Gaussian 09 GINC-KIMIK2131 CBGUSER 000044060 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18666.inp" -scrdir="/scratch/" chk=000044060.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044060 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 14 14 12 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 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 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 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 5 8 27 9 20 21 4 6 7 22 5 23 24 25 26 10 12 11 13 9 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 42 43 44 45 46 47 1.459 1.4558 1.0197 1.4588 1.4637 1.4638 1.5513 1.5258 1.5235 1.1015 1.533 1.0974 1.0983 1.0965 1.094 1.3781 1.3781 1.3793 1.3792 1.5257 1.0972 1.0946 1.0987 1.0979 1.395 1.0832 1.3949 1.0831 1.395 1.0857 1.3952 1.0858 1.395 1.0861 1.395 1.0863 1.395 1.086 1.3949 1.086 1.086 1.0861 1.0972 1.0962 1.0942 1.0959 1.0961 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 5 5 8 9 9 20 4 4 4 6 6 7 3 3 3 5 5 23 1 1 1 4 4 25 3 3 10 3 3 11 1 1 1 9 9 28 2 2 2 8 8 30 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 42 42 43 2 2 2 45 45 46 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 20 20 20 21 21 21 21 21 21 8 27 27 20 21 21 6 7 22 7 22 22 5 23 24 23 24 24 4 25 26 25 26 26 10 12 12 11 13 13 9 28 29 28 29 29 8 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.8594 109.6784 109.8956 110.5951 110.5885 110.3115 113.1309 113.6674 105.3631 111.2187 107.4299 105.3395 112.536 110.5186 109.6369 106.9723 109.6531 107.3648 110.198 110.5141 107.8831 109.4578 110.1879 108.5707 118.7548 118.7773 122.4679 118.8342 118.8653 122.3004 110.1684 110.0789 107.3848 109.6175 111.2781 108.2696 110.164 111.07 109.4456 110.1763 108.7721 107.1348 118.7628 123.6147 117.6021 118.8444 123.6855 117.4617 118.767 121.8561 119.3762 118.8477 121.6606 119.4917 120.0094 120.026 119.9634 120.0182 120.0283 119.9529 120.0031 120.0039 119.993 120.0067 119.9943 119.9989 119.9897 120.0038 120.0064 119.9825 120.0046 120.0129 110.2912 112.5896 111.9746 107.4705 104.6345 109.488 110.573 112.1728 110.6166 108.3656 106.5177 108.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 5 5 5 27 27 27 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 6 6 6 7 7 7 22 22 22 4 4 7 7 22 22 4 4 6 6 22 22 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 1 1 1 28 28 28 29 29 29 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 4 25 26 4 25 26 9 28 29 9 28 29 8 30 31 8 30 31 42 43 44 42 43 44 45 46 47 45 46 47 5 23 24 5 23 24 5 23 24 10 12 10 12 10 12 11 13 11 13 11 13 1 25 26 1 25 26 1 25 26 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 2 30 31 2 30 31 2 30 31 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 41 179.5731 -59.3208 59.2361 -58.8905 62.2155 -179.2276 178.8745 -60.1229 57.5353 57.4658 178.4684 -63.8734 59.0491 -63.3106 178.6001 -178.4521 59.1883 -58.9011 170.296 50.2626 -73.6216 47.6354 -72.3979 163.7179 58.8371 -62.2528 176.5901 -178.4986 60.4116 -60.7455 57.016 -62.5054 179.3377 -174.8913 65.5873 -52.5695 -60.0594 -179.5808 62.2623 90.0009 -90.0118 -39.3534 140.6338 -154.1454 25.8418 -30.0054 149.9944 99.0644 -80.9358 -144.8512 35.1486 -179.3448 58.9203 -60.4055 -57.7832 -179.5181 61.1561 58.3426 -63.3923 177.2819 -179.9991 -1.6849 0.0141 178.3283 179.9862 -0.3234 -0.027 179.6633 -179.9981 -1.0747 0.0021 178.9255 179.9879 0.0822 -0.0123 -179.918 179.2453 -57.8696 59.2861 57.9671 -179.1478 -61.9921 -61.7662 61.1189 178.2746 0.0159 179.6261 -178.3999 1.2103 0.018 179.7473 -178.9724 0.7569 0.0099 179.9672 -179.6883 0.2691 0.0024 -179.9465 179.9102 -0.0387 -0.0323 179.9103 -179.6427 0.2999 -0.0277 179.9082 -179.7572 0.1787 0.0193 -179.9234 -179.9381 0.1193 0.0173 -179.9185 179.9663 0.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13266 LenP2D= 41103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.85D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00118 0.00313 0.00340 0.00446 0.00604 0.00778 0.00840 0.00898 0.00954 0.01564 0.01580 0.02152 0.02154 0.02155 0.02155 0.02155 0.02156 0.02161 0.02164 0.02198 0.02204 0.02220 0.02232 0.02266 0.02278 0.02288 0.02312 0.02385 0.02496 0.03588 0.04254 0.04359 0.04477 0.04705 0.04789 0.05345 0.05502 0.05649 0.05667 0.06477 0.07054 0.07086 0.07469 0.07515 0.08405 0.09064 0.09212 0.09638 0.11893 0.12302 0.12703 0.12921 0.12981 0.15118 0.15895 0.15986 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16017 0.16027 0.16045 0.16096 0.16163 0.17314 0.18052 0.19023 0.19761 0.21271 0.21982 0.21997 0.22000 0.22018 0.22092 0.22392 0.23141 0.23489 0.23632 0.24628 0.25438 0.27259 0.28151 0.29196 0.29763 0.30294 0.31579 0.33437 0.33694 0.33869 0.33933 0.33975 0.33995 0.34049 0.34058 0.34099 0.34131 0.34170 0.34261 0.34304 0.34461 0.34775 0.35239 0.35256 0.35272 0.35272 0.35274 0.35279 0.35319 0.35326 0.35567 0.35730 0.36782 0.36835 0.37164 0.37915 0.40523 0.42410 0.42469 0.43287 0.43385 0.44397 0.46131 0.46327 0.46457 0.46462 0.48282 0.48883 0.48914 0.51073 RFO step: Lambda=-1.92321076D-08. 1 2 3 0.00471032 0.00001044 0.00000000 0.00000612 0.00000001 0.00000001 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 R46 R47 R48 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 A79 A80 A81 A82 A83 A84 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 2.79282 2.79560 1.94842 2.79925 2.79109 2.79157 2.93910 2.90731 2.90709 2.09884 2.91141 2.09065 2.09811 2.12102 2.09067 2.68168 2.67844 2.67884 2.68464 2.91382 2.08915 2.11406 2.12575 2.08771 2.66761 2.07228 2.67413 2.06919 2.67272 2.07416 2.66551 2.07380 2.67460 2.07142 2.66856 2.07157 2.67038 2.07135 2.67495 2.07131 2.07081 2.07080 2.08792 2.11933 2.08438 2.08685 2.11780 2.08854 2.00508 1.94087 1.94124 1.97883 1.96133 1.94605 1.93694 1.97965 1.86520 1.94278 1.86523 1.86723 1.97574 1.93089 1.89651 1.88559 1.90332 1.86869 1.92857 1.96947 1.88436 1.90711 1.91476 1.85775 2.10791 2.10683 2.06816 2.14857 2.07248 2.06205 1.91732 1.89567 1.96634 1.89306 1.92637 1.86276 1.97218 1.94662 1.89505 1.90709 1.87696 1.86127 2.10784 2.08452 2.09069 2.10966 2.09573 2.07779 2.11081 2.08344 2.08894 2.11557 2.07879 2.08879 2.09908 2.09111 2.09297 2.10065 2.08882 2.09371 2.09555 2.09234 2.09529 2.09580 2.09242 2.09496 2.08491 2.09904 2.09923 2.08264 2.10055 2.10000 1.91214 1.97190 1.92728 1.88426 1.88053 1.88501 1.91552 1.98171 1.91235 1.88559 1.88500 1.88100 3.07753 -1.06469 0.98348 -0.98133 1.15963 -3.07538 -3.06714 -0.99918 1.06064 0.99191 3.05987 -1.16350 1.30299 -0.85359 -2.89950 -2.75363 1.37298 -0.67294 -3.06719 1.11454 -0.99863 0.98150 -1.11996 3.05006 0.98745 -1.12470 3.05451 -3.05189 1.11915 -0.98482 1.09495 -1.02427 -3.07103 -2.98594 1.17803 -0.86873 -0.93261 -3.05182 1.18461 1.30448 -1.81113 -0.91812 2.24945 -2.95117 0.21640 -0.28024 2.87580 1.91895 -1.20818 -2.33240 0.82365 3.08688 0.90991 -1.12062 -1.05179 3.05442 1.02389 0.97351 -1.20346 3.04919 -3.10998 0.04924 0.00620 -3.11777 3.11254 -0.02952 -0.00366 3.13747 -3.12759 0.01864 -0.00037 -3.13733 3.13030 -0.00272 0.00244 -3.13058 -3.12746 -0.94924 1.06461 1.08615 -3.01881 -1.00496 -0.94883 1.22940 -3.03994 -0.00401 -3.13941 3.11990 -0.01550 -0.00124 -3.14146 3.13576 -0.00447 -0.00109 3.14021 3.14096 -0.00092 -0.00289 3.13932 3.13008 -0.01090 -0.00085 -3.13820 3.13455 -0.00280 0.00082 -3.13994 3.14104 0.00028 0.00337 3.14072 -3.13794 -0.00059 0.00122 -3.14121 -3.14099 -0.00023 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 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0.00003 -0.00025 -0.00332 -0.00298 -0.00333 -0.00298 -0.00338 -0.00304 0.00042 0.00050 0.00052 0.00051 0.00059 0.00062 0.00062 0.00070 0.00072 -0.00034 -0.00035 -0.00007 -0.00007 0.00033 0.00040 0.00006 0.00013 0.00028 0.00041 -0.00006 0.00007 -0.00038 -0.00040 -0.00005 -0.00007 0.00190 0.00180 0.00173 0.00176 0.00166 0.00159 0.00194 0.00184 0.00177 0.00001 0.00005 0.00001 0.00006 0.00011 0.00011 -0.00002 -0.00002 0.00002 0.00003 -0.00006 -0.00005 0.00010 0.00002 0.00012 0.00004 0.00007 0.00005 0.00002 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00005 0.00003 0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00003 0.00000 -0.00009 -0.00001 0.00005 0.00005 -0.00001 -0.00002 -0.00005 -0.00004 0.00002 -0.00001 0.00006 -0.00012 0.00003 0.00002 0.00001 -0.00003 0.00010 -0.00001 -0.00006 -0.00002 0.00007 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00007 -0.00003 0.00007 0.00009 -0.00001 0.00000 -0.00005 -0.00008 0.00003 0.00009 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00048 0.00046 0.00048 0.00049 0.00047 0.00050 -0.00025 -0.00024 -0.00032 -0.00032 -0.00031 -0.00039 0.00004 0.00003 0.00010 -0.00005 -0.00005 0.00001 -0.00017 -0.00015 -0.00016 -0.00004 -0.00002 -0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00007 -0.00004 0.00026 0.00041 0.00036 0.00032 0.00047 0.00042 0.00029 0.00044 0.00039 -0.00010 -0.00005 -0.00020 -0.00015 -0.00011 -0.00006 -0.00115 -0.00111 -0.00105 -0.00102 -0.00114 -0.00111 0.00048 0.00051 0.00057 0.00039 0.00042 0.00048 0.00036 0.00040 0.00046 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00017 0.00016 0.00013 0.00013 -0.00012 -0.00015 -0.00008 -0.00012 0.00042 0.00038 0.00045 0.00049 0.00045 0.00053 0.00042 0.00037 0.00045 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00005 -0.00007 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00004 0.00002 0.00005 0.00002 0.00005 -0.00004 0.00005 -0.00006 0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00009 0.00000 0.00006 -0.00004 -0.00007 -0.00010 0.00000 -0.00003 -0.00007 -0.00005 0.00002 0.00015 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00006 0.00002 0.00003 -0.00005 0.00005 -0.00006 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00006 0.00000 0.00006 0.00000 0.00003 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00007 0.00006 -0.00002 -0.00010 0.00002 0.00013 0.00015 -0.00003 0.00004 -0.00010 -0.00009 0.00004 -0.00019 0.00012 -0.00004 -0.00002 0.00011 0.00003 0.00013 -0.00007 0.00013 -0.00017 -0.00008 0.00005 0.00003 -0.00005 0.00002 -0.00019 0.00015 0.00004 0.00004 -0.00002 0.00006 0.00012 -0.00009 -0.00011 -0.00009 -0.00003 0.00005 -0.00005 0.00018 -0.00005 -0.00002 0.00010 -0.00007 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00008 0.00000 0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00003 0.00217 0.00200 0.00210 0.00213 0.00196 0.00206 0.00004 0.00019 0.00008 0.00004 0.00020 0.00008 0.00048 0.00064 0.00069 0.00059 0.00075 0.00080 -0.00035 -0.00039 -0.00042 -0.00041 -0.00044 -0.00047 0.00018 0.00013 0.00014 0.00017 0.00012 0.00012 0.00131 0.00139 0.00131 0.00126 0.00134 0.00126 0.00132 0.00139 0.00131 -0.00015 -0.00038 -0.00014 -0.00037 -0.00008 -0.00031 -0.00447 -0.00409 -0.00438 -0.00400 -0.00452 -0.00415 0.00090 0.00101 0.00109 0.00090 0.00102 0.00110 0.00098 0.00109 0.00118 -0.00030 -0.00030 -0.00008 -0.00008 0.00031 0.00038 0.00008 0.00016 0.00045 0.00058 0.00007 0.00020 -0.00049 -0.00055 -0.00013 -0.00019 0.00232 0.00218 0.00218 0.00225 0.00211 0.00212 0.00236 0.00222 0.00223 -0.00001 0.00004 0.00000 0.00005 0.00004 0.00006 -0.00009 -0.00007 0.00000 0.00001 -0.00008 -0.00006 0.00008 0.00003 0.00013 0.00009 0.00009 0.00010 0.00004 0.00005 -0.00010 0.00000 -0.00012 -0.00002 -0.00008 -0.00009 -0.00010 -0.00011 0.00004 -0.00006 0.00009 -0.00001 2.79275 2.79550 1.94842 2.79923 2.79103 2.79152 2.93911 2.90746 2.90705 2.09881 2.91143 2.09066 2.09812 2.12108 2.09069 2.68171 2.67839 2.67890 2.68458 2.91388 2.08916 2.11408 2.12576 2.08772 2.66763 2.07226 2.67411 2.06921 2.67277 2.07416 2.66557 2.07380 2.67463 2.07142 2.66860 2.07157 2.67035 2.07136 2.67493 2.07131 2.07082 2.07081 2.08793 2.11935 2.08441 2.08686 2.11781 2.08855 2.00500 1.94093 1.94122 1.97873 1.96135 1.94618 1.93709 1.97961 1.86524 1.94267 1.86514 1.86726 1.97556 1.93101 1.89648 1.88557 1.90343 1.86872 1.92870 1.96940 1.88449 1.90694 1.91468 1.85780 2.10794 2.10678 2.06819 2.14838 2.07263 2.06209 1.91736 1.89564 1.96640 1.89318 1.92628 1.86265 1.97209 1.94660 1.89510 1.90704 1.87715 1.86121 2.10781 2.08462 2.09062 2.10966 2.09567 2.07785 2.11081 2.08347 2.08891 2.11554 2.07884 2.08878 2.09909 2.09114 2.09294 2.10062 2.08887 2.09369 2.09554 2.09234 2.09531 2.09580 2.09244 2.09494 2.08492 2.09902 2.09923 2.08267 2.10054 2.09998 1.91215 1.97191 1.92732 1.88428 1.88045 1.88501 1.91557 1.98175 1.91235 1.88558 1.88494 1.88097 3.07970 -1.06269 0.98558 -0.97921 1.16159 -3.07332 -3.06710 -0.99899 1.06072 0.99195 3.06007 -1.16341 1.30347 -0.85295 -2.89881 -2.75304 1.37373 -0.67214 -3.06754 1.11415 -0.99905 0.98109 -1.12040 3.04959 0.98763 -1.12457 3.05465 -3.05172 1.11927 -0.98470 1.09626 -1.02288 -3.06972 -2.98468 1.17937 -0.86747 -0.93129 -3.05043 1.18592 1.30433 -1.81151 -0.91827 2.24907 -2.95125 0.21609 -0.28471 2.87171 1.91457 -1.21219 -2.33692 0.81950 3.08778 0.91092 -1.11952 -1.05089 3.05544 1.02499 0.97449 -1.20237 3.05037 -3.11028 0.04893 0.00612 -3.11785 3.11284 -0.02913 -0.00358 3.13763 -3.12714 0.01922 -0.00030 -3.13712 3.12980 -0.00327 0.00231 -3.13077 -3.12515 -0.94706 1.06679 1.08840 -3.01669 -1.00284 -0.94647 1.23162 -3.03772 -0.00402 -3.13937 3.11989 -0.01546 -0.00120 -3.14140 3.13567 -0.00453 -0.00109 3.14023 3.14088 -0.00098 -0.00281 3.13934 3.13022 -0.01081 -0.00076 -3.13810 3.13459 -0.00275 0.00073 -3.13994 3.14092 0.00026 0.00328 3.14063 -3.13803 -0.00069 0.00125 -3.14127 -3.14090 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.019996 0.004711 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.085350e-07 Optimization completed on the basis of negligible forces. -- 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 R46 R47 R48 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 5 8 27 9 20 21 4 6 7 22 5 23 24 25 26 10 12 11 13 9 28 29 30 31 14 32 15 33 16 34 17 35 18 36 19 37 18 38 19 39 40 41 42 43 44 45 46 47 1.4779 1.4794 1.0311 1.4813 1.477 1.4772 1.5553 1.5385 1.5384 1.1107 1.5407 1.1063 1.1103 1.1224 1.1063 1.4191 1.4174 1.4176 1.4206 1.5419 1.1055 1.1187 1.1249 1.1048 1.4116 1.0966 1.4151 1.095 1.4143 1.0976 1.4105 1.0974 1.4153 1.0961 1.4121 1.0962 1.4131 1.0961 1.4155 1.0961 1.0958 1.0958 1.1049 1.1215 1.103 1.1043 1.1207 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 A84 5 5 8 9 9 20 4 4 4 6 6 7 3 3 3 5 5 23 1 1 1 4 4 25 3 3 10 3 3 11 1 1 1 9 9 28 2 2 2 8 8 30 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 2 2 2 42 42 43 2 2 2 45 45 46 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 20 20 20 21 21 21 21 21 21 8 27 27 20 21 21 6 7 22 7 22 22 5 23 24 23 24 24 4 25 26 25 26 26 10 12 12 11 13 13 9 28 29 28 29 29 8 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 18 38 38 19 39 39 16 40 40 17 41 41 42 43 44 43 44 44 45 46 47 46 47 47 114.8826 111.2037 111.2248 113.3788 112.3758 111.5005 110.9785 113.4254 106.868 111.3129 106.8701 106.9842 113.2018 110.6319 108.6622 108.0363 109.0519 107.0681 110.499 112.8421 107.9659 109.2691 109.7076 106.4413 120.7745 120.7123 118.497 123.1038 118.7444 118.1468 109.8546 108.6138 112.6631 108.4643 110.3726 106.728 112.9978 111.5332 108.5783 109.2681 107.542 106.6427 120.7701 119.4344 119.7878 120.8744 120.0762 119.0488 120.9404 119.3722 119.6874 121.213 119.1061 119.6791 120.2687 119.8119 119.9184 120.3585 119.6807 119.9607 120.0662 119.8824 120.0513 120.0806 119.8867 120.0326 119.4567 120.2659 120.277 119.3265 120.3525 120.321 109.5576 112.9815 110.4249 107.9602 107.7465 108.0031 109.751 113.5434 109.5696 108.0364 108.0025 107.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 5 5 5 27 27 27 20 20 20 21 21 21 9 9 9 21 21 21 9 9 9 20 20 20 6 6 6 7 7 7 22 22 22 4 4 7 7 22 22 4 4 6 6 22 22 3 3 3 23 23 23 24 24 24 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 1 1 1 28 28 28 29 29 29 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 4 25 26 4 25 26 9 28 29 9 28 29 8 30 31 8 30 31 42 43 44 42 43 44 45 46 47 45 46 47 5 23 24 5 23 24 5 23 24 10 12 10 12 10 12 11 13 11 13 11 13 1 25 26 1 25 26 1 25 26 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 2 30 31 2 30 31 2 30 31 18 36 18 36 19 37 19 37 18 38 18 38 19 39 19 39 16 40 16 40 17 41 17 41 14 40 14 40 15 41 15 176.3295 -61.0021 56.3493 -56.2263 66.4421 -176.2065 -175.7343 -57.2489 60.77 56.8322 175.3176 -66.6634 74.6557 -48.9071 -166.1293 -157.7715 78.6657 -38.5565 -175.7369 63.8582 -57.2171 56.2358 -64.1691 174.7555 56.5764 -64.4405 175.0106 -174.8603 64.1228 -56.4261 62.7358 -58.6862 -175.9568 -171.0819 67.4961 -49.7746 -53.4344 -174.8564 67.873 74.7414 -103.7702 -52.6045 128.8838 -169.0896 12.3988 -16.0568 164.7715 109.948 -69.2237 -133.6367 47.1915 176.8654 52.1341 -64.2066 -60.2632 175.0055 58.6648 55.7779 -68.9535 174.7059 -178.1887 2.8211 0.3552 -178.635 178.3352 -1.6911 -0.2097 179.764 -179.1977 1.0681 -0.0214 -179.7555 179.3528 -0.156 0.1397 -179.3691 -179.1905 -54.3872 60.9976 62.2319 -172.9649 -57.5801 -54.3639 70.4393 -174.1759 -0.2297 -179.875 178.7569 -0.8884 -0.0712 -179.9927 179.6656 -0.2558 -0.0626 179.9209 179.9639 -0.0527 -0.1655 179.8695 179.3405 -0.6245 -0.0485 -179.8054 179.5964 -0.1605 0.047 -179.9053 179.9682 0.016 0.193 179.9499 -179.7904 -0.0335 0.0697 -179.978 -179.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.726699 0.000000 3.843818 7.411369 0.000000 2.454210 6.155361 1.551266 0.000000 1.458973 4.847341 2.565034 1.533002 0.000000 4.393779 7.656912 1.525828 2.567921 3.050949 0.000000 5.026904 8.713212 1.523547 2.573929 3.930989 2.516361 0.000000 1.455752 2.447542 4.964710 3.757371 2.400075 5.272325 6.290187 0.000000 2.445120 1.458822 6.264837 4.898040 3.751087 6.661406 7.470173 1.525722 0.000000 5.187799 8.432471 2.500079 3.365191 4.034185 1.378096 2.886487 6.124029 7.402184 0.000000 5.209392 8.926039 2.500099 2.899935 4.413661 3.396702 1.379273 6.596876 7.582078 3.351681 0.000000 4.632511 7.429243 2.500376 3.365595 3.246240 1.378106 3.693244 5.162767 6.651222 2.416065 4.717863 0.000000 6.196870 9.815036 2.500473 3.789172 5.000865 3.233776 1.379244 7.380919 8.626253 3.616705 2.416152 4.160510 0.000000 6.081124 8.967434 3.782000 4.591053 4.969360 2.386471 4.233554 6.805005 8.087285 1.394992 4.689482 2.789799 4.780094 0.000000 6.532471 10.238159 3.781967 4.266048 5.790655 4.596853 2.388443 7.943811 8.864068 4.366534 1.394941 5.911908 2.789814 5.588587 0.000000 5.614772 8.031140 3.782263 4.591323 4.354004 2.386560 4.819973 5.954566 7.405958 2.789909 5.745972 1.395026 5.203871 2.416009 6.864198 0.000000 7.344342 11.022018 3.782446 4.914189 6.250006 4.477972 2.388650 8.606205 9.772389 4.573173 2.789979 5.477632 1.395163 5.664856 2.415970 6.417414 0.000000 6.267790 8.781130 4.281612 5.094693 5.102511 2.755784 5.037346 6.729270 8.088862 2.416276 5.734432 2.416238 5.463682 1.394950 6.727510 1.394961 6.498342 0.000000 7.488510 11.212975 4.281789 5.106044 6.582262 5.038855 2.758242 8.853395 9.878382 4.889518 2.416398 6.231047 2.416391 6.023469 1.395019 7.155585 1.394949 7.066290 0.000000 4.194871 1.463678 7.580109 6.467009 5.075159 7.883015 8.931620 2.856242 2.402646 8.839891 9.327981 7.485952 9.892579 9.399579 10.647532 8.139144 11.145717 9.077487 11.488436 0.000000 4.847233 1.463797 8.652816 7.300362 6.113527 8.964659 9.872764 3.755019 2.402650 9.667111 9.951541 8.825021 11.021939 10.217701 11.209422 9.424751 12.169858 10.103668 12.255334 2.402603 0.000000 4.083867 7.462259 1.101489 2.127227 2.745866 2.132672 2.102939 5.048402 6.406160 3.345618 3.292143 2.573883 2.577462 4.490791 4.438964 3.949657 3.938522 4.729917 4.695118 7.416295 8.752154 0.000000 2.645758 6.276456 2.191860 1.097444 2.129950 2.849834 2.882345 3.998816 4.962971 3.204779 2.748649 3.831308 4.237050 4.384934 4.085272 4.861615 5.204631 5.090160 5.143746 6.821172 7.318587 3.054624 0.000000 2.692106 6.329444 2.181222 1.098275 2.165367 3.505803 2.770067 4.051797 5.005574 4.301540 2.940393 4.295255 3.883207 5.595964 4.152390 5.591122 4.865987 6.139545 4.976083 6.570677 7.372970 2.463558 1.769193 0.000000 2.110049 4.993768 2.794028 2.161584 1.096548 3.371770 4.187422 2.656460 4.063109 4.578268 4.911548 3.270764 5.027597 5.490237 6.241600 4.458683 6.333588 5.440826 6.852523 4.898101 6.321937 2.521186 3.043599 2.514578 0.000000 2.074984 4.953076 2.815931 2.168944 1.093954 2.709069 4.258898 2.614718 4.030098 3.576234 4.782710 2.683175 5.305900 4.263172 6.176429 3.547376 6.590065 4.251036 6.959067 5.264516 6.275693 3.125482 2.468390 3.073023 1.778544 0.000000 1.019697 3.983472 4.096485 2.645922 2.042139 4.941138 5.104106 2.041891 2.629973 5.779680 5.214108 5.280664 6.232719 6.805050 6.449929 6.386566 7.298245 7.071042 7.392190 4.334998 4.947692 4.233103 2.943321 2.446535 2.416323 2.928654 0.000000 2.102308 2.680940 5.104958 4.069862 2.655658 5.087007 6.504582 1.097175 2.157700 5.836896 6.854948 4.832450 7.593118 6.310895 8.233720 5.395259 8.857906 6.111078 9.139711 3.203330 4.037109 5.269432 4.201261 4.612087 3.016848 2.393425 2.950705 0.000000 2.066323 2.734733 5.047913 4.015045 2.592623 5.427567 6.416838 1.094637 2.176742 6.461405 6.905249 5.142979 7.362870 7.163204 8.244942 6.000893 8.632067 6.959949 9.022149 2.539513 4.099623 4.890455 4.516128 4.211007 2.370308 2.926276 2.380050 1.776240 0.000000 2.687641 2.118396 6.435797 5.009728 4.044099 7.062985 7.524876 2.165912 1.098654 7.860257 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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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15934 0.83091 0.83579 0.77027 0.91149 0.93043 1.21546 0.06816 0.08488 0.44051 1.15939 0.83089 0.83709 0.72139 0.90408 1.17939 0.93798 0.05214 0.36000 0.06097 1.17424 0.81390 0.71625 0.68665 0.87024 0.86911 0.91659 0.05143 0.04882 0.20539 1.17427 0.81410 0.72389 0.63893 0.85683 0.89376 0.92068 0.07449 0.15828 0.17300 1.17427 0.81414 0.73006 0.63015 0.83343 0.91562 0.90727 0.03229 0.17580 0.20213 1.17434 0.81384 0.75775 0.35226 0.81965 0.91011 0.88766 0.08846 -0.13520 -0.16307 1.17434 0.81380 0.75543 0.38128 0.89842 0.82195 0.89658 -0.11238 0.04326 -0.16471 1.17426 0.81417 0.73297 0.61781 0.82439 0.91115 0.92613 0.03087 0.18663 0.18799 1.17430 0.81412 0.73441 0.61221 0.82162 0.88823 0.94172 0.03827 0.14981 0.21840 1.17431 0.81394 0.75232 0.53294 0.81760 0.94039 0.89323 0.20321 0.08838 0.17561 1.17430 0.81396 0.74976 0.53092 0.92150 0.83181 0.90317 0.10814 0.16954 0.19322 1.17432 0.81399 0.75174 0.52300 0.82211 0.93240 0.89752 0.23015 0.06916 0.24236 1.17432 0.81399 0.75112 0.53415 0.90909 0.83433 0.90572 0.07684 0.21477 0.22535 1.17438 0.81407 0.75548 0.51696 0.80582 0.92827 0.89026 0.21253 -0.01639 0.17069 1.17437 0.81406 0.75334 0.52857 0.90464 0.82278 0.89834 0.01338 0.21398 0.15855 1.17438 0.81410 0.75504 0.51451 0.80654 0.93619 0.88312 0.19541 0.08017 0.08841 1.17438 0.81409 0.75551 0.51441 0.91421 0.81688 0.89311 0.12006 0.13943 0.10017 1.17437 0.81413 0.75461 0.51939 0.80833 0.94268 0.87705 0.17103 0.13613 0.05183 1.17437 0.81413 0.75453 0.51918 0.91648 0.82776 0.88407 0.13868 0.18676 0.03339 1.17424 0.81430 0.73518 0.68425 0.95199 0.94289 0.80647 0.23448 0.22316 0.09011 1.17426 0.81429 0.73656 0.67075 0.86050 0.91101 0.92619 0.14946 0.18877 0.20328 0.51945 0.28210 0.51721 0.26338 0.51747 0.28300 0.52362 0.30667 0.52096 0.23050 0.51462 0.25823 0.51784 0.24574 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AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803989 0.000000 3.878871 7.583656 0.000000 2.480425 6.273579 1.555303 0.000000 1.477897 5.008409 2.584691 1.540653 0.000000 4.454099 7.878728 1.538484 2.549359 3.092873 0.000000 5.058118 8.851578 1.538364 2.586102 3.954920 2.540460 0.000000 1.479369 2.521215 5.074900 3.836406 2.492504 5.420719 6.388701 0.000000 2.472960 1.481300 6.341129 4.942013 3.829998 6.764400 7.520043 1.541926 0.000000 5.081872 8.405862 2.571944 3.259422 3.946512 1.419085 3.064545 6.074656 7.267577 0.000000 5.277929 9.047082 2.599651 2.963082 4.498554 3.587860 1.417583 6.721912 7.625225 3.708687 0.000000 4.938044 7.973488 2.569678 3.519110 3.517448 1.417367 3.700315 5.588473 7.055827 2.437627 4.905181 0.000000 6.317348 10.070926 2.546922 3.883733 5.096937 3.173594 1.420649 7.572412 8.788938 3.721267 2.434711 4.010452 0.000000 6.012059 8.971497 3.872891 4.524615 4.923725 2.460939 4.409171 6.787177 7.977552 1.411640 5.064145 2.817716 4.851728 0.000000 6.641056 10.381245 3.894830 4.370825 5.905430 4.771365 2.463903 8.099431 8.939131 4.739861 1.415090 6.049681 2.814172 5.983254 0.000000 5.895403 8.571313 3.874978 4.719701 4.591040 2.463868 4.875949 6.359503 7.789297 2.821817 6.000246 1.414340 5.078874 2.442766 7.070140 0.000000 7.493019 11.283472 3.858609 5.040404 6.371628 4.466694 2.466723 8.816664 9.949636 4.750049 2.820673 5.346724 1.410528 5.804525 2.440477 6.304043 0.000000 6.378150 9.052868 4.389210 5.135194 5.201685 2.851050 5.168114 6.920892 8.224304 2.451541 6.071095 2.449454 5.439529 1.415335 7.046835 1.413102 6.508997 0.000000 7.638367 11.429752 4.393762 5.243179 6.719265 5.136668 2.856243 9.054902 10.022493 5.190800 2.452864 6.241641 2.448428 6.317128 1.412140 7.208435 1.415525 7.246488 0.000000 4.451281 1.476982 8.071034 6.851250 5.528641 8.486780 9.353510 3.156271 2.472254 9.208566 9.648773 8.457309 10.481327 9.836245 10.972054 9.139649 11.708995 9.807638 11.938565 0.000000 4.905328 1.477237 8.743312 7.351593 6.216567 9.021986 9.933012 3.804197 2.458152 9.396294 9.977102 9.212661 11.217074 9.918623 11.264084 9.748824 12.375163 10.090461 12.402341 2.441935 0.000000 4.097304 7.645208 1.110656 2.157544 2.741278 2.142952 2.144367 5.140242 6.493250 3.442850 3.351595 2.601014 2.713606 4.600338 4.528542 4.011579 4.075971 4.832313 4.824287 7.935426 8.911236 0.000000 2.709585 6.363880 2.203524 1.106323 2.157089 2.796289 2.912479 4.079233 4.989313 2.996447 2.906391 3.949114 4.296196 4.216534 4.270653 4.944617 5.316117 5.057969 5.311785 7.150238 7.278640 3.087859 0.000000 2.691281 6.418559 2.181006 1.110273 2.173257 3.499002 2.746364 4.109780 5.030848 4.222414 2.838161 4.458763 4.023241 5.550297 4.133592 5.736473 5.021929 6.199439 5.072924 6.875287 7.461233 2.525782 1.782611 0.000000 2.175272 5.269300 2.770606 2.185106 1.122395 3.378551 4.169219 2.820763 4.251745 4.511569 4.931538 3.481060 5.100357 5.461730 6.290913 4.649729 6.421506 5.525288 6.937762 5.499191 6.608773 2.456690 3.086832 2.567872 0.000000 2.101625 5.115015 2.866298 2.178798 1.106336 2.778986 4.325674 2.702740 4.095556 3.483174 4.968700 2.989357 5.390558 4.206146 6.377722 3.811466 6.710021 4.351603 7.137635 5.769712 6.297297 3.133148 2.478426 3.089301 1.785122 0.000000 1.031058 4.060942 4.126038 2.679168 2.085552 4.997011 5.107544 2.087109 2.673728 5.679878 5.182854 5.584581 6.370049 6.743791 6.466559 6.668077 7.451521 7.187863 7.499105 4.526671 5.092051 4.269394 3.002290 2.445467 2.535217 2.975818 0.000000 2.110637 2.780547 5.203256 4.117622 2.719903 5.226624 6.601090 1.105532 2.163217 5.761461 7.021625 5.254247 7.748429 6.264595 8.425011 5.805208 9.038172 6.288444 9.343289 3.609451 3.979163 5.341286 4.240230 4.644791 3.139660 2.458687 2.982102 0.000000 2.171503 2.755625 5.308367 4.246789 2.814933 5.719226 6.667002 1.118712 2.197740 6.577364 7.151176 5.690541 7.729320 7.298223 8.521381 6.513233 9.009818 7.273828 9.367769 2.839162 4.199842 5.134793 4.732552 4.435060 2.681897 3.114917 2.533504 1.784846 0.000000 2.679166 2.163990 6.473925 5.019579 4.102694 7.132798 7.516781 2.188075 1.124898 7.699593 7.511528 7.535779 8.790963 8.558798 8.754740 8.415969 9.873898 8.894474 9.863481 2.686960 2.904075 6.581803 5.132092 4.857214 4.445160 4.627480 2.427769 3.091901 2.604539 0.000000 2.697448 2.111288 6.433097 4.984473 4.060830 6.759873 7.533017 2.150562 1.104767 7.049157 7.502421 7.184192 8.866343 7.705101 8.786015 7.833556 9.975979 8.079097 9.945966 3.397723 2.542521 6.766217 4.784939 5.149441 4.725621 4.203285 3.000990 2.444517 3.087855 1.788227 0.000000 5.181261 8.614725 2.770116 3.237524 4.227135 2.178492 2.842409 6.329563 7.373012 1.096602 3.065370 3.432423 3.664211 2.175622 4.001974 3.918266 4.479393 3.442981 4.627237 9.484217 9.506045 3.811506 2.712527 4.045071 4.928223 3.953385 5.658212 6.126172 6.937379 7.707005 7.053287 0.000000 4.615459 8.289075 2.827249 2.590413 4.095211 3.815586 2.182726 6.084854 6.837222 3.841246 1.094971 5.176036 3.433937 5.194366 2.169368 6.251338 3.915504 6.263636 3.436841 8.974504 9.123373 3.681462 2.264160 2.396538 4.712498 4.611203 4.486767 6.421802 6.631385 6.701182 6.629479 3.103787 0.000000 4.912503 7.830719 2.766014 3.682350 3.474157 2.177094 3.971977 5.456917 6.980084 3.433311 5.270387 1.097600 4.183022 3.915309 6.422461 2.177790 5.560707 3.441541 6.551442 8.125961 9.162397 2.339365 4.367272 4.467528 3.088133 3.136820 5.473345 5.233717 5.345193 7.397076 7.275128 4.340717 5.572716 0.000000 6.529168 10.165897 2.722340 4.224030 5.181697 3.066788 2.176984 7.647843 8.977252 3.839904 3.429225 3.516886 1.097407 4.795012 3.911539 4.541118 2.174115 5.098755 3.440722 10.496525 11.393478 2.561964 4.780677 4.492260 5.007847 5.371220 6.668398 7.753805 7.688138 9.051502 9.139590 4.083287 4.343134 3.541264 0.000000 6.709350 9.560699 4.746286 5.280875 5.757672 3.450643 5.090855 7.493495 8.564592 2.175507 5.521884 3.913845 5.537979 1.096148 6.300586 3.437152 6.315695 2.179978 6.668884 10.531184 10.391409 5.570134 4.785283 6.270058 6.403942 5.039772 7.437924 6.935392 8.105846 9.163302 8.167376 2.501419 5.593914 5.011440 5.600231 0.000000 7.065761 10.694401 4.774707 4.989593 6.522629 5.652728 3.451972 8.543118 9.224645 5.483331 2.177259 6.987705 3.910378 6.694393 1.096227 7.977782 3.436148 7.855634 2.177623 11.340754 11.463028 5.465835 4.730263 4.654715 7.004833 7.028636 6.818360 8.911014 9.044080 8.975049 8.988288 4.612122 2.489581 7.398447 5.007746 6.888744 0.000000 6.518921 8.879553 4.747332 5.573613 5.242452 3.453047 5.797650 6.789445 8.246622 3.917911 6.992724 2.178667 5.888695 3.438378 8.057463 1.096113 7.116692 2.179367 8.118821 9.344109 10.097581 4.688886 5.893687 6.558542 5.134888 4.442942 7.311801 6.179683 6.808937 8.920863 8.378213 5.014339 7.265537 2.504055 5.209979 4.346193 8.996427 0.000000 8.447844 12.213700 4.722024 6.009674 7.261943 5.190544 3.455485 9.725651 10.912393 5.499005 3.916739 5.879087 2.175263 6.408101 3.435963 6.738083 1.096090 6.980651 2.181329 12.584694 13.347966 4.789705 6.342015 6.012294 7.212743 7.559473 8.420170 9.923326 9.851009 10.847742 10.979193 5.336793 5.011588 6.029095 2.500092 6.913351 4.345427 7.451027 0.000000 7.282006 9.692477 5.485012 6.191599 6.173661 3.946877 6.230154 7.704298 8.966223 3.445014 7.098938 3.444104 6.434859 2.183444 8.019162 2.181550 7.436091 1.095828 8.177033 10.479954 10.677855 5.906663 6.061121 7.268237 6.496973 5.251694 8.140127 6.970326 8.063233 9.711170 8.782784 4.348094 7.282619 4.348024 6.057548 2.514374 8.801123 2.514505 7.836750 0.000000 8.673993 12.450755 5.489503 6.308734 7.797239 6.194076 3.952064 10.105108 11.027885 6.165594 3.447121 7.279264 3.442842 7.217809 2.181485 8.192370 2.184199 8.170163 1.095821 12.960164 13.390195 5.896549 6.333550 6.086016 8.016095 8.224531 8.492720 10.411461 10.425646 10.828454 10.928197 5.555243 4.340849 7.594131 4.347017 7.478883 2.513345 9.091156 2.517331 9.053636 0.000000 5.460256 2.120093 9.026733 7.853330 6.475665 9.344314 10.354582 4.086712 3.418122 10.051499 10.693468 9.210309 11.458018 10.581001 12.031708 9.788001 12.713901 10.459770 12.983272 1.104878 2.662003 8.868417 8.140330 7.933369 6.414574 6.608632 5.606360 4.342162 3.739699 3.731114 4.216836 10.380796 10.027606 8.865145 11.422035 11.263537 12.414569 9.902029 13.571304 11.056815 14.015042 0.000000 4.751531 2.175478 8.385919 7.106026 5.922126 8.978442 9.559851 3.687420 2.817971 9.727176 9.752994 9.059926 10.701498 10.473177 11.014537 9.859670 11.860932 10.539027 12.009792 1.121503 2.784200 8.234030 7.424183 6.954823 5.875019 6.340149 4.580455 4.367196 3.376965 2.565991 3.731047 9.913870 9.051253 8.698795 10.784879 11.169468 11.317905 10.123239 12.750292 11.275196 12.993311 1.800751 0.000000 4.115011 2.129591 7.442769 6.355709 4.967017 7.856249 8.770764 2.828439 2.719605 8.700346 9.201312 7.716930 9.812017 9.338524 10.539785 8.432289 11.074476 9.218438 11.411358 1.103006 3.400450 7.191735 6.797350 6.409864 4.754328 5.219850 4.232424 3.298279 2.158309 2.963950 3.765758 9.061161 8.628676 7.287230 9.742702 10.114517 10.999779 8.578000 11.898460 9.913137 12.449352 1.783341 1.799734 0.000000 4.917576 2.122333 8.647793 7.248582 6.207283 8.817357 9.801616 3.965822 2.686463 9.028866 9.778084 9.081195 11.121691 9.475627 11.049789 9.529866 12.254623 9.720746 12.227571 3.396205 1.104313 8.945105 7.017364 7.448801 6.763486 6.174879 5.218429 3.955338 4.601613 3.291930 2.304737 9.088073 8.883872 9.162607 11.344299 9.848041 11.206592 9.936988 13.250769 10.260487 13.203691 3.653371 3.806336 4.230502 0.000000 5.224222 2.181918 9.098748 7.639533 6.631914 9.537207 10.185045 4.310332 2.812748 9.927080 10.114466 9.836746 11.493850 10.562805 11.339070 10.482165 12.584654 10.831259 12.519556 2.791744 1.120693 9.266604 7.566199 7.593119 7.019613 6.872457 5.196269 4.710335 4.681721 2.821950 2.901803 9.942806 9.219657 9.764146 11.743235 11.030571 11.458932 10.888870 13.578167 11.480287 13.468158 3.107694 2.668361 3.816992 1.800508 0.000000 5.830369 2.120716 9.622650 8.286250 7.062494 9.824360 10.872315 4.597476 3.408411 10.219818 10.985718 9.896518 12.123771 10.654836 12.294233 10.348738 13.320006 10.719510 13.404041 2.663881 1.105207 9.737467 8.251035 8.438342 7.373134 7.065826 6.065237 4.648252 4.838448 3.889013 3.575139 10.399348 10.158759 9.808389 12.238105 11.133368 12.524535 10.603365 14.270526 11.239667 14.407202 2.403892 3.106027 3.656210 1.787568 1.798223 0.000000 0.4277852 0.1172217 0.0995344 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= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13111 LenP2D= 40438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.65D-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= 246 246 247 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -847.506622464615 -847.648235835917 -0.141613371302 -847.884054807401 -0.235818971483 -847.885124936966 -0.001070129566 -847.891233103743 -0.006108166777 -847.891708239268 -0.000475135525 -847.891733524321 -0.000025285053 -847.891817473124 -0.000083948803 -847.891816571513 0.000000901611 -847.891818196043 -0.000001624530 -847.891818281672 -0.000000085629 -847.891818293290 -0.000000011617 -847.891818294381 -0.000000001092 -847.891818294442 -0.000000000061 -847.891818294469 -0.000000000026 -847.891818294 15 8.448232743709e+02 -5.102565011488e+03 1.843293136966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02789347e-01 -3.89237321e-01 -5.72808502e-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 38 39 40 41 42 43 44 45 46 47 7 7 6 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 1 1 1 1 1 0.005633566 0.000360868 0.014124562 -0.007518726 0.004970934 0.000338236 -0.001934221 -0.006675248 -0.009377333 0.001570558 0.011825675 0.002446772 0.008812044 -0.008372001 0.009376864 -0.003376396 -0.048109579 -0.010590139 -0.045319086 0.017604751 -0.003561699 -0.001189292 -0.007563579 0.005002850 0.006147756 0.015058944 0.005092575 0.008602736 0.013763587 0.022726897 0.011199831 -0.014902352 0.019312952 -0.006743001 0.019660858 -0.010804011 0.017908844 -0.001291693 -0.011791644 0.004894335 0.004249597 0.010284642 0.003438313 -0.007127810 0.010140566 -0.005909202 0.010101689 -0.007907933 0.009770804 0.001825184 -0.009496195 0.001452200 0.013537578 0.003302222 0.011459354 -0.007367486 0.003404461 -0.009835822 0.014457760 -0.004619286 -0.003896980 0.007929115 0.006535817 -0.002318710 0.002500452 -0.006327884 -0.000231487 -0.000372399 0.005516209 0.001050819 -0.006436996 -0.002375830 0.001438492 0.004748637 -0.016642749 0.001310334 0.006603414 0.000677885 -0.000529720 -0.011031060 0.000342056 -0.000272444 0.004281744 0.002524287 -0.007758913 0.005163359 -0.013648610 0.001447929 -0.015865746 -0.005907011 0.001231466 0.000448431 0.004501335 0.002751438 -0.008867829 -0.000521208 -0.008461297 0.001676735 0.000956121 -0.002421794 -0.004328852 -0.005314031 -0.003190824 0.004491027 -0.004824334 0.003537196 0.002177683 0.005603806 0.001076328 -0.003984804 0.005586060 -0.002746150 0.005352118 -0.003737229 0.005484553 -0.000029253 -0.004384167 0.000725043 0.006732493 0.001499479 0.005836049 -0.003525013 0.001034536 -0.006628690 0.000322257 0.001425148 0.002705874 -0.012792297 -0.007907376 0.006015945 0.001261991 -0.001442975 0.002732614 -0.000796375 0.005731239 -0.003354719 -0.014652924 -0.003544787 -0.004596945 0.002986418 -0.002761144 0.048109579 0.009408282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.915507192251 -847.915543034452 -0.000035842200 -847.915542941906 0.000000092546 -847.915543234155 -0.000000292249 -847.915543244295 -0.000000010140 -847.915543247871 -0.000000003576 -847.915543248019 -0.000000000148 -847.915543247996 0.000000000022 -847.915543248 8 8.433212096256e+02 -5.037236651939e+03 1.811561984529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.984410 -13.973092 -9.912382 -9.911856 -9.911541 -9.911250 -9.910940 -9.908383 -9.905460 -9.905446 -9.903153 -9.902919 -9.902655 -9.902247 -9.901886 -9.901765 -9.900885 -9.899941 -9.899131 -9.898471 -9.892262 -0.831775 -0.812050 -0.782393 -0.768000 -0.726157 -0.678593 -0.671018 -0.668965 -0.666564 -0.644404 -0.630759 -0.598523 -0.562032 -0.550447 -0.540268 -0.534175 -0.530927 -0.512063 -0.500207 -0.461441 -0.452383 -0.435026 -0.423770 -0.417467 -0.408704 -0.404608 -0.401901 -0.392842 -0.391150 -0.385824 -0.375336 -0.371427 -0.367886 -0.366664 -0.354397 -0.352002 -0.339972 -0.334924 -0.321099 -0.320270 -0.317338 -0.312597 -0.307481 -0.305390 -0.303533 -0.296212 -0.291105 -0.283994 -0.282243 -0.278219 -0.223508 -0.222336 -0.220746 -0.207574 -0.163846 -0.153574 -0.038938 -0.035867 -0.034356 -0.025105 0.065944 0.077742 0.087392 0.090923 0.096908 0.098376 0.102025 0.106687 0.110003 0.113558 0.120078 0.126986 0.130098 0.133759 0.136252 0.139485 0.141128 0.143867 0.150251 0.154317 0.159209 0.162207 0.165096 0.169606 0.179862 0.181343 0.189353 0.192019 0.193976 0.198340 0.201742 0.207838 0.211049 0.217451 0.218957 0.226533 0.228243 0.234520 0.237981 0.242407 0.243194 0.257344 0.260247 0.269678 0.272394 0.279809 0.287087 0.288956 0.292542 0.294039 0.296892 0.309301 0.314623 0.321079 0.326352 0.333206 0.341022 0.347520 0.351803 0.352943 0.358054 0.361926 0.365087 0.368425 0.372153 0.373800 0.382444 0.384038 0.385973 0.391366 0.396607 0.402576 0.409694 0.414086 0.416919 0.420246 0.427945 0.431439 0.432466 0.450376 0.453600 0.464421 0.472247 0.478515 0.482232 0.491611 0.495248 0.513575 0.518778 0.532063 0.542851 0.560645 0.571023 0.576894 0.601989 0.602856 0.622387 0.630940 0.633708 0.640749 0.646114 0.660519 0.667747 0.683417 0.694396 0.702652 0.734443 0.743374 0.758535 0.785124 0.807407 0.827894 0.848533 0.852944 0.878243 0.895933 0.908485 0.916317 0.922152 0.928206 0.937059 0.944559 0.958079 0.968275 0.980411 0.990057 1.004761 1.015128 1.028550 1.033265 1.042256 1.047074 1.059880 1.067107 1.074721 1.085872 1.102342 1.110360 1.116506 1.130590 1.133043 1.145492 1.168580 1.179745 1.195557 1.198008 1.224327 1.233115 1.261395 1.268155 1.307210 1.309635 1.347193 1.375481 1.415845 1.461478 1.479308 1.502283 1.530971 1.619647 22.305062 22.386917 22.516227 22.543300 22.560760 22.563679 22.567730 22.574085 22.595284 22.598628 22.643141 22.651120 22.659507 22.682019 22.691333 22.697303 22.735282 22.780130 22.793583 31.527232 31.533300 22.050365 22.048862 15.956907 15.954946 15.958450 15.958213 15.955198 15.958418 15.957388 15.958286 15.955885 15.955545 15.955669 15.955666 15.956287 15.956324 15.954823 15.954442 15.954585 15.954414 15.956686 1.729721 1.759524 1.455464 1.491922 1.452826 1.493042 1.593499 1.605230 1.638963 1.570241 1.418029 1.559483 1.499124 1.362263 1.441807 1.498289 1.433883 1.425281 1.361194 0.978475 1.022456 1.084997 1.200624 1.106214 1.280401 1.199238 1.245911 1.213943 1.308724 1.274709 1.291073 1.148986 1.191133 1.148265 1.291151 1.199159 1.062562 1.226029 1.119851 1.194998 1.178050 1.121163 1.247004 1.226930 1.332766 1.337227 1.265858 1.477573 1.181761 1.466961 1.156828 1.131397 1.169244 1.230022 1.615762 1.676016 1.400390 1.367924 1.375848 1.451548 1.236170 1.072427 1.392024 1.156586 1.516941 1.277714 1.170519 1.190993 1.379670 1.202693 1.249652 1.270698 1.198352 1.161559 1.143008 1.090229 1.187603 1.124573 1.240783 1.273512 1.161560 1.366617 1.186224 1.413323 1.315116 1.218491 1.318008 1.193454 1.331370 1.279747 1.422330 1.392665 1.070414 1.072017 1.330158 1.402246 1.233817 1.233136 1.521655 1.231471 1.179809 1.274197 1.230691 1.509230 1.361082 1.385523 1.570007 1.631745 1.235454 1.388621 1.244985 1.603084 1.349417 1.237644 1.366053 1.195187 1.747194 1.755765 1.478112 1.544963 1.799756 1.837635 1.801959 1.925029 1.716333 1.733999 2.115745 2.310151 1.845343 1.855323 1.740522 1.742320 1.902640 1.722642 2.017448 1.723311 1.936993 2.016832 1.904635 2.030727 2.256053 1.816143 1.905733 1.911620 2.226118 2.255540 2.327632 2.047844 1.833657 2.044722 1.881414 1.904394 2.224448 1.885806 2.063277 2.247042 2.768895 2.751656 2.220385 2.516697 2.305411 2.010445 2.150280 2.175469 2.148486 2.673559 2.756543 2.285484 2.472292 2.380011 2.367233 2.558550 2.894103 2.456954 2.783125 2.942404 2.861215 2.911187 2.882172 2.968102 2.844464 2.957669 2.710761 2.880197 2.925925 3.015943 2.899726 2.745607 2.715377 2.957185 3.014132 2.617207 2.705071 2.835358 2.931209 2.842263 2.758608 2.624856 2.661915 2.661910 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 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-0.000003943 0.000005695 -0.000000734 -0.000002121 -0.000000200 0.000001148 0.000005379 0.000000985 -0.000003092 -0.000000761 0.000003483 0.000006571 -0.000001488 -0.000004092 0.000002737 -0.000000122 0.000004213 -0.000001665 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044060 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20096.inp" -scrdir="/scratch/" chk=000044060-Freq.chk nprocshared=8 mem=31GB #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 000044060 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 14 14 12 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 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 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 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| 0.000117 0.000021 0.095569 0.025186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.4379269867 262 608 262 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 47 47 47 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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.803988 0.000000 3.878872 7.583656 0.000000 2.480425 6.273578 1.555303 0.000000 1.477898 5.008409 2.584691 1.540652 0.000000 4.454099 7.878728 1.538485 2.549359 3.092873 0.000000 5.058118 8.851578 1.538364 2.586102 3.954919 2.540460 0.000000 1.479368 2.521215 5.074900 3.836405 2.492504 5.420719 6.388701 0.000000 2.472960 1.481300 6.341129 4.942012 3.829997 6.764399 7.520043 1.541926 0.000000 5.081872 8.405862 2.571944 3.259423 3.946512 1.419086 3.064545 6.074656 7.267577 0.000000 5.277929 9.047081 2.599650 2.963082 4.498554 3.587860 1.417583 6.721911 7.625224 3.708687 0.000000 4.938044 7.973488 2.569678 3.519110 3.517447 1.417366 3.700315 5.588473 7.055826 2.437627 4.905180 0.000000 6.317348 10.070926 2.546921 3.883733 5.096936 3.173595 1.420649 7.572412 8.788937 3.721267 2.434711 4.010452 0.000000 6.012058 8.971496 3.872891 4.524615 4.923724 2.460939 4.409171 6.787176 7.977551 1.411641 5.064145 2.817715 4.851728 0.000000 6.641056 10.381244 3.894830 4.370825 5.905429 4.771366 2.463903 8.099430 8.939130 4.739861 1.415090 6.049681 2.814171 5.983254 0.000000 5.895403 8.571313 3.874978 4.719702 4.591041 2.463868 4.875949 6.359503 7.789297 2.821818 6.000246 1.414341 5.078874 2.442766 7.070140 0.000000 7.493020 11.283472 3.858609 5.040404 6.371628 4.466694 2.466723 8.816663 9.949635 4.750049 2.820673 5.346723 1.410528 5.804525 2.440477 6.304043 0.000000 6.378149 9.052868 4.389210 5.135193 5.201684 2.851049 5.168113 6.920891 8.224302 2.451541 6.071095 2.449453 5.439528 1.415335 7.046835 1.413101 6.508996 0.000000 7.638368 11.429752 4.393762 5.243180 6.719265 5.136669 2.856244 9.054902 10.022493 5.190800 2.452865 6.241641 2.448428 6.317129 1.412140 7.208435 1.415525 7.246488 0.000000 4.451282 1.476983 8.071035 6.851250 5.528642 8.486780 9.353510 3.156272 2.472255 9.208567 9.648773 8.457309 10.481327 9.836246 10.972054 9.139650 11.708995 9.807638 11.938566 0.000000 4.905327 1.477237 8.743312 7.351593 6.216567 9.021986 9.933011 3.804197 2.458152 9.396295 9.977101 9.212661 11.217073 9.918622 11.264083 9.748825 12.375162 10.090461 12.402342 2.441935 0.000000 4.097305 7.645208 1.110655 2.157544 2.741278 2.142952 2.144367 5.140242 6.493250 3.442851 3.351594 2.601014 2.713606 4.600338 4.528541 4.011580 4.075970 4.832313 4.824287 7.935426 8.911235 0.000000 2.709585 6.363880 2.203524 1.106324 2.157089 2.796290 2.912479 4.079233 4.989313 2.996447 2.906390 3.949114 4.296196 4.216534 4.270653 4.944618 5.316117 5.057968 5.311785 7.150239 7.278640 3.087859 0.000000 2.691281 6.418559 2.181006 1.110272 2.173256 3.499002 2.746364 4.109779 5.030847 4.222414 2.838160 4.458763 4.023240 5.550298 4.133592 5.736473 5.021929 6.199438 5.072925 6.875287 7.461233 2.525782 1.782612 0.000000 2.175272 5.269300 2.770606 2.185105 1.122395 3.378551 4.169219 2.820763 4.251744 4.511569 4.931538 3.481059 5.100357 5.461730 6.290913 4.649729 6.421507 5.525287 6.937763 5.499191 6.608772 2.456690 3.086833 2.567872 0.000000 2.101625 5.115015 2.866298 2.178797 1.106336 2.778986 4.325673 2.702740 4.095556 3.483174 4.968699 2.989356 5.390557 4.206146 6.377721 3.811466 6.710020 4.351602 7.137635 5.769713 6.297297 3.133147 2.478426 3.089300 1.785121 0.000000 1.031058 4.060942 4.126038 2.679167 2.085552 4.997012 5.107544 2.087109 2.673727 5.679878 5.182854 5.584581 6.370049 6.743791 6.466559 6.668078 7.451521 7.187863 7.499105 4.526672 5.092051 4.269394 3.002291 2.445467 2.535217 2.975818 0.000000 2.110637 2.780546 5.203256 4.117621 2.719903 5.226625 6.601090 1.105532 2.163216 5.761462 7.021625 5.254246 7.748429 6.264595 8.425011 5.805209 9.038172 6.288444 9.343290 3.609451 3.979163 5.341286 4.240230 4.644791 3.139659 2.458688 2.982102 0.000000 2.171502 2.755626 5.308367 4.246788 2.814933 5.719226 6.667002 1.118712 2.197740 6.577364 7.151175 5.690541 7.729319 7.298222 8.521380 6.513233 9.009818 7.273828 9.367769 2.839163 4.199842 5.134793 4.732552 4.435059 2.681897 3.114917 2.533503 1.784846 0.000000 2.679166 2.163990 6.473925 5.019579 4.102695 7.132799 7.516781 2.188075 1.124899 7.699594 7.511528 7.535780 8.790963 8.558798 8.754740 8.415970 9.873899 8.894474 9.863482 2.686961 2.904074 6.581803 5.132093 4.857214 4.445161 4.627481 2.427770 3.091902 2.604539 0.000000 2.697447 2.111288 6.433097 4.984472 4.060830 6.759873 7.533016 2.150562 1.104766 7.049157 7.502420 7.184192 8.866343 7.705100 8.786014 7.833556 9.975978 8.079096 9.945966 3.397724 2.542522 6.766216 4.784939 5.149440 4.725620 4.203285 3.000990 2.444517 3.087855 1.788227 0.000000 5.181261 8.614725 2.770115 3.237524 4.227134 2.178492 2.842408 6.329562 7.373011 1.096601 3.065370 3.432423 3.664211 2.175622 4.001974 3.918266 4.479393 3.442980 4.627238 9.484217 9.506045 3.811505 2.712527 4.045070 4.928222 3.953385 5.658211 6.126172 6.937378 7.707005 7.053286 0.000000 4.615459 8.289075 2.827249 2.590414 4.095210 3.815586 2.182726 6.084853 6.837221 3.841245 1.094971 5.176036 3.433936 5.194366 2.169368 6.251338 3.915504 6.263636 3.436842 8.974504 9.123373 3.681462 2.264160 2.396538 4.712498 4.611202 4.486767 6.421802 6.631384 6.701182 6.629478 3.103786 0.000000 4.912504 7.830719 2.766014 3.682350 3.474157 2.177094 3.971977 5.456917 6.980084 3.433311 5.270387 1.097600 4.183021 3.915310 6.422461 2.177790 5.560707 3.441540 6.551442 8.125961 9.162397 2.339365 4.367272 4.467528 3.088133 3.136820 5.473346 5.233718 5.345193 7.397077 7.275128 4.340716 5.572716 0.000000 6.529168 10.165897 2.722340 4.224030 5.181696 3.066788 2.176984 7.647843 8.977251 3.839904 3.429225 3.516886 1.097407 4.795012 3.911539 4.541118 2.174115 5.098755 3.440722 10.496525 11.393478 2.561963 4.780676 4.492260 5.007847 5.371219 6.668398 7.753805 7.688138 9.051503 9.139589 4.083286 4.343134 3.541264 0.000000 6.709349 9.560698 4.746286 5.280875 5.757672 3.450643 5.090854 7.493495 8.564590 2.175506 5.521884 3.913844 5.537979 1.096147 6.300586 3.437152 6.315695 2.179979 6.668885 10.531185 10.391409 5.570134 4.785282 6.270057 6.403941 5.039771 7.437923 6.935392 8.105846 9.163302 8.167375 2.501419 5.593913 5.011440 5.600231 0.000000 7.065761 10.694401 4.774706 4.989594 6.522629 5.652728 3.451972 8.543118 9.224645 5.483331 2.177259 6.987704 3.910377 6.694394 1.096227 7.977782 3.436148 7.855634 2.177622 11.340754 11.463028 5.465835 4.730263 4.654715 7.004834 7.028635 6.818360 8.911015 9.044080 8.975050 8.988288 4.612123 2.489582 7.398447 5.007746 6.888744 0.000000 6.518921 8.879553 4.747333 5.573613 5.242452 3.453046 5.797650 6.789446 8.246622 3.917911 6.992724 2.178667 5.888696 3.438378 8.057463 1.096113 7.116692 2.179367 8.118821 9.344110 10.097582 4.688887 5.893687 6.558542 5.134888 4.442942 7.311801 6.179684 6.808937 8.920864 8.378214 5.014338 7.265537 2.504055 5.209979 4.346193 8.996427 0.000000 8.447844 12.213700 4.722023 6.009674 7.261943 5.190544 3.455486 9.725651 10.912392 5.499005 3.916738 5.879087 2.175263 6.408102 3.435963 6.738083 1.096090 6.980650 2.181328 12.584694 13.347966 4.789704 6.342014 6.012294 7.212743 7.559472 8.420170 9.923326 9.851008 10.847742 10.979192 5.336792 5.011588 6.029094 2.500092 6.913351 4.345426 7.451027 0.000000 7.282006 9.692477 5.485011 6.191599 6.173661 3.946876 6.230153 7.704298 8.966222 3.445014 7.098937 3.444104 6.434859 2.183443 8.019162 2.181549 7.436090 1.095828 8.177032 10.479955 10.677856 5.906663 6.061120 7.268236 6.496972 5.251694 8.140127 6.970327 8.063233 9.711170 8.782784 4.348093 7.282618 4.348023 6.057547 2.514374 8.801122 2.514505 7.836749 0.000000 8.673994 12.450756 5.489504 6.308735 7.797239 6.194077 3.952065 10.105108 11.027885 6.165594 3.447122 7.279264 3.442842 7.217810 2.181485 8.192371 2.184200 8.170164 1.095821 12.960165 13.390195 5.896549 6.333551 6.086017 8.016096 8.224531 8.492720 10.411462 10.425646 10.828455 10.928197 5.555244 4.340850 7.594132 4.347018 7.478883 2.513344 9.091156 2.517331 9.053636 0.000000 5.460256 2.120094 9.026733 7.853330 6.475666 9.344315 10.354582 4.086713 3.418123 10.051499 10.693469 9.210309 11.458018 10.581002 12.031709 9.788002 12.713902 10.459769 12.983273 1.104878 2.662003 8.868417 8.140331 7.933369 6.414574 6.608633 5.606361 4.342162 3.739700 3.731115 4.216837 10.380796 10.027606 8.865146 11.422035 11.263537 12.414570 9.902029 13.571305 11.056815 14.015043 0.000000 4.751531 2.175479 8.385919 7.106025 5.922126 8.978442 9.559851 3.687420 2.817972 9.727177 9.752994 9.059925 10.701498 10.473177 11.014537 9.859671 11.860931 10.539027 12.009793 1.121503 2.784200 8.234030 7.424183 6.954823 5.875018 6.340149 4.580455 4.367196 3.376965 2.565991 3.731047 9.913870 9.051253 8.698796 10.784878 11.169467 11.317905 10.123239 12.750292 11.275196 12.993312 1.800752 0.000000 4.115011 2.129591 7.442769 6.355709 4.967017 7.856249 8.770764 2.828439 2.719605 8.700346 9.201312 7.716929 9.812017 9.338523 10.539785 8.432289 11.074475 9.218437 11.411358 1.103006 3.400450 7.191735 6.797350 6.409863 4.754328 5.219850 4.232424 3.298279 2.158309 2.963951 3.765758 9.061160 8.628676 7.287230 9.742701 10.114516 10.999778 8.578000 11.898460 9.913137 12.449352 1.783342 1.799734 0.000000 4.917575 2.122333 8.647793 7.248581 6.207283 8.817357 9.801615 3.965823 2.686463 9.028866 9.778084 9.081195 11.121691 9.475627 11.049789 9.529867 12.254622 9.720745 12.227571 3.396206 1.104313 8.945105 7.017364 7.448800 6.763486 6.174879 5.218429 3.955338 4.601613 3.291929 2.304737 9.088072 8.883871 9.162608 11.344299 9.848040 11.206592 9.936989 13.250768 10.260487 13.203691 3.653372 3.806336 4.230502 0.000000 5.224222 2.181918 9.098748 7.639533 6.631914 9.537208 10.185045 4.310332 2.812749 9.927081 10.114466 9.836746 11.493850 10.562805 11.339070 10.482166 12.584654 10.831259 12.519556 2.791745 1.120693 9.266604 7.566200 7.593119 7.019613 6.872458 5.196269 4.710335 4.681721 2.821950 2.901804 9.942806 9.219657 9.764147 11.743235 11.030571 11.458933 10.888871 13.578167 11.480288 13.468159 3.107695 2.668361 3.816992 1.800508 0.000000 5.830369 2.120716 9.622650 8.286250 7.062495 9.824360 10.872315 4.597476 3.408412 10.219819 10.985718 9.896518 12.123771 10.654836 12.294233 10.348738 13.320006 10.719510 13.404042 2.663882 1.105208 9.737467 8.251036 8.438342 7.373134 7.065827 6.065237 4.648252 4.838448 3.889013 3.575140 10.399348 10.158760 9.808390 12.238105 11.133368 12.524536 10.603365 14.270527 11.239667 14.407203 2.403892 3.106027 3.656210 1.787569 1.798223 0.000000 C19H26N2 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 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:20,21,18,19,14,16,15,17,10,12,11,13,4,5,8,9,6,7,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:47NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s3;s1;s2s8;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s2;s3;s4;s4;s5;s5;s1;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4277852 0.1172217 0.0995344 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= 15931 NPrTT= 79920 LenC2= 13111 LenP2D= 40438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.65D-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= 248 248 248 248 250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -847.566508104692 -847.693412538898 -0.126904434206 -847.908326974118 -0.214914435220 -847.909297703223 -0.000970729105 -847.915006884413 -0.005709181190 -847.915346534626 -0.000339650213 -847.915370919061 -0.000024384435 -847.915374291517 -0.000003372455 -847.915551605600 -0.000177314083 -847.915552010723 -0.000000405124 -847.915551933685 0.000000077038 -847.915552069008 -0.000000135323 -847.915552076063 -0.000000007055 -847.915552076265 -0.000000000202 -847.915552076335 -0.000000000070 -847.915552076331 0.000000000005 -847.915552076 16 8.433211983127e+02 -5.037236710173e+03 1.811562032797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631192. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.34D+02 8.80D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 7.63D+01 1.56D+00. 141 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.05D-01 4.14D-02. 141 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.14D-05 6.22D-04. 71 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.39D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.64D-12 7.93D-08. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.11D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.801 -17.349 223.481 3.800 -15.799 181.245 338.630 -26.948 393.596 11.597 -50.834 363.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3083.600S 2017-05-11T14:04:24.000+02:00 -13.98441 -13.97309 -9.91238 -9.91186 -9.91154 -9.91125 -9.91094 -9.90838 -9.90546 -9.90545 -9.90315 -9.90292 -9.90265 -9.90225 -9.90189 -9.90177 -9.90089 -9.89994 -9.89913 -9.89847 -9.89226 -0.83177 -0.81205 -0.78239 -0.76800 -0.72616 -0.67859 -0.67102 -0.66897 -0.66656 -0.64440 -0.63076 -0.59852 -0.56203 -0.55045 -0.54027 -0.53418 -0.53093 -0.51206 -0.50021 -0.46144 -0.45238 -0.43502 -0.42377 -0.41747 -0.40870 -0.40461 -0.40190 -0.39284 -0.39115 -0.38582 -0.37534 -0.37143 -0.36789 -0.36666 -0.35440 -0.35200 -0.33997 -0.33492 -0.32110 -0.32027 -0.31734 -0.31260 -0.30748 -0.30539 -0.30353 -0.29621 -0.29110 -0.28399 -0.28224 -0.27822 -0.22351 -0.22234 -0.22075 -0.20757 -0.16384 -0.15357 -0.03894 -0.03587 -0.03436 -0.02511 0.06595 0.07774 0.08739 0.09092 0.09691 0.09838 0.10203 0.10669 0.11000 0.11356 0.12008 0.12699 0.13010 0.13376 0.13625 0.13949 0.14113 0.14387 0.15025 0.15432 0.15921 0.16221 0.16510 0.16961 0.17986 0.18134 0.18935 0.19202 0.19398 0.19834 0.20174 0.20784 0.21105 0.21745 0.21896 0.22653 0.22825 0.23452 0.23798 0.24241 0.24319 0.25735 0.26025 0.26968 0.27240 0.27981 0.28709 0.28896 0.29255 0.29405 0.29690 0.30930 0.31462 0.32108 0.32634 0.33321 0.34103 0.34752 0.35180 0.35294 0.35805 0.36193 0.36509 0.36842 0.37216 0.37380 0.38244 0.38404 0.38597 0.39137 0.39661 0.40257 0.40969 0.41409 0.41691 0.42025 0.42794 0.43144 0.43246 0.45038 0.45360 0.46442 0.47225 0.47852 0.48223 0.49161 0.49525 0.51357 0.51878 0.53207 0.54285 0.56064 0.57102 0.57690 0.60199 0.60286 0.62238 0.63094 0.63370 0.64075 0.64611 0.66052 0.66775 0.68342 0.69440 0.70265 0.73444 0.74337 0.75853 0.78512 0.80741 0.82789 0.84854 0.85294 0.87824 0.89593 0.90849 0.91632 0.92215 0.92820 0.93706 0.94456 0.95808 0.96827 0.98041 0.99006 1.00476 1.01513 1.02855 1.03326 1.04226 1.04708 1.05988 1.06710 1.07472 1.08587 1.10234 1.11036 1.11650 1.13059 1.13304 1.14549 1.16858 1.17975 1.19556 1.19801 1.22433 1.23312 1.26140 1.26816 1.30721 1.30964 1.34719 1.37548 1.41585 1.46148 1.47931 1.50228 1.53097 1.61965 22.30506 22.38692 22.51623 22.54330 22.56076 22.56368 22.56773 22.57409 22.59528 22.59863 22.64314 22.65112 22.65951 22.68202 22.69133 22.69730 22.73528 22.78013 22.79358 31.52723 31.53330 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 44 45 46 47 N N C 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 H H H H H -0.278668 -0.087425 -0.360932 -0.435980 -0.382595 0.512604 0.454242 -0.364377 -0.358308 -0.384180 -0.418508 -0.456125 -0.400069 -0.230430 -0.249317 -0.227851 -0.232195 -0.247167 -0.245161 -0.617889 -0.613666 0.208228 0.224271 0.192899 0.164633 0.236714 0.232788 0.228587 0.179160 0.158717 0.230520 0.243289 0.247961 0.230948 0.234656 0.222998 0.222612 0.223824 0.223155 0.226781 0.226773 0.222398 0.183513 0.225424 0.228682 0.184869 0.219597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C C C C C C C C C -0.045880 -0.087425 -0.152704 -0.018810 0.018752 0.512604 0.454242 0.043369 0.030928 -0.140891 -0.170548 -0.225176 -0.165413 -0.007432 -0.026705 -0.004026 -0.009040 -0.020386 -0.018388 0.013446 0.019483 0.00000 -2.22136842e-01 -3.62131741e-01 -3.47343855e-01 2.36801212e+02 -1.73490561e+01 2.23481119e+02 3.80017074e+00 -1.57992320e+01 1.81244664e+02 -8.7725 -3.6863 -0.0004 -0.0002 0.0004 1.8816 14.1739 25.0357 26.5801 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8954 24.9785 26.3129 31.1343 36.8069 55.2477 66.4614 80.9813 106.4873 123.0238 141.2807 172.8590 182.4661 209.8734 217.5844 223.2054 239.2185 259.7984 290.7426 333.2738 356.3178 376.8361 402.3540 403.1324 439.5625 461.6384 472.1188 499.2258 564.0944 582.7431 614.2833 617.2863 631.0076 688.3338 703.8858 705.5442 734.0154 761.1885 780.3348 805.4420 819.3635 833.6158 849.9834 853.1303 854.0008 920.6093 924.5074 975.3702 976.3571 985.6773 990.6494 992.4796 993.6190 995.5472 1010.8191 1026.6173 1028.2235 1032.9596 1038.5174 1049.2101 1058.5578 1075.4425 1080.0941 1091.8569 1095.9692 1110.1395 1134.6004 1145.1882 1159.4272 1170.8521 1171.6442 1187.7804 1190.4306 1192.2177 1203.5059 1211.3204 1237.6336 1251.1396 1264.0465 1278.5429 1293.5416 1295.6796 1307.1055 1322.4402 1335.5224 1339.2848 1365.8634 1379.7083 1383.8389 1395.9772 1418.6020 1436.5095 1440.0236 1440.6318 1451.9892 1460.7843 1461.7440 1464.3970 1474.2012 1476.3648 1480.2855 1483.8767 1484.2272 1488.1285 1497.4078 1589.9466 1592.8457 1609.0709 1614.1740 2807.7390 2828.4662 2837.9821 2855.9337 2868.8556 2961.9069 2968.0029 3017.8600 3018.0491 3026.3934 3029.5437 3045.2452 3049.6394 3077.8522 3086.5061 3111.6298 3114.3558 3119.7276 3122.9975 3132.0697 3136.7270 3142.8597 3148.8751 3161.0436 3162.4242 3412.5489 3.4660 3.6126 3.0575 3.8283 4.0455 4.3256 3.9344 1.7626 3.5698 3.1878 2.1088 4.4104 2.8314 1.7700 3.3943 1.1079 1.9210 3.0958 4.3089 2.8344 3.2892 2.4930 2.8112 2.8120 2.9268 2.9678 3.3880 3.4577 3.3218 3.4313 5.7647 6.2750 4.4226 1.3175 1.7616 1.6709 2.6025 1.6442 2.0152 1.3560 2.7452 1.9302 1.8901 1.2535 1.4596 1.4272 1.5410 1.3944 1.4062 3.5139 5.7451 1.7650 1.3533 2.1908 2.7493 2.2145 2.2273 1.4675 2.0219 2.4961 2.3364 1.8535 1.6908 1.3676 1.8355 1.8899 1.3654 3.5420 1.5654 1.0620 1.0524 1.1173 2.2853 1.1863 2.1020 1.7346 1.3813 1.5835 2.4264 1.3177 1.2125 1.2470 1.3945 1.3595 1.2724 1.3302 1.4397 6.3481 6.9576 1.4594 1.1460 2.2148 1.1791 2.0845 1.2164 1.0513 1.0908 1.0702 1.0769 1.0598 2.2210 1.7804 1.1927 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