Gaussian 09 GINC-KIMIK2033 CBGUSER 000037335 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19850.inp" -scrdir="/scratch/" chk=000037335.chk nprocshared=4 mem=7GB #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 000037335 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 7 9 5 29 8 17 18 8 40 6 7 21 8 22 23 24 25 10 12 11 13 14 15 16 26 19 27 16 28 20 30 31 32 33 34 35 36 37 20 38 39 1.4236 1.3695 1.4299 0.9725 1.3996 1.4614 1.4595 1.301 1.0229 1.5308 1.5257 1.0948 1.5304 1.0981 1.0938 1.0964 1.0976 1.4025 1.3936 1.4153 1.4046 1.4045 1.4043 1.3917 1.0865 1.3951 1.0878 1.3952 1.088 1.3951 1.0881 1.0861 1.0952 1.0949 1.0948 1.095 1.0938 1.0947 1.3919 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 8 8 17 8 2 2 2 6 6 7 5 5 5 8 8 22 1 1 1 5 5 24 3 3 4 1 1 10 9 9 11 10 10 14 9 9 16 10 10 19 11 11 16 11 11 20 12 12 14 3 3 3 32 32 33 3 3 3 35 35 36 13 13 20 15 15 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 29 17 18 18 40 6 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 4 6 6 10 12 12 11 13 13 14 15 15 16 26 26 19 27 27 16 28 28 20 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 19 39 39 116.7255 107.8699 120.9424 122.965 115.8474 110.5567 109.2271 108.6061 106.1684 111.3991 111.2519 110.0144 110.6959 109.8574 111.1306 107.4795 110.6119 106.9256 108.9423 107.8919 111.1557 110.2805 109.5537 109.0016 125.6625 119.7312 114.6017 121.2282 117.8315 120.9403 119.1482 121.5825 119.2692 119.2758 119.2794 121.4448 119.9081 121.036 119.0529 120.6747 121.1341 118.1912 120.6766 120.5383 118.7851 120.6922 120.5382 118.7696 120.051 120.0091 119.9397 110.3236 112.5487 110.144 107.0908 108.9904 107.6171 112.3175 111.0858 110.0518 106.583 107.6486 109.0051 120.0555 119.9548 119.9897 120.029 119.9595 120.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 29 29 29 17 17 18 18 8 8 8 18 18 18 8 8 8 17 17 17 40 40 2 2 2 7 7 7 21 21 21 2 2 2 6 6 6 21 21 21 5 5 22 22 23 23 1 1 12 12 1 1 10 10 9 9 13 13 9 9 11 11 10 10 15 15 10 10 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 30 30 13 13 38 38 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 7 7 7 9 9 5 5 5 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 5 24 25 10 12 6 7 21 4 6 4 6 32 33 34 32 33 34 35 36 37 35 36 37 3 6 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 3 4 3 4 3 4 11 13 11 13 16 26 16 26 14 15 14 15 19 27 19 27 16 28 16 28 20 30 20 30 14 31 14 31 20 38 20 38 12 31 12 31 19 39 19 39 15 39 15 39 149.0088 -91.2632 28.1957 -120.0553 59.9914 -60.2154 61.4623 179.7311 0.819 -179.9973 174.8923 -5.924 -56.957 -176.503 63.4066 128.567 9.0209 -111.0695 171.5439 52.2736 -68.5421 -14.1035 -133.3737 105.8106 -0.5653 -179.7857 -57.0604 61.4829 179.6099 -177.0341 -58.4908 59.6362 59.8162 178.3595 -63.5135 58.5579 -59.6777 -179.6515 178.8978 60.6622 -59.3116 -57.2484 -175.4841 64.5421 -88.3532 90.9174 151.6694 -29.06 35.2755 -145.4539 -179.9587 0.0414 -0.0069 179.9932 179.9781 0.6187 0.0247 -179.3348 -0.0147 -179.9916 179.9852 0.0083 -179.9939 0.0283 0.0062 -179.9716 0.0188 179.9768 179.9952 -0.0468 -0.0256 179.9901 179.998 0.0137 -0.0205 -179.8625 179.3516 -0.4904 -0.0036 -179.9913 179.9748 -0.0129 -0.0012 179.8408 -179.9599 -0.1178 0.0284 -179.9934 -179.987 -0.0088 -0.0136 -179.9918 179.9741 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10963 LenP2D= 34563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00082 0.00182 0.00361 0.00501 0.00556 0.00833 0.01644 0.01881 0.01984 0.01999 0.02031 0.02084 0.02089 0.02093 0.02099 0.02106 0.02161 0.02164 0.02169 0.02177 0.02179 0.02189 0.02222 0.02631 0.03298 0.03983 0.04595 0.05048 0.05581 0.05717 0.05827 0.06092 0.07194 0.07346 0.07404 0.07539 0.07873 0.09395 0.11177 0.12675 0.13741 0.14792 0.15778 0.15822 0.15981 0.15999 0.16001 0.16010 0.16016 0.16029 0.16116 0.16298 0.16329 0.16477 0.17272 0.17592 0.20050 0.21960 0.22013 0.22466 0.22610 0.22852 0.23484 0.24173 0.24508 0.24820 0.25187 0.26402 0.27496 0.28659 0.29270 0.30748 0.31656 0.33752 0.33882 0.34053 0.34114 0.34178 0.34211 0.34259 0.34284 0.34453 0.34656 0.35014 0.35044 0.35075 0.35257 0.35262 0.35273 0.35407 0.36133 0.36345 0.38140 0.38644 0.39248 0.39844 0.41443 0.42116 0.43503 0.43944 0.44208 0.44508 0.45580 0.45746 0.45810 0.46502 0.47136 0.47642 0.49844 0.55676 0.56639 0.68690 0.99094 RFO step: Lambda=-5.62312761D-08. 1 2 3 0.00158886 0.00000345 0.00000000 0.00000257 0.00000091 0.00000091 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 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 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 2.77920 2.64389 2.74536 1.94034 2.63574 2.78314 2.78313 2.50629 1.95257 2.94510 2.89092 2.10383 2.89505 2.09739 2.09283 2.09331 2.10038 2.73048 2.64911 2.73434 2.70512 2.71367 2.71063 2.70231 2.06605 2.64224 2.06651 2.63480 2.07086 2.64039 2.07258 2.07081 2.09150 2.08137 2.09618 2.09347 2.09297 2.07553 2.70319 2.07047 2.07099 2.05694 1.78329 2.07339 2.17641 2.02909 2.03490 1.94359 1.88733 1.93736 1.92378 1.88157 1.88973 1.96640 1.90562 1.89416 1.89909 1.91773 1.87884 1.87846 1.92162 1.90134 1.90250 1.94400 1.91564 2.17265 2.06188 2.04866 2.00340 2.17202 2.10775 2.06936 2.12687 2.08695 2.08785 2.06859 2.12673 2.09042 2.11455 2.07821 2.10213 2.06757 2.11345 2.09617 2.08039 2.10662 2.11144 2.07047 2.10128 2.11478 2.07183 2.09658 1.93855 1.90448 1.95541 1.88211 1.89335 1.88786 1.93032 1.93850 1.93733 1.88893 1.87814 1.88862 2.09977 2.09486 2.08855 2.09748 2.09704 2.08866 -3.10488 -1.03326 1.06826 3.12771 -0.02049 0.94352 3.05965 -1.15302 -0.03160 3.10859 3.00666 -0.13634 -0.94300 -3.01556 1.17749 2.29330 0.22073 -1.86939 -2.07326 2.11220 0.01017 0.96736 -1.13036 3.05079 -0.02453 3.11846 -0.95051 1.16161 -3.07823 -3.04522 -0.93311 1.11024 1.17867 -2.99240 -0.94905 1.48464 -0.59921 -2.71550 -2.67019 1.52915 -0.58714 -0.61593 -2.69978 1.46712 -2.89906 0.24122 1.26829 -1.87461 -0.78473 2.35556 3.12593 -0.01802 -0.00932 3.12991 -3.12861 0.01693 0.00601 -3.13164 0.00577 -3.13830 -3.13351 0.00560 3.13931 -0.01100 -0.00467 3.12821 0.00102 3.13947 -3.13801 0.00044 -0.00216 3.14124 3.13690 -0.00289 0.00105 -3.13994 3.13877 -0.00221 0.00019 3.13807 -3.13246 0.00542 -0.00454 3.13643 3.14024 -0.00197 -0.00230 -3.14032 3.13746 -0.00056 0.00334 3.14138 -3.13456 0.00348 0.00002 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 0.00009 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00006 0.00025 -0.00006 0.00011 -0.00009 -0.00002 -0.00008 -0.00001 -0.00015 0.00008 -0.00006 0.00008 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00008 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00024 0.00001 0.00004 -0.00010 -0.00018 -0.00014 0.00032 0.00012 -0.00002 -0.00002 -0.00007 0.00001 0.00010 -0.00012 0.00011 -0.00010 -0.00005 0.00005 -0.00015 0.00023 0.00001 0.00004 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-0.00016 0.00005 0.00005 0.00009 -0.00009 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00030 -0.00022 -0.00024 -0.00002 0.00002 -0.00017 -0.00021 -0.00025 0.00028 0.00022 -0.00035 -0.00041 0.00041 0.00043 0.00039 0.00100 0.00101 0.00097 0.00093 0.00093 0.00112 0.00031 0.00031 0.00050 -0.00009 -0.00003 0.00000 0.00006 -0.00005 0.00002 0.00009 -0.00002 -0.00002 0.00004 -0.00006 -0.00006 -0.00011 -0.00013 -0.00006 -0.00011 -0.00013 0.00003 -0.00002 -0.00004 0.00026 0.00020 0.00015 0.00009 0.00024 0.00018 -0.00011 -0.00016 -0.00015 -0.00020 0.00009 0.00015 0.00013 0.00019 0.00004 0.00000 0.00009 0.00005 0.00003 0.00004 -0.00002 -0.00001 0.00008 0.00011 0.00012 0.00015 -0.00004 -0.00004 -0.00008 -0.00008 -0.00001 -0.00004 -0.00007 -0.00010 -0.00002 -0.00003 -0.00003 -0.00005 -0.00009 -0.00006 -0.00013 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 0.00011 0.00001 0.00034 -0.00017 0.00010 -0.00008 0.00004 -0.00005 0.00004 -0.00024 0.00006 -0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00009 -0.00034 0.00011 -0.00007 -0.00007 -0.00019 -0.00021 0.00029 0.00021 -0.00001 0.00002 0.00001 -0.00006 0.00008 -0.00007 0.00001 -0.00007 -0.00004 -0.00001 -0.00010 0.00020 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00013 -0.00003 0.00016 -0.00004 -0.00001 0.00004 0.00034 -0.00025 0.00002 -0.00008 0.00013 -0.00016 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00038 0.00020 0.00019 -0.00066 -0.00065 0.00017 0.00035 0.00010 0.00061 0.00012 -0.00318 -0.00366 0.00051 0.00065 0.00052 0.00400 0.00415 0.00401 0.00704 0.00708 0.00744 0.00333 0.00337 0.00373 -0.00053 -0.00004 -0.00039 -0.00026 -0.00028 -0.00029 -0.00016 -0.00018 -0.00056 -0.00043 -0.00045 0.00156 0.00171 0.00162 0.00152 0.00167 0.00158 0.00193 0.00208 0.00199 0.00084 0.00039 0.00076 0.00031 0.00073 0.00028 -0.00010 -0.00017 -0.00011 -0.00019 0.00011 0.00018 0.00013 0.00020 0.00000 -0.00006 0.00007 0.00002 0.00009 0.00010 0.00001 0.00002 0.00010 0.00008 0.00016 0.00014 -0.00003 -0.00001 -0.00009 -0.00007 -0.00003 -0.00007 -0.00010 -0.00014 -0.00002 -0.00002 -0.00004 -0.00004 -0.00008 -0.00004 -0.00007 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 2.77931 2.64390 2.74570 1.94017 2.63583 2.78306 2.78317 2.50624 1.95261 2.94486 2.89098 2.10376 2.89508 2.09738 2.09286 2.09330 2.10036 2.73047 2.64913 2.73436 2.70511 2.71367 2.71062 2.70230 2.06605 2.64225 2.06652 2.63481 2.07086 2.64040 2.07258 2.07081 2.09146 2.08137 2.09623 2.09354 2.09295 2.07549 2.70318 2.07047 2.07099 2.05694 1.78333 2.07330 2.17607 2.02920 2.03483 1.94352 1.88714 1.93715 1.92407 1.88177 1.88972 1.96643 1.90563 1.89410 1.89918 1.91767 1.87885 1.87839 1.92157 1.90133 1.90241 1.94420 1.91566 2.17261 2.06188 2.04869 2.00343 2.17200 2.10773 2.06937 2.12687 2.08694 2.08785 2.06859 2.12674 2.09044 2.11451 2.07823 2.10215 2.06760 2.11341 2.09618 2.08039 2.10661 2.11145 2.07046 2.10127 2.11477 2.07184 2.09657 1.93842 1.90445 1.95557 1.88208 1.89334 1.88790 1.93066 1.93825 1.93735 1.88884 1.87827 1.88846 2.09976 2.09484 2.08858 2.09747 2.09702 2.08869 -3.10450 -1.03306 1.06845 3.12704 -0.02113 0.94369 3.06000 -1.15292 -0.03099 3.10871 3.00349 -0.14000 -0.94249 -3.01491 1.17802 2.29730 0.22488 -1.86538 -2.06623 2.11927 0.01760 0.97069 -1.12699 3.05452 -0.02506 3.11841 -0.95090 1.16134 -3.07850 -3.04551 -0.93327 1.11007 1.17811 -2.99283 -0.94950 1.48620 -0.59750 -2.71388 -2.66867 1.53082 -0.58556 -0.61400 -2.69770 1.46911 -2.89822 0.24162 1.26905 -1.87430 -0.78399 2.35584 3.12584 -0.01819 -0.00944 3.12971 -3.12850 0.01711 0.00614 -3.13144 0.00577 -3.13835 -3.13344 0.00562 3.13939 -0.01089 -0.00466 3.12824 0.00112 3.13956 -3.13786 0.00058 -0.00219 3.14122 3.13681 -0.00296 0.00101 -3.14001 3.13867 -0.00235 0.00017 3.13805 -3.13250 0.00538 -0.00463 3.13639 3.14017 -0.00200 -0.00228 -3.14028 3.13746 -0.00054 0.00335 3.14136 -3.13455 0.00347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000012 0.008865 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 7 9 5 29 8 17 18 8 40 6 7 21 8 22 23 24 25 10 12 11 13 14 15 16 26 19 27 16 28 20 30 31 32 33 34 35 36 37 20 38 39 1.4707 1.3991 1.4528 1.0268 1.3948 1.4728 1.4728 1.3263 1.0333 1.5585 1.5298 1.1133 1.532 1.1099 1.1075 1.1077 1.1115 1.4449 1.4019 1.4469 1.4315 1.436 1.4344 1.43 1.0933 1.3982 1.0936 1.3943 1.0959 1.3972 1.0968 1.0958 1.1068 1.1014 1.1093 1.1078 1.1076 1.0983 1.4305 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 8 8 17 8 2 2 2 6 6 7 5 5 5 8 8 22 1 1 1 5 5 24 3 3 4 1 1 10 9 9 11 10 10 14 9 9 16 10 10 19 11 11 16 11 11 20 12 12 14 3 3 3 32 32 33 3 3 3 35 35 36 13 13 20 15 15 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 29 17 18 18 40 6 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 4 6 6 10 12 12 11 13 13 14 15 15 16 26 26 19 27 27 16 28 28 20 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 19 39 39 117.8541 102.1749 118.7968 124.6989 116.2585 116.591 111.3596 108.1363 111.0026 110.2245 107.8058 108.2738 112.6667 109.1842 108.5274 108.8099 109.8779 107.6493 107.6278 110.1006 108.9388 109.0055 111.3832 109.7582 124.4834 118.1372 117.3794 114.7864 124.4474 120.765 118.5657 121.8607 119.5734 119.6252 118.5218 121.8528 119.772 121.1547 119.0729 120.4431 118.4631 121.0919 120.1019 119.1974 120.7004 120.9766 118.629 120.3943 121.168 118.707 120.125 111.0706 109.1186 112.0369 107.8371 108.481 108.1664 110.5993 111.0679 111.0011 108.2276 107.6093 108.21 120.3077 120.0268 119.6651 120.1765 120.1516 119.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 29 29 29 17 17 18 18 8 8 8 18 18 18 8 8 8 17 17 17 40 40 2 2 2 7 7 7 21 21 21 2 2 2 6 6 6 21 21 21 5 5 22 22 23 23 1 1 12 12 1 1 10 10 9 9 13 13 9 9 11 11 10 10 15 15 10 10 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 30 30 13 13 38 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 7 7 7 9 9 5 5 5 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 5 24 25 10 12 6 7 21 4 6 4 6 32 33 34 32 33 34 35 36 37 35 36 37 3 6 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 3 4 3 4 3 4 11 13 11 13 16 26 16 26 14 15 14 15 19 27 19 27 16 28 16 28 20 30 20 30 14 31 14 31 20 38 20 38 12 31 12 31 19 39 19 39 15 39 15 -177.8965 -59.2013 61.2066 179.2044 -1.1738 54.0598 175.3049 -66.063 -1.8104 178.109 172.269 -7.8117 -54.0299 -172.7791 67.4654 131.3964 12.6471 -107.1084 -118.7891 121.0199 0.5825 55.4259 -64.7651 174.7975 -1.4057 178.6744 -54.4601 66.5551 -176.3694 -174.4785 -53.4632 63.6123 67.5328 -171.452 -54.3765 85.0635 -34.3321 -155.5866 -152.9907 87.6137 -33.6407 -35.2904 -154.686 84.0595 -166.1039 13.8212 72.6674 -107.4074 -44.9615 134.9636 179.1028 -1.0325 -0.5343 179.3304 -179.2563 0.97 0.3441 -179.4296 0.3308 -179.8111 -179.537 0.3211 179.8692 -0.63 -0.2675 179.2334 0.0583 179.8785 -179.7949 0.0252 -0.1238 179.9798 179.731 -0.1655 0.0599 -179.9053 179.8383 -0.1269 0.0108 179.7982 -179.4767 0.3107 -0.2604 179.7044 179.9222 -0.1131 -0.1316 -179.9269 179.763 -0.0322 0.1913 179.9876 -179.5968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 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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 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 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1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13217 0.85954 0.93183 0.89462 0.97766 1.34883 1.16011 0.13288 0.45917 0.35440 1.13229 0.85949 0.94631 0.89920 1.34448 1.05753 1.06174 0.50139 0.24979 0.32957 1.15910 0.83124 0.81253 0.66121 1.01674 0.99711 1.08620 0.16924 0.12452 0.26358 1.15983 0.83030 0.89134 0.77831 0.92771 1.06817 0.93042 0.12630 0.35691 0.27114 1.17439 0.81401 0.74556 0.52047 0.87931 0.94248 0.74770 0.02261 0.22603 0.01992 1.17422 0.81410 0.72719 0.65518 0.86758 0.92251 0.91036 0.07417 0.21066 0.19993 1.17436 0.81408 0.74813 0.59854 0.81095 0.93773 0.86948 0.03813 0.16373 0.16711 1.17449 0.81404 0.77820 0.25473 0.87925 0.81367 0.83072 0.07237 0.08457 0.11618 1.17434 0.81380 0.77253 0.28071 0.79732 0.96390 0.81353 -0.00278 -0.04503 0.17855 1.17423 0.81371 0.75676 0.40378 0.91453 0.92401 0.82812 -0.11059 -0.01407 0.14065 1.17428 0.81376 0.76045 0.38429 0.90509 0.93531 0.80918 -0.24701 -0.07910 0.10666 1.17429 0.81404 0.74918 0.52664 0.91529 0.92216 0.82020 0.09689 0.14336 0.23508 1.17434 0.81398 0.75276 0.54188 0.93102 0.91083 0.78910 0.20790 0.04858 0.21714 1.17432 0.81400 0.74996 0.55169 0.91895 0.91384 0.80571 0.21122 0.10099 0.23154 1.17434 0.81398 0.75243 0.54120 0.91731 0.91636 0.79841 0.19751 0.08626 0.23746 1.17437 0.81410 0.75360 0.51508 0.90249 0.93478 0.79192 0.01231 0.11644 0.21973 1.17422 0.81439 0.73365 0.68847 0.83932 0.91629 0.95076 0.12037 0.20747 0.20918 1.17422 0.81436 0.73525 0.69302 0.91636 0.91857 0.86934 0.17956 0.19848 0.14664 1.17437 0.81411 0.75449 0.51196 0.90225 0.93355 0.79422 0.01071 0.13193 0.21832 1.17437 0.81411 0.75550 0.51264 0.90764 0.93170 0.78852 0.05633 0.11699 0.18740 0.52127 0.24600 0.51103 0.24046 0.51828 0.27052 0.52161 0.27804 0.51777 0.27528 0.51852 0.24357 0.51609 0.21431 0.51979 0.23908 0.49714 0.16874 0.51979 0.23856 0.52072 0.24843 0.51455 0.23581 0.51478 0.26487 0.51547 0.24260 0.51535 0.26097 0.51851 0.24400 0.51778 0.24924 0.52066 0.24560 0.52084 0.24651 0.51853 0.26631 -0.8047 2.2407 4.5981 5.1779 -107.0056 -104.6958 -125.7845 -14.5274 -6.2153 -3.0124 5.4897 7.7995 -13.2892 -14.5274 -6.2153 -3.0124 39.3903 -3.7369 -0.6091 22.8109 101.7700 51.8301 9.9068 0.5901 -3.4855 -9.3619 -8192.3213 -1567.9261 -588.3515 -421.9722 74.1654 18.6864 -17.8197 -22.2946 8.5177 -1668.2590 -1635.4578 -378.5014 -31.6664 -10.7349 -11.4794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070810 0.000000 6.162649 4.337693 0.000000 5.089017 2.604294 2.408118 0.000000 2.421963 1.452783 3.847195 2.772588 0.000000 3.751723 2.487713 2.511522 2.444342 1.558479 0.000000 1.470690 2.415473 5.038699 4.273482 1.529807 2.533294 0.000000 4.962522 2.962623 1.394772 1.326271 2.572171 1.531995 3.907558 0.000000 1.399088 4.310555 7.402283 6.455679 3.735817 4.935262 2.458274 6.257469 0.000000 2.395878 5.260263 8.519145 7.380020 4.805452 6.127678 3.750933 7.334279 1.444909 0.000000 3.724637 6.591150 9.825592 8.780351 6.144298 7.393895 4.943184 8.676000 2.486129 1.446948 0.000000 2.478198 4.993239 7.791844 7.143925 4.386327 5.304183 2.882905 6.759538 1.401851 2.474905 2.854656 0.000000 2.787700 5.252612 8.555697 7.173532 4.912256 6.341461 4.257638 7.328169 2.514067 1.431490 2.487438 3.790839 0.000000 4.244308 7.048453 10.106241 9.289405 6.549450 7.628635 5.152281 9.031282 2.847797 2.491995 1.436012 2.460225 3.796696 0.000000 4.872105 7.653973 10.967486 9.792540 7.275174 8.594515 6.205825 9.792875 3.790196 2.476542 1.434405 4.288786 2.838412 2.508734 0.000000 3.763645 6.365779 9.192755 8.568463 5.809695 6.718280 4.312426 8.184653 2.449674 2.851026 2.452448 1.430001 4.282318 1.394277 3.774142 0.000000 7.382989 5.275925 1.472775 2.862169 5.024581 3.868617 6.350392 2.468497 8.684020 9.723201 11.076926 9.166404 9.616417 11.445149 12.156312 10.580469 0.000000 6.595306 5.229958 1.472770 3.766871 4.498949 2.964076 5.356310 2.540311 7.679047 8.893946 10.092599 7.843775 9.121122 10.197646 11.310820 9.175144 2.501479 0.000000 4.185852 6.528437 9.835344 8.378616 6.258365 7.693164 5.655823 8.612213 3.787235 2.456103 2.854563 4.930969 1.398214 4.290413 2.451093 5.121514 10.835539 10.437264 0.000000 5.057090 7.632351 10.975736 9.623046 7.327178 8.726367 6.501462 9.769467 4.290007 2.845401 2.464318 5.133184 2.453550 3.784374 1.397236 4.916726 12.053285 11.466671 1.430466 0.000000 2.462813 2.123530 4.072255 2.902446 1.113296 2.174721 2.155876 2.858902 3.839655 4.662337 6.066710 4.739339 4.504196 6.667430 7.060338 6.110699 5.121678 4.824096 5.769612 6.941902 0.000000 4.134566 2.795491 2.887373 3.078963 2.190324 1.109891 2.716675 2.162256 5.148173 6.465841 7.630766 5.253605 6.871044 7.681057 8.917770 6.629392 4.257179 3.032117 8.257182 9.191035 3.089328 0.000000 3.896097 3.423498 2.714887 3.247766 2.179967 1.107480 2.788066 2.174235 4.969130 6.141428 7.349466 5.279337 6.404176 7.545158 8.546164 6.638615 4.129109 2.769200 7.732822 8.714154 2.448634 1.789894 0.000000 2.123622 2.470519 5.452164 4.628769 2.161278 3.001593 1.107734 4.320913 2.751349 4.092009 5.138989 2.839401 4.753353 5.167641 6.452513 4.204052 6.748358 5.740844 6.126754 6.866184 3.038462 2.798104 3.473175 0.000000 2.111721 3.358352 5.015935 4.772419 2.194443 2.609486 1.111472 4.115335 2.749260 4.091152 5.135096 2.838305 4.757491 5.162810 6.448590 4.201272 6.423868 5.040614 6.129401 6.864708 2.679464 2.721031 2.446031 1.815179 0.000000 2.767533 4.736866 7.191335 6.766952 4.090166 4.750850 2.572738 6.249321 2.178610 3.473554 3.947599 1.093306 4.688380 3.437169 5.381872 2.181657 8.603834 7.123839 5.914446 6.205523 4.646619 4.518800 4.738087 2.340288 2.345464 0.000000 2.418057 4.452947 7.696571 6.207874 4.151589 5.606107 3.802980 6.452103 2.728381 2.176499 3.469747 4.123839 1.093552 4.665380 3.931853 4.909280 8.680731 8.373585 2.174871 3.452993 3.624900 6.237048 5.733561 4.405800 4.418317 4.842166 0.000000 5.339892 8.122328 11.165768 10.381933 7.638927 8.691324 6.225574 10.109626 3.943647 3.481010 2.190511 3.456556 4.674427 1.095850 2.740115 2.169114 12.517960 11.208810 4.928669 4.131649 7.759416 8.707787 8.582208 6.196082 6.190629 4.342401 5.621164 0.000000 3.922988 1.026781 3.782728 1.710672 1.947830 2.531388 3.260789 2.426533 5.234188 6.122256 7.495445 5.964731 5.964805 8.015688 8.503383 7.352172 4.508757 4.891392 7.186029 8.376229 2.349289 2.984480 3.517563 3.423710 4.078303 5.687332 5.061133 9.097089 0.000000 5.848423 8.651286 11.948373 10.832945 8.267167 9.547426 7.118746 10.793145 4.665905 3.466643 2.183566 4.922939 3.935167 2.729878 1.096762 4.116961 13.169268 12.227057 3.449511 2.169290 8.097591 9.812655 9.471000 7.298695 7.293430 5.995216 5.028582 2.502597 9.528206 0.000000 4.650837 7.040723 9.648197 9.205178 6.479174 7.220396 4.950934 8.723237 3.432049 3.946709 3.449085 2.179707 5.378060 2.162982 4.667540 1.095825 11.071831 9.493679 6.194069 5.897266 6.891073 6.988511 7.114346 4.711087 4.709690 2.487628 5.985756 2.503751 8.031266 4.827806 0.000000 7.379789 5.344404 2.136834 2.790591 5.106981 4.192849 6.527475 2.746313 8.729029 9.640060 11.033497 9.364895 9.375332 11.533102 12.018164 10.780565 1.106772 3.313149 10.514868 11.792285 4.979866 4.805846 4.422307 7.038212 6.675457 8.917930 8.386645 12.617277 4.498117 13.060547 11.363839 0.000000 8.208429 6.277626 2.108258 3.937119 5.900499 4.616041 7.136352 3.373084 9.467264 10.535236 11.858687 9.876095 10.474074 12.171951 12.958271 11.267477 1.101413 2.514139 11.696465 12.889685 5.985625 4.930757 4.683680 7.555234 7.072608 9.266446 9.563581 13.228672 5.561989 13.953278 11.705473 1.784616 0.000000 7.775468 5.326972 2.150681 2.957927 5.359593 4.288522 6.701877 2.854085 9.080431 10.141599 11.499330 9.539274 10.042638 11.850787 12.592856 10.960628 1.109252 3.170987 11.271130 12.495498 5.594178 4.500568 4.772595 6.943968 6.894991 8.945689 9.097908 12.925834 4.500811 13.607497 11.432335 1.798253 1.790356 0.000000 7.433629 5.851882 2.131752 4.369182 5.296144 3.751821 6.110946 3.254654 8.483288 9.754268 10.925990 8.545095 10.040635 10.950944 12.185118 9.857553 2.754300 1.107814 11.379986 12.390614 5.749157 3.551603 3.716612 6.337000 5.817736 7.741619 9.304593 11.945630 5.489508 13.082969 10.094752 3.765504 2.558094 3.127134 0.000000 7.107202 6.026154 2.137394 4.444463 5.148773 3.689069 5.979188 3.272052 8.169584 9.317780 10.502060 8.369748 9.496427 10.638627 11.674874 9.665327 2.830495 1.107553 10.764947 11.795064 5.280186 3.936308 3.222015 6.501012 5.553678 7.703465 8.752071 11.634785 5.671744 12.586054 9.997610 3.444175 2.523919 3.714640 1.794852 0.000000 5.887868 4.876967 2.129505 3.983465 3.998579 2.469481 4.594074 2.663175 6.861546 8.133045 9.261347 6.905277 8.496263 9.270734 10.525611 8.200798 3.439990 1.098322 9.839880 10.783252 4.442247 2.361875 2.123270 4.950168 4.149990 6.139963 7.840019 10.257792 4.755367 11.400938 8.467938 4.174878 3.595321 4.036835 1.780379 1.786972 0.000000 4.831137 6.838989 10.069198 8.490417 6.647343 8.089152 6.271970 8.848242 4.676027 3.450040 3.950146 5.908292 2.165323 5.386025 3.438204 6.192486 10.953855 10.781840 1.095644 2.190447 6.034403 8.747514 8.157157 6.800767 6.806664 6.843796 2.511238 6.006500 7.374488 4.348548 7.272169 10.529716 11.831139 11.386554 11.747566 11.074333 10.278055 0.000000 6.123851 8.618024 11.963007 10.558494 8.349947 9.760269 7.577411 10.756145 5.385924 3.941270 3.457721 6.203967 3.440568 4.671921 2.166006 5.893654 12.999674 12.485381 2.190745 1.095920 7.912921 10.255336 9.742199 7.946845 7.945306 7.283127 4.353812 4.835607 9.325368 2.502610 6.824774 12.687507 13.840145 13.446975 13.425290 12.786167 11.825294 2.515246 0.000000 6.083038 3.528456 2.588435 1.033255 3.800185 3.381441 5.306078 2.013311 7.459928 8.335499 9.749906 8.174082 8.042001 10.298877 10.718773 9.597220 2.460330 4.051552 9.191834 10.478874 3.837829 3.953090 4.098292 5.641352 5.788899 7.797210 7.037524 11.392539 2.549461 11.772283 10.237250 2.217280 3.553205 2.378324 4.526179 4.649027 4.509474 9.218641 11.379996 0.000000 0.8542267 0.1154078 0.1064855 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= 230 230 231 231 231 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10517 LenP2D= 33025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.064358606131 -880.107439612001 -0.043081005870 -880.336619463005 -0.229179851004 -880.298652597559 0.037966865445 -880.428641928010 -0.129989330451 -880.434626292925 -0.005984364915 -880.434865026846 -0.000238733921 -880.434961410716 -0.000096383870 -880.434972282952 -0.000010872236 -880.435145114422 -0.000172831470 -880.435145025366 0.000000089057 -880.435145542956 -0.000000517590 -880.435145711026 -0.000000168071 -880.435145737886 -0.000000026860 -880.435145740385 -0.000000002499 -880.435145740478 -0.000000000093 -880.435145740499 -0.000000000021 -880.435145740 17 8.773366609663e+02 -5.016793873313e+03 1.776592837404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16580778e-01 8.81561253e-01 1.80903103e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 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 -0.004456743 0.025024066 -0.026482828 0.002504938 0.017547487 -0.022155166 0.005788348 0.014162705 0.002477024 -0.009924675 -0.013291471 -0.007820405 0.003637766 -0.008102750 0.002709848 -0.009126311 0.011366285 0.009728765 -0.012860835 -0.001807787 0.013662301 0.011866725 -0.001899370 0.012540601 0.004883370 -0.031688953 0.010901632 -0.010048243 0.008603794 -0.008681673 0.010330595 -0.004284898 0.004342962 -0.010825981 -0.003365245 -0.003269058 -0.008408574 0.022618666 -0.008415638 0.008260046 -0.020671924 0.009153316 0.010277970 0.021223071 -0.001280872 0.021551276 0.002195916 0.008545876 -0.001433039 -0.007941615 -0.005684988 0.006300815 -0.005848646 0.002894709 -0.022581737 -0.000663820 -0.008850374 0.023876477 -0.001701896 0.010411638 0.002085242 0.005488336 -0.001731056 -0.002540394 -0.002779363 -0.002426142 0.003697347 0.002078910 0.008111951 -0.006480147 -0.009894781 0.002957642 0.003840591 0.000118043 0.007996283 -0.005536218 -0.003289522 -0.001679170 -0.004495693 -0.004970856 -0.001608416 0.005396785 0.002288560 0.001620006 -0.007393802 -0.015249012 -0.004492918 0.004765279 -0.002968156 0.002638184 0.002457958 -0.005391694 0.002203077 -0.002839004 0.000306557 -0.008738929 0.004212472 0.001972163 0.003593088 -0.010754551 -0.003316968 0.000226375 -0.003557479 0.003058196 -0.002338950 0.008318150 -0.000122095 0.000650434 0.002212782 -0.001377113 0.011177315 -0.002770814 0.005128531 -0.002634871 0.004202326 0.005185456 0.000278199 -0.014433021 0.002261194 -0.010529771 0.031688953 0.009578549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.479276436158 -880.479307225297 -0.000030789139 -880.479307239235 -0.000000013938 -880.479307302216 -0.000000062982 -880.479307357267 -0.000000055051 -880.479307359541 -0.000000002274 -880.479307359602 -0.000000000061 -880.479307359656 -0.000000000054 -880.479307359644 0.000000000012 -880.479307360 9 8.760835813376e+02 -4.925421112342e+03 1.731924329471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780939 -18.705551 -14.048184 -13.979092 -9.990747 -9.953714 -9.950342 -9.949791 -9.943522 -9.940721 -9.915741 -9.905009 -9.903126 -9.897646 -9.895009 -9.893611 -9.893565 -9.892670 -9.889723 -9.888674 -0.959861 -0.903093 -0.884930 -0.803694 -0.779878 -0.732444 -0.713626 -0.692004 -0.675504 -0.662042 -0.653461 -0.636313 -0.620367 -0.555978 -0.547993 -0.531392 -0.513789 -0.504051 -0.493754 -0.468068 -0.452404 -0.448267 -0.445663 -0.437367 -0.436665 -0.413472 -0.396291 -0.391136 -0.389063 -0.384475 -0.381595 -0.369060 -0.368001 -0.364766 -0.360129 -0.346560 -0.343540 -0.337239 -0.329680 -0.320740 -0.296974 -0.293570 -0.290425 -0.284983 -0.272668 -0.266009 -0.265121 -0.218563 -0.210155 -0.209097 -0.203667 -0.179651 -0.168329 -0.052751 -0.029673 -0.022760 0.010802 0.052122 0.056279 0.058838 0.062169 0.073952 0.084219 0.101564 0.103388 0.106200 0.111406 0.118995 0.121336 0.125512 0.131192 0.138254 0.143099 0.146496 0.150175 0.156133 0.159644 0.163707 0.174245 0.177128 0.182348 0.189873 0.193010 0.203799 0.208360 0.214797 0.219376 0.230481 0.235537 0.243463 0.252798 0.258741 0.262438 0.270361 0.272368 0.273893 0.279748 0.286034 0.292152 0.303470 0.307357 0.314801 0.322493 0.329156 0.335454 0.342605 0.346773 0.348642 0.354826 0.362542 0.368026 0.370774 0.372771 0.382592 0.389096 0.392475 0.397486 0.401153 0.410390 0.411781 0.413669 0.417070 0.424977 0.434748 0.437290 0.447177 0.452817 0.463152 0.469785 0.473140 0.478501 0.482261 0.492759 0.500020 0.519324 0.525146 0.545391 0.569472 0.582723 0.590062 0.599147 0.603545 0.630801 0.638646 0.646424 0.647910 0.666990 0.686509 0.715712 0.732636 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85935 0.94342 0.90897 0.96114 1.21864 1.25396 0.16144 0.40843 0.42119 1.13234 0.85947 0.94212 0.91971 1.18236 1.22592 1.03401 0.39174 0.47023 0.30609 1.15914 0.83119 0.81513 0.68209 0.96510 1.16496 0.95419 0.09204 0.38239 0.07461 1.15967 0.83057 0.86329 0.81374 1.05038 0.95380 0.95388 0.32791 0.39454 0.18026 1.17442 0.81400 0.73763 0.57204 0.86695 0.91693 0.76445 0.03851 0.16074 0.02733 1.17426 0.81414 0.72521 0.64591 0.86077 0.91882 0.90170 0.11273 0.18317 0.19170 1.17440 0.81406 0.74704 0.63385 0.76373 0.90898 0.91802 0.03588 0.16809 0.14660 1.17455 0.81414 0.78096 0.25205 0.85706 0.76737 0.87268 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0.28447 0.50765 0.25183 0.51087 0.27308 0.50948 0.25719 0.51459 0.29677 0.51751 0.23621 0.51244 0.21354 0.51599 0.25002 0.44783 0.15382 0.51633 0.24928 0.51679 0.26407 0.50929 0.24415 0.51216 0.25074 0.50869 0.24540 0.51101 0.25188 0.51111 0.25277 0.51453 0.22169 0.51640 0.25810 0.51654 0.26030 0.50271 0.23962 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 O O N N 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 -0.268867 -0.463980 -0.120851 -0.528038 -0.072995 -0.528423 -0.310652 0.292026 0.259371 0.122112 0.437488 -0.389083 -0.369674 -0.458811 -0.425563 -0.240762 -0.662698 -0.652976 -0.239579 -0.240179 0.204526 0.240513 0.216053 0.233332 0.188642 0.246281 0.274019 0.233990 0.398343 0.234385 0.219143 0.246556 0.237105 0.245910 0.237110 0.236126 0.263777 0.225500 0.223152 0.257672 0.00000 -2.74620701e+00 3.46219598e-01 1.88402008e+00 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-0.000001323 0.000002408 0.000002052 -0.000003112 0.000004244 -0.000018223 0.000010685 0.000001334 252.18339999999984 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000037335 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21729.inp" -scrdir="/scratch/" chk=000037335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037335 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 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000047 0.097314 0.027370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.9338856740 240 560 240 73 73 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 40 40 40 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070811 0.000000 6.162649 4.337693 0.000000 5.089017 2.604294 2.408118 0.000000 2.421964 1.452783 3.847194 2.772588 0.000000 3.751724 2.487714 2.511522 2.444343 1.558479 0.000000 1.470690 2.415473 5.038699 4.273482 1.529807 2.533295 0.000000 4.962522 2.962623 1.394772 1.326271 2.572171 1.531995 3.907559 0.000000 1.399088 4.310556 7.402283 6.455680 3.735817 4.935263 2.458273 6.257470 0.000000 2.395878 5.260264 8.519145 7.380020 4.805453 6.127678 3.750933 7.334280 1.444909 0.000000 3.724637 6.591151 9.825592 8.780351 6.144299 7.393896 4.943184 8.676001 2.486129 1.446948 0.000000 2.478198 4.993239 7.791843 7.143925 4.386327 5.304182 2.882904 6.759538 1.401850 2.474905 2.854656 0.000000 2.787699 5.252613 8.555697 7.173533 4.912257 6.341462 4.257638 7.328170 2.514067 1.431490 2.487438 3.790839 0.000000 4.244308 7.048454 10.106241 9.289405 6.549450 7.628636 5.152281 9.031283 2.847797 2.491995 1.436012 2.460225 3.796696 0.000000 4.872105 7.653973 10.967486 9.792540 7.275174 8.594515 6.205825 9.792875 3.790196 2.476541 1.434405 4.288786 2.838411 2.508735 0.000000 3.763645 6.365780 9.192754 8.568463 5.809696 6.718280 4.312426 8.184653 2.449674 2.851026 2.452448 1.430001 4.282318 1.394277 3.774143 0.000000 7.382989 5.275925 1.472776 2.862169 5.024581 3.868617 6.350392 2.468497 8.684020 9.723202 11.076926 9.166403 9.616417 11.445149 12.156312 10.580469 0.000000 6.595307 5.229958 1.472770 3.766871 4.498949 2.964076 5.356310 2.540312 7.679048 8.893946 10.092599 7.843774 9.121122 10.197646 11.310820 9.175144 2.501478 0.000000 4.185851 6.528438 9.835344 8.378617 6.258366 7.693165 5.655822 8.612213 3.787235 2.456103 2.854563 4.930969 1.398214 4.290414 2.451092 5.121514 10.835540 10.437265 0.000000 5.057090 7.632351 10.975735 9.623046 7.327178 8.726368 6.501461 9.769467 4.290007 2.845400 2.464318 5.133184 2.453550 3.784374 1.397236 4.916726 12.053285 11.466671 1.430466 0.000000 2.462813 2.123530 4.072255 2.902446 1.113297 2.174722 2.155875 2.858902 3.839655 4.662337 6.066709 4.739338 4.504196 6.667430 7.060337 6.110699 5.121678 4.824097 5.769611 6.941901 0.000000 4.134567 2.795491 2.887373 3.078963 2.190323 1.109891 2.716675 2.162256 5.148172 6.465841 7.630766 5.253604 6.871044 7.681057 8.917770 6.629391 4.257179 3.032118 8.257182 9.191035 3.089328 0.000000 3.896097 3.423498 2.714887 3.247766 2.179966 1.107479 2.788066 2.174236 4.969130 6.141428 7.349466 5.279336 6.404176 7.545158 8.546164 6.638615 4.129109 2.769200 7.732822 8.714153 2.448634 1.789894 0.000000 2.123622 2.470520 5.452163 4.628769 2.161278 3.001593 1.107735 4.320913 2.751348 4.092009 5.138988 2.839400 4.753353 5.167640 6.452512 4.204052 6.748358 5.740844 6.126754 6.866184 3.038462 2.798104 3.473175 0.000000 2.111722 3.358352 5.015934 4.772418 2.194442 2.609486 1.111472 4.115335 2.749261 4.091153 5.135096 2.838305 4.757491 5.162811 6.448590 4.201272 6.423868 5.040613 6.129401 6.864708 2.679464 2.721030 2.446031 1.815179 0.000000 2.767534 4.736867 7.191335 6.766952 4.090166 4.750850 2.572738 6.249322 2.178610 3.473554 3.947599 1.093306 4.688380 3.437169 5.381872 2.181657 8.603834 7.123840 5.914446 6.205523 4.646619 4.518800 4.738087 2.340288 2.345464 0.000000 2.418057 4.452948 7.696571 6.207874 4.151590 5.606108 3.802980 6.452104 2.728382 2.176499 3.469747 4.123839 1.093552 4.665381 3.931852 4.909280 8.680731 8.373586 2.174871 3.452992 3.624900 6.237048 5.733561 4.405800 4.418318 4.842166 0.000000 5.339892 8.122328 11.165768 10.381933 7.638927 8.691324 6.225574 10.109626 3.943647 3.481010 2.190511 3.456556 4.674426 1.095850 2.740116 2.169114 12.517960 11.208810 4.928669 4.131649 7.759415 8.707787 8.582208 6.196082 6.190629 4.342401 5.621164 0.000000 3.922988 1.026781 3.782729 1.710672 1.947830 2.531388 3.260789 2.426533 5.234188 6.122257 7.495445 5.964730 5.964805 8.015688 8.503382 7.352172 4.508757 4.891392 7.186029 8.376228 2.349289 2.984481 3.517562 3.423710 4.078303 5.687332 5.061133 9.097089 0.000000 5.848423 8.651286 11.948372 10.832944 8.267167 9.547426 7.118745 10.793145 4.665904 3.466642 2.183566 4.922939 3.935166 2.729878 1.096762 4.116961 13.169268 12.227057 3.449511 2.169291 8.097590 9.812654 9.470999 7.298694 7.293429 5.995215 5.028581 2.502596 9.528205 0.000000 4.650837 7.040723 9.648197 9.205178 6.479174 7.220396 4.950933 8.723237 3.432048 3.946709 3.449085 2.179707 5.378059 2.162982 4.667540 1.095825 11.071830 9.493679 6.194069 5.897266 6.891073 6.988510 7.114345 4.711087 4.709690 2.487628 5.985756 2.503751 8.031265 4.827805 0.000000 7.379789 5.344404 2.136834 2.790592 5.106981 4.192849 6.527475 2.746313 8.729029 9.640060 11.033498 9.364894 9.375332 11.533103 12.018164 10.780565 1.106772 3.313148 10.514869 11.792285 4.979866 4.805846 4.422306 7.038212 6.675456 8.917930 8.386646 12.617277 4.498117 13.060547 11.363838 0.000000 8.208429 6.277625 2.108258 3.937119 5.900499 4.616041 7.136352 3.373084 9.467264 10.535236 11.858687 9.876094 10.474074 12.171951 12.958270 11.267477 1.101412 2.514139 11.696465 12.889684 5.985625 4.930758 4.683680 7.555234 7.072607 9.266446 9.563581 13.228671 5.561989 13.953277 11.705472 1.784614 0.000000 7.775468 5.326972 2.150682 2.957927 5.359593 4.288521 6.701878 2.854085 9.080431 10.141599 11.499330 9.539273 10.042639 11.850787 12.592856 10.960629 1.109252 3.170987 11.271130 12.495498 5.594179 4.500568 4.772595 6.943968 6.894991 8.945689 9.097908 12.925834 4.500812 13.607497 11.432335 1.798253 1.790356 0.000000 7.433629 5.851882 2.131751 4.369182 5.296143 3.751820 6.110946 3.254654 8.483288 9.754268 10.925990 8.545095 10.040635 10.950943 12.185118 9.857553 2.754300 1.107814 11.379986 12.390614 5.749158 3.551603 3.716612 6.337000 5.817736 7.741619 9.304593 11.945630 5.489508 13.082969 10.094752 3.765504 2.558095 3.127135 0.000000 7.107202 6.026154 2.137394 4.444463 5.148772 3.689068 5.979188 3.272053 8.169584 9.317780 10.502061 8.369747 9.496428 10.638627 11.674874 9.665328 2.830494 1.107553 10.764947 11.795064 5.280187 3.936309 3.222016 6.501012 5.553678 7.703465 8.752071 11.634785 5.671745 12.586053 9.997610 3.444174 2.523918 3.714640 1.794852 0.000000 5.887869 4.876967 2.129505 3.983466 3.998579 2.469481 4.594075 2.663176 6.861546 8.133046 9.261348 6.905277 8.496263 9.270734 10.525611 8.200798 3.439990 1.098322 9.839880 10.783252 4.442247 2.361875 2.123271 4.950169 4.149990 6.139963 7.840020 10.257792 4.755368 11.400938 8.467939 4.174877 3.595321 4.036835 1.780379 1.786971 0.000000 4.831136 6.838989 10.069198 8.490417 6.647344 8.089152 6.271969 8.848242 4.676026 3.450040 3.950146 5.908291 2.165323 5.386025 3.438204 6.192486 10.953855 10.781840 1.095644 2.190446 6.034402 8.747513 8.157157 6.800766 6.806664 6.843795 2.511237 6.006499 7.374488 4.348548 7.272168 10.529716 11.831138 11.386554 11.747566 11.074333 10.278055 0.000000 6.123851 8.618025 11.963007 10.558494 8.349947 9.760270 7.577411 10.756146 5.385924 3.941269 3.457721 6.203967 3.440568 4.671921 2.166005 5.893654 12.999674 12.485382 2.190745 1.095921 7.912921 10.255336 9.742199 7.946845 7.945307 7.283127 4.353812 4.835607 9.325368 2.502610 6.824774 12.687507 13.840145 13.446976 13.425290 12.786167 11.825295 2.515247 0.000000 6.083039 3.528457 2.588435 1.033255 3.800185 3.381441 5.306079 2.013310 7.459929 8.335500 9.749907 8.174082 8.042002 10.298877 10.718773 9.597221 2.460330 4.051552 9.191834 10.478873 3.837829 3.953090 4.098291 5.641353 5.788899 7.797210 7.037524 11.392539 2.549462 11.772283 10.237250 2.217280 3.553204 2.378323 4.526179 4.649027 4.509474 9.218641 11.379997 0.000000 C16H20N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,20,19,16,15,14,13,12,6,7,11,5,10,9,8,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.2/rA:40OONN2CCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s1s5;s3s4s6;s1;s9;s10;s9;s10;s11;s11;s12s14;s3;s3;s13;s15s19;s5;s6;s6;s7;s7;s12;s13;s14;s2;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8542266 0.1154078 0.1064855 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= 12880 NPrTT= 65460 LenC2= 10517 LenP2D= 33025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.143468528204 -880.171161469699 -0.027692941495 -880.390866894482 -0.219705424783 -880.370835144468 0.020031750014 -880.470291599376 -0.099456454908 -880.478556220436 -0.008264621060 -880.478998383942 -0.000442163506 -880.479135735633 -0.000137351692 -880.479151125089 -0.000015389455 -880.479282296967 -0.000131171879 -880.479282475843 -0.000000178875 -880.479282643152 -0.000000167309 -880.479282862810 -0.000000219658 -880.479282893194 -0.000000030383 -880.479282895246 -0.000000002052 -880.479282895373 -0.000000000127 -880.479282895371 0.000000000002 -880.479282895409 -0.000000000038 -880.479282895 18 8.760837214876e+02 -4.925421475830e+03 1.731924585773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208156. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.20D+02 1.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.89D+02 2.63D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.57D-01 8.39D-02. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.79D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.70D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.47D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.53D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.674 -13.265 218.641 -1.826 4.012 113.810 441.237 -29.097 467.021 -6.908 9.660 195.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2934.100S Thu May 4 12:35:35 2017 -18.78092 -18.70555 -14.04818 -13.97910 -9.99073 -9.95371 -9.95034 -9.94980 -9.94352 -9.94072 -9.91574 -9.90501 -9.90312 -9.89764 -9.89501 -9.89360 -9.89357 -9.89267 -9.88973 -9.88868 -0.95985 -0.90309 -0.88493 -0.80369 -0.77988 -0.73245 -0.71362 -0.69200 -0.67550 -0.66204 -0.65346 -0.63631 -0.62037 -0.55598 -0.54799 -0.53139 -0.51379 -0.50405 -0.49375 -0.46807 -0.45240 -0.44827 -0.44566 -0.43737 -0.43667 -0.41347 -0.39629 -0.39113 -0.38906 -0.38447 -0.38159 -0.36906 -0.36800 -0.36476 -0.36013 -0.34656 -0.34354 -0.33724 -0.32968 -0.32074 -0.29697 -0.29357 -0.29042 -0.28498 -0.27267 -0.26601 -0.26511 -0.21856 -0.21015 -0.20910 -0.20367 -0.17965 -0.16833 -0.05275 -0.02967 -0.02275 0.01081 0.05212 0.05629 0.05884 0.06217 0.07396 0.08423 0.10157 0.10340 0.10621 0.11141 0.11900 0.12134 0.12550 0.13119 0.13826 0.14311 0.14650 0.15018 0.15614 0.15966 0.16371 0.17425 0.17713 0.18235 0.18988 0.19301 0.20382 0.20837 0.21481 0.21939 0.23050 0.23553 0.24347 0.25280 0.25875 0.26245 0.27036 0.27236 0.27390 0.27976 0.28605 0.29216 0.30351 0.30740 0.31481 0.32251 0.32915 0.33548 0.34264 0.34678 0.34865 0.35483 0.36256 0.36803 0.37078 0.37281 0.38258 0.38913 0.39248 0.39749 0.40120 0.41040 0.41178 0.41367 0.41709 0.42501 0.43478 0.43730 0.44722 0.45282 0.46317 0.46980 0.47315 0.47851 0.48229 0.49276 0.50001 0.51930 0.52515 0.54540 0.56949 0.58273 0.59003 0.59917 0.60355 0.63081 0.63865 0.64642 0.64791 0.66699 0.68662 0.71572 0.73263 0.73564 0.75385 0.78928 0.80995 0.81523 0.82703 0.84422 0.87369 0.87567 0.88540 0.90403 0.91542 0.92590 0.93468 0.96561 0.97595 0.97895 0.98150 0.99179 1.00035 1.00964 1.01422 1.02206 1.05346 1.05440 1.06178 1.07144 1.07862 1.11647 1.12509 1.14554 1.15280 1.15595 1.16975 1.17858 1.19064 1.22525 1.22854 1.24466 1.29727 1.32280 1.32911 1.37833 1.40608 1.43386 1.45306 1.47407 1.49647 1.76106 1.83108 22.27543 22.43160 22.48660 22.51317 22.53157 22.53850 22.57460 22.58762 22.61936 22.63027 22.66672 22.67189 22.70502 22.73671 22.77554 22.80544 31.47984 31.53951 41.57221 41.58722 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 O O N N 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 -0.268938 -0.463935 -0.120997 -0.528140 -0.073113 -0.528414 -0.310611 0.292294 0.259576 0.122040 0.437266 -0.389154 -0.369501 -0.458734 -0.425478 -0.240767 -0.662754 -0.652795 -0.239561 -0.240173 0.204533 0.240476 0.216043 0.233329 0.188613 0.246272 0.273969 0.233983 0.398354 0.234365 0.219123 0.246571 0.237114 0.245927 0.237080 0.236098 0.263709 0.225481 0.223158 0.257688 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 O O N N C C C C C C C C C C C C C C C C -0.268938 -0.065580 -0.120997 -0.270452 0.131420 -0.071895 0.111330 0.292294 0.259576 0.122040 0.437266 -0.142882 -0.095533 -0.224751 -0.191112 -0.021644 0.066860 0.084092 -0.014079 -0.017015 0.00000 -2.86796798e+00 1.07636160e+00 -1.35216644e+00 2.72674134e+02 -1.32654703e+01 2.18641068e+02 -1.82560850e+00 4.01150957e+00 1.13809622e+02 -6.9775 -3.8461 -0.0005 0.0001 0.0008 5.6105 14.9964 26.8190 35.4695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2898 26.7279 35.3168 52.6124 55.1124 89.1833 99.0274 125.6411 146.4211 158.0627 176.4750 184.1157 206.3586 228.5739 257.4263 266.5841 309.6008 341.9143 406.7148 420.4919 429.1840 447.2010 468.6885 474.3002 481.6404 513.7337 528.6927 568.4675 574.1362 588.2980 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