.177974 4.350445 4.769190 8.134748 8.834949 8.991403 10.220764 10.353862 10.915992 5.235997 4.770116 3.938289 4.159317 3.670048 2.374964 3.425762 0.000000 5.419451 2.187953 3.169587 4.997094 3.195983 3.114552 2.823281 2.742549 1.111231 2.170905 4.508087 3.446994 2.617204 4.594317 4.012311 4.821650 6.413207 7.060268 7.351806 8.447811 8.689235 9.181104 4.311570 4.205482 2.973436 3.860739 2.851767 2.708759 3.787144 1.783733 0.000000 3.209751 3.321910 1.012553 2.574053 2.142547 2.874288 2.711050 3.635350 3.198603 3.785391 2.131062 4.918779 3.805147 5.839694 4.943741 5.853554 4.005129 4.801889 4.916896 6.171641 6.259252 6.799387 3.016452 3.788400 2.670369 3.729059 2.558723 4.092372 4.599723 4.152708 2.474332 0.000000 7.464344 2.685397 5.562522 7.722879 4.843436 5.145611 3.356202 4.011599 2.728808 2.160180 6.900046 1.091471 3.412418 2.165128 3.888107 3.415539 9.110597 9.907914 9.837524 11.266580 11.204360 11.864429 5.513407 5.939624 5.759297 3.394824 3.294511 4.379176 4.185096 2.917362 3.798156 5.315062 0.000000 6.466793 3.980534 4.240849 5.377342 4.777647 5.233281 4.152403 4.981012 2.729434 2.166013 5.366114 3.414670 1.086803 3.884322 2.153352 3.405484 6.672037 6.946518 7.849624 8.309814 9.069138 9.280374 5.784744 6.332857 5.073793 5.093086 3.496399 5.034549 5.944913 3.347108 2.362211 3.337640 4.314081 0.000000 3.222519 5.624006 2.525109 1.019926 4.007265 4.793836 4.819646 5.845094 5.399670 5.741755 2.116572 6.891884 5.313422 7.560983 6.163582 7.242764 2.086837 2.533582 3.369226 3.925110 4.502303 4.730954 4.454953 5.452870 4.364424 5.689050 4.467511 6.244324 6.775110 6.318507 4.549162 2.310941 7.438515 4.611402 0.000000 8.974459 4.955115 7.116119 8.930852 6.706242 7.341981 5.183925 6.397138 4.684461 3.411599 8.333718 2.156295 3.886488 1.088931 3.407081 2.159878 10.225854 10.833089 11.045446 12.143445 12.330128 12.842757 7.292710 8.187014 7.898008 5.144150 4.652246 6.779507 6.626435 4.963743 5.557704 6.779745 2.492147 4.973251 8.523727 0.000000 8.154627 5.750876 6.130130 6.996493 6.648687 7.392145 5.722370 7.034155 4.676745 3.411217 7.107869 3.885209 2.157313 3.406912 1.088544 2.158235 8.123879 8.209445 9.312496 9.462137 10.422341 10.498272 7.489569 8.464352 7.401805 6.384201 4.790268 7.208805 7.845281 5.219741 4.687044 5.364253 4.976648 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5.052646 5.717771 0.000000 7.303374 2.932096 5.341958 7.157915 4.895481 5.285834 3.479767 4.354192 2.559272 1.417764 6.572467 0.000000 7.011291 3.763464 4.808331 6.099083 5.018280 5.412928 4.154236 5.009205 2.554978 1.416867 5.962390 2.441069 0.000000 8.271473 4.318214 6.385658 7.949825 6.096056 6.633034 4.668473 5.760014 3.858159 2.456815 7.511855 1.412189 2.818969 0.000000 8.019514 4.925137 5.950903 7.015500 6.199883 6.738686 5.196030 6.273675 3.858893 2.460851 6.988783 2.825012 1.414074 2.444301 0.000000 8.602866 5.152060 6.655904 7.891871 6.669795 7.268284 5.413885 6.592548 4.371906 2.845723 7.703624 2.452477 2.449133 1.415320 1.413663 0.000000 2.998960 7.116486 3.717421 1.422208 5.027157 6.000958 6.072699 7.312075 7.109267 7.538038 2.543837 8.488530 7.364130 9.197169 8.174560 9.059259 0.000000 4.399474 8.023918 4.740477 2.427505 6.154031 7.064605 7.083301 8.319341 7.787231 8.073275 3.778208 9.097408 7.653940 9.678393 8.339135 9.335545 1.422837 0.000000 2.914992 7.824676 4.444605 2.503902 5.520615 6.511038 6.662326 7.887890 8.044543 8.551043 3.073107 9.395901 8.526832 10.143834 9.348629 10.127439 1.421452 2.456471 0.000000 5.395551 9.398766 6.071141 3.730173 7.444954 8.360295 8.406901 9.661430 9.194364 9.457502 4.991826 10.453563 9.002570 10.983215 9.615356 10.598032 2.458475 1.409280 2.836591 0.000000 4.275941 9.228797 5.840720 3.772291 6.931573 7.899082 8.055923 9.293532 9.409807 9.863792 4.480110 10.711170 9.748182 11.391370 10.494831 11.295412 2.444679 2.811820 1.411572 2.437233 0.000000 5.356310 9.948959 6.545515 4.265214 7.791212 8.737679 8.846256 10.107929 9.937091 10.284397 5.286257 11.204705 9.976190 11.788604 10.631094 11.524725 2.844722 2.449292 2.464446 1.414446 1.413834 0.000000 2.317028 3.320554 2.050063 3.877236 1.102516 2.215609 2.221602 3.156587 4.295754 5.191816 2.489872 5.694528 6.003883 6.843801 7.108320 7.482231 4.990305 6.263600 5.198402 7.447395 6.580636 7.594172 0.000000 3.961657 3.377215 3.200672 5.130439 2.227089 1.102879 3.307839 2.231856 4.226500 5.603118 3.936839 6.284737 6.515497 7.641288 7.836113 8.333763 6.283770 7.441005 6.585276 8.651754 7.930906 8.877933 2.377482 0.000000 4.199692 2.942438 2.562075 4.475285 2.203571 1.105511 3.154797 2.213876 3.140259 4.553650 3.623442 5.551778 5.217977 6.867887 6.604249 7.325365 5.764664 6.680239 6.430805 7.991001 7.782419 8.487173 2.994832 1.779968 0.000000 4.395691 2.119681 3.358085 5.444181 2.199847 3.057477 1.105986 2.749394 3.392941 3.885740 4.270419 3.865465 5.009814 4.971675 5.910958 5.898150 6.681022 7.785693 7.087051 9.048824 8.457970 9.357463 2.349496 3.628307 3.949635 0.000000 4.262025 2.154723 2.624203 4.493354 2.243913 3.369548 1.102050 3.305788 2.626615 2.736526 3.672636 3.085829 3.528173 4.061719 4.412981 4.640453 5.793628 6.675366 6.499575 7.996677 7.849335 8.525520 2.869242 4.266124 3.834440 1.785449 0.000000 6.125210 2.151311 4.411805 6.647634 3.427481 2.243950 3.316442 1.103238 2.629771 4.059555 5.674059 4.640292 5.160844 6.043343 6.454671 6.831610 8.014130 8.932322 8.667674 10.288104 10.059297 10.808036 4.177468 2.800855 2.474523 3.792295 4.173600 0.000000 5.532529 2.119479 4.312334 6.620222 2.935099 2.198842 2.700592 1.106920 3.397704 4.587498 5.403747 4.803181 5.855299 6.175664 7.029273 7.169149 7.924341 9.032301 8.344604 10.335856 9.743715 10.665929 3.285665 2.439799 3.089717 2.655697 3.761924 1.788211 0.000000 6.752467 2.091673 4.552652 6.583172 4.060913 3.557619 3.414054 2.638065 1.108581 2.160012 5.947936 3.022085 3.092958 4.288293 4.340884 4.827253 7.998292 8.645276 8.941728 10.053299 10.305835 10.820530 5.082580 4.528481 3.429868 4.191526 3.691752 2.306565 3.520346 0.000000 5.357302 2.194622 3.038937 4.866336 3.035981 2.952932 2.785851 2.845380 1.122215 2.164032 4.391778 3.446364 2.638309 4.609536 4.044323 4.852950 6.269587 6.870331 7.286023 8.278746 8.621925 9.074212 4.136729 4.037605 2.605392 3.842353 2.826620 2.984455 3.891632 1.778962 0.000000 3.249086 3.403134 1.021604 2.507051 2.147122 2.898547 2.823832 3.792762 3.202335 3.877192 2.109734 4.969695 4.038191 5.960742 5.213567 6.070439 3.924898 4.683189 4.909286 6.077506 6.248222 6.757554 2.972014 3.739975 2.608144 3.818436 2.691871 4.386846 4.646772 4.076912 2.379355 0.000000 7.280993 2.586368 5.466825 7.480390 4.732973 5.020575 3.234735 3.894115 2.737728 2.162984 6.705714 1.095133 3.424908 2.190709 3.919921 3.452373 8.829759 9.579201 9.615639 10.936908 10.967539 11.583241 5.424770 5.916440 5.466681 3.365767 3.132134 4.225378 4.120620 3.092676 3.777995 5.269996 0.000000 6.782213 4.092628 4.535816 5.603198 4.985576 5.283861 4.452353 5.126922 2.755839 2.179462 5.634808 3.437314 1.098208 3.917171 2.177818 3.441870 6.835935 7.016409 8.079611 8.363078 9.264367 9.406458 6.015680 6.371561 4.878531 5.439188 3.898131 5.208179 6.093670 3.233112 2.390881 3.625366 4.330096 0.000000 3.245688 5.553105 2.455502 1.022234 3.925808 4.808010 4.750760 5.921197 5.269286 5.650582 2.084062 6.730921 5.388094 7.463011 6.282199 7.270423 2.069943 2.521698 3.377036 3.928355 4.514605 4.750441 4.330902 5.396945 4.418054 5.593809 4.383151 6.510621 6.712084 6.133663 4.363204 2.184292 7.178918 4.791982 0.000000 8.950946 4.964326 7.202831 8.805944 6.786274 7.344895 5.272833 6.369145 4.733344 3.447153 8.293008 2.175644 3.915052 1.096094 3.438322 2.179827 10.030925 10.561822 10.901726 11.842872 12.143922 12.590627 7.433376 8.295204 7.691806 5.367091 4.724724 6.679670 6.623691 5.108333 5.574178 6.874249 2.525190 5.013257 8.385196 0.000000 8.531417 5.882224 6.505098 7.256167 6.949482 7.511835 6.085687 7.178468 4.732761 3.451148 7.433412 3.921042 2.179140 3.439318 1.096041 2.179537 8.306554 8.283416 9.552354 9.493145 10.608663 10.599108 7.860402 8.610155 7.267472 6.852769 5.253561 7.330232 7.992998 5.185194 4.728187 5.690779 5.015899 2.504892 6.436243 4.346486 0.000000 9.487393 6.217091 7.622757 8.710433 7.683244 8.342504 6.413446 7.668485 5.467711 3.941577 8.597508 3.445839 3.443364 2.183389 2.181227 1.095855 9.803047 9.996189 10.872257 11.199722 11.981294 12.146544 8.453900 9.403134 8.405790 6.832062 5.590393 7.913050 8.209590 5.899329 5.927676 7.040331 4.361453 4.347730 8.076599 2.514102 2.513303 0.000000 4.909578 7.785922 4.717901 2.636556 6.184157 7.027461 6.983666 8.177545 7.354734 7.548416 4.041940 8.638782 6.977305 9.160861 7.616669 8.700351 2.187828 1.098583 3.452459 2.174157 3.910397 3.442021 6.479895 7.535573 6.538217 7.791464 6.499459 8.705904 8.985261 8.173430 6.398841 4.425006 9.218388 6.266167 2.279276 10.093224 7.468552 9.338994 0.000000 2.191478 7.408849 4.165512 2.747470 5.004235 5.997632 6.196500 7.373094 7.820958 8.419719 2.775562 9.177972 8.575905 10.003897 9.458987 10.139622 2.173963 3.441668 1.091236 3.927760 2.189077 3.458126 4.501994 5.952543 6.071067 6.494089 6.165307 8.210641 7.709857 8.711705 7.158319 4.829371 9.276092 8.218995 3.748811 10.705054 9.782646 10.927231 4.349104 0.000000 6.429969 10.147346 6.905618 4.596032 8.323241 9.204155 9.220462 10.465923 9.815164 9.994018 5.928439 11.022933 9.401909 11.471087 9.925892 10.963041 3.446955 2.169229 3.932397 1.095843 3.435107 2.182321 8.407115 9.551388 8.760354 9.914564 8.747215 11.039201 11.196927 10.646716 8.869309 6.789790 11.585601 8.710852 4.607283 12.353862 9.684889 11.502936 2.492321 5.023528 0.000000 4.700228 9.871649 6.547531 4.661514 7.497379 8.452965 8.650043 9.860524 10.178799 10.677159 5.153826 11.461371 10.650703 12.165796 11.409346 12.146532 3.432649 3.907886 2.164077 3.432449 1.096082 2.177179 7.006320 8.367874 8.424947 8.942533 8.511916 10.663052 10.213054 11.075023 9.440148 7.066225 11.643338 10.213260 5.486296 12.870140 11.570888 12.835466 5.006467 2.509125 4.344974 0.000000 6.369450 11.040792 7.637245 5.360205 8.868230 9.807092 9.924201 11.190353 11.028295 11.355037 6.365372 12.266115 11.013433 12.815286 11.625126 12.517595 3.939827 3.442822 3.455255 2.183580 2.184702 1.095110 8.636047 9.912467 9.554090 10.410743 9.594400 11.889782 11.733669 11.910206 10.160307 7.850574 12.653932 10.435179 5.824692 13.606465 11.548721 13.102610 4.347064 4.363566 2.520567 2.515292 0.000000 0.4533802 0.1145002 0.0969203 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12532 LenP2D= 38969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.83D-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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -936.335583200251 -936.312961107982 0.022622092269 -936.611915992283 -0.298954884301 -936.558203944816 0.053712047466 -936.708032604947 -0.149828660131 -936.740518864499 -0.032486259552 -936.741354494606 -0.000835630107 -936.741509005606 -0.000154511000 -936.741514358830 -0.000005353224 -936.741433181993 0.000081176837 -936.741438028281 -0.000004846288 -936.741436538087 0.000001490194 -936.741438594883 -0.000002056796 -936.741438636554 -0.000000041671 -936.741438637895 -0.000000001341 -936.741438637979 -0.000000000084 -936.741438637984 -0.000000000005 -936.741438638 17 9.326355942936e+02 -5.483459551763e+03 1.962245866299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00430821e-01 -1.18060236e-01 1.22544139e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023966768 0.023948541 -0.055341626 0.004889258 -0.000433148 0.017842199 0.010765267 0.004399484 -0.013886969 0.002172149 0.003057703 -0.009078942 0.008562132 -0.009315155 -0.000572457 0.004319499 0.010018344 -0.001641625 -0.010757629 0.001518152 -0.015127789 -0.014680973 0.005619210 -0.013094519 -0.008991891 0.009121307 -0.005283635 0.007068402 0.008702914 0.004838220 -0.029052551 -0.025170738 0.058758012 -0.004303407 0.005810327 -0.005838903 0.001520936 -0.000133818 0.001034389 -0.007368932 -0.001536456 -0.006205818 0.003223163 -0.008239992 0.007257549 -0.003887635 -0.009783257 0.000573701 -0.021330035 0.002519454 0.006554758 -0.000204556 0.000976077 -0.001664157 -0.003030597 0.009082606 -0.013869720 0.003534008 -0.006258997 0.008921041 0.006644137 0.000900694 -0.004355997 0.011476987 -0.001835411 -0.001538058 -0.001639768 -0.003864043 0.013999901 -0.000553757 0.000763987 -0.000732119 0.001368921 -0.003895626 0.001478025 0.003422342 0.000087470 0.001696283 -0.000132926 0.004054906 0.001384924 -0.002391558 -0.003143541 0.000846479 0.003545504 0.001018037 0.001913171 0.004923674 -0.001106593 -0.002981694 0.003912400 -0.001942019 0.003705283 -0.001293867 -0.003270139 0.006828244 0.000725124 0.002508169 -0.001331350 0.005378442 0.002568781 0.004004244 -0.001752752 0.000383873 0.000217834 -0.003684306 -0.001111510 -0.002888630 0.001671275 -0.003925968 0.003123840 -0.002011675 -0.005096934 0.000110038 -0.005571106 -0.001784859 0.005452646 0.000217669 -0.002585926 0.004265248 0.001672600 -0.002353555 0.003277363 0.001863416 0.001257345 -0.002890523 0.005795845 -0.001529699 0.000241138 0.058758012 0.010259109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.751936998345 -936.754190340756 -0.002253342411 -936.754196371039 -0.000006030283 -936.754197676504 -0.000001305466 -936.754318428913 -0.000120752408 -936.754323577127 -0.000005148214 -936.754322284793 0.000001292333 -936.754323906021 -0.000001621228 -936.754323921855 -0.000000015834 -936.754323923387 -0.000000001532 -936.754323923424 -0.000000000037 -936.754323923490 -0.000000000066 -936.754323923 12 9.319601089103e+02 -5.456776034496e+03 1.949211361648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728969 -14.039668 -14.025681 -13.996981 -10.029448 -9.952363 -9.940374 -9.935469 -9.924670 -9.920070 -9.917552 -9.910352 -9.909710 -9.908259 -9.907735 -9.905546 -9.904444 -9.901842 -9.900180 -9.899671 -9.896422 -9.891824 -0.959419 -0.867118 -0.860660 -0.834684 -0.778649 -0.763779 -0.715735 -0.685903 -0.675773 -0.671427 -0.667681 -0.654983 -0.620747 -0.580703 -0.556120 -0.550357 -0.541492 -0.540325 -0.528604 -0.514255 -0.501352 -0.478825 -0.463364 -0.453610 -0.434206 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29.117754 22.045078 22.045733 22.048959 15.960054 15.957495 15.959358 15.957402 15.957862 15.956921 15.955325 15.955880 15.955134 15.956149 15.956017 15.954962 15.956300 15.954546 15.957214 15.955916 15.956256 15.954605 2.322966 2.104546 1.755209 1.943900 1.489838 1.552588 1.512424 1.641321 1.603228 1.605624 1.621274 1.555574 1.576488 1.680366 1.436730 1.426155 1.449528 1.460020 1.585855 1.430358 1.558109 1.268043 1.015198 1.163376 1.282042 1.170845 1.262208 1.306250 1.218097 1.336962 1.342828 1.432490 1.311942 1.195531 1.298579 1.237532 1.198572 2.158291 1.255383 1.335584 1.277606 1.242299 1.239030 1.277648 1.322497 1.377296 1.350538 1.395829 1.344028 1.441750 1.129953 1.353911 1.153745 1.815047 2.362473 1.544019 1.775613 1.353801 1.394359 1.537692 1.505555 2.082209 1.349307 1.228652 1.375349 1.385827 1.533011 1.276851 1.309686 1.281899 1.436924 1.741619 1.446440 1.280801 1.229280 1.149014 1.215820 1.200115 1.282475 1.232524 1.538233 1.212809 1.404077 1.598639 1.471943 1.486145 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2.584531 2.754715 2.688027 2.607058 2.649439 2.644601 2.620596 2.822760 2.908873 2.715909 2.716083 2.736160 2.926242 3.182129 3.497274 3.229571 2.982442 3.401548 3.334566 3.905926 5.005965 57.409646 57.407635 57.394827 57.411751 57.410658 57.408249 57.406334 57.406182 57.410181 57.395175 57.397025 57.391738 57.385663 57.390227 57.394559 57.386144 57.381161 57.381160 80.072282 80.073718 80.071103 105.846359 9.319601089103D+02 PT8239.100S 2017-11-12T04:34:46.000+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 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264926 -0.085466 -0.453551 -0.515824 -0.060377 -0.509841 -0.474631 -0.406966 -0.509540 0.466500 0.285749 -0.360151 -0.471828 -0.232362 -0.221223 -0.246797 0.475690 -0.464503 -0.334855 -0.199004 -0.229303 -0.263991 0.283367 0.250905 0.233473 0.233560 0.253128 0.212087 0.228189 0.233453 0.174342 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13250 0.85923 0.97000 0.85777 1.23999 1.11201 1.03710 0.41799 0.39729 0.27465 1.15948 0.83076 0.84022 0.74314 1.14484 0.89599 0.94741 0.34129 0.05970 0.10332 1.15913 0.83119 0.81853 0.72024 0.96844 1.14511 1.00458 0.14895 0.42597 0.22793 1.15909 0.83120 0.81728 0.74604 0.98098 1.12643 1.02347 0.19210 0.38757 0.23321 1.17438 0.81409 0.73202 0.56664 0.86312 0.83258 0.88561 0.02913 0.01883 0.12811 1.17432 0.81420 0.72683 0.61812 0.86165 0.88165 0.91052 0.08885 0.17403 0.24980 1.17435 0.81411 0.73107 0.67334 0.80813 0.91423 0.90658 0.07657 0.17754 0.20632 1.17436 0.81417 0.73417 0.62988 0.87126 0.80130 0.95116 0.13108 0.09103 0.23347 1.17433 0.81409 0.73017 0.67391 0.92258 0.90120 0.81366 0.20776 0.13575 0.10407 1.17442 0.81397 0.75725 0.39223 0.82991 0.87714 0.87049 0.00323 -0.10018 -0.07002 1.17447 0.81442 0.79178 0.11674 0.85013 0.80335 0.84187 0.09805 0.13949 0.08562 1.17439 0.81403 0.75253 0.55778 0.82174 0.90945 0.88113 0.14721 0.09699 0.20765 1.17439 0.81406 0.75009 0.55512 0.84549 0.89772 0.86954 0.25436 0.09687 0.19617 1.17442 0.81414 0.75528 0.52608 0.83779 0.89573 0.86879 0.20311 0.01650 0.13706 1.17442 0.81415 0.75567 0.51809 0.83001 0.90043 0.87207 0.11753 0.08517 0.15113 1.17442 0.81417 0.75541 0.53365 0.83121 0.91347 0.85705 0.14661 0.14912 0.06784 1.17442 0.81412 0.76789 0.30123 0.80741 0.83569 0.92065 -0.08626 0.09005 -0.10039 1.17434 0.81414 0.74626 0.54314 0.91689 0.83208 0.87996 0.16343 0.21298 0.16660 1.17435 0.81411 0.75159 0.54898 0.90039 0.83017 0.89613 0.02621 0.22127 0.18054 1.17442 0.81417 0.75674 0.51133 0.90015 0.81103 0.89110 -0.00401 0.21221 0.13112 1.17443 0.81412 0.75600 0.53192 0.91226 0.79960 0.88852 0.05272 0.16422 0.12000 1.17440 0.81420 0.75273 0.52603 0.92219 0.81583 0.87222 0.15244 0.18672 0.04462 0.51095 0.21367 0.51321 0.24322 0.51396 0.25952 0.51553 0.24582 0.51287 0.24121 0.51624 0.25851 0.51638 0.25967 0.51266 0.25189 0.51544 0.31817 0.49940 0.22184 0.51144 0.21805 0.51697 0.25884 0.50036 0.21524 0.51608 0.25727 0.51631 0.25886 0.51584 0.25542 0.51626 0.27213 0.50556 0.18687 0.51640 0.26057 0.51600 0.26026 0.51591 0.25758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298538 -0.066155 -0.450073 -0.497362 -0.044514 -0.499970 -0.482248 -0.431884 -0.477515 0.451557 0.284093 -0.362893 -0.453801 -0.228893 -0.218686 -0.242961 0.475203 -0.449814 -0.343753 -0.198249 -0.213776 -0.261384 0.275383 0.243566 0.226516 0.238649 0.245923 0.225251 0.223951 0.235450 0.166389 0.278758 0.270513 0.224192 0.284399 0.226652 0.224833 0.228736 0.211610 0.307564 0.223026 0.223743 0.226513 0.00000 -8.50471518e-01 -1.14497696e-01 1.31103459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1617 -0.2910 3.3323 3.9827 -136.9010 -125.2574 -127.1603 -5.0081 7.3530 -2.7272 -7.1281 4.5155 2.6125 -5.0081 7.3530 -2.7272 65.7931 -23.2227 -9.8233 -42.8101 -60.8907 -28.0250 1.3455 -19.9536 7.3598 -11.2102 -11142.7825 -2193.6975 -1029.8131 3.9649 303.8506 135.8144 368.4474 279.4852 395.7497 -2200.4522 -2088.2764 -518.9159 94.2020 86.3860 -11.9738 0 -936.7543239 7.013E-9 8.592E-6 -5.2995502,3.357184,1.9423662,-3.7233657,5.4667611,-2.0276236 C01 [X(C18H21N3O1)] -0.8504715 -0.1144977 1.3110346 @ 0.000003588 0.000011027 -0.000030056 0.000008555 -0.000005607 -0.000007808 -0.000007802 0.000000016 -0.000012100 0.000001415 -0.000006379 -0.000004730 0.000033270 0.000003592 0.000005644 0.000000797 -0.000009039 -0.000013424 -0.000025769 -0.000001750 0.000006838 -0.000001335 -0.000018331 0.000009147 0.000008031 -0.000004591 0.000016140 0.000006376 0.000002680 0.000007083 -0.000023913 -0.000004490 0.000033093 -0.000001415 -0.000003473 0.000009979 0.000003741 -0.000005039 0.000000893 -0.000000009 -0.000005107 0.000011183 0.000004210 -0.000000538 0.000012259 0.000003476 0.000000253 0.000005608 -0.000010331 0.000012592 -0.000003206 0.000008514 0.000003650 -0.000001666 0.000004173 -0.000004431 -0.000008139 -0.000000040 0.000008989 -0.000001636 0.000001509 0.000001187 0.000003932 0.000004732 0.000009525 -0.000005826 -0.000011363 0.000001704 -0.000015848 -0.000000170 -0.000000896 -0.000005169 -0.000007874 -0.000001558 -0.000005600 -0.000000892 -0.000006987 -0.000001427 -0.000002016 -0.000002876 -0.000001262 -0.000001095 -0.000003416 -0.000010532 -0.000005453 -0.000004207 -0.000011284 -0.000003402 0.000003536 -0.000007891 -0.000001094 0.000002632 -0.000005863 -0.000001492 0.000003668 0.000002691 -0.000002016 -0.000008532 0.000003165 0.000002369 0.000005296 0.000004111 0.000001555 0.000002010 0.000000105 0.000002353 -0.000008046 0.000011762 0.000004179 0.000002535 0.000008307 0.000004824 -0.000001966 0.000014002 0.000004767 0.000011176 0.000000807 -0.000005322 0.000002052 -0.000001644 0.000004067 0.000011059 -0.000001110 -0.000003119 0.000001937 -0.000007506 -0.000000578 0.000006143 -0.000003021 274.21209999999985 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000209548 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5331.inp" -scrdir="/scratch/" chk=000209548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209548 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000057 0.085628 0.026479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.8502358392 262 612 262 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299111 0.000000 2.339035 3.434903 0.000000 2.366758 5.717385 2.342358 0.000000 2.858018 2.476555 1.471308 3.728898 0.000000 3.931103 2.439637 2.544415 4.710941 1.569290 0.000000 4.104329 1.492690 2.547269 4.742413 1.576716 2.475562 0.000000 5.230178 1.494112 3.640537 5.954389 2.468901 1.560542 2.336128 0.000000 5.879397 1.487167 3.663725 5.692077 3.258159 3.158557 2.501685 2.490846 0.000000 6.605478 2.511052 4.432373 6.179095 4.231400 4.525836 3.130969 3.850016 1.526792 0.000000 1.268478 4.760611 1.397984 1.407778 2.505298 3.599100 3.685608 4.868274 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3.202335 3.877192 2.109735 4.969695 4.038191 5.960742 5.213567 6.070439 3.924897 4.683188 4.909286 6.077506 6.248222 6.757554 2.972014 3.739975 2.608145 3.818436 2.691871 4.386846 4.646773 4.076912 2.379355 0.000000 7.280994 2.586368 5.466825 7.480390 4.732973 5.020575 3.234736 3.894116 2.737728 2.162984 6.705714 1.095133 3.424908 2.190709 3.919921 3.452373 8.829759 9.579200 9.615640 10.936908 10.967540 11.583241 5.424771 5.916441 5.466681 3.365767 3.132134 4.225378 4.120621 3.092676 3.777996 5.269997 0.000000 6.782214 4.092628 4.535816 5.603198 4.985576 5.283861 4.452353 5.126922 2.755839 2.179462 5.634808 3.437314 1.098207 3.917171 2.177817 3.441870 6.835935 7.016408 8.079611 8.363078 9.264367 9.406458 6.015681 6.371561 4.878531 5.439188 3.898131 5.208179 6.093670 3.233112 2.390882 3.625366 4.330096 0.000000 3.245688 5.553104 2.455501 1.022234 3.925808 4.808010 4.750759 5.921196 5.269285 5.650582 2.084062 6.730920 5.388094 7.463010 6.282198 7.270422 2.069943 2.521698 3.377037 3.928356 4.514605 4.750441 4.330902 5.396945 4.418055 5.593809 4.383151 6.510620 6.712085 6.133663 4.363203 2.184292 7.178918 4.791982 0.000000 8.950946 4.964326 7.202831 8.805944 6.786274 7.344895 5.272833 6.369146 4.733344 3.447153 8.293008 2.175645 3.915052 1.096094 3.438323 2.179826 10.030924 10.561822 10.901726 11.842872 12.143921 12.590627 7.433377 8.295204 7.691806 5.367091 4.724724 6.679670 6.623691 5.108334 5.574178 6.874249 2.525190 5.013257 8.385195 0.000000 8.531418 5.882224 6.505098 7.256167 6.949482 7.511836 6.085688 7.178469 4.732761 3.451148 7.433413 3.921042 2.179140 3.439318 1.096041 2.179537 8.306554 8.283417 9.552355 9.493146 10.608664 10.599109 7.860403 8.610155 7.267473 6.852769 5.253562 7.330232 7.992999 5.185195 4.728188 5.690779 5.015899 2.504892 6.436243 4.346486 0.000000 9.487393 6.217091 7.622757 8.710433 7.683244 8.342504 6.413446 7.668485 5.467711 3.941578 8.597509 3.445840 3.443364 2.183389 2.181228 1.095856 9.803047 9.996189 10.872257 11.199723 11.981295 12.146544 8.453901 9.403134 8.405790 6.832061 5.590394 7.913049 8.209591 5.899329 5.927677 7.040331 4.361452 4.347730 8.076599 2.514101 2.513303 0.000000 4.909578 7.785922 4.717900 2.636556 6.184156 7.027460 6.983666 8.177545 7.354734 7.548416 4.041940 8.638782 6.977305 9.160861 7.616668 8.700351 2.187828 1.098583 3.452459 2.174157 3.910397 3.442021 6.479895 7.535573 6.538217 7.791464 6.499459 8.705904 8.985261 8.173429 6.398840 4.425005 9.218388 6.266166 2.279276 10.093223 7.468552 9.338994 0.000000 2.191477 7.408849 4.165511 2.747470 5.004234 5.997631 6.196499 7.373093 7.820958 8.419718 2.775561 9.177971 8.575905 10.003896 9.458987 10.139622 2.173963 3.441668 1.091236 3.927760 2.189078 3.458126 4.501993 5.952542 6.071066 6.494089 6.165307 8.210640 7.709857 8.711704 7.158317 4.829371 9.276092 8.218994 3.748811 10.705054 9.782646 10.927230 4.349104 0.000000 6.429968 10.147346 6.905618 4.596032 8.323241 9.204155 9.220462 10.465923 9.815164 9.994018 5.928439 11.022933 9.401908 11.471086 9.925891 10.963041 3.446956 2.169230 3.932396 1.095843 3.435106 2.182320 8.407114 9.551388 8.760355 9.914564 8.747215 11.039201 11.196927 10.646715 8.869309 6.789790 11.585601 8.710852 4.607283 12.353862 9.684889 11.502936 2.492321 5.023528 0.000000 4.700227 9.871649 6.547531 4.661514 7.497379 8.452964 8.650042 9.860524 10.178798 10.677159 5.153825 11.461371 10.650703 12.165796 11.409346 12.146532 3.432649 3.907886 2.164077 3.432449 1.096082 2.177179 7.006320 8.367874 8.424947 8.942533 8.511916 10.663051 10.213054 11.075022 9.440148 7.066225 11.643338 10.213260 5.486296 12.870140 11.570889 12.835466 5.006467 2.509125 4.344973 0.000000 6.369450 11.040793 7.637245 5.360206 8.868230 9.807092 9.924201 11.190353 11.028295 11.355037 6.365372 12.266115 11.013433 12.815286 11.625126 12.517596 3.939827 3.442823 3.455255 2.183580 2.184703 1.095110 8.636047 9.912467 9.554091 10.410743 9.594400 11.889782 11.733670 11.910206 10.160307 7.850574 12.653932 10.435179 5.824692 13.606465 11.548722 13.102610 4.347064 4.363567 2.520567 2.515293 0.000000 C18H21N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:16,22,14,15,20,21,12,13,18,19,6,8,9,7,10,17,5,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,22.1/rA:43O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2s6;s2;s9;s1s3s4;s10;s10;s12;s13;s14s15;s4;s17;s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s13;s4;s14;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4533802 0.1145002 0.0969203 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= 15225 NPrTT= 77553 LenC2= 12532 LenP2D= 38969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.83D-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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -936.358287215771 -936.270286477941 0.088000737830 -936.609124927697 -0.338838449757 -936.605591957899 0.003532969799 -936.688111209149 -0.082519251251 -936.752920346487 -0.064809137338 -936.753883255240 -0.000962908753 -936.754135406342 -0.000252151102 -936.754178776602 -0.000043370260 -936.754240000901 -0.000061224299 -936.754243371018 -0.000003370117 -936.754242673891 0.000000697127 -936.754246572050 -0.000003898159 -936.754246814210 -0.000000242159 -936.754246817376 -0.000000003166 -936.754246817695 -0.000000000320 -936.754246817682 0.000000000013 -936.754246818 17 9.319605079788e+02 -5.456776773391e+03 1.949211782755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.19D+02 7.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.06D+02 2.56D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 3.91D-01 5.20D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.18D-04 8.66D-04. 81 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.50D-08 1.77D-05. 5 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.28D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.73D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.231 15.393 227.038 -8.404 -18.112 152.297 424.461 25.198 419.787 -18.594 -67.754 294.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5400.700S 2017-11-12T04:57:33.000+01:00 -18.72897 -14.03967 -14.02566 -13.99697 -10.02944 -9.95236 -9.94036 -9.93547 -9.92466 -9.92006 -9.91755 -9.91035 -9.90971 -9.90826 -9.90773 -9.90554 -9.90444 -9.90184 -9.90017 -9.89967 -9.89642 -9.89182 -0.95942 -0.86711 -0.86065 -0.83468 -0.77865 -0.76378 -0.71573 -0.68590 -0.67577 -0.67142 -0.66768 -0.65498 -0.62074 -0.58070 -0.55612 -0.55036 -0.54149 -0.54032 -0.52860 -0.51425 -0.50135 -0.47882 -0.46337 -0.45361 -0.43420 -0.43021 -0.41877 -0.40775 -0.40461 -0.39489 -0.39104 -0.39000 -0.38199 -0.37426 -0.37052 -0.36469 -0.36344 -0.35043 -0.34088 -0.33540 -0.32770 -0.32230 -0.31514 -0.31427 -0.31149 -0.30259 -0.30087 -0.29800 -0.29372 -0.26666 -0.22853 -0.22439 -0.22126 -0.21670 -0.21198 -0.18786 -0.17146 -0.04167 -0.04134 -0.03336 -0.03186 0.01858 0.01992 0.05559 0.07226 0.08684 0.08921 0.09412 0.09904 0.10263 0.10756 0.11057 0.11328 0.11629 0.12702 0.12931 0.13499 0.13657 0.14142 0.14217 0.15506 0.15795 0.16070 0.16543 0.16804 0.17717 0.17849 0.18215 0.19458 0.19639 0.20421 0.21414 0.22046 0.22477 0.22943 0.23450 0.24125 0.24839 0.25209 0.26012 0.27213 0.27349 0.27775 0.27787 0.28145 0.28986 0.29359 0.29594 0.30280 0.31335 0.31692 0.32262 0.32775 0.33169 0.33513 0.33617 0.34488 0.34755 0.35195 0.36165 0.36313 0.36660 0.37039 0.37507 0.37772 0.38645 0.39132 0.39379 0.39938 0.40087 0.40467 0.40922 0.41342 0.41790 0.42156 0.43235 0.43453 0.43528 0.44131 0.44419 0.45109 0.45633 0.47117 0.47808 0.48460 0.48923 0.50175 0.51037 0.52089 0.53751 0.55166 0.56701 0.58551 0.59552 0.60193 0.61207 0.61730 0.62685 0.63002 0.64027 0.65048 0.66298 0.66781 0.67492 0.69866 0.70308 0.72523 0.72974 0.75579 0.79110 0.81004 0.81625 0.83373 0.84613 0.86938 0.88037 0.88615 0.90521 0.91033 0.91314 0.91889 0.92277 0.93774 0.95165 0.96757 0.98183 1.00487 1.01221 1.01465 1.02370 1.03506 1.04681 1.07246 1.09034 1.09879 1.10432 1.11365 1.12914 1.13754 1.15208 1.15590 1.16178 1.18246 1.20442 1.22126 1.23194 1.27250 1.29077 1.33610 1.36831 1.37686 1.42939 1.45621 1.49380 1.50588 1.54431 1.63147 1.71172 22.29275 22.31930 22.40044 22.49373 22.53403 22.55142 22.55448 22.56307 22.58700 22.61305 22.63391 22.63815 22.66529 22.67869 22.68121 22.68521 22.77507 22.77587 31.47738 31.51685 31.54665 41.55613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.298662 -0.066090 -0.450273 -0.497414 -0.043931 -0.500050 -0.482447 -0.431853 -0.477557 0.451729 0.284511 -0.363084 -0.453867 -0.228848 -0.218723 -0.242943 0.475187 -0.449804 -0.343809 -0.198253 -0.213771 -0.261395 0.275217 0.243567 0.226467 0.238670 0.245922 0.225241 0.223917 0.235454 0.166368 0.278725 0.270566 0.224181 0.284396 0.226657 0.224835 0.228735 0.211605 0.307555 0.223022 0.223735 0.226512 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 O N N N C C C C C C C C C C C C C C C C C C -0.298662 -0.066090 -0.171548 -0.213018 0.231286 -0.030016 0.002146 0.017304 -0.075735 0.451729 0.284511 -0.092518 -0.229686 -0.002191 0.006112 -0.014208 0.475187 -0.238199 -0.036254 0.024769 0.009964 -0.034883 0.00000 -9.05203685e-01 6.92127530e-01 -1.07561947e+00 2.73231289e+02 1.53931034e+01 2.27038033e+02 -8.40421359e+00 -1.81120451e+01 1.52297024e+02 -11.5320 -10.5138 -5.2201 -0.0010 -0.0004 -0.0004 4.7529 12.8466 25.3740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0969 12.7807 25.2999 40.1038 49.1180 53.2036 79.4149 93.6025 102.5447 159.1016 214.0179 222.6606 228.6421 247.2208 307.8901 327.8707 338.0331 345.4608 390.5258 406.4115 407.3858 416.7659 437.1698 472.3045 510.2264 565.0637 582.0475 584.4540 613.9502 616.2806 636.5804 679.4357 695.2824 700.1607 706.3078 737.6861 749.8231 763.5318 800.5998 804.9276 824.1923 837.1947 855.0352 859.7341 877.3668 906.9063 910.1743 914.1590 944.4190 959.1203 967.2963 980.6454 983.4673 985.8814 990.1090 996.4681 1003.8934 1022.6380 1025.1076 1029.8242 1045.5993 1071.1714 1079.8160 1088.8872 1095.6397 1123.5382 1170.5695 1170.8352 1173.9486 1179.8648 1184.8073 1187.4809 1207.9403 1213.7595 1240.3359 1245.1869 1268.4571 1279.8720 1295.6724 1305.3449 1315.1627 1318.1917 1322.5930 1341.0577 1349.6698 1383.7727 1386.2140 1427.0841 1439.2338 1460.1180 1462.8053 1469.5250 1475.0596 1476.9653 1482.8209 1487.6365 1513.6340 1593.8806 1598.8588 1614.5328 1616.7046 1642.1238 2816.7260 2990.2453 2991.4031 3000.5651 3009.1483 3058.0636 3072.3492 3085.1377 3089.6674 3102.6443 3104.5200 3124.7827 3129.4308 3137.1040 3141.1658 3151.3942 3163.3666 3163.4399 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