Gaussian 09 GINC-KIMIK2029 CBGUSER 000040506 EM64L-G09RevD.01 7-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 246.19869999999986 0 1 AuxInfo=1/0/N:16,17,20,19,18,15,14,12,13,11,7,6,10,8,5,3,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s7;s1s4;s8;s5s10;s5;s9s12;s8;s10;s2;s2;s14;s15s18;s1;s6;s6;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16980.inp" -scrdir="/scratch/" chk=000040506.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 000040506 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 9 20 6 16 17 4 5 7 6 9 11 12 21 22 8 23 10 14 13 11 15 24 13 25 26 18 27 19 28 29 30 31 32 33 34 19 35 36 37 38 39 1.363 1.4259 1.4607 1.463 1.4631 1.4048 1.4122 1.405 1.4999 1.395 1.4049 1.4047 1.0979 1.0895 1.4049 1.0841 1.4123 1.4047 1.3913 1.4049 1.4047 1.0901 1.395 1.0881 1.0867 1.395 1.0881 1.395 1.0881 1.0943 1.0966 1.0968 1.0958 1.0961 1.0958 1.3913 1.086 1.0861 1.094 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 16 4 4 5 3 3 6 3 3 11 2 2 2 4 4 21 3 3 8 7 7 10 1 1 4 8 8 11 5 5 10 5 5 13 9 9 12 8 8 18 10 10 19 2 2 2 29 29 30 2 2 2 32 32 33 14 14 19 15 15 18 1 1 1 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 16 17 17 5 7 7 6 9 9 11 12 12 4 21 22 21 22 22 8 23 23 10 14 14 4 13 13 11 15 15 10 24 24 13 25 25 12 26 26 18 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 18 36 36 37 38 39 38 39 39 117.0016 110.5171 110.5189 110.3883 119.2714 121.4172 119.3114 121.329 120.736 117.9348 119.2998 119.2747 121.4255 112.0815 110.094 106.9524 107.3222 114.465 105.7224 121.3825 122.8624 115.7446 119.3095 121.4183 119.2722 120.9857 119.0266 119.9877 119.2998 119.2729 121.4273 121.3969 119.3051 119.298 120.7333 120.5278 118.7389 119.997 120.4582 119.5449 120.7364 120.607 118.6567 120.737 120.5238 118.7391 113.154 112.1214 109.9956 108.3493 105.2505 107.6047 110.4954 112.3784 110.5462 108.2947 106.5279 108.3882 119.9886 119.9769 120.0345 119.9929 119.9714 120.0356 111.6242 109.9491 108.218 109.7692 108.616 108.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 9 9 9 3 3 6 6 3 3 12 12 3 3 11 11 3 3 23 23 7 7 14 14 7 7 10 10 1 1 4 4 8 8 15 15 8 8 11 11 5 5 25 25 8 8 27 27 10 10 28 28 14 14 35 35 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 9 9 20 20 20 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 4 13 37 38 39 4 21 22 4 21 22 29 30 31 29 30 31 32 33 34 32 33 34 6 9 6 9 11 12 11 12 8 23 8 23 2 21 22 2 21 22 1 13 1 13 10 24 10 24 13 25 13 25 10 14 10 14 11 15 11 15 18 27 18 27 12 26 12 26 5 24 5 24 19 28 19 28 9 26 9 26 19 35 19 35 18 36 18 36 15 36 15 36 -89.9955 89.9527 51.1975 -70.8721 170.6688 -60.0067 -179.3834 66.213 177.498 58.1212 -56.2824 65.2808 -57.6367 -177.3289 -172.1475 64.935 -54.7571 -176.7906 62.1242 -59.1168 60.6387 -60.4465 178.3125 179.9035 0.0041 -0.0903 -179.9897 -179.9975 -0.0087 -0.0036 179.9852 179.9861 1.2171 -0.0077 -178.7767 134.998 -104.0112 12.9738 -45.0999 75.8909 -167.124 179.9473 -0.0005 0.0445 -179.9032 0.0059 179.9975 -179.9827 0.0089 0.0099 179.9914 179.9984 -0.02 0.0166 -179.9907 178.8686 -1.1387 -0.0141 179.9998 179.9931 0.0071 179.9937 0.0035 -0.0136 179.9962 -179.9473 0.099 0.0015 -179.9522 0.003 -179.9886 179.9888 -0.0028 -0.0022 179.9949 -179.988 0.0091 -0.0063 179.9479 -179.9882 -0.034 0.0152 -179.9995 -179.9944 -0.0091 0.0038 179.9966 -179.9934 -0.0006 -0.0102 179.997 -179.9955 0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11232 LenP2D= 36333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.24D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00660 0.00733 0.00795 0.01048 0.01399 0.01727 0.01846 0.01878 0.01994 0.02002 0.02006 0.02009 0.02030 0.02042 0.02055 0.02090 0.02091 0.02095 0.02135 0.02167 0.02167 0.02173 0.02184 0.02239 0.02526 0.02861 0.03647 0.06011 0.06816 0.07100 0.07160 0.07520 0.07524 0.10276 0.10799 0.10992 0.14081 0.14173 0.15304 0.15907 0.15953 0.15985 0.15997 0.16000 0.16000 0.16002 0.16017 0.16032 0.16072 0.16089 0.16129 0.16421 0.16991 0.17889 0.18485 0.18962 0.19150 0.22000 0.22515 0.22651 0.23116 0.23788 0.24302 0.24642 0.24700 0.25084 0.25773 0.27074 0.32618 0.33328 0.33775 0.33997 0.34087 0.34120 0.34147 0.34248 0.34343 0.34515 0.34709 0.34813 0.34961 0.35032 0.35036 0.35106 0.35194 0.35271 0.35283 0.35434 0.35752 0.35965 0.36864 0.37857 0.38612 0.39798 0.41293 0.41743 0.42105 0.43338 0.43734 0.44104 0.44631 0.44765 0.45503 0.45795 0.45815 0.45983 0.46745 0.48067 0.49420 0.61053 RFO step: Lambda=-6.22065502D-08. 1 2 0.00091477 0.00000088 0.00000059 0.00000027 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 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.67656 2.80020 2.82705 2.79240 2.79432 2.75018 2.76918 2.68346 2.87571 2.64927 2.67633 2.72051 2.08774 2.11151 2.67822 2.06882 2.75558 2.72456 2.71451 2.67375 2.72327 2.07409 2.62029 2.07162 2.06903 2.62959 2.07258 2.62936 2.07254 2.08317 2.11686 2.08801 2.08788 2.11662 2.08773 2.72035 2.07042 2.07033 2.09105 2.08119 2.09479 2.00089 1.98051 1.93621 1.95163 2.08252 2.14577 2.05489 2.14857 2.06596 2.06784 2.09277 2.08183 2.10858 1.98458 1.85547 1.93562 1.87786 1.93307 1.87109 2.13544 2.09033 2.05742 2.08590 2.12789 2.06940 2.10251 2.04327 2.13521 2.06906 2.07662 2.13750 2.12831 2.07388 2.08100 2.10430 2.07358 2.10524 2.09643 2.06031 2.12613 2.11064 2.07161 2.10094 2.10854 2.07213 2.10251 1.91944 1.97362 1.90952 1.88539 1.89040 1.88340 1.91297 1.97815 1.91515 1.88173 1.88873 1.88479 2.10168 2.09852 2.08298 2.09949 2.09994 2.08375 1.90612 1.84152 1.93039 1.93801 1.93163 1.91434 1.62526 -1.58595 -1.08838 3.11045 1.04153 -1.14066 3.07965 1.05138 2.92817 0.86530 -1.16297 0.98468 -1.12453 3.05899 -3.09227 1.08171 -1.01796 -3.07259 1.10763 -1.00082 0.98044 -1.12253 3.05221 3.11400 0.01649 -0.03015 -3.12767 3.13938 -0.00764 0.00021 3.13637 -3.13834 0.00207 0.00073 3.14114 1.76601 -2.46724 -0.42739 -1.41971 0.63023 2.67008 3.05186 -0.01635 -0.04773 -3.11594 -0.00059 3.13942 -3.13666 0.00334 -0.00199 -3.13212 3.13412 0.00399 -0.00128 3.14058 3.14147 0.00015 0.00088 -3.14053 -3.14097 0.00080 3.14070 0.00024 -0.00062 -3.14108 -3.06370 0.05122 0.00686 3.12178 0.00004 -3.13996 3.14145 0.00145 -0.00060 3.14128 3.14118 -0.00013 0.00265 -3.11124 3.13258 0.01869 0.00023 -3.14106 3.14067 -0.00062 0.00020 -3.14148 3.14151 -0.00018 -0.00001 -3.14151 3.14129 -0.00022 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00008 0.00000 0.00008 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 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 -0.00002 0.00000 -0.00001 -0.00002 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00012 0.00007 0.00014 0.00015 -0.00007 0.00003 0.00003 -0.00001 0.00007 0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00012 -0.00010 -0.00013 -0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00010 0.00007 0.00004 0.00000 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00007 -0.00001 0.00000 0.00001 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0.00012 0.00005 -0.00004 -0.00006 0.00002 0.00000 0.00005 0.00007 0.00000 0.00001 -0.00004 -0.00006 -0.00002 -0.00004 0.00012 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00024 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00008 -0.00005 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00013 0.00001 -0.00007 -0.00003 -0.00008 0.00091 0.00135 -0.00078 -0.00079 -0.00078 -0.00014 -0.00011 -0.00013 -0.00008 -0.00005 -0.00007 0.00002 0.00007 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00010 0.00001 0.00006 -0.00003 0.00003 0.00009 0.00006 0.00013 0.00001 -0.00011 -0.00002 -0.00014 -0.00008 -0.00006 -0.00015 0.00000 0.00003 -0.00006 0.00035 -0.00012 0.00027 -0.00020 -0.00009 0.00003 -0.00016 -0.00003 -0.00009 0.00001 -0.00003 0.00008 0.00001 -0.00003 0.00013 0.00009 -0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00006 -0.00010 0.00002 -0.00033 -0.00047 0.00012 -0.00003 0.00007 -0.00005 0.00006 -0.00006 0.00007 -0.00004 0.00009 -0.00002 -0.00001 0.00014 -0.00011 0.00003 0.00010 0.00013 -0.00003 0.00001 -0.00008 -0.00009 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00008 -0.00008 0.00007 0.00013 0.00013 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00004 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00011 -0.00007 -0.00015 -0.00010 0.00002 0.00000 -0.00002 -0.00009 0.00002 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00004 0.00002 -0.00006 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00007 -0.00004 -0.00003 0.00000 0.00006 0.00009 -0.00006 -0.00004 -0.00006 0.00003 0.00005 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00014 0.00018 -0.00002 -0.00007 -0.00016 -0.00006 0.00174 0.00212 -0.00184 -0.00193 -0.00196 -0.00053 -0.00057 -0.00053 -0.00021 -0.00025 -0.00021 0.00042 0.00049 0.00043 0.00008 0.00015 0.00009 -0.00045 -0.00042 -0.00046 -0.00016 -0.00013 -0.00017 0.00043 0.00021 0.00036 0.00014 -0.00015 -0.00014 -0.00008 -0.00007 0.00014 0.00012 0.00007 0.00005 -0.00026 -0.00021 -0.00024 -0.00004 0.00000 -0.00003 0.00027 -0.00014 0.00007 -0.00034 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00007 0.00000 0.00008 0.00003 0.00001 0.00005 0.00003 -0.00012 -0.00009 -0.00010 -0.00007 0.00002 0.00009 0.00000 0.00007 -0.00040 -0.00048 -0.00001 -0.00009 0.00010 0.00008 0.00008 0.00005 0.00009 0.00003 0.00011 0.00006 0.00009 0.00016 0.00001 0.00008 0.00006 0.00008 -0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00006 -0.00007 2.67648 2.80011 2.82712 2.79253 2.79445 2.75014 2.76918 2.68350 2.87569 2.64927 2.67635 2.72048 2.08774 2.11154 2.67818 2.06882 2.75559 2.72459 2.71452 2.67372 2.72330 2.07409 2.62029 2.07162 2.06904 2.62956 2.07258 2.62933 2.07254 2.08317 2.11683 2.08799 2.08787 2.11660 2.08772 2.72040 2.07042 2.07033 2.09103 2.08119 2.09480 2.00078 1.98045 1.93607 1.95153 2.08255 2.14576 2.05487 2.14849 2.06598 2.06791 2.09278 2.08180 2.10859 1.98458 1.85549 1.93560 1.87788 1.93308 1.87106 2.13545 2.09030 2.05744 2.08591 2.12789 2.06939 2.10251 2.04335 2.13515 2.06906 2.07662 2.13750 2.12831 2.07385 2.08103 2.10430 2.07362 2.10521 2.09647 2.06033 2.12607 2.11064 2.07158 2.10096 2.10854 2.07210 2.10254 1.91937 1.97357 1.90949 1.88539 1.89046 1.88349 1.91291 1.97811 1.91509 1.88176 1.88878 1.88488 2.10169 2.09855 2.08295 2.09949 2.09997 2.08372 1.90627 1.84170 1.93037 1.93794 1.93147 1.91428 1.62700 -1.58383 -1.09022 3.10852 1.03957 -1.14119 3.07908 1.05085 2.92796 0.86504 -1.16318 0.98510 -1.12404 3.05942 -3.09219 1.08186 -1.01788 -3.07304 1.10720 -1.00128 0.98028 -1.12266 3.05204 3.11443 0.01670 -0.02979 -3.12753 3.13923 -0.00779 0.00013 3.13630 -3.13821 0.00219 0.00080 3.14119 1.76575 -2.46745 -0.42763 -1.41975 0.63024 2.67005 3.05213 -0.01649 -0.04766 -3.11628 -0.00059 3.13944 -3.13667 0.00336 -0.00200 -3.13205 3.13412 0.00406 -0.00126 3.14059 3.14151 0.00017 0.00077 -3.14063 -3.14107 0.00072 3.14072 0.00033 -0.00062 -3.14101 -3.06411 0.05074 0.00685 3.12170 0.00014 -3.13989 3.14153 0.00150 -0.00051 3.14131 3.14129 -0.00008 0.00274 -3.11108 3.13258 0.01877 0.00029 -3.14099 3.14066 -0.00061 0.00017 -3.14151 3.14153 -0.00015 -0.00006 -3.14156 3.14122 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.006414 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.902581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 9 20 6 16 17 4 5 7 6 9 11 12 21 22 8 23 10 14 13 11 15 24 13 25 26 18 27 19 28 29 30 31 32 33 34 19 35 36 37 38 39 1.4164 1.4818 1.496 1.4777 1.4787 1.4553 1.4654 1.42 1.5218 1.4019 1.4163 1.4396 1.1048 1.1174 1.4173 1.0948 1.4582 1.4418 1.4365 1.4149 1.4411 1.0976 1.3866 1.0963 1.0949 1.3915 1.0968 1.3914 1.0967 1.1024 1.1202 1.1049 1.1049 1.1201 1.1048 1.4395 1.0956 1.0956 1.1065 1.1013 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 16 4 4 5 3 3 6 3 3 11 2 2 2 4 4 21 3 3 8 7 7 10 1 1 4 8 8 11 5 5 10 5 5 13 9 9 12 8 8 18 10 10 19 2 2 2 29 29 30 2 2 2 32 32 33 14 14 19 15 15 18 1 1 1 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 16 17 17 5 7 7 6 9 9 11 12 12 4 21 22 21 22 22 8 23 23 10 14 14 4 13 13 11 15 15 10 24 24 13 25 25 12 26 26 18 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 35 35 18 36 36 37 38 39 38 39 39 114.6427 113.4751 110.9367 111.8202 119.3197 122.9434 117.7368 123.1043 118.3708 118.4783 119.9067 119.2798 120.8127 113.7079 106.3104 110.9027 107.5934 110.757 107.2057 122.3517 119.767 117.8812 119.5131 121.9192 118.5677 120.4648 117.0705 122.3385 118.5487 118.9816 122.4697 121.943 118.8246 119.2323 120.5675 118.8076 120.6215 120.1167 118.0468 121.8182 120.9307 118.6943 120.375 120.8105 118.7245 120.4651 109.9759 113.08 109.4076 108.0248 108.3119 107.9109 109.605 113.3395 109.7301 107.8152 108.2162 107.9908 120.4176 120.2362 119.3462 120.2919 120.3178 119.3904 109.2128 105.5115 110.6033 111.0398 110.674 109.6834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 20 20 9 9 9 16 16 16 17 17 17 6 6 6 17 17 17 6 6 6 16 16 16 5 5 7 7 4 4 7 7 4 4 5 5 3 3 3 9 9 9 3 3 6 6 3 3 12 12 3 3 11 11 3 3 23 23 7 7 14 14 7 7 10 10 1 1 4 4 8 8 15 15 8 8 11 11 5 5 25 25 8 8 27 27 10 10 28 28 14 14 35 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 9 9 20 20 20 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 13 13 13 13 11 11 11 11 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 4 13 37 38 39 4 21 22 4 21 22 29 30 31 29 30 31 32 33 34 32 33 34 6 9 6 9 11 12 11 12 8 23 8 23 2 21 22 2 21 22 1 13 1 13 10 24 10 24 13 25 13 25 10 14 10 14 11 15 11 15 18 27 18 27 12 26 12 26 5 24 5 24 19 28 19 28 9 26 9 26 19 35 19 35 18 36 18 36 15 36 15 93.1203 -90.8685 -62.3594 178.2157 59.6752 -65.3551 176.4507 60.2399 167.7719 49.5778 -66.6331 56.4181 -64.4308 175.267 -177.174 61.9772 -58.325 -176.0463 63.4624 -57.3426 56.1751 -64.3161 174.8788 178.4191 0.9445 -1.7275 -179.2021 179.8732 -0.438 0.0122 179.701 -179.8139 0.1186 0.0417 179.9742 101.1846 -141.3622 -24.4877 -81.3434 36.1098 152.9843 174.8588 -0.937 -2.7345 -178.5303 -0.0336 179.8756 -179.7175 0.1916 -0.114 -179.4575 179.5719 0.2284 -0.0736 179.942 179.9927 0.0084 0.0506 -179.9393 -179.9645 0.0456 179.9487 0.0137 -0.0358 -179.9709 -175.5373 2.9344 0.3933 178.865 0.0021 -179.9067 179.9917 0.0829 -0.0342 179.982 179.9763 -0.0075 0.1518 -178.2609 179.4834 1.0707 0.0134 -179.9696 179.9473 -0.0356 0.0115 -179.9938 179.9951 -0.0102 -0.0007 -179.9955 179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 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2.511747 4.965211 7.260326 5.039396 0.000000 4.318803 2.124080 2.896970 2.714117 3.896889 2.717922 3.029041 4.051680 3.594125 4.821319 4.726790 4.552452 4.432602 4.843301 6.063768 1.102368 3.402579 6.044997 6.579158 4.257856 3.723508 3.092485 2.910847 5.633572 5.494111 5.313488 4.760037 6.797074 0.000000 5.272753 2.176271 3.763127 3.567264 5.060930 2.835163 3.317694 4.324511 4.730144 5.493653 5.763803 5.934553 5.802734 4.660877 6.642108 1.120194 2.774967 5.944403 6.831708 5.325905 3.792351 2.659459 2.602030 6.792139 6.938545 6.728645 4.174084 7.553314 1.798404 0.000000 5.049520 2.118833 4.557222 4.035434 5.646949 3.431702 4.575487 5.618399 4.776933 6.533830 6.514174 6.179240 5.812984 6.160085 7.722527 1.104927 2.683557 7.376307 8.086558 4.600888 4.205921 3.793997 4.128351 7.419603 7.134776 6.551716 5.824061 8.502604 1.789265 1.799166 0.000000 4.871264 2.122166 5.640585 4.627502 6.905472 3.408890 5.781222 7.060250 5.192408 8.103541 8.001155 7.257392 6.525663 7.592494 9.406531 2.670037 1.104859 8.934617 9.769257 4.410647 3.577775 3.791631 5.108432 8.951401 8.303635 7.110409 7.077646 10.230179 3.671585 3.084665 2.428240 0.000000 5.045913 2.180228 5.102418 4.254989 6.523182 2.786184 4.959442 6.216513 5.150659 7.424973 7.517149 7.111898 6.541196 6.585037 8.689462 2.797466 1.120066 7.952632 8.917118 5.112328 2.976970 2.650244 4.086826 8.552270 8.203598 7.280808 5.941635 9.601590 3.809419 2.658521 3.140379 1.797913 0.000000 3.886421 2.123689 5.261062 4.026626 6.527298 2.675756 5.588095 6.977257 4.448785 7.971825 7.743703 6.752781 5.872583 7.645686 9.350110 3.401377 1.104781 9.034288 9.812490 3.810513 2.307965 3.128982 4.965104 8.679651 7.820270 6.391727 7.184792 10.142736 4.229835 3.801067 3.669073 1.790083 1.799856 0.000000 9.621930 8.039391 5.926890 7.183591 6.212209 7.494441 4.657813 3.460103 8.377697 3.951127 5.365670 7.629016 8.582498 2.161513 3.438556 7.207589 8.882982 1.095617 2.195130 10.350198 8.413804 6.760976 4.795447 5.995052 8.063173 9.643492 2.497817 4.349208 6.792387 6.469009 7.966282 9.481568 8.425143 9.653526 0.000000 9.964414 9.092864 6.239822 7.677223 5.918678 8.433902 5.374009 3.956853 8.585064 3.458837 4.661783 7.144685 8.363855 3.440025 2.162232 8.313285 10.202854 2.195573 1.095569 10.738470 9.329520 7.934815 5.973603 4.833619 7.235195 9.309374 4.349202 2.500495 7.609779 7.851287 9.090472 10.823951 9.969677 10.899500 2.514152 0.000000 2.121154 2.457314 4.420615 3.146085 5.138027 3.020658 5.367008 6.662952 2.727195 7.156693 6.472890 4.843491 3.771425 7.746816 8.560053 3.378532 3.214533 9.011789 9.377373 1.106534 2.994492 4.108863 5.321459 7.155272 5.746079 4.030827 7.696337 9.092163 3.447132 4.410000 3.541487 3.413953 4.272900 3.137336 9.863082 10.440972 0.000000 2.069179 3.978936 5.578460 4.213437 6.106242 4.161017 6.687163 7.994396 3.334177 8.367375 7.508865 5.475652 4.149905 9.160853 9.785516 5.123013 4.400745 10.421450 10.705620 1.101320 3.669455 5.239360 6.698638 8.068193 6.248054 3.981763 9.148263 10.226971 5.206502 6.088100 5.309841 4.653386 5.433328 3.873353 11.313578 11.767477 1.819986 0.000000 2.140230 4.093811 4.862989 3.778122 5.071854 4.276854 6.091412 7.237385 2.729241 7.377519 6.395907 4.295462 3.089552 8.501706 8.729928 4.827084 5.009627 9.647847 9.751212 1.108515 4.196064 5.384304 6.344444 6.825853 4.944305 2.885385 8.665737 9.055669 4.540868 5.878254 5.023943 5.227570 6.034839 4.845607 10.603301 10.766780 1.821903 1.806687 0.000000 0.6230383 0.2139127 0.1668000 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11202 LenP2D= 36136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 233 233 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.821651553294 -825.931633181879 -0.109981628585 -826.108381416760 -0.176748234881 -826.111904332199 -0.003522915438 -826.117615686871 -0.005711354673 -826.120009707448 -0.002394020577 -826.120143173872 -0.000133466424 -826.120156052147 -0.000012878276 -826.120401664769 -0.000245612621 -826.120401699572 -0.000000034804 -826.120401937322 -0.000000237749 -826.120402024385 -0.000000087063 -826.120402040397 -0.000000016013 -826.120402042311 -0.000000001914 -826.120402042605 -0.000000000294 -826.120402042628 -0.000000000023 -826.120402042624 0.000000000004 -826.120402043 17 8.234166405103e+02 -4.913232161452e+03 1.768119962579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.61504727e-02 1.38416190e-01 -5.17205289e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026532163 -0.003234617 0.019009899 0.009860606 0.006414896 0.004839219 -0.002003184 0.024977990 -0.004337645 0.022717902 0.010708585 -0.001155347 -0.023699178 -0.016210510 0.004560527 0.010629885 -0.003585264 -0.004988370 -0.008343047 0.004508486 -0.002048208 0.020435828 0.012318440 -0.003716341 -0.015351853 0.015727114 -0.009581975 0.002623377 -0.026135506 0.005833245 -0.001445766 -0.005964012 0.001247667 0.022255641 -0.017792323 0.003443383 -0.021537854 -0.030672374 0.008703886 -0.022023535 0.018336459 -0.003256406 -0.028979853 0.000621662 0.001198745 0.011348721 -0.003922837 0.007378193 0.009279524 -0.006753226 -0.002026410 0.015434032 0.027907147 -0.006776294 -0.008272415 -0.030859785 0.007172170 0.007795226 -0.001243179 -0.008820311 0.006213822 0.003313565 -0.006916443 -0.017829562 0.008090938 -0.000879688 0.005800855 0.003955003 -0.000533860 -0.001626062 -0.004204736 0.001009111 -0.004123570 -0.003985624 0.001100268 0.005632999 -0.002670154 0.000789115 0.004438158 0.004261337 -0.001118190 0.000176561 -0.005971902 0.001319812 -0.003026767 -0.006009514 -0.003101108 -0.012491216 0.009715274 0.003894663 0.005310344 0.003039895 0.001384181 0.003509448 0.000817983 0.004755638 -0.009432206 0.014507099 0.000709777 0.000237292 -0.000693311 -0.006840152 -0.003658263 0.005278996 -0.000997766 -0.006308753 -0.001422856 0.000586702 -0.004365161 0.003913084 -0.008035449 -0.000290062 -0.009420833 -0.006498197 0.004575925 0.002338608 0.002691960 0.030859785 0.010903016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.157795832733 -826.157810114360 -0.000014281627 -826.157809395484 0.000000718876 -826.157810358050 -0.000000962566 -826.157810403532 -0.000000045482 -826.157810427774 -0.000000024242 -826.157810428830 -0.000000001056 -826.157810428877 -0.000000000047 -826.157810428888 -0.000000000011 -826.157810429 9 8.218986730841e+02 -4.861691943904e+03 1.743193951400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 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 -18.766058 -13.992209 -9.954072 -9.927764 -9.920618 -9.919933 -9.917524 -9.917068 -9.916335 -9.912308 -9.910858 -9.908386 -9.907764 -9.907391 -9.906750 -9.906688 -9.906461 -9.906268 -9.905837 -9.903673 -0.941239 -0.835261 -0.800622 -0.771589 -0.725913 -0.715944 -0.690410 -0.670264 -0.647680 -0.634825 -0.630953 -0.606291 -0.577339 -0.551360 -0.547235 -0.536299 -0.510525 -0.482266 -0.467099 -0.457065 -0.431781 -0.424040 -0.421429 -0.411620 -0.406850 -0.397865 -0.392606 -0.389217 -0.377216 -0.375474 -0.368513 -0.360904 -0.355488 -0.351463 -0.345763 -0.341091 -0.330223 -0.324905 -0.320423 -0.314288 -0.307091 -0.301300 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13231 0.85945 0.93863 0.91366 0.95487 1.37352 1.10231 0.17195 0.47670 0.37635 1.15944 0.83088 0.83570 0.73419 1.02192 1.05115 0.92299 0.18460 0.25655 0.09820 1.17435 0.81371 0.74742 0.51280 0.90883 0.91174 0.78139 -0.06862 -0.22961 0.19739 1.17434 0.81377 0.74857 0.42638 0.89820 0.90103 0.79433 -0.12776 -0.06147 0.22463 1.17434 0.81377 0.75167 0.45114 0.92033 0.90705 0.78333 -0.12118 -0.33000 0.17142 1.17429 0.81410 0.72411 0.71323 0.91131 0.88056 0.85343 0.19196 0.14024 0.12747 1.17432 0.81383 0.74561 0.59807 0.91235 0.93495 0.77950 0.18511 0.23552 0.25797 1.17435 0.81377 0.75269 0.45681 0.92050 0.90836 0.77831 -0.10707 -0.27766 0.18001 1.17445 0.81381 0.76678 0.38281 0.77793 0.95040 0.79704 0.01562 -0.00616 0.18247 1.17434 0.81379 0.75283 0.45522 0.91616 0.91327 0.78097 -0.09293 -0.29020 0.17788 1.17434 0.81385 0.74561 0.62216 0.91520 0.93216 0.77377 0.24771 0.23335 0.25788 1.17437 0.81397 0.75143 0.57025 0.91871 0.92628 0.77073 0.15570 0.14294 0.24624 1.17437 0.81400 0.75039 0.55352 0.92749 0.91811 0.77525 0.09198 0.12925 0.24178 1.17438 0.81399 0.75249 0.55229 0.91790 0.92383 0.77078 0.10616 0.18450 0.24620 1.17438 0.81400 0.75279 0.55038 0.90391 0.93931 0.76843 0.08928 0.18539 0.24391 1.17429 0.81432 0.73299 0.69384 0.89628 0.93296 0.84716 0.17758 0.21882 0.13400 1.17430 0.81433 0.73475 0.68147 0.88974 0.85307 0.93048 0.17588 0.15222 0.21136 1.17441 0.81413 0.75372 0.53456 0.92039 0.91891 0.76440 0.05648 0.07716 0.23072 1.17441 0.81414 0.75355 0.53728 0.93101 0.90655 0.76675 0.15301 -0.03350 0.24127 1.17439 0.81426 0.74677 0.70148 0.82452 0.97775 0.81953 0.13884 0.20059 0.13437 0.51109 0.23553 0.51445 0.28472 0.51726 0.24327 0.51577 0.23691 0.51600 0.24061 0.51234 0.24045 0.51659 0.24180 0.51609 0.24310 0.51332 0.23246 0.50906 0.31031 0.51358 0.26585 0.51329 0.26331 0.50885 0.30116 0.51332 0.25619 0.51614 0.25651 0.51606 0.25619 0.50429 0.22226 0.51455 0.26221 0.51371 0.27942 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.299761 -0.095629 0.250599 0.207990 0.478130 -0.530709 -0.637218 0.399917 0.144857 0.398656 -0.716031 -0.470602 -0.376141 -0.442524 -0.421787 -0.622237 -0.617606 -0.244896 -0.244467 -0.532500 0.253380 0.200825 0.239465 0.247319 0.243398 0.247210 0.241609 0.240802 0.254221 0.180630 0.220571 0.223399 0.189982 0.230489 0.227349 0.227754 0.273442 0.223241 0.206869 0.00000 2.31800143e-02 3.93695228e-01 5.58299912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0589 1.0007 1.4191 1.7374 -106.3563 -104.4128 -125.6608 3.4671 1.4512 -4.3829 5.7870 7.7305 -13.5175 3.4671 1.4512 -4.3829 -47.6473 -20.0326 34.1858 -16.6157 6.3473 41.6449 -5.8714 6.3329 16.3665 -4.0594 -5559.8275 -2016.6809 -461.1865 -28.0094 278.5556 -12.8669 -82.1976 389.2197 -75.8886 -1261.8963 -1175.1449 -460.2814 -61.4585 121.2483 38.8086 0 -826.1578104 6.695E-9 1.215E-5 4.3024916,5.7474105,-10.0499021,2.5776986,1.0788992,-3.2585883 C01 [X(C18H19N1O1)] 0.02318 0.3936952 0.5582999 @ -0.000012979 -0.000030183 0.000024451 -0.000000175 -0.000023360 0.000013175 0.000017074 0.000000585 -0.000001224 -0.000000067 -0.000018158 -0.000002048 0.000006016 -0.000003374 0.000003407 -0.000020911 0.000003279 -0.000001109 -0.000018823 0.000003788 0.000001061 0.000018150 -0.000007323 -0.000007320 0.000031235 0.000009742 -0.000035041 0.000010958 -0.000007981 -0.000002083 -0.000012279 0.000006093 -0.000002620 -0.000006261 0.000006124 0.000002848 0.000000217 0.000006108 0.000008634 -0.000016108 0.000004056 0.000001533 -0.000012920 0.000005736 0.000001435 -0.000028612 0.000034735 0.000039357 0.000020556 0.000042387 -0.000021882 0.000013270 0.000009277 -0.000008142 -0.000000819 -0.000021232 -0.000003834 -0.000017231 0.000006466 -0.000017034 -0.000001780 0.000007055 -0.000002943 -0.000002852 0.000001701 -0.000003075 0.000003510 0.000000861 -0.000000031 0.000004737 -0.000002205 -0.000002083 0.000007237 -0.000001297 0.000001023 0.000001250 -0.000002759 -0.000002755 0.000000089 -0.000002797 -0.000004295 0.000003218 -0.000003040 -0.000003510 0.000000544 0.000000648 -0.000004722 0.000001808 -0.000010780 -0.000003442 -0.000001213 -0.000000240 -0.000004541 -0.000007322 -0.000001228 0.000004463 -0.000003198 -0.000005920 0.000006321 -0.000002456 -0.000004463 0.000006694 -0.000003974 -0.000004843 -0.000005876 -0.000000494 -0.000000198 -0.000004455 0.000024699 0.000000629 0.000010869 0.000008702 0.000001700 0.000017642 -0.000002796 0.000000410 0.000001151 246.19869999999986 AuxInfo=1/0/N:16,17,20,19,18,15,14,12,13,11,7,6,10,8,5,3,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s7;s1s4;s8;s5s10;s5;s9s12;s8;s10;s2;s2;s14;s15s18;s1;s6;s6;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000040506 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:16,17,20,19,18,15,14,12,13,11,7,6,10,8,5,3,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s7;s1s4;s8;s5s10;s5;s9s12;s8;s10;s2;s2;s14;s15s18;s1;s6;s6;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000040506-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 000040506 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000060 0.075856 0.019418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.074804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.4415052600 238 556 238 71 71 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 39 39 39 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 0 246.19869999999986 AuxInfo=1/0/N:16,17,20,19,18,15,14,12,13,11,7,6,10,8,5,3,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s7;s1s4;s8;s5s10;s5;s9s12;s8;s10;s2;s2;s14;s15s18;s1;s6;s6;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.355610 0.000000 3.761553 3.539159 0.000000 2.446435 2.526755 1.455332 0.000000 4.252194 4.797146 1.465387 2.520707 0.000000 2.848712 1.496009 2.617801 1.521760 3.941805 0.000000 4.968572 3.864780 1.420026 2.526292 2.469972 3.060040 0.000000 6.230984 5.213491 2.485750 3.830084 2.862164 4.477111 1.417252 0.000000 1.416376 3.268103 2.454056 1.401933 2.839489 2.513104 3.775600 4.939102 0.000000 6.537206 6.136516 2.896299 4.351060 2.475490 5.360189 2.484162 1.458192 5.142764 0.000000 5.667929 5.930113 2.494521 3.814611 1.416254 5.111393 2.832560 2.469866 4.255717 1.414888 0.000000 3.708900 5.198175 2.506674 2.882170 1.439631 4.401690 3.784695 4.301756 2.446397 3.789771 2.483361 0.000000 2.433378 4.585558 2.862716 2.486621 2.454694 3.859333 4.281220 5.142007 1.436456 4.929945 3.747999 1.386596 0.000000 7.467354 5.986667 3.809593 5.025837 4.303580 5.368784 2.499611 1.441773 6.246276 2.493138 3.777506 5.743201 6.558897 0.000000 7.958216 7.500214 4.336857 5.791892 3.804705 6.763538 3.790615 2.497885 6.555813 1.441089 2.503580 4.986798 6.229456 2.845900 0.000000 4.459343 1.477676 3.547547 3.078078 4.746092 2.486517 3.535251 4.668415 4.014037 5.634711 5.633414 5.387570 5.091856 5.284874 6.880508 0.000000 4.228015 1.478690 4.865706 3.815732 6.191523 2.450617 5.014045 6.349242 4.483439 7.411731 7.308503 6.588678 5.876877 6.926899 8.745235 2.448342 0.000000 8.688515 7.338575 4.950988 6.269530 5.140597 6.729189 3.767025 2.465251 7.404230 2.855643 4.270082 6.548406 7.534915 1.391518 2.455384 6.562849 8.301875 0.000000 8.907026 8.011993 5.166657 6.596213 4.938518 7.338450 4.278518 2.861435 7.539232 2.463083 3.767445 6.227948 7.393021 2.457034 1.391397 7.273247 9.129527 1.439548 0.000000 1.481800 3.334199 4.609079 3.314587 5.104104 3.488196 5.747062 7.013803 2.439685 7.346017 6.490295 4.530268 3.275254 8.208584 8.753717 4.329711 4.094454 9.439201 9.684601 0.000000 2.465491 2.094497 3.409728 2.133688 4.591559 1.104783 3.991775 5.393001 2.627194 6.206511 5.842712 4.810261 4.029186 6.298904 7.618996 3.400832 2.565784 7.651651 8.237354 3.247189 0.000000 3.875176 2.163174 2.760029 2.183913 4.196824 1.117361 2.690030 4.037382 3.404842 5.129293 5.156090 4.936935 4.632209 4.705835 6.454152 2.772881 2.779312 6.087337 6.850921 4.602957 1.788670 0.000000 5.136574 3.402838 2.181430 2.768274 3.471230 2.707619 1.094772 2.158305 4.155429 3.465864 3.927082 4.680883 4.948187 2.703665 4.653982 3.076264 4.323991 4.089411 4.897890 5.841375 3.659584 2.038249 0.000000 6.263154 6.875169 3.484577 4.688537 2.170089 6.073285 3.930092 3.467321 4.883525 2.173316 1.097562 2.696894 4.078299 4.662415 2.736729 6.593711 8.284007 4.917652 4.121108 7.061177 6.740562 6.193643 5.024642 0.000000 4.592523 6.264850 3.495542 3.978408 2.189813 5.497721 4.656765 4.928995 3.447373 4.117721 2.705456 1.096253 2.161700 6.343770 5.088090 6.390792 7.665748 6.967954 6.426694 5.343176 5.879564 6.014890 5.627622 2.453603 0.000000 2.613144 5.320102 3.956302 3.452808 3.460599 4.690108 5.375320 6.217096 2.177421 5.915847 4.652260 2.173070 1.094881 7.641134 7.155288 5.931780 6.522926 8.585733 8.372144 3.281089 4.681414 5.546011 6.020786 4.802068 2.522331 0.000000 7.561162 5.683540 4.145330 5.137330 4.940221 5.160362 2.728357 2.190902 6.466542 3.483625 4.656038 6.359162 6.997865 1.096759 3.942659 4.977896 6.428751 2.163938 3.455575 8.255167 6.076322 4.353288 2.470852 5.617354 7.078291 8.092290 0.000000 8.398454 8.271258 4.976643 6.405927 4.149740 7.520789 4.669958 3.487107 6.985386 2.190604 2.737610 5.102636 6.439907 3.942636 1.096739 7.689069 9.578776 3.454960 2.164768 9.190757 8.331903 7.312727 5.612482 2.511747 4.965212 7.260327 5.039395 0.000000 4.318804 2.124081 2.896969 2.714117 3.896889 2.717922 3.029041 4.051680 3.594125 4.821319 4.726790 4.552452 4.432602 4.843300 6.063767 1.102369 3.402579 6.044997 6.579158 4.257856 3.723508 3.092486 2.910846 5.633572 5.494111 5.313487 4.760037 6.797074 0.000000 5.272754 2.176271 3.763126 3.567264 5.060930 2.835163 3.317693 4.324510 4.730143 5.493653 5.763802 5.934553 5.802734 4.660876 6.642107 1.120194 2.774968 5.944403 6.831708 5.325904 3.792351 2.659459 2.602030 6.792139 6.938545 6.728644 4.174084 7.553314 1.798403 0.000000 5.049521 2.118834 4.557221 4.035435 5.646949 3.431702 4.575487 5.618399 4.776933 6.533831 6.514173 6.179240 5.812985 6.160084 7.722527 1.104927 2.683558 7.376307 8.086557 4.600888 4.205921 3.793998 4.128350 7.419603 7.134776 6.551717 5.824061 8.502604 1.789265 1.799166 0.000000 4.871264 2.122166 5.640585 4.627502 6.905473 3.408890 5.781222 7.060250 5.192407 8.103541 8.001155 7.257392 6.525663 7.592494 9.406530 2.670037 1.104859 8.934617 9.769257 4.410647 3.577775 3.791631 5.108431 8.951401 8.303634 7.110409 7.077646 10.230180 3.671586 3.084665 2.428240 0.000000 5.045914 2.180228 5.102417 4.254989 6.523182 2.786184 4.959442 6.216513 5.150659 7.424973 7.517148 7.111898 6.541196 6.585037 8.689461 2.797466 1.120066 7.952632 8.917118 5.112328 2.976970 2.650244 4.086826 8.552270 8.203597 7.280808 5.941635 9.601590 3.809419 2.658521 3.140379 1.797913 0.000000 3.886421 2.123689 5.261062 4.026627 6.527299 2.675757 5.588095 6.977258 4.448785 7.971825 7.743703 6.752781 5.872584 7.645685 9.350110 3.401377 1.104781 9.034288 9.812490 3.810513 2.307965 3.128983 4.965104 8.679651 7.820270 6.391727 7.184792 10.142737 4.229836 3.801067 3.669073 1.790083 1.799856 0.000000 9.621931 8.039392 5.926891 7.183591 6.212209 7.494441 4.657814 3.460103 8.377697 3.951126 5.365670 7.629016 8.582498 2.161514 3.438556 7.207590 8.882983 1.095617 2.195129 10.350198 8.413804 6.760977 4.795447 5.995052 8.063173 9.643492 2.497817 4.349208 6.792387 6.469009 7.966282 9.481569 8.425144 9.653527 0.000000 9.964414 9.092864 6.239822 7.677223 5.918678 8.433902 5.374010 3.956853 8.585064 3.458836 4.661783 7.144685 8.363855 3.440025 2.162232 8.313286 10.202854 2.195573 1.095569 10.738470 9.329520 7.934815 5.973603 4.833619 7.235196 9.309374 4.349202 2.500495 7.609779 7.851287 9.090472 10.823951 9.969677 10.899501 2.514152 0.000000 2.121154 2.457314 4.420615 3.146085 5.138028 3.020658 5.367008 6.662952 2.727195 7.156694 6.472890 4.843491 3.771426 7.746817 8.560053 3.378532 3.214533 9.011790 9.377374 1.106533 2.994492 4.108863 5.321459 7.155272 5.746079 4.030827 7.696338 9.092164 3.447133 4.410001 3.541488 3.413953 4.272900 3.137336 9.863083 10.440973 0.000000 2.069178 3.978936 5.578459 4.213437 6.106242 4.161017 6.687162 7.994396 3.334177 8.367375 7.508865 5.475651 4.149905 9.160853 9.785515 5.123013 4.400744 10.421450 10.705620 1.101320 3.669454 5.239359 6.698637 8.068193 6.248054 3.981763 9.148263 10.226971 5.206502 6.088100 5.309841 4.653386 5.433328 3.873353 11.313578 11.767477 1.819986 0.000000 2.140230 4.093811 4.862989 3.778122 5.071855 4.276854 6.091412 7.237385 2.729242 7.377519 6.395907 4.295462 3.089553 8.501706 8.729927 4.827084 5.009627 9.647847 9.751212 1.108515 4.196064 5.384304 6.344443 6.825853 4.944305 2.885385 8.665737 9.055670 4.540868 5.878254 5.023943 5.227571 6.034839 4.845607 10.603302 10.766780 1.821903 1.806687 0.000000 C18H19NO 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 0 246.19869999999986 AuxInfo=1/0/N:16,17,20,19,18,15,14,12,13,11,7,6,10,8,5,3,4,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3CC3C3C3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s3;s7;s1s4;s8;s5s10;s5;s9s12;s8;s10;s2;s2;s14;s15s18;s1;s6;s6;s7;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230383 0.2139126 0.1668000 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= 12561 NPrTT= 64023 LenC2= 11202 LenP2D= 36136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.896483655776 -825.992835274162 -0.096351618386 -826.142255623115 -0.149420348954 -826.145116385177 -0.002860762062 -826.156120231327 -0.011003846149 -826.157471249599 -0.001351018273 -826.157613365492 -0.000142115893 -826.157631835997 -0.000018470505 -826.157880229345 -0.000248393348 -826.157880131555 0.000000097789 -826.157880546274 -0.000000414719 -826.157880665785 -0.000000119511 -826.157880701569 -0.000000035784 -826.157880704466 -0.000000002897 -826.157880704672 -0.000000000205 -826.157880704690 -0.000000000018 -826.157880704670 0.000000000020 -826.157880705 17 8.218981891544e+02 -4.861690632534e+03 1.743193057415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296778. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.04D+03 1.93D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.02D+02 2.84D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.12D+00 7.63D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.78D-04 1.30D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.25D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.48D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.05D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.525 -31.177 224.910 -8.298 -14.378 108.448 693.188 -93.170 492.084 -35.281 -50.683 183.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3597.200S Sun May 7 05:16:49 2017 -18.76606 -13.99220 -9.95409 -9.92776 -9.92063 -9.91994 -9.91754 -9.91709 -9.91635 -9.91233 -9.91086 -9.90840 -9.90778 -9.90740 -9.90676 -9.90669 -9.90647 -9.90628 -9.90586 -9.90369 -0.94124 -0.83526 -0.80063 -0.77160 -0.72592 -0.71595 -0.69042 -0.67027 -0.64769 -0.63483 -0.63095 -0.60629 -0.57735 -0.55137 -0.54724 -0.53631 -0.51053 -0.48227 -0.46711 -0.45707 -0.43179 -0.42404 -0.42143 -0.41163 -0.40686 -0.39787 -0.39261 -0.38922 -0.37722 -0.37548 -0.36852 -0.36091 -0.35551 -0.35147 -0.34577 -0.34109 -0.33023 -0.32491 -0.32042 -0.31430 -0.30710 -0.30131 -0.28760 -0.28425 -0.26695 -0.25807 -0.22744 -0.21498 -0.20981 -0.17466 -0.16272 -0.09008 -0.04285 -0.03328 -0.00358 0.01911 0.05636 0.07331 0.09189 0.09716 0.10145 0.10627 0.11062 0.11197 0.11594 0.12665 0.12926 0.13132 0.13345 0.13839 0.14175 0.14677 0.15576 0.16086 0.16700 0.17047 0.17438 0.18370 0.19383 0.19661 0.20178 0.20554 0.21209 0.21701 0.22279 0.23131 0.23556 0.24144 0.24865 0.25576 0.25721 0.25871 0.26499 0.27358 0.28055 0.29037 0.29156 0.29983 0.30925 0.31575 0.31866 0.32641 0.32915 0.33544 0.34079 0.34658 0.34947 0.35253 0.35650 0.36577 0.36979 0.37171 0.37495 0.37800 0.38359 0.38613 0.39164 0.39860 0.40660 0.41153 0.41448 0.41789 0.42662 0.43076 0.43734 0.44084 0.45112 0.47378 0.47769 0.49199 0.49900 0.50977 0.53061 0.53467 0.53886 0.55591 0.56308 0.57172 0.58185 0.58858 0.60275 0.61229 0.62426 0.63474 0.65016 0.67988 0.69042 0.70172 0.71383 0.76940 0.79391 0.80132 0.80566 0.82416 0.83723 0.84897 0.86040 0.87647 0.88779 0.90682 0.92912 0.93799 0.94781 0.95938 0.97459 0.98508 0.99625 1.00070 1.00918 1.01655 1.02742 1.03572 1.04816 1.05923 1.09255 1.11142 1.13355 1.14088 1.14603 1.15928 1.16775 1.17201 1.18635 1.19645 1.19971 1.22297 1.22964 1.25641 1.27003 1.28705 1.30164 1.36836 1.40198 1.42529 1.43600 1.46844 1.57434 1.76213 22.28245 22.43980 22.51234 22.53973 22.54444 22.56804 22.58466 22.60162 22.61314 22.64506 22.65541 22.68136 22.72208 22.73635 22.76136 22.79145 22.79842 22.81733 31.52717 41.57335 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.299719 -0.095512 0.250398 0.207610 0.478124 -0.530621 -0.637145 0.399885 0.144898 0.398650 -0.716044 -0.470583 -0.376033 -0.442543 -0.421764 -0.622351 -0.617559 -0.244856 -0.244420 -0.532418 0.253445 0.200809 0.239479 0.247329 0.243402 0.247213 0.241630 0.240809 0.254252 0.180637 0.220602 0.223392 0.189950 0.230468 0.227341 0.227735 0.273432 0.223219 0.206859 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 N C C C C C C C C C C C C C C C C C C -0.299719 -0.095512 0.250398 0.207610 0.478124 -0.076367 -0.397666 0.399885 0.144898 0.398650 -0.468715 -0.227182 -0.128820 -0.200913 -0.180955 0.033141 0.026251 -0.017515 -0.016685 0.171092 0.00000 -4.44149109e-02 4.34608742e-01 5.25592138e-01 3.50524604e+02 -3.11774656e+01 2.24909821e+02 -8.29830068e+00 -1.43777137e+01 1.08448283e+02 -7.4727 -0.9263 -0.0011 -0.0007 -0.0006 7.3692 39.5738 46.6726 55.8553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4683 46.3666 55.7580 66.5844 92.9038 112.1375 140.4787 179.2154 203.6069 208.2091 233.9799 253.8698 257.0637 279.5375 283.3987 293.3923 331.3140 362.5379 391.3162 397.9732 417.0917 442.8409 471.8792 475.4471 511.0556 540.4288 553.0032 575.7896 620.5139 645.5494 666.9689 719.4569 749.0893 753.8772 767.6171 787.4607 798.9507 818.2690 828.8380 858.8458 863.9548 900.2466 906.2828 930.0142 941.8444 964.8847 972.7737 988.6154 1000.0076 1013.2136 1017.0104 1033.6495 1062.1156 1086.3077 1121.3827 1130.4608 1133.1574 1152.6125 1166.3859 1171.9895 1176.6130 1192.4290 1198.2935 1228.7062 1246.9865 1262.1444 1279.0622 1290.8798 1306.1057 1356.3582 1367.3471 1399.6677 1412.6655 1416.7094 1418.8542 1432.0749 1438.6180 1441.2905 1453.1837 1456.6230 1459.6507 1467.2222 1473.1343 1476.0081 1483.0871 1486.5973 1488.8311 1552.4938 1562.1312 1583.3440 1622.2933 1636.7864 2848.1631 2858.8572 2883.4036 2946.0237 3018.3462 3027.9309 3038.2729 3044.2051 3077.6009 3092.7177 3109.3156 3115.2408 3117.6418 3122.6540 3126.5580 3140.4042 3141.7142 3159.6700 3160.8130 3.0485 3.4649 3.7647 3.8276 3.0868 4.0188 4.1493 2.8066 1.7822 1.9027 1.2177 1.6664 2.4991 3.7784 2.8266 2.1551 5.5893 2.9387 2.7558 3.0129 3.8107 2.7559 2.4630 4.2329 4.7382 3.8494 3.9244 5.5163 6.5380 5.0693 3.5053 5.7743 4.7129 1.2989 4.2977 2.5312 4.4122 1.6531 2.7263 1.5857 3.0918 1.5370 4.7153 2.0296 4.1723 1.3852 1.4357 1.3494 2.7441 2.3572 2.1611 1.6107 2.7904 1.2659 1.2470 1.4118 1.6972 1.3365 1.3859 1.2986 1.8167 1.3578 2.6314 1.7050 2.2463 1.6313 2.6971 1.4748 3.1496 2.0066 1.4870 4.5604 2.1738 1.3790 1.4173 2.2671 3.0168 1.5406 1.1982 1.8640 1.0539 1.1226 1.0583 1.4221 1.3673 1.2202 1.0631 5.6946 8.3049 5.6581 6.7151 6.6285 1.0571 1.0582 1.0680 1.0314 1.0724 1.0731 1.0873 1.1049 1.1011 1.0999 1.1010 1.0910 1.0861 1.0886 1.0881 1.0913 1.0935 1.0969 1.1001 0.0028 0.0044 0.0069 0.0100 0.0157 0.0298 0.0482 0.0531 0.0435 0.0486 0.0393 0.0633 0.0973 0.1740 0.1338 0.1093 0.3615 0.2276 0.2486 0.2812 0.3906 0.3184 0.3231 0.5638 0.7291 0.6624 0.7071 1.0775 1.4832 1.2447 0.9187 1.7610 1.5581 0.4350 1.4920 0.9248 1.6594 0.6521 1.1035 0.6891 1.3597 0.7339 2.2819 1.0343 2.1806 0.7599 0.8005 0.7770 1.6168 1.4258 1.3170 1.0140 1.8547 0.8801 0.9239 1.0630 1.2840 1.0461 1.1109 1.0509 1.4818 1.1375 2.2262 1.5166 2.0580 1.5311 2.5998 1.4480 3.1656 2.1750 1.6380 5.2639 2.5560 1.6307 1.6810 2.7393 3.6787 1.8855 1.4908 2.3302 1.3229 1.4238 1.3532 1.8254 1.7719 1.5888 1.3884 8.0867 11.9404 8.3575 10.4126 10.4628 5.0523 5.0959 5.2317 5.2739 5.7563 5.7966 5.9137 6.0330 6.1448 6.1982 6.2714 6.2381 6.2195 6.2541 6.2667 6.3409 6.3590 6.4522 6.4757 0.2260 2.1026 0.3727 1.8763 5.3189 1.7609 0.6485 1.3628 1.6194 3.8520 0.1642 0.9925 0.3842 2.0349 0.1096 3.3823 7.2916 12.3137 0.8421 1.9265 2.3360 1.5383 20.5787 6.9288 2.3617 2.1114 1.6773 7.7862 2.3873 1.1730 14.5559 3.2809 0.9859 68.2191 4.6783 2.9412 3.3873 7.6591 3.7845 0.4308 1.5604 64.8293 1.9952 3.1275 44.5701 4.8111 7.0070 0.2122 37.6169 3.2416 22.3431 20.3875 79.6797 4.2988 3.2202 6.6113 5.2349 1.1916 21.6771 7.7446 14.8850 7.6466 99.3077 15.2827 6.8158 16.1457 6.0778 3.2759 2.0314 1.3084 14.1690 11.4102 1.6114 10.5202 6.6079 5.4217 2.3754 4.2607 3.7255 43.5693 10.9538 2.6770 22.9742 18.0580 8.3132 15.3155 10.1142 5.9655 4.4904 17.4003 34.0393 2.3570 67.9747 122.3318 131.3211 95.0844 41.0326 43.6768 5.7643 17.7195 28.5485 35.6872 36.2365 6.4312 6.1336 0.4202 8.8984 0.5517 40.9044 26.3331 38.0485 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.01 0.07 -0.04 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.03 -0.07 0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.02 0.01 0.00 -0.02 -0.03 -0.01 -0.03 -0.08 -0.01 -0.04 -0.10 -0.01 -0.03 -0.05 0.02 0.01 0.10 0.00 -0.02 -0.02 -0.10 0.22 -0.15 0.11 -0.10 -0.01 0.02 0.01 0.11 0.01 0.00 0.04 -0.05 0.05 0.11 0.04 -0.04 0.04 0.03 -0.04 -0.06 0.02 0.00 0.08 -0.01 -0.04 -0.12 -0.02 -0.05 -0.14 0.00 -0.03 -0.06 0.03 0.02 0.15 -0.01 -0.02 -0.07 -0.22 0.31 -0.13 0.01 0.24 -0.30 -0.16 0.25 -0.13 0.05 -0.05 0.01 0.26 -0.10 -0.16 0.16 -0.24 0.13 0.03 0.02 0.16 0.01 0.00 0.05 -0.12 0.04 0.09 -0.03 0.09 0.16 -0.05 0.05 0.11 -0.02 0.12 -0.05 0.06 -0.04 0.02 -0.03 0.04 0.00 -0.03 0.06 -0.02 0.00 0.04 0.03 -0.03 0.07 0.00 -0.06 0.02 -0.02 -0.05 -0.01 -0.01 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