Gaussian 09 GINC-KIMIK2020 CBGUSER 000296122 EM64L-G09RevD.01 17-Apr-2018 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 278.20079999999984 0 1 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8105.inp" -scrdir="/scratch/" chk=000296122.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 000296122 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 16 16 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 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 5 5 7 8 9 6 8 19 7 11 23 24 25 10 12 14 13 16 17 26 27 13 15 18 20 28 19 29 21 30 31 32 33 22 34 20 35 22 36 37 1.2222 1.2228 1.4944 1.4584 1.3796 1.4948 1.3025 1.4638 1.5705 1.5375 1.119 1.1076 1.1073 1.4615 1.4365 1.4225 1.4159 1.4072 1.5251 1.1095 1.1075 1.4686 1.3962 1.4091 1.3804 1.0877 1.4027 1.1005 1.3917 1.0944 1.1004 1.0954 1.0956 1.3926 1.0916 1.4127 1.0971 1.4022 1.089 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 1 1 2 4 4 4 7 7 11 3 3 3 6 6 24 3 3 4 3 3 12 8 8 13 6 6 6 17 17 26 9 9 13 10 10 12 9 9 20 12 12 19 10 10 21 11 11 11 31 31 32 13 13 22 5 5 15 14 14 19 16 16 22 18 18 21 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 8 2 19 19 7 11 23 11 23 23 6 24 25 24 25 25 4 10 10 12 14 14 13 16 16 17 26 27 26 27 27 13 15 15 12 18 18 20 28 28 19 29 29 21 30 30 31 32 33 32 33 33 22 34 34 15 20 20 19 35 35 22 36 36 21 37 37 108.3334 127.3608 124.2959 110.4789 124.3762 117.8283 117.7955 105.7233 110.8569 107.5737 112.1122 110.3108 110.0907 102.6089 110.6579 110.6082 112.7161 111.7908 108.4011 112.8506 117.123 130.0253 118.2459 121.2301 120.5237 119.7784 119.5715 120.6501 111.512 109.9456 109.5178 109.5765 109.8632 106.2891 120.2821 118.0525 121.6653 120.2665 118.2414 121.4921 120.009 120.0785 119.9126 120.8785 120.3592 118.7623 120.061 119.2893 120.6497 110.9192 112.0982 111.2784 107.1669 107.4362 107.7163 120.7701 119.8455 119.3845 119.6286 119.5646 120.8068 119.7295 121.14 119.1304 119.7331 120.2066 120.0603 120.5444 119.7568 119.6988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 8 8 8 6 6 1 1 2 2 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 3 3 4 4 3 3 14 14 3 3 12 12 8 8 16 16 8 8 13 13 6 6 6 26 26 26 27 27 27 9 9 15 15 9 9 13 13 10 10 12 12 9 9 28 28 12 12 29 29 10 10 30 30 13 13 34 34 5 5 15 15 16 16 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 6 24 25 6 24 25 4 10 4 10 12 14 12 14 7 11 23 3 10 15 20 15 20 3 24 25 3 24 25 3 24 25 17 26 27 17 26 27 17 26 27 13 16 13 16 13 15 13 15 20 28 20 28 12 18 12 18 21 30 21 30 31 32 33 31 32 33 31 32 33 10 18 10 18 19 29 19 29 22 34 22 34 19 35 19 35 5 20 5 20 22 36 22 36 21 37 21 37 14 35 14 35 18 37 18 37 -0.1783 -120.6582 119.1961 178.7041 58.2242 -61.9215 -0.2843 -179.9428 -179.2091 1.1324 -179.5878 0.6405 -0.8719 179.3564 -0.7297 120.9882 -118.5968 0.6471 -179.7498 179.9881 -0.0215 -0.0032 179.9872 0.515 119.5636 -118.0305 -120.3907 -1.3421 121.0638 116.5337 -124.4177 -2.0118 71.2903 -50.4568 -166.8934 -170.8168 67.4362 -49.0005 -47.6171 -169.3642 74.1991 -0.664 179.4023 179.747 -0.1867 0.1539 -179.8105 179.9273 -0.0371 179.7959 -0.1647 0.0293 -179.9313 0.0236 -179.9635 179.9566 -0.0306 179.9697 -0.0438 0.0366 -179.9769 -56.0815 63.6698 -175.6275 65.8789 -174.3697 -53.6671 -177.6978 -57.9465 62.7562 0.2548 -179.7584 -179.782 0.2047 0.0091 -179.9857 -179.9548 0.0504 0.0069 -179.9813 -179.9801 0.0317 0.007 179.9991 179.9677 -0.0403 -179.9827 0.027 0.0122 -179.9781 -0.0182 179.9766 179.9955 -0.0097 0.0111 -179.9897 179.9993 -0.0014 179.9744 -0.0178 -0.0354 179.9724 -0.0054 179.9953 179.9997 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13203 NPrTT= 68403 LenC2= 11450 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.94D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00337 0.00429 0.00848 0.00976 0.01364 0.01483 0.01618 0.01646 0.01678 0.01732 0.01782 0.01799 0.01865 0.01986 0.02053 0.02064 0.02069 0.02082 0.02091 0.02100 0.02120 0.02126 0.02153 0.02180 0.03717 0.04096 0.04436 0.04486 0.04835 0.05542 0.05654 0.05720 0.07421 0.08102 0.08278 0.08754 0.09708 0.12197 0.15671 0.15810 0.15929 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16110 0.16228 0.19687 0.20028 0.21896 0.22002 0.22378 0.22704 0.22753 0.24534 0.24549 0.24981 0.24997 0.25001 0.25007 0.25101 0.25508 0.27126 0.27962 0.29168 0.30090 0.31616 0.31877 0.32759 0.32862 0.32939 0.32975 0.33140 0.33673 0.33698 0.33945 0.34162 0.34194 0.34316 0.34373 0.34685 0.34737 0.34941 0.35086 0.35561 0.37374 0.37749 0.39733 0.40425 0.41473 0.42996 0.43639 0.43960 0.45188 0.45685 0.46003 0.46732 0.48138 0.49171 0.59919 0.73006 0.94291 RFO step: Lambda=-1.20478569D-07. 1 2 0.00115866 0.00000080 0.00000042 0.00000008 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 2.44953 2.45046 2.80439 2.68887 2.61485 2.84242 2.49022 2.77535 2.97614 2.92330 2.09389 2.09198 2.08844 2.77113 2.72949 2.69593 2.70581 2.67949 2.91298 2.09369 2.09654 2.79719 2.66448 2.69004 2.64236 2.06591 2.66406 2.06386 2.65446 2.06790 2.08463 2.09084 2.08756 2.65674 2.06710 2.67552 2.06511 2.68195 2.06892 2.06972 1.89647 2.20966 2.17671 1.87885 2.15743 2.06159 2.06416 1.85676 1.93739 1.87621 1.97369 1.92709 1.89054 1.78388 1.92810 1.93236 1.95383 1.96701 1.89713 2.00855 2.05455 2.22008 2.07431 2.10631 2.10256 2.08866 2.08378 2.11075 1.96488 1.89368 1.89171 1.92178 1.91965 1.86934 2.08182 2.05719 2.14418 2.09028 2.05568 2.13723 2.10529 2.08979 2.08810 2.10667 2.12487 2.05164 2.09782 2.06040 2.12497 1.92299 1.93796 1.93988 1.88193 1.89679 1.88258 2.11321 2.09835 2.07163 2.07854 2.08230 2.12234 2.07231 2.12790 2.08297 2.08615 2.09943 2.09761 2.10276 2.08705 2.09338 0.02160 -2.06006 2.12060 3.13569 1.05402 -1.04850 -0.01925 3.12454 -3.13398 0.00981 -3.11994 0.02182 -0.01005 3.13170 0.00790 2.16185 -2.05662 0.00653 -3.13750 3.13970 -0.00083 -0.00134 3.14131 -0.01791 2.04556 -2.09259 -2.14900 -0.08553 2.05950 2.01278 -2.20694 -0.06190 1.11504 -1.01647 -3.04071 -3.08285 1.06883 -0.95541 -0.94099 -3.07250 1.18645 -0.00312 3.13687 3.14098 -0.00222 0.00361 -3.14031 -3.13815 0.00112 3.13993 -0.00083 -0.00150 3.14093 -0.00256 3.13981 3.14067 -0.00015 -3.13991 0.00045 0.00005 3.14042 -0.98681 1.09699 -3.09045 1.12874 -3.07064 -0.97490 -3.09834 -1.01454 1.08121 0.00241 -3.13999 -3.13673 0.00405 0.00000 -3.13982 3.13918 -0.00064 0.00029 -3.14087 -3.14050 0.00152 0.00071 -3.14081 3.14147 -0.00006 -3.14129 -0.00079 -0.00140 3.13911 -0.00009 3.14125 -3.14041 0.00093 -0.00034 -3.14146 3.14083 -0.00028 3.14093 -0.00073 0.00042 -3.14123 0.00023 3.14135 -3.14110 0.00001 0.00005 0.00005 -0.00006 0.00005 -0.00007 -0.00002 -0.00008 0.00005 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00003 0.00002 0.00000 0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00013 -0.00014 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00005 -0.00010 -0.00001 0.00011 -0.00006 -0.00006 0.00011 0.00006 0.00002 -0.00009 0.00015 -0.00008 -0.00007 0.00004 0.00003 -0.00007 -0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00005 0.00005 0.00001 -0.00006 0.00008 0.00008 -0.00016 0.00007 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00172 0.00176 0.00176 0.00070 0.00075 0.00074 -0.00141 -0.00037 -0.00041 0.00062 0.00073 0.00056 -0.00044 -0.00062 0.00080 0.00113 0.00107 0.00033 -0.00082 0.00019 0.00021 -0.00020 -0.00017 -0.00152 -0.00169 -0.00162 -0.00168 -0.00184 -0.00178 -0.00182 -0.00198 -0.00191 -0.00016 -0.00020 -0.00016 0.00002 -0.00002 0.00002 0.00004 0.00001 0.00004 -0.00043 -0.00051 0.00075 0.00067 0.00007 0.00009 0.00024 0.00026 0.00001 -0.00003 -0.00017 -0.00021 0.00010 0.00006 0.00018 0.00013 -0.00007 0.00004 -0.00015 -0.00003 -0.00057 -0.00055 -0.00048 -0.00053 -0.00052 -0.00045 -0.00061 -0.00059 -0.00052 0.00009 0.00014 0.00006 0.00011 -0.00018 -0.00011 -0.00015 -0.00009 -0.00005 -0.00002 -0.00010 -0.00006 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00004 -0.00006 0.00008 0.00008 -0.00004 -0.00004 -0.00002 0.00004 -0.00005 0.00000 0.00008 0.00006 0.00010 0.00008 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00001 -0.00011 0.00012 -0.00015 -0.00002 -0.00013 -0.00012 -0.00004 -0.00016 0.00002 0.00003 -0.00006 -0.00004 0.00006 0.00012 0.00007 0.00004 -0.00004 0.00006 -0.00002 0.00009 -0.00005 0.00004 -0.00007 0.00002 0.00006 0.00000 0.00005 0.00000 0.00007 0.00008 0.00006 0.00007 -0.00001 0.00004 0.00005 0.00005 0.00003 0.00002 -0.00011 0.00004 0.00005 -0.00006 0.00008 -0.00004 -0.00004 0.00001 0.00000 -0.00025 0.00028 -0.00013 0.00005 0.00003 -0.00017 0.00005 0.00003 0.00000 0.00005 0.00008 -0.00012 0.00004 0.00009 0.00002 -0.00011 0.00012 -0.00013 0.00001 0.00000 -0.00001 0.00009 -0.00002 0.00000 -0.00006 -0.00008 -0.00001 0.00009 -0.00005 -0.00005 0.00010 0.00005 0.00002 -0.00007 0.00017 -0.00009 -0.00008 0.00003 0.00004 -0.00008 -0.00001 0.00003 0.00000 0.00000 -0.00006 0.00004 0.00004 0.00001 -0.00005 0.00010 0.00010 -0.00021 0.00011 -0.00005 -0.00005 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00177 0.00180 0.00182 0.00072 0.00075 0.00076 -0.00149 -0.00043 -0.00046 0.00060 0.00079 0.00057 -0.00043 -0.00065 0.00077 0.00113 0.00104 0.00040 -0.00078 0.00019 0.00022 -0.00020 -0.00016 -0.00154 -0.00171 -0.00162 -0.00172 -0.00189 -0.00181 -0.00189 -0.00206 -0.00198 -0.00043 -0.00039 -0.00036 -0.00022 -0.00018 -0.00015 -0.00015 -0.00012 -0.00009 -0.00041 -0.00051 0.00080 0.00070 0.00007 0.00008 0.00029 0.00030 0.00002 -0.00002 -0.00020 -0.00024 0.00010 0.00004 0.00019 0.00014 -0.00006 0.00005 -0.00016 -0.00005 -0.00056 -0.00054 -0.00047 -0.00058 -0.00057 -0.00050 -0.00067 -0.00066 -0.00058 0.00008 0.00013 0.00007 0.00013 -0.00019 -0.00012 -0.00019 -0.00011 -0.00005 -0.00002 -0.00011 -0.00007 -0.00001 0.00001 0.00003 0.00005 0.00002 -0.00001 -0.00005 -0.00008 0.00008 0.00008 -0.00004 -0.00004 -0.00002 0.00004 -0.00005 0.00000 0.00008 0.00006 0.00011 0.00009 0.00001 -0.00005 0.00001 -0.00005 2.44954 2.45047 2.80429 2.68899 2.61469 2.84240 2.49009 2.77523 2.97609 2.92314 2.09391 2.09201 2.08838 2.77110 2.72954 2.69605 2.70588 2.67953 2.91293 2.09376 2.09652 2.79728 2.66443 2.69008 2.64229 2.06594 2.66413 2.06386 2.65451 2.06790 2.08470 2.09092 2.08762 2.65680 2.06709 2.67557 2.06516 2.68199 2.06896 2.06974 1.89635 2.20969 2.17676 1.87879 2.15751 2.06155 2.06412 1.85677 1.93739 1.87596 1.97397 1.92696 1.89059 1.78391 1.92793 1.93241 1.95385 1.96701 1.89718 2.00863 2.05443 2.22012 2.07440 2.10634 2.10245 2.08877 2.08365 2.11076 1.96488 1.89367 1.89179 1.92175 1.91965 1.86928 2.08173 2.05718 2.14427 2.09023 2.05563 2.13732 2.10534 2.08982 2.08803 2.10684 2.12478 2.05156 2.09785 2.06044 2.12489 1.92298 1.93799 1.93988 1.88193 1.89672 1.88263 2.11324 2.09836 2.07158 2.07865 2.08240 2.12214 2.07242 2.12785 2.08291 2.08612 2.09941 2.09765 2.10276 2.08706 2.09337 0.02338 -2.05826 2.12242 3.13641 1.05477 -1.04774 -0.02074 3.12411 -3.13444 0.01042 -3.11915 0.02239 -0.01049 3.13106 0.00867 2.16297 -2.05558 0.00694 -3.13828 3.13989 -0.00061 -0.00153 3.14115 -0.01945 2.04385 -2.09421 -2.15072 -0.08742 2.05770 2.01089 -2.20900 -0.06388 1.11461 -1.01686 -3.04107 -3.08307 1.06865 -0.95556 -0.94114 -3.07261 1.18636 -0.00353 3.13636 -3.14141 -0.00152 0.00368 -3.14023 -3.13786 0.00141 3.13995 -0.00085 -0.00170 3.14069 -0.00246 3.13986 3.14086 -0.00001 -3.13997 0.00050 -0.00010 3.14037 -0.98737 1.09645 -3.09092 1.12816 -3.07121 -0.97540 -3.09901 -1.01519 1.08062 0.00249 -3.13986 -3.13666 0.00417 -0.00019 -3.13994 3.13899 -0.00075 0.00024 -3.14089 -3.14061 0.00144 0.00071 -3.14080 3.14150 -0.00001 -3.14127 -0.00079 -0.00145 3.13903 -0.00001 3.14132 -3.14044 0.00089 -0.00036 -3.14142 3.14078 -0.00028 3.14101 -0.00066 0.00054 -3.14114 0.00024 3.14130 -3.14109 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.005544 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.137319e-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 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 5 5 7 8 9 6 8 19 7 11 23 24 25 10 12 14 13 16 17 26 27 13 15 18 20 28 19 29 21 30 31 32 33 22 34 20 35 22 36 37 1.2962 1.2967 1.484 1.4229 1.3837 1.5041 1.3178 1.4687 1.5749 1.5469 1.108 1.107 1.1052 1.4664 1.4444 1.4266 1.4319 1.4179 1.5415 1.1079 1.1094 1.4802 1.41 1.4235 1.3983 1.0932 1.4098 1.0921 1.4047 1.0943 1.1031 1.1064 1.1047 1.4059 1.0939 1.4158 1.0928 1.4192 1.0948 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 1 1 2 4 4 4 7 7 11 3 3 3 6 6 24 3 3 4 3 3 12 8 8 13 6 6 6 17 17 26 9 9 13 10 10 12 9 9 20 12 12 19 10 10 21 11 11 11 31 31 32 13 13 22 5 5 15 14 14 19 16 16 22 18 18 21 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 8 2 19 19 7 11 23 11 23 23 6 24 25 24 25 25 4 10 10 12 14 14 13 16 16 17 26 27 26 27 27 13 15 15 12 18 18 20 28 28 19 29 29 21 30 30 31 32 33 32 33 33 22 34 34 15 20 20 19 35 35 22 36 36 21 37 37 108.6594 126.6039 124.7166 107.6501 123.6118 118.1207 118.2676 106.3845 111.0041 107.4991 113.0842 110.4141 108.32 102.2087 110.4721 110.7161 111.9461 112.7012 108.6974 115.0816 117.7173 127.201 118.8492 120.6827 120.4681 119.6711 119.3917 120.9371 112.5794 108.4999 108.3867 110.1098 109.9879 107.1055 119.2793 117.8681 122.8525 119.7641 117.7819 122.454 120.6242 119.7364 119.6394 120.7034 121.746 117.5505 120.1962 118.0521 121.7517 110.1792 111.0369 111.1471 107.8265 108.6779 107.8642 121.0778 120.2267 118.6955 119.0918 119.3068 121.6014 118.7347 121.92 119.3453 119.5278 120.2882 120.184 120.4793 119.5792 119.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 8 8 8 6 6 1 1 2 2 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 3 3 4 4 3 3 14 14 3 3 12 12 8 8 16 16 8 8 13 13 6 6 6 26 26 26 27 27 27 9 9 15 15 9 9 13 13 10 10 12 12 9 9 28 28 12 12 29 29 10 10 30 30 13 13 34 34 5 5 15 15 16 16 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 6 24 25 6 24 25 4 10 4 10 12 14 12 14 7 11 23 3 10 15 20 15 20 3 24 25 3 24 25 3 24 25 17 26 27 17 26 27 17 26 27 13 16 13 16 13 15 13 15 20 28 20 28 12 18 12 18 21 30 21 30 31 32 33 31 32 33 31 32 33 10 18 10 18 19 29 19 29 22 34 22 34 19 35 19 35 5 20 5 20 22 36 22 36 21 37 21 37 14 35 14 35 18 37 18 1.2379 -118.0328 121.5014 179.6618 60.3911 -60.0746 -1.1029 179.023 -179.5637 0.5622 -178.7594 1.2501 -0.576 179.4334 0.4526 123.8646 -117.8357 0.3744 -179.7655 179.8918 -0.0476 -0.0766 179.984 -1.0259 117.2021 -119.8963 -123.1287 -4.9007 118.0009 115.3239 -126.4481 -3.5466 63.8872 -58.2392 -174.2196 -176.6341 61.2395 -54.7409 -53.9147 -176.0411 67.9785 -0.1785 179.7295 -180.0353 -0.1273 0.2067 -179.9265 -179.8027 0.0641 179.9046 -0.0474 -0.0858 179.9622 -0.1465 179.8979 179.9469 -0.0087 -179.9037 0.0258 0.0031 179.9326 -56.54 62.8529 -177.0698 64.6722 -175.935 -55.8576 -177.5217 -58.1288 61.9485 0.1383 -179.9083 -179.7215 0.2319 0.0001 -179.8985 179.8617 -0.0369 0.0168 -179.9589 -179.9374 0.0869 0.0408 -179.9553 179.9929 -0.0033 -179.9829 -0.045 -0.0802 179.8578 -0.0053 179.9801 -179.9321 0.0533 -0.0195 -179.9923 179.9566 -0.0162 179.9622 -0.0416 0.0243 -179.9794 0.0134 179.9861 -179.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162529 0.000000 6.303439 6.295547 0.000000 8.545717 8.286725 2.301920 0.000000 1.222179 1.222782 5.635638 7.781631 0.000000 8.570601 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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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 1.13258 0.85895 0.98022 0.90424 1.23902 1.05813 1.05701 0.35571 0.24964 0.36176 1.13258 0.85896 0.98002 0.90368 1.31395 0.98503 1.05573 0.40179 0.20733 0.36119 1.15920 0.83097 0.82079 0.74346 0.97263 0.95083 1.15217 0.10596 0.13678 0.42513 1.15976 0.83028 0.87857 0.77817 1.05433 0.95732 0.90225 0.18582 0.05555 0.26749 1.15948 0.83053 0.89932 0.55822 1.03302 0.96791 0.98808 0.18650 0.05460 0.29669 1.17441 0.81401 0.73477 0.60212 0.87412 0.78143 0.92529 0.04420 0.03651 0.18085 1.17433 0.81416 0.73257 0.66392 0.84994 0.82205 0.95797 0.09736 0.10674 0.21848 1.17446 0.81370 0.78037 0.31344 0.86261 0.88158 0.80259 0.13523 0.06980 0.19883 1.17434 0.81380 0.76417 0.35519 0.84151 0.95828 0.78902 0.04435 -0.12177 0.18098 1.17425 0.81375 0.75074 0.45940 0.92870 0.90811 0.80691 -0.27770 -0.02142 0.21755 1.17430 0.81422 0.72958 0.60438 0.87462 0.90752 0.87955 0.07149 0.18297 0.15715 1.17423 0.81374 0.74539 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0.23950 0.51508 0.27686 0.51493 0.26512 0.51954 0.24861 0.50589 0.20966 0.51784 0.24149 0.51731 0.24481 -5.7350 1.1475 0.2641 5.8546 -163.5035 -105.8788 -129.3444 -7.6508 1.5368 1.9319 -30.5946 27.0301 3.5645 -7.6508 1.5368 1.9319 -183.5898 -43.7156 4.4324 -18.8281 -11.7120 7.0382 14.8211 8.0245 2.7854 -1.5069 -8284.9205 -2755.7690 -224.2774 -3.2677 25.1190 172.5142 33.8804 -43.1845 5.7156 -1632.9669 -1154.3522 -598.9839 6.4561 -18.6772 28.0043 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 0 278.20079999999984 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285313 0.000000 6.377637 6.370000 0.000000 8.638350 8.372223 2.313183 0.000000 1.296233 1.296730 5.658028 7.821307 0.000000 8.619037 8.749805 2.381417 1.504146 7.997716 0.000000 7.166916 7.528091 1.484021 2.465606 6.656381 1.574904 0.000000 7.447196 7.069834 1.422890 1.317767 6.567426 2.280555 2.361804 0.000000 5.020506 5.016870 1.383717 3.619865 4.274343 3.742185 2.562395 2.486344 0.000000 7.341427 6.519724 2.473046 2.494717 6.281594 3.720898 3.737252 1.466421 2.897474 0.000000 9.548749 9.767759 3.551268 2.514661 8.986920 1.546944 2.604575 3.424346 4.831802 4.762465 0.000000 4.822590 4.179640 2.435077 4.202107 3.783586 4.755960 3.850697 2.892604 1.444382 2.519034 5.854448 0.000000 6.161975 5.138326 2.837062 3.754165 5.019601 4.740475 4.307919 2.505870 2.523588 1.431853 5.818571 1.480210 0.000000 4.171557 4.796338 2.442246 4.749014 3.763346 4.483755 2.996918 3.779082 1.426623 4.323983 5.444328 2.492221 3.836130 0.000000 3.645095 2.769667 3.704461 5.607573 2.481473 6.076640 5.005884 4.301389 2.445038 3.824896 7.142198 1.409982 2.538394 2.826893 0.000000 8.620783 7.580365 3.768386 2.964874 7.497614 4.430393 4.849175 2.490346 4.315069 1.417925 5.305181 3.826266 2.479559 5.741386 5.016174 0.000000 10.981673 11.051073 4.776610 3.067526 10.348446 2.569122 3.979853 4.274025 6.123956 5.446044 1.541482 6.997206 6.697692 6.876985 8.351733 5.616355 0.000000 6.569176 5.074442 4.260206 4.935731 5.313530 6.067969 5.727683 3.791897 3.842154 2.444720 7.099103 2.545352 1.423507 5.035847 3.009030 2.824639 7.853697 0.000000 2.373123 2.375351 4.189404 6.367527 1.468651 6.532388 5.216093 5.130941 2.805704 4.968798 7.543669 2.450578 3.825084 2.421416 1.409762 6.261970 8.891402 4.418301 0.000000 2.774138 3.654282 3.717755 6.025528 2.489404 5.869282 4.395087 4.939789 2.454131 5.188018 6.813110 2.871600 4.351199 1.398275 2.466537 6.583392 8.249993 5.277158 1.415827 0.000000 8.896381 7.522300 4.919899 4.368427 7.679833 5.824308 6.134029 3.781242 5.184039 2.446871 6.680921 4.340467 2.860572 6.585957 5.257251 1.404682 6.956378 2.452512 6.623895 7.209724 0.000000 7.962617 6.371157 5.110803 5.181592 6.696966 6.518201 6.497204 4.283685 4.986600 2.817320 7.465733 3.831744 2.463537 6.282601 4.414492 2.439748 7.966322 1.405884 5.823338 6.641678 1.419226 0.000000 9.190310 9.375629 3.106020 2.119550 8.605691 1.108037 2.219330 2.989393 4.412964 4.358286 2.167562 5.431800 5.401890 5.071250 6.731824 4.957433 2.748514 6.698004 7.153651 6.447388 6.340895 7.093960 0.000000 7.082492 7.629399 2.139394 3.211495 6.684837 2.238082 1.107028 3.101533 2.905355 4.394801 2.627282 4.238078 4.844103 3.021613 5.259044 5.527095 4.155973 6.246998 5.300544 4.355005 6.777324 7.078342 3.006804 0.000000 7.074871 7.635022 2.141028 3.236136 6.684063 2.246132 1.105156 3.126026 2.906373 4.425106 3.350868 4.251790 4.869232 3.004512 5.269250 5.562509 4.629702 6.274974 5.299969 4.342217 6.813850 7.111826 2.388822 1.797574 0.000000 9.232961 9.381896 3.504281 2.732137 8.644352 2.169841 2.840476 3.380685 4.649940 4.566860 1.107934 5.570208 5.529037 5.289666 6.809055 5.129908 2.185881 6.757288 7.235567 6.584347 6.430999 7.141596 3.076277 2.586015 3.793588 0.000000 9.639815 10.110464 4.038322 3.457760 9.218591 2.169472 2.787208 4.236865 5.210802 5.642863 1.109443 6.398503 6.576243 5.548361 7.598386 6.315023 2.185449 7.917189 7.808485 6.904785 7.694170 8.400434 2.534797 2.557886 3.292679 1.783668 0.000000 4.830338 5.766861 2.685776 4.830049 4.645534 4.221590 2.647721 4.108460 2.185772 4.949657 5.058758 3.480136 4.707731 1.093234 3.920108 6.339661 6.542145 5.992646 3.415499 2.159231 7.325994 7.171250 4.728206 2.493613 2.456479 5.009021 4.958221 0.000000 3.935961 2.388079 4.617149 6.307721 2.647800 6.946406 5.990613 4.990477 3.455314 4.224055 8.010023 2.191187 2.805312 3.917540 1.092149 5.206130 9.139295 2.719332 2.145812 3.433036 5.150619 4.071604 7.600395 6.274281 6.289658 7.636680 8.542171 5.010727 0.000000 9.501407 8.591164 4.083461 2.616431 8.427937 4.116164 4.881808 2.670507 4.910253 2.160402 4.844921 4.678836 3.454674 6.309341 5.956699 1.094284 4.885565 3.918439 7.129043 7.296176 2.188236 3.445482 4.546637 5.580148 5.615982 4.774425 5.908483 6.758539 6.235894 0.000000 11.063925 10.904609 4.760638 2.706756 10.317360 2.794934 4.286879 3.949909 6.103153 4.907371 2.183175 6.772758 6.249766 7.048803 8.161482 4.838152 1.103136 7.280879 8.863330 8.387406 6.119449 7.229272 3.043325 4.607405 5.025476 2.556637 3.100319 6.879322 8.849816 4.002950 0.000000 11.447097 11.586376 5.222301 3.509952 10.848971 2.859159 4.300286 4.768535 6.592425 5.986505 2.196546 7.524535 7.253686 7.288574 8.883545 6.146648 1.106427 8.429792 9.384252 8.683713 7.499905 8.537880 2.586703 4.615465 4.715536 3.110096 2.527660 6.880113 9.696485 5.372247 1.785607 0.000000 11.670329 11.789639 5.632098 4.044959 11.072843 3.530190 4.795204 5.183501 6.929514 6.307549 2.196624 7.810433 7.529518 7.613302 9.133662 6.436690 1.104687 8.658027 9.636055 8.964596 7.728330 8.746439 3.782549 4.760406 5.478777 2.515447 2.552868 7.232022 9.919836 5.694334 1.793813 1.787287 0.000000 5.973478 4.234316 4.917780 5.901906 4.682343 6.928722 6.401443 4.688068 4.216607 3.445375 7.972945 2.785124 2.188762 5.196428 2.694833 3.918205 8.824082 1.093861 4.051858 5.142169 3.433878 2.156350 7.567121 6.849717 6.874091 7.595347 8.725342 6.236741 2.038490 5.012167 8.301971 9.406463 9.616392 0.000000 2.430659 3.978459 4.620684 6.930876 2.690348 6.607558 5.065764 5.919188 3.456895 6.259029 7.471835 3.963865 5.443734 2.182951 3.445775 7.661557 8.955186 6.341480 2.171476 1.092811 8.302517 7.716853 7.135682 4.898751 4.878672 7.265295 7.421359 2.516830 4.312216 8.347327 9.191261 9.352743 9.625393 6.140578 0.000000 9.960113 8.509893 5.895300 5.037475 8.729687 6.534719 7.022090 4.661847 6.250717 3.441199 7.291930 5.435293 3.955383 7.661160 6.329684 2.173256 7.359870 3.443003 7.706113 8.304303 1.094828 2.185244 6.988031 7.675898 7.714376 7.063330 8.350289 8.372146 6.161996 2.532757 6.422328 7.878601 8.082233 4.332457 9.397108 0.000000 8.445214 6.639182 6.178325 6.257907 7.153799 7.609977 7.580988 5.378933 5.960988 3.912562 8.537192 4.710298 3.450488 7.197288 5.062525 3.432269 8.995117 2.167081 6.460597 7.418910 2.182987 1.095248 8.172912 8.145290 8.179270 8.186306 9.482285 8.133223 4.509798 4.356092 8.217681 9.571442 9.751206 2.471759 8.467918 2.516340 0.000000 0.4377310 0.1821594 0.1305430 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= 240 240 240 241 241 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= 13203 NPrTT= 68403 LenC2= 11432 LenP2D= 36707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -969.742398160218 -969.723837574127 0.018560586091 -970.092299505107 -0.368461930980 -970.094558840877 -0.002259335771 -970.183226786438 -0.088667945560 -970.189431001434 -0.006204214996 -970.190023664798 -0.000592663364 -970.190052426861 -0.000028762063 -970.190156764665 -0.000104337804 -970.190160987497 -0.000004222832 -970.190245617104 -0.000084629607 -970.190245472012 0.000000145092 -970.190245899490 -0.000000427478 -970.190246210648 -0.000000311158 -970.190246237165 -0.000000026517 -970.190246244025 -0.000000006860 -970.190246244501 -0.000000000477 -970.190246244579 -0.000000000077 -970.190246244545 0.000000000034 -970.190246245 19 9.664154102235e+02 -5.633548280344e+03 2.009802915273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25631350e+00 4.51457158e-01 1.03892888e-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 8 8 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 0.052657602 0.083115676 0.002142072 0.034799177 -0.091416636 -0.007771766 -0.010946564 -0.006436171 0.000157179 -0.018414086 -0.008923575 0.001070839 -0.070625282 0.006300698 0.004506208 0.008977475 -0.000704260 0.002985626 0.007805548 -0.002907288 0.003008453 0.018002328 0.023649567 0.001067807 -0.006687874 0.000922121 0.000923351 -0.008908080 0.006350983 0.000335544 -0.001472613 0.001457723 -0.002232260 -0.003096811 0.002235783 0.000249602 0.004416500 0.006203146 0.000126549 -0.011522695 -0.001046339 0.000580424 0.011848729 -0.008165046 -0.001210362 -0.011460284 0.001431705 0.000669766 -0.005942972 -0.005393091 -0.003100517 0.007645118 -0.001996513 -0.000510538 -0.013024262 0.002470057 0.000938790 0.018154407 0.005837922 -0.000766347 -0.007623642 -0.007138341 0.000050574 0.007329309 -0.010013588 -0.001041725 0.001521157 -0.000577008 -0.007383129 -0.000589416 -0.001284792 -0.000062818 0.001368767 -0.000614927 -0.000987066 0.002103378 -0.000704871 0.002559918 0.000580121 0.001134975 0.001798278 -0.002128447 0.003099156 0.000390155 0.000392700 0.007184604 0.000369911 0.000369578 0.002136750 0.000126765 0.001373191 -0.002628660 0.000335248 -0.001726499 0.003929168 0.005847599 -0.003621284 0.002585118 -0.004691655 0.000199654 -0.002133160 -0.000097503 -0.000772661 -0.002348747 -0.000095834 -0.002462717 -0.003121625 -0.000050262 0.001481448 -0.002490514 -0.000238873 0.091416636 0.015868391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.207727959810 -970.207738528385 -0.000010568576 -970.207737352710 0.000001175676 -970.207738769995 -0.000001417286 -970.207738806278 -0.000000036283 -970.207738811269 -0.000000004991 -970.207738812922 -0.000000001653 -970.207738813302 -0.000000000380 -970.207738813339 -0.000000000037 -970.207738813334 0.000000000005 -970.207738813 10 9.655750238510e+02 -5.608380982961e+03 1.997749212923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786925 -18.786905 -14.198669 -14.073004 -13.995927 -9.990858 -9.988514 -9.968592 -9.963601 -9.950609 -9.950549 -9.947856 -9.942349 -9.940255 -9.937961 -9.936382 -9.928226 -9.926965 -9.925627 -9.923942 -9.908744 -9.886082 -1.094596 -0.947170 -0.938961 -0.849427 -0.814657 -0.802378 -0.748313 -0.738597 -0.727959 -0.703313 -0.685559 -0.678096 -0.645550 -0.611870 -0.593633 -0.584539 -0.562056 -0.550708 -0.538340 -0.523845 -0.502594 -0.480584 -0.469882 -0.463536 -0.457124 -0.453863 -0.432028 -0.430657 -0.423093 -0.412975 -0.408411 -0.404716 -0.397533 -0.394419 -0.388963 -0.382782 -0.374368 -0.359355 -0.349390 -0.345365 -0.335730 -0.324208 -0.320739 -0.317152 -0.312203 -0.302037 -0.284201 -0.277049 -0.255997 -0.246609 -0.241439 -0.234326 -0.231705 -0.226682 -0.194884 -0.126848 -0.094033 -0.080562 -0.046495 -0.023501 0.009604 0.051675 0.056772 0.064893 0.068892 0.079938 0.087033 0.095179 0.102240 0.111939 0.117509 0.118155 0.123053 0.125857 0.135239 0.139989 0.145028 0.148072 0.154512 0.158415 0.167760 0.171880 0.173874 0.180142 0.186303 0.186981 0.195645 0.201314 0.213021 0.214298 0.222528 0.231077 0.234377 0.246356 0.250176 0.255381 0.260294 0.263548 0.266130 0.269553 0.277328 0.286283 0.288966 0.294064 0.297680 0.299194 0.305240 0.314398 0.317770 0.322920 0.328236 0.336302 0.338603 0.347584 0.348341 0.352845 0.355569 0.361981 0.371418 0.375506 0.379775 0.387461 0.388940 0.396034 0.410062 0.415883 0.420892 0.424910 0.437214 0.440732 0.456140 0.463435 0.468434 0.481075 0.484805 0.489624 0.490391 0.509822 0.523476 0.527502 0.533797 0.547482 0.555444 0.558324 0.580613 0.584376 0.591080 0.599084 0.603788 0.609761 0.631711 0.653004 0.663873 0.673438 0.677849 0.690588 0.694152 0.722717 0.733553 0.742301 0.765747 0.768697 0.784063 0.813399 0.841015 0.858473 0.863812 0.906769 0.908941 0.917482 0.926924 0.944491 0.959724 0.968568 0.980820 0.984977 0.997350 1.009287 1.013360 1.029980 1.056802 1.057450 1.077130 1.093798 1.113142 1.124021 1.128138 1.137555 1.161769 1.172958 1.193731 1.217579 1.231151 1.237359 1.260100 1.270129 1.338976 1.364978 1.376814 1.401321 1.429727 1.485355 1.497495 1.561951 1.609734 1.766226 22.237904 22.437240 22.489305 22.504414 22.553535 22.568994 22.572094 22.603032 22.622324 22.630666 22.652111 22.662256 22.685217 22.711384 22.734036 22.760389 22.785528 31.359028 31.507476 31.585940 41.461701 41.571749 29.116582 29.117435 22.046887 22.043992 22.046214 15.952463 15.954064 15.953438 15.957313 15.952852 15.958238 15.953430 15.952256 15.953797 15.952533 15.953847 15.955265 15.954077 15.955369 15.953986 15.957981 15.957353 2.484688 1.794713 2.812508 1.784591 1.654676 1.594750 1.609208 1.667738 1.709166 1.554289 1.684029 1.624517 1.933413 1.457064 1.544921 1.729086 1.652052 1.550751 1.501205 1.221663 1.659818 2.194769 1.398160 1.231757 1.641432 1.365087 1.900026 1.370209 1.489370 1.280724 1.767852 1.299106 1.287923 1.389582 1.038635 1.484561 1.337146 1.164660 1.352202 1.171831 1.163216 1.456157 1.478122 1.375706 1.234262 1.121418 1.159987 1.270387 2.406018 2.379717 1.306927 1.272389 1.911556 2.563644 1.698755 2.445920 1.475511 1.488102 1.736714 1.669861 1.802400 1.668025 1.924260 1.252712 1.809559 1.392033 1.844646 1.547361 1.466408 1.602955 1.431569 1.252044 1.345137 1.471691 1.850619 1.155215 1.563914 1.444112 1.670396 1.839675 1.136233 2.034984 1.670192 1.620507 1.631287 1.321622 1.426942 1.356409 1.195941 1.321543 1.742333 1.724165 1.397069 1.805359 1.559725 1.294263 1.657169 1.364549 1.539753 1.924429 1.627173 1.672353 1.567827 1.653244 1.559626 1.899605 1.922658 1.408687 1.413110 1.853241 1.845506 1.599785 1.711846 1.645397 1.552532 1.484742 1.511759 1.676374 2.152972 2.171616 2.218243 1.724566 1.599159 2.260447 2.362960 2.617362 1.991512 1.954122 2.179132 1.816700 2.232966 2.167663 1.718779 1.973926 2.295037 1.961735 2.432615 2.174375 2.306362 1.998371 2.297219 2.340549 1.873884 2.141694 2.721093 2.622961 2.237077 2.062111 2.128580 2.679579 2.812328 2.675798 2.565306 2.583276 2.277220 2.582288 2.230127 2.448539 1.956854 2.287495 2.305473 2.304702 2.455419 2.302569 2.295132 2.581726 2.913064 2.741344 2.879931 2.883741 2.921680 2.847814 2.752432 2.764529 2.834673 2.861909 2.889521 2.890742 2.788837 2.834311 2.628211 2.850649 2.817704 2.644005 2.697242 2.771140 2.908932 2.905785 2.733611 2.858052 2.825166 2.719038 2.919469 2.896089 2.850828 2.897689 2.870800 3.880658 2.897436 3.071574 3.009915 3.849692 3.115648 4.828998 4.090754 5.361363 57.411828 57.405993 57.417031 57.411300 57.403921 57.402583 57.405605 57.415366 57.403399 57.393752 57.374924 57.401361 57.401756 57.398568 57.397392 57.387964 57.379294 80.066787 80.070094 80.067934 105.851838 105.838106 9.655750238510D+02 PT3263.700S 2018-04-17T21:45:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 -0.197250 -0.200268 -0.297916 -0.069545 0.025655 -0.167703 -0.437516 -0.032606 0.200140 0.239700 -0.395771 0.287201 0.325774 -0.308208 -0.561686 -0.386450 -0.706151 -0.365516 0.344835 -0.432423 -0.235387 -0.254507 0.236249 0.244906 0.243735 0.221132 0.202384 0.259817 0.267732 0.275814 0.250972 0.208057 0.219951 0.231851 0.284450 0.240669 0.237881 0.00000 -9.99086 -9.98851 -9.96859 -9.96360 -9.95061 -9.95055 -9.94786 -9.94235 -9.94025 -9.93796 -9.93638 -9.92823 -9.92696 -9.92563 -9.92394 -9.90874 -9.88608 -1.09460 -0.94717 -0.93896 -0.84943 -0.81466 -0.80238 -0.74831 -0.73860 -0.72796 -0.70331 -0.68556 -0.67810 -0.64555 -0.61187 -0.59363 -0.58454 -0.56206 -0.55071 -0.53834 -0.52385 -0.50259 -0.48058 -0.46988 -0.46354 -0.45712 -0.45386 -0.43203 -0.43066 -0.42309 -0.41297 -0.40841 -0.40472 -0.39753 -0.39442 -0.38896 -0.38278 -0.37437 -0.35936 -0.34939 -0.34537 -0.33573 -0.32421 -0.32074 -0.31715 -0.31220 -0.30204 -0.28420 -0.27705 -0.25600 -0.24661 -0.24144 -0.23433 -0.23170 -0.22668 -0.19488 -0.12685 -0.09403 -0.08056 -0.04650 -0.02350 0.00960 0.05167 0.05677 0.06489 0.06889 0.07994 0.08703 0.09518 0.10224 0.11194 0.11751 0.11815 0.12305 0.12586 0.13524 0.13999 0.14503 0.14807 0.15451 0.15842 0.16776 0.17188 0.17387 0.18014 0.18630 0.18698 0.19564 0.20131 0.21302 0.21430 0.22253 0.23108 0.23438 0.24636 0.25018 0.25538 0.26029 0.26355 0.26613 0.26955 0.27733 0.28628 0.28897 0.29406 0.29768 0.29919 0.30524 0.31440 0.31777 0.32292 0.32824 0.33630 0.33860 0.34758 0.34834 0.35284 0.35557 0.36198 0.37142 0.37551 0.37977 0.38746 0.38894 0.39603 0.41006 0.41588 0.42089 0.42491 0.43721 0.44073 0.45614 0.46343 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13275 0.85884 0.98972 0.92889 1.22152 1.01369 1.05260 0.37795 0.26596 0.38057 1.13275 0.85885 0.98950 0.92840 1.29836 0.93853 1.05164 0.42097 0.22631 0.38026 1.15917 0.83098 0.82182 0.72907 0.97700 0.96265 1.15263 0.10249 0.11634 0.42133 1.15984 0.83018 0.88398 0.80080 1.03686 0.94968 0.90153 0.18604 0.06777 0.27187 1.15965 0.83048 0.89213 0.64979 1.00318 0.94100 0.96685 0.17357 0.05517 0.31639 1.17441 0.81400 0.73385 0.60495 0.86820 0.78332 0.92846 0.04947 0.03881 0.18476 1.17433 0.81415 0.73284 0.66415 0.85193 0.82188 0.96054 0.09823 0.10125 0.22248 1.17443 0.81372 0.77981 0.30138 0.86780 0.88643 0.80259 0.12465 0.07698 0.19953 1.17435 0.81381 0.76286 0.36565 0.83647 0.95628 0.78998 0.04134 -0.12149 0.18357 1.17429 0.81376 0.74966 0.48109 0.92202 0.90500 0.79989 -0.27433 -0.01896 0.22047 1.17432 0.81422 0.72877 0.61182 0.86895 0.90237 0.87986 0.07324 0.17469 0.16121 1.17427 0.81377 0.74449 0.48427 0.92202 0.89331 0.81080 -0.16488 -0.19235 0.22942 1.17434 0.81376 0.75033 0.46392 0.91161 0.91814 0.77570 -0.22175 -0.12216 0.21807 1.17429 0.81406 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 -0.222488 -0.225567 -0.273483 -0.088557 0.011795 -0.180227 -0.441775 -0.027311 0.197163 0.227102 -0.389456 0.284888 0.318050 -0.307656 -0.554412 -0.379054 -0.689345 -0.366368 0.390587 -0.432507 -0.236433 -0.243814 0.238836 0.248582 0.247357 0.213615 0.199562 0.259279 0.278039 0.278041 0.250053 0.203263 0.215717 0.234007 0.289275 0.237718 0.235525 0.00000 -2.43949356e+00 4.58662848e-01 1.09019798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2006 1.1658 0.2771 6.3153 -167.5795 -105.4168 -130.0483 -7.8510 1.5284 2.0428 -33.2313 28.9314 4.2999 -7.8510 1.5284 2.0428 -211.0031 -46.5621 4.2565 -20.4224 -15.7569 7.0115 13.6436 7.7682 2.8015 -1.5107 -8562.3883 -2762.8819 -222.6757 -47.6491 19.9184 146.3815 36.3178 -48.5158 5.9959 -1656.5326 -1181.9216 -604.6660 7.8036 -20.2756 18.9435 0 -970.2077388 7.583E-9 3.358E-5 -24.7066447,21.5097755,3.1968692,-5.8370112,1.1363281,1.5187406 C01 [X(C17H15N3O2)] -2.4394936 0.4586628 0.1090198 @ 0.000011159 0.000051335 0.000018906 0.000002921 -0.000046161 0.000013231 0.000129680 0.000061459 0.000051622 0.000044975 -0.000021533 0.000036317 0.000037669 0.000000984 -0.000071487 0.000012877 0.000019377 -0.000066503 0.000017298 -0.000051354 0.000038271 -0.000166075 0.000005654 -0.000077378 -0.000146570 -0.000018058 0.000024911 0.000022929 0.000042677 0.000006857 -0.000022665 -0.000009589 0.000051881 0.000053619 -0.000003207 -0.000011951 0.000017913 -0.000003679 -0.000007128 0.000053818 0.000010653 -0.000008684 -0.000002368 0.000034430 0.000006097 -0.000006008 0.000011551 0.000013647 0.000021153 0.000000353 0.000004901 -0.000004590 0.000003082 -0.000002089 -0.000035360 0.000005072 0.000010650 -0.000018769 -0.000010780 -0.000000987 -0.000012133 -0.000015642 -0.000001678 0.000008745 -0.000013671 -0.000005219 0.000003681 -0.000021277 0.000017942 0.000008879 -0.000013333 -0.000016304 -0.000004388 -0.000006185 -0.000017593 0.000005706 -0.000004511 -0.000010434 -0.000001187 -0.000005438 -0.000001217 0.000000101 0.000010718 -0.000003031 -0.000002523 0.000013180 -0.000003194 -0.000003942 -0.000005824 0.000000722 -0.000002881 -0.000021795 -0.000000093 -0.000007102 0.000002652 0.000025753 -0.000010467 0.000002637 -0.000007066 -0.000006685 -0.000005052 -0.000003606 0.000001868 0.000010629 -0.000003759 -0.000005808 -0.000004068 -0.000000874 0.000004532 -0.000005286 -0.000001435 278.20079999999984 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000296122 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8715.inp" -scrdir="/scratch/" chk=000296122-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 000296122 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 16 16 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 15.9949146 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000044 0.050071 0.016424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.393068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.8490504021 250 588 250 77 77 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 0 278.20079999999984 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285313 0.000000 6.377637 6.370000 0.000000 8.638349 8.372223 2.313183 0.000000 1.296233 1.296730 5.658028 7.821307 0.000000 8.619037 8.749805 2.381417 1.504145 7.997716 0.000000 7.166916 7.528091 1.484021 2.465606 6.656380 1.574904 0.000000 7.447195 7.069835 1.422890 1.317767 6.567426 2.280555 2.361804 0.000000 5.020506 5.016870 1.383717 3.619864 4.274343 3.742185 2.562395 2.486344 0.000000 7.341426 6.519724 2.473046 2.494717 6.281593 3.720898 3.737252 1.466421 2.897474 0.000000 9.548748 9.767759 3.551268 2.514661 8.986920 1.546944 2.604575 3.424345 4.831802 4.762465 0.000000 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6.532388 5.216093 5.130941 2.805704 4.968798 7.543670 2.450577 3.825084 2.421416 1.409761 6.261969 8.891401 4.418301 0.000000 2.774138 3.654282 3.717756 6.025528 2.489404 5.869282 4.395088 4.939789 2.454132 5.188018 6.813110 2.871600 4.351200 1.398276 2.466537 6.583392 8.249993 5.277158 1.415827 0.000000 8.896380 7.522300 4.919899 4.368427 7.679832 5.824308 6.134029 3.781241 5.184038 2.446870 6.680920 4.340467 2.860572 6.585956 5.257251 1.404681 6.956378 2.452512 6.623894 7.209724 0.000000 7.962617 6.371158 5.110803 5.181592 6.696966 6.518201 6.497204 4.283685 4.986600 2.817320 7.465733 3.831745 2.463537 6.282601 4.414492 2.439748 7.966322 1.405884 5.823338 6.641679 1.419225 0.000000 9.190310 9.375629 3.106020 2.119549 8.605691 1.108037 2.219330 2.989393 4.412964 4.358286 2.167562 5.431800 5.401890 5.071250 6.731824 4.957433 2.748513 6.698004 7.153652 6.447389 6.340895 7.093960 0.000000 7.082492 7.629400 2.139394 3.211495 6.684836 2.238082 1.107028 3.101533 2.905355 4.394801 2.627282 4.238079 4.844103 3.021614 5.259045 5.527096 4.155973 6.246998 5.300544 4.355005 6.777323 7.078342 3.006804 0.000000 7.074871 7.635022 2.141029 3.236135 6.684062 2.246132 1.105156 3.126026 2.906373 4.425106 3.350868 4.251790 4.869232 3.004512 5.269250 5.562510 4.629701 6.274974 5.299969 4.342217 6.813850 7.111826 2.388822 1.797574 0.000000 9.232960 9.381895 3.504280 2.732136 8.644351 2.169841 2.840476 3.380684 4.649940 4.566859 1.107934 5.570208 5.529036 5.289666 6.809054 5.129908 2.185881 6.757288 7.235566 6.584347 6.430998 7.141595 3.076276 2.586015 3.793588 0.000000 9.639815 10.110464 4.038322 3.457760 9.218591 2.169472 2.787208 4.236865 5.210801 5.642863 1.109444 6.398503 6.576243 5.548361 7.598386 6.315023 2.185449 7.917189 7.808485 6.904785 7.694170 8.400433 2.534797 2.557885 3.292679 1.783668 0.000000 4.830338 5.766861 2.685777 4.830050 4.645533 4.221590 2.647721 4.108460 2.185773 4.949657 5.058758 3.480136 4.707731 1.093234 3.920108 6.339662 6.542145 5.992646 3.415499 2.159231 7.325993 7.171251 4.728207 2.493613 2.456479 5.009020 4.958221 0.000000 3.935960 2.388079 4.617150 6.307722 2.647799 6.946406 5.990613 4.990477 3.455315 4.224055 8.010024 2.191187 2.805313 3.917540 1.092149 5.206130 9.139295 2.719332 2.145811 3.433037 5.150619 4.071604 7.600396 6.274282 6.289658 7.636680 8.542171 5.010727 0.000000 9.501407 8.591164 4.083461 2.616432 8.427936 4.116165 4.881809 2.670507 4.910253 2.160402 4.844921 4.678836 3.454674 6.309341 5.956699 1.094284 4.885566 3.918439 7.129042 7.296176 2.188235 3.445482 4.546638 5.580148 5.615982 4.774425 5.908483 6.758540 6.235895 0.000000 11.063924 10.904609 4.760638 2.706755 10.317359 2.794934 4.286879 3.949908 6.103152 4.907371 2.183175 6.772758 6.249766 7.048803 8.161482 4.838152 1.103137 7.280879 8.863330 8.387406 6.119449 7.229271 3.043325 4.607404 5.025476 2.556637 3.100319 6.879322 8.849816 4.002950 0.000000 11.447097 11.586376 5.222300 3.509952 10.848970 2.859158 4.300285 4.768534 6.592424 5.986505 2.196545 7.524535 7.253686 7.288574 8.883545 6.146649 1.106427 8.429792 9.384251 8.683713 7.499905 8.537879 2.586702 4.615465 4.715535 3.110095 2.527660 6.880113 9.696486 5.372247 1.785607 0.000000 11.670329 11.789639 5.632097 4.044959 11.072842 3.530190 4.795204 5.183501 6.929515 6.307550 2.196624 7.810434 7.529518 7.613302 9.133663 6.436691 1.104688 8.658028 9.636055 8.964596 7.728330 8.746439 3.782549 4.760405 5.478777 2.515448 2.552868 7.232022 9.919837 5.694334 1.793814 1.787288 0.000000 5.973477 4.234316 4.917780 5.901906 4.682342 6.928721 6.401442 4.688068 4.216607 3.445374 7.972945 2.785124 2.188762 5.196428 2.694833 3.918204 8.824081 1.093860 4.051858 5.142169 3.433878 2.156350 7.567121 6.849716 6.874091 7.595346 8.725341 6.236740 2.038490 5.012167 8.301970 9.406463 9.616392 0.000000 2.430659 3.978459 4.620684 6.930876 2.690348 6.607558 5.065764 5.919189 3.456895 6.259029 7.471835 3.963865 5.443734 2.182951 3.445775 7.661558 8.955186 6.341481 2.171477 1.092811 8.302517 7.716854 7.135683 4.898752 4.878673 7.265295 7.421359 2.516830 4.312216 8.347327 9.191261 9.352743 9.625393 6.140578 0.000000 9.960113 8.509894 5.895299 5.037475 8.729686 6.534718 7.022090 4.661846 6.250716 3.441198 7.291930 5.435293 3.955383 7.661160 6.329684 2.173255 7.359870 3.443002 7.706112 8.304303 1.094828 2.185244 6.988031 7.675898 7.714375 7.063329 8.350289 8.372146 6.161996 2.532756 6.422328 7.878601 8.082233 4.332457 9.397108 0.000000 8.445213 6.639182 6.178324 6.257906 7.153798 7.609977 7.580988 5.378932 5.960987 3.912562 8.537191 4.710298 3.450487 7.197287 5.062525 3.432268 8.995117 2.167080 6.460596 7.418910 2.182986 1.095248 8.172911 8.145289 8.179269 8.186305 9.482285 8.133223 4.509798 4.356092 8.217680 9.571441 9.751206 2.471759 8.467918 2.516340 0.000000 C17H15N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:17,11,22,21,18,16,20,14,15,7,6,19,13,10,12,9,8,4,3,5,1,2/E:(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:37O1O1NN2NCCC3C3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s3s6;s3s4;s3;s8;s6;s9;s10s12;s9;s12;s10;s11;s13;s5s15;s14s19;s16;s18s21;s6;s7;s7;s11;s11;s14;s15;s16;s17;s17;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4377311 0.1821594 0.1305430 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= 13203 NPrTT= 68403 LenC2= 11432 LenP2D= 36707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.14D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -969.749981593327 -969.165584073648 0.584397519679 -967.490142045790 1.675442027858 -969.972211144789 -2.482069098999 -970.149216122226 -0.177004977437 -970.168462947199 -0.019246824973 -970.194432228486 -0.025969281287 -970.203227980951 -0.008795752464 -970.207505710098 -0.004277729147 -970.207846973799 -0.000341263701 -970.207857678224 -0.000010704425 -970.207859163804 -0.000001485580 -970.207726957867 0.000132205938 -970.207722378107 0.000004579760 -970.207727986345 -0.000005608239 -970.207727925821 0.000000060525 -970.207727993009 -0.000000067188 -970.207728050343 -0.000000057334 -970.207728053308 -0.000000002965 -970.207728053445 -0.000000000136 -970.207728053501 -0.000000000056 -970.207728053488 0.000000000014 -970.207728053 22 9.655750060852e+02 -5.608380802152e+03 1.997749017611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 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= 1.33D-14 1.00D-09 XBig12= 2.26D+03 4.03D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 8.92D+02 1.22D+01. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.41D+00 1.50D-01. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.27D-03 8.34D-03. 82 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 8.62D-07 9.04D-05. 22 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 5.90D-11 9.96D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.132 -11.408 268.143 10.359 6.321 97.748 945.815 -22.996 581.901 50.920 22.504 160.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3604S 2018-04-17T22:01:06.000+02:00 -18.78693 -18.78691 -14.19867 -14.07301 -13.99593 -9.99087 -9.98851 -9.96859 -9.96360 -9.95061 -9.95055 -9.94786 -9.94235 -9.94025 -9.93796 -9.93638 -9.92823 -9.92697 -9.92563 -9.92394 -9.90874 -9.88608 -1.09460 -0.94717 -0.93896 -0.84943 -0.81466 -0.80238 -0.74831 -0.73860 -0.72796 -0.70331 -0.68556 -0.67810 -0.64555 -0.61187 -0.59363 -0.58454 -0.56206 -0.55071 -0.53834 -0.52384 -0.50260 -0.48059 -0.46988 -0.46354 -0.45713 -0.45386 -0.43203 -0.43066 -0.42309 -0.41298 -0.40841 -0.40472 -0.39753 -0.39442 -0.38896 -0.38278 -0.37437 -0.35936 -0.34939 -0.34537 -0.33573 -0.32421 -0.32074 -0.31715 -0.31220 -0.30204 -0.28420 -0.27705 -0.25600 -0.24662 -0.24144 -0.23433 -0.23171 -0.22669 -0.19489 -0.12685 -0.09403 -0.08056 -0.04650 -0.02350 0.00960 0.05167 0.05677 0.06489 0.06889 0.07994 0.08703 0.09518 0.10223 0.11194 0.11751 0.11815 0.12305 0.12585 0.13524 0.13998 0.14502 0.14807 0.15451 0.15841 0.16776 0.17188 0.17387 0.18014 0.18630 0.18698 0.19564 0.20130 0.21301 0.21429 0.22252 0.23106 0.23438 0.24635 0.25016 0.25537 0.26029 0.26354 0.26612 0.26955 0.27734 0.28629 0.28896 0.29406 0.29768 0.29918 0.30523 0.31439 0.31776 0.32291 0.32823 0.33630 0.33861 0.34759 0.34833 0.35284 0.35557 0.36198 0.37142 0.37550 0.37977 0.38745 0.38893 0.39603 0.41005 0.41588 0.42088 0.42491 0.43720 0.44072 0.45613 0.46342 0.46843 0.48105 0.48480 0.48963 0.49039 0.50981 0.52347 0.52751 0.53378 0.54747 0.55543 0.55831 0.58061 0.58437 0.59108 0.59908 0.60379 0.60976 0.63170 0.65299 0.66387 0.67344 0.67784 0.69059 0.69414 0.72271 0.73352 0.74231 0.76576 0.76869 0.78406 0.81339 0.84101 0.85848 0.86381 0.90676 0.90894 0.91748 0.92693 0.94449 0.95971 0.96858 0.98082 0.98498 0.99735 1.00928 1.01336 1.02998 1.05680 1.05750 1.07713 1.09380 1.11314 1.12402 1.12813 1.13755 1.16176 1.17296 1.19372 1.21758 1.23116 1.23736 1.26010 1.27012 1.33898 1.36497 1.37681 1.40133 1.42973 1.48534 1.49750 1.56196 1.60972 1.76622 22.23790 22.43724 22.48931 22.50441 22.55353 22.56899 22.57209 22.60303 22.62232 22.63067 22.65211 22.66226 22.68522 22.71138 22.73404 22.76039 22.78553 31.35902 31.50747 31.58593 41.46170 41.57174 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 O O 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 -0.222473 -0.225557 -0.273418 -0.088526 0.011795 -0.180196 -0.441759 -0.027449 0.197079 0.227070 -0.389431 0.284789 0.318040 -0.307541 -0.554301 -0.379044 -0.689331 -0.366352 0.390494 -0.432453 -0.236430 -0.243816 0.238855 0.248569 0.247359 0.213602 0.199544 0.259269 0.278034 0.278047 0.250046 0.203252 0.215711 0.234011 0.289262 0.237722 0.235530 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 O N N N C C C C C C C C C C C C C C C C C -0.222473 -0.225557 -0.273418 -0.088526 0.011795 0.058659 0.054169 -0.027449 0.197079 0.227070 0.023715 0.284789 0.318040 -0.048272 -0.276267 -0.100998 -0.020323 -0.132341 0.390494 -0.143191 0.001292 -0.008286 0.00000 -2.46164555e+00 -3.08166469e-01 -1.37493614e-01 3.84131657e+02 -1.14081784e+01 2.68142544e+02 1.03594740e+01 6.32101905e+00 9.77475805e+01 -5.0741 -1.6427 -0.0004 0.0004 0.0009 5.1012 28.0469 57.2662 60.7931 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 27.9644 57.2647 60.7917 85.4962 91.3554 105.9112 128.9968 138.4755 176.6579 202.7653 212.3915 229.9612 259.3141 272.9831 312.6689 335.8836 362.2681 408.0586 423.9051 440.4028 443.1866 481.2219 506.9266 513.1617 550.0683 570.4344 603.4904 626.0978 658.8586 669.3142 673.2365 689.0704 727.6212 740.2666 743.9350 777.9531 786.9331 787.0152 823.6718 835.0967 854.5959 894.5800 915.6265 937.3929 939.1884 964.4091 977.6417 981.9394 997.9967 1005.3305 1011.3867 1023.6061 1044.0343 1070.1488 1098.0617 1103.2237 1109.2971 1120.1897 1135.7078 1161.8414 1180.6766 1196.2549 1214.0087 1236.4875 1248.6920 1272.4005 1281.3131 1291.5964 1298.8235 1312.4429 1335.7430 1345.9611 1351.3068 1365.6078 1387.6448 1389.8761 1408.8108 1440.8535 1456.7172 1459.5293 1471.2773 1479.5138 1488.6570 1489.7502 1504.9108 1567.6952 1572.1796 1606.6063 1614.2103 1623.2549 2970.0199 2981.7225 2983.8384 2986.5105 3029.7238 3046.6997 3075.8125 3098.4573 3137.2465 3151.2673 3162.9553 3163.3184 3174.3641 3185.6166 3188.4452 4.1920 5.6304 8.8917 3.1274 2.8196 4.0741 4.8944 3.2421 6.0163 3.2692 1.8230 2.0501 4.7016 3.9073 7.7571 6.1516 4.4904 4.9934 3.7234 3.5086 4.5964 3.3081 6.6700 3.7491 5.8814 4.3237 4.8273 6.0142 4.8027 7.3338 5.0780 5.9963 3.4705 3.5179 6.4250 2.3495 1.7342 2.0365 1.9044 1.7120 5.9560 1.5129 4.7450 1.5129 3.0027 1.3281 1.3797 1.3523 3.4901 1.3442 5.5640 4.3687 2.0610 2.2029 2.5884 1.9119 2.2631 2.2202 1.8615 1.6334 1.1003 1.2761 6.8441 1.7129 1.3138 1.3816 1.4429 1.5130 1.6455 1.5799 1.6297 2.0532 7.1210 3.3408 1.3493 4.2901 6.4988 4.1064 3.2267 1.0811 1.0427 1.1816 3.0797 1.0906 2.9928 6.6204 8.3898 9.9267 6.3463 7.0175 1.0596 1.0611 1.0387 1.0825 1.1011 1.1051 1.0992 1.1001 1.0859 1.0897 1.0890 1.0948 1.1004 1.0907 1.0959 0.0019 0.0109 0.0194 0.0135 0.0139 0.0269 0.0480 0.0366 0.1106 0.0792 0.0485 0.0639 0.1863 0.1716 0.4468 0.4089 0.3472 0.4899 0.3942 0.4009 0.5319 0.4514 1.0099 0.5817 1.0485 0.8289 1.0358 1.3890 1.2283 1.9357 1.3561 1.6775 1.0826 1.1358 2.0951 0.8378 0.6327 0.7432 0.7612 0.7034 2.5629 0.7133 2.3438 0.7832 1.5605 0.7278 0.7770 0.7682 2.0481 0.8004 3.3533 2.6969 1.3236 1.4864 1.8388 1.3710 1.6408 1.6414 1.4146 1.2991 0.9037 1.0759 5.9431 1.5430 1.2069 1.3179 1.3957 1.4871 1.6355 1.6034 1.7132 2.1916 7.6612 3.6708 1.5308 4.8828 7.5996 5.0229 4.0342 1.3569 1.3298 1.5239 4.0212 1.4261 3.9935 9.5865 12.2182 15.0963 9.7430 10.8945 5.5070 5.5581 5.4485 5.6885 5.9549 6.0436 6.1272 6.2224 6.2971 6.3759 6.4187 6.4546 6.5329 6.5215 6.5639 1.2293 2.1439 0.6720 0.3356 0.7806 1.9004 2.1510 0.9359 0.4910 3.8989 2.4014 0.2867 1.0261 0.3493 0.4058 0.6148 2.7128 5.8981 1.5484 2.6128 1.3455 1.1689 0.3915 1.1076 12.6563 2.5136 2.8786 7.5788 9.9117 0.6887 5.6014 31.5728 2.8218 3.0307 4.0662 17.8227 37.0623 22.3415 7.1370 45.8589 2.9164 0.1440 11.1028 18.2845 19.8019 12.9299 2.7390 3.6543 1.3959 0.1640 9.8688 3.9805 11.4841 4.2034 14.3429 14.6103 5.3520 53.5484 3.8162 20.9455 16.8440 6.4657 913.5622 10.4681 19.8913 22.4886 1.5268 8.1803 50.9668 9.6971 8.6821 11.6644 97.6915 33.0904 55.6461 21.8749 41.5297 75.7391 50.9750 4.7059 10.2703 39.9433 15.5221 11.4422 11.6167 3.1024 35.9138 113.4276 145.6013 119.2888 17.3773 32.3963 43.9016 31.1055 35.0593 28.3217 51.6105 32.6453 1.3964 9.5117 4.5382 10.8784 21.6481 0.5643 4.0341 8 8 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 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