Gaussian 09 GINC-KIMIK2022 CBGUSER 000052717 EM64L-G09RevD.01 18-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 295.1719095999998 0 1 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25807.inp" -scrdir="/scratch/" chk=000052717.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 000052717 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 10 12 10 11 14 35 8 9 10 23 9 24 25 26 27 13 16 28 14 31 32 15 29 30 33 34 17 18 36 37 38 19 39 20 40 21 22 21 41 42 1.3661 1.3659 1.3649 1.3652 1.4215 1.2227 1.4659 1.4533 1.02 1.5007 1.5005 1.4853 1.0851 1.5007 1.0832 1.0832 1.0833 1.0833 1.5397 1.5288 1.0985 1.5203 1.0971 1.097 1.5098 1.0992 1.0959 1.0977 1.0948 1.3949 1.3949 1.0958 1.0943 1.0966 1.3949 1.0874 1.3948 1.0867 1.3949 1.4912 1.3949 1.0861 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 11 11 14 8 8 9 9 10 7 7 9 9 24 7 7 8 8 26 4 4 5 6 6 6 13 13 16 4 4 4 14 14 31 11 11 11 15 15 29 6 6 6 12 12 33 13 13 17 11 11 11 36 36 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 14 35 35 10 23 10 23 23 24 25 24 25 25 26 27 26 27 27 5 7 7 13 16 28 16 28 28 14 31 32 31 32 32 15 29 30 29 30 30 12 33 34 33 34 34 17 18 18 36 37 38 37 38 38 19 39 39 20 40 40 21 22 22 21 41 41 20 42 42 2 3 19 3 19 19 115.7641 110.6218 109.8964 108.7547 119.1377 116.3059 119.0982 117.169 114.5096 117.7739 118.836 117.7315 117.5969 114.3763 119.0521 117.7137 117.4775 117.7562 114.331 126.5932 111.828 121.5788 109.5191 108.3374 109.9884 112.5281 109.805 106.6059 108.7469 109.272 109.3074 110.195 110.2867 109.0138 113.6047 110.017 111.6983 108.8507 107.2241 105.0423 110.6785 110.9756 112.3874 108.7285 107.5082 106.3705 120.0155 119.9897 119.9948 111.6256 111.5449 111.0241 108.4056 107.7373 106.2719 120.0042 120.272 119.7233 120.0074 120.6759 119.3165 119.9928 120.0135 119.9938 119.9912 119.9981 120.0106 120.0096 121.0819 118.9085 105.0978 105.5494 113.6347 105.5539 113.5932 112.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 10 10 10 14 14 14 35 35 35 11 11 11 35 35 35 10 10 23 23 10 10 23 23 8 8 9 9 23 23 24 24 25 25 6 6 6 16 16 16 28 28 28 6 6 6 13 13 13 28 28 28 4 4 4 31 31 31 32 32 32 11 11 29 29 30 30 13 13 18 18 13 13 17 17 15 15 39 39 15 15 40 40 17 17 22 22 17 17 17 21 21 21 18 18 41 41 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 10 10 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 5 7 14 31 32 13 16 28 13 16 28 12 33 34 12 33 34 24 25 24 25 26 27 26 27 4 5 4 5 4 5 26 27 26 27 15 29 30 15 29 30 15 29 30 36 37 38 36 37 38 36 37 38 6 33 34 6 33 34 6 33 34 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 22 21 22 21 41 21 41 20 42 20 42 1 2 3 1 2 3 19 42 19 42 -0.0009 179.9782 179.9982 -59.6793 59.5429 76.4749 -160.45 -44.2865 -163.4238 -40.3487 75.8148 179.9056 59.0917 -59.8797 59.1229 -61.6909 179.3377 -143.6244 1.7072 0.0245 145.3562 -2.0077 143.4992 -147.0222 -1.5153 -124.9237 55.0565 -55.0947 124.8855 90.8065 -89.2133 142.9046 -0.0797 -0.316 -143.3003 -178.3241 59.3678 -56.8795 61.1179 -61.1902 -177.4375 -57.4514 -179.7595 63.9933 -66.4524 172.1022 53.7771 54.7828 -66.6626 175.0123 175.212 53.7667 -64.5584 179.2665 -58.5944 56.1779 59.5167 -178.3442 -63.5719 -60.8851 61.2541 176.0264 -90.0013 89.9363 32.9495 -147.1129 146.0884 -33.974 179.9289 -0.3285 -0.0087 179.7339 -179.9377 -0.1058 -0.0001 179.8318 0.0088 -179.9618 -179.7352 0.2941 0.0088 179.9533 -179.8254 0.1191 -0.0001 -179.9829 179.9706 -0.0122 179.9774 -59.9315 60.0107 0.0068 120.0978 -119.96 -0.0087 179.9744 -179.9532 0.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11372 LenP2D= 35502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.86D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00228 0.00270 0.00275 0.00346 0.00362 0.00456 0.00522 0.00602 0.01494 0.01576 0.01761 0.02037 0.02088 0.02128 0.02158 0.02161 0.02184 0.02193 0.02235 0.02331 0.02645 0.03174 0.03237 0.03334 0.03822 0.04092 0.04244 0.04507 0.04709 0.05079 0.05419 0.05499 0.05542 0.05568 0.05651 0.05791 0.06235 0.08923 0.09355 0.10323 0.10412 0.10483 0.10703 0.11024 0.11641 0.12521 0.12578 0.13209 0.13871 0.15320 0.15629 0.15855 0.15957 0.16001 0.16022 0.16056 0.16092 0.16198 0.17247 0.18160 0.18557 0.21575 0.21868 0.21984 0.22278 0.22985 0.23041 0.23739 0.24116 0.24507 0.24805 0.25130 0.25358 0.25620 0.26804 0.27767 0.28226 0.28913 0.29941 0.30322 0.30945 0.31598 0.32640 0.33753 0.33815 0.33960 0.34030 0.34050 0.34097 0.34154 0.34237 0.34390 0.34442 0.34617 0.35130 0.35163 0.35215 0.35275 0.35419 0.35565 0.35590 0.35618 0.35629 0.35773 0.36684 0.39362 0.40898 0.42650 0.43115 0.44219 0.45814 0.46515 0.46795 0.48112 0.49567 0.51534 0.51870 0.52340 0.93123 RFO step: Lambda=-5.74527114D-08. 1 2 3 0.00178912 0.00000315 0.00000000 0.00000087 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.67871 2.67581 2.69946 2.65087 2.81669 2.37487 2.80270 2.78881 1.94298 2.92919 2.92863 2.80653 2.06243 2.87046 2.06571 2.06591 2.06573 2.06560 2.95682 2.91109 2.11419 2.90621 2.07878 2.08903 2.86908 2.08829 2.09179 2.10678 2.08855 2.67485 2.68451 2.09057 2.08418 2.09053 2.67183 2.06971 2.66827 2.07306 2.67292 2.83596 2.66596 2.06914 2.06791 2.02744 2.03757 1.94990 1.95085 2.04987 2.06472 2.04935 2.06385 2.01023 2.03696 2.02620 2.07821 2.04969 2.01837 2.02589 2.03605 2.05049 2.07796 2.01856 2.15152 1.93028 2.20137 1.91106 1.90614 1.93721 1.94426 1.87671 1.88854 1.92507 1.83377 1.90115 1.93877 1.93477 1.92754 1.97758 1.87820 1.88547 1.94039 1.91232 1.86568 1.90373 1.98067 1.90238 1.90593 1.89859 1.87093 2.11503 2.10430 2.06369 1.92227 1.93837 1.93780 1.89169 1.89106 1.88110 2.10457 2.08937 2.08916 2.11450 2.08147 2.08709 2.10844 2.09093 2.08321 2.09944 2.09567 2.08806 2.07573 2.09993 2.10742 1.86103 1.83836 1.97052 1.84166 1.97392 1.96729 0.01340 -3.13503 1.51505 -2.67746 -0.61210 1.41875 -2.73121 -0.65049 -2.58881 -0.45558 1.62514 -2.84830 1.30587 -0.77760 1.15971 -0.96931 -3.05278 -2.49782 -0.02294 0.04168 2.51656 0.02325 2.49674 -2.51387 -0.04039 2.56146 -0.58721 -2.55194 0.58258 0.00347 3.13798 2.58093 -0.00086 0.00060 -2.58119 -2.97000 1.16069 -0.84797 1.20292 -0.94958 -2.95823 -0.86358 -3.01608 1.25845 -0.98650 -3.08229 1.10813 1.12664 -0.96915 -3.06191 -3.09715 1.09024 -1.00252 -3.12408 -0.95052 1.08604 1.13310 -2.97653 -0.93997 -1.01693 1.15663 -3.09000 -1.84693 1.27488 0.27097 -2.89040 2.32934 -0.83203 3.12647 -0.02964 0.00421 3.13128 -3.12635 0.03210 -0.00396 -3.12870 -0.00353 -3.10719 -3.13060 0.04892 0.00299 -3.13210 3.12768 -0.00741 0.00243 3.12922 3.10626 -0.05015 -2.57576 -0.46055 1.62682 0.60322 2.71843 -1.47739 -0.00215 -3.12887 3.13296 0.00625 -0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00000 0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00025 0.00037 0.00045 0.00038 0.00034 0.00042 0.00036 -0.00092 -0.00105 -0.00107 -0.00106 -0.00119 -0.00121 -0.00099 -0.00112 -0.00114 -0.00066 -0.00053 -0.00065 -0.00052 -0.00072 -0.00059 0.00024 -0.00004 0.00011 -0.00016 -0.00020 -0.00011 -0.00007 0.00002 -0.00012 0.00009 0.00016 0.00037 0.00004 0.00016 -0.00005 0.00007 0.00008 -0.00005 -0.00014 -0.00026 -0.00071 -0.00079 -0.00084 -0.00050 -0.00059 -0.00063 -0.00004 0.00009 -0.00016 -0.00003 -0.00006 0.00003 0.00006 -0.00014 -0.00024 0.00003 0.00017 0.00010 -0.00002 -0.00001 0.00009 0.00009 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 0.00005 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00003 -0.00001 -0.00008 -0.00005 0.00003 0.00000 0.00000 -0.00008 0.00003 0.00001 0.00007 -0.00013 0.00014 -0.00033 0.00029 0.00002 -0.00013 -0.00004 -0.00017 0.00020 0.00006 -0.00012 0.00002 0.00006 -0.00005 0.00005 -0.00006 0.00009 -0.00003 0.00006 0.00011 -0.00013 -0.00012 0.00005 0.00003 0.00008 0.00014 -0.00004 -0.00006 -0.00013 0.00002 0.00002 -0.00006 -0.00004 0.00009 0.00007 -0.00010 0.00009 -0.00015 0.00005 -0.00003 0.00005 -0.00001 0.00009 -0.00007 -0.00001 -0.00007 0.00012 0.00006 -0.00010 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00018 0.00017 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00010 0.00005 0.00000 -0.00008 -0.00003 -0.00017 -0.00007 0.00005 0.00011 0.00019 0.00108 0.00105 0.00107 0.00123 0.00120 0.00122 0.00191 0.00198 0.00205 0.00178 0.00186 0.00193 -0.00049 -0.00061 -0.00043 -0.00056 0.00012 0.00007 0.00015 0.00011 -0.00045 -0.00035 -0.00061 -0.00051 -0.00055 -0.00045 0.00025 0.00011 0.00006 -0.00009 0.00120 0.00112 0.00128 0.00110 0.00102 0.00118 0.00111 0.00102 0.00119 0.00041 0.00050 0.00042 0.00048 0.00058 0.00049 0.00049 0.00058 0.00050 -0.00126 -0.00140 -0.00140 -0.00145 -0.00159 -0.00159 -0.00134 -0.00149 -0.00149 -0.00053 -0.00043 -0.00053 -0.00043 -0.00055 -0.00045 0.00021 -0.00009 0.00011 -0.00018 -0.00017 -0.00011 -0.00007 -0.00002 -0.00011 0.00012 0.00018 0.00041 0.00003 0.00015 -0.00002 0.00009 0.00007 -0.00005 -0.00017 -0.00028 -0.00126 -0.00133 -0.00140 -0.00102 -0.00109 -0.00117 -0.00003 0.00009 -0.00014 -0.00003 2.67866 2.67584 2.69952 2.65073 2.81646 2.37489 2.80287 2.78891 1.94296 2.92918 2.92871 2.80662 2.06241 2.87049 2.06572 2.06590 2.06573 2.06561 2.95678 2.91108 2.11413 2.90626 2.07880 2.08904 2.86911 2.08831 2.09179 2.10673 2.08855 2.67483 2.68453 2.09059 2.08422 2.09051 2.67188 2.06970 2.66823 2.07304 2.67284 2.83591 2.66599 2.06914 2.06792 2.02737 2.03760 1.94991 1.95093 2.04974 2.06486 2.04902 2.06413 2.01024 2.03683 2.02616 2.07803 2.04989 2.01843 2.02577 2.03607 2.05055 2.07791 2.01861 2.15145 1.93037 2.20134 1.91112 1.90625 1.93708 1.94414 1.87676 1.88857 1.92514 1.83392 1.90111 1.93871 1.93463 1.92756 1.97760 1.87814 1.88543 1.94048 1.91240 1.86559 1.90382 1.98052 1.90243 1.90590 1.89864 1.87092 2.11512 2.10424 2.06367 1.92219 1.93850 1.93786 1.89159 1.89108 1.88107 2.10457 2.08936 2.08916 2.11450 2.08143 2.08713 2.10844 2.09075 2.08337 2.09944 2.09568 2.08804 2.07573 2.09988 2.10747 1.86099 1.83845 1.97058 1.84166 1.97385 1.96726 0.01323 -3.13510 1.51510 -2.67735 -0.61191 1.41983 -2.73016 -0.64942 -2.58757 -0.45438 1.62636 -2.84639 1.30784 -0.77555 1.16149 -0.96746 -3.05085 -2.49830 -0.02355 0.04125 2.51600 0.02337 2.49681 -2.51372 -0.04028 2.56101 -0.58756 -2.55255 0.58207 0.00292 3.13754 2.58118 -0.00075 0.00066 -2.58128 -2.96880 1.16181 -0.84669 1.20402 -0.94856 -2.95705 -0.86248 -3.01506 1.25964 -0.98609 -3.08179 1.10855 1.12713 -0.96857 -3.06142 -3.09666 1.09082 -1.00202 -3.12533 -0.95192 1.08464 1.13165 -2.97812 -0.94156 -1.01827 1.15514 -3.09149 -1.84747 1.27445 0.27044 -2.89083 2.32879 -0.83248 3.12668 -0.02973 0.00432 3.13110 -3.12652 0.03198 -0.00404 -3.12872 -0.00364 -3.10707 -3.13042 0.04934 0.00302 -3.13195 3.12765 -0.00732 0.00250 3.12917 3.10608 -0.05043 -2.57701 -0.46188 1.62541 0.60220 2.71733 -1.47856 -0.00218 -3.12878 3.13282 0.00622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.008816 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714074e-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 R42 R43 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 10 12 10 11 14 35 8 9 10 23 9 24 25 26 27 13 16 28 14 31 32 15 29 30 33 34 17 18 36 37 38 19 39 20 40 21 22 21 41 42 1.4175 1.416 1.4285 1.4028 1.4905 1.2567 1.4831 1.4758 1.0282 1.5501 1.5498 1.4852 1.0914 1.519 1.0931 1.0932 1.0931 1.0931 1.5647 1.5405 1.1188 1.5379 1.1 1.1055 1.5183 1.1051 1.1069 1.1149 1.1052 1.4155 1.4206 1.1063 1.1029 1.1063 1.4139 1.0952 1.412 1.097 1.4144 1.5007 1.4108 1.0949 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 11 11 14 8 8 9 9 10 7 7 9 9 24 7 7 8 8 26 4 4 5 6 6 6 13 13 16 4 4 4 14 14 31 11 11 11 15 15 29 6 6 6 12 12 33 13 13 17 11 11 11 36 36 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 2 2 3 4 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 14 35 35 10 23 10 23 23 24 25 24 25 25 26 27 26 27 27 5 7 7 13 16 28 16 28 28 14 31 32 31 32 32 15 29 30 29 30 30 12 33 34 33 34 34 17 18 18 36 37 38 37 38 38 19 39 39 20 40 40 21 22 22 21 41 41 20 42 42 2 3 19 3 19 19 116.1639 116.744 111.721 111.7757 117.4487 118.2999 117.4188 118.2497 115.1775 116.709 116.0927 119.0724 117.4383 115.6441 116.0748 116.657 117.4841 119.0581 115.6551 123.2728 110.5969 126.129 109.4955 109.2135 110.9939 111.3979 107.5277 108.2054 110.2982 105.0675 108.9279 111.0833 110.854 110.4398 113.3067 107.6129 108.0296 111.1761 109.5681 106.8958 109.076 113.4839 108.9981 109.2017 108.781 107.1963 121.1823 120.5678 118.2406 110.1378 111.0607 111.0279 108.386 108.3498 107.7791 120.5829 119.7121 119.6999 121.1518 119.2595 119.5817 120.8046 119.8013 119.3589 120.2889 120.0732 119.6369 118.9308 120.3172 120.7464 106.6289 105.33 112.9028 105.5194 113.0974 112.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 10 10 10 14 14 14 35 35 35 11 11 11 35 35 35 10 10 23 23 10 10 23 23 8 8 9 9 23 23 24 24 25 25 6 6 6 16 16 16 28 28 28 6 6 6 13 13 13 28 28 28 4 4 4 31 31 31 32 32 32 11 11 29 29 30 30 13 13 18 18 13 13 17 17 15 15 39 39 15 15 40 40 17 17 22 22 17 17 17 21 21 21 18 18 41 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 10 10 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 5 7 14 31 32 13 16 28 13 16 28 12 33 34 12 33 34 24 25 24 25 26 27 26 27 4 5 4 5 4 5 26 27 26 27 15 29 30 15 29 30 15 29 30 36 37 38 36 37 38 36 37 38 6 33 34 6 33 34 6 33 34 17 18 17 18 17 18 19 39 19 39 20 40 20 40 21 22 21 22 21 41 21 41 20 42 20 42 1 2 3 1 2 3 19 42 19 0.7678 -179.6238 86.8058 -153.4074 -35.0709 81.2884 -156.4868 -37.2702 -148.3277 -26.1029 93.1138 -163.1955 74.8206 -44.553 66.4462 -55.5376 -174.9113 -143.1144 -1.3141 2.388 144.1883 1.3322 143.0525 -144.0344 -2.3141 146.761 -33.6444 -146.2153 33.3793 0.1987 179.7933 147.8764 -0.0492 0.0342 -147.8914 -170.1686 66.5025 -48.5852 68.9222 -54.4067 -169.4944 -49.4797 -172.8085 72.1038 -56.5222 -176.6023 63.4914 64.5519 -55.5282 -175.4345 -177.4537 62.4662 -57.4401 -178.9964 -54.4607 62.2254 64.9218 -170.5425 -53.8564 -58.2658 66.27 -177.044 -105.8215 73.0454 15.5255 -165.6075 133.4615 -47.6716 179.1337 -1.6984 0.2411 179.409 -179.1267 1.839 -0.227 -179.2614 -0.2024 -178.0288 -179.3704 2.8032 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1719095999998 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168859 0.000000 2.174629 2.174508 0.000000 11.364751 10.560801 10.433190 0.000000 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295.1719095999998 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272254 0.000000 2.262880 2.264511 0.000000 11.531390 10.544149 11.110881 0.000000 12.626894 11.660743 11.855417 2.341260 0.000000 8.516332 7.339007 7.670891 3.773118 4.374063 0.000000 13.493583 12.703090 13.098373 2.374714 2.446619 5.856097 0.000000 14.233544 13.608425 13.791252 3.727055 3.040566 6.776661 1.550060 0.000000 14.959316 14.131240 14.467521 3.723960 3.038586 7.087302 1.549763 1.518980 0.000000 12.497572 11.578917 11.944570 1.402779 1.256725 4.502634 1.485151 2.594352 2.593686 0.000000 7.171280 6.161965 6.293457 4.985077 5.585687 1.483123 6.965018 7.748102 8.258446 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9.189395 10.202812 6.139017 11.136349 11.865837 12.579335 10.105728 4.768059 8.203732 3.855145 6.948489 2.457444 4.730130 1.413869 2.807220 0.000000 4.231844 4.842226 4.482150 8.321205 9.265838 5.889168 9.915611 10.426990 11.358011 9.087302 4.555809 7.647281 3.856520 6.239267 2.467188 5.065585 2.821042 1.411985 2.433420 0.000000 2.848373 3.702031 3.239258 9.353411 10.319044 6.589622 11.097883 11.684618 12.545233 10.185121 5.185109 8.535427 4.376507 7.173923 2.858398 5.365288 2.459263 2.448123 1.414448 1.410764 0.000000 1.417514 1.415980 1.428494 10.496407 11.495872 7.293227 12.519743 13.289809 13.951797 11.439658 5.956220 9.426583 5.076795 8.238755 3.827072 5.640621 2.521960 4.307454 1.500727 3.806225 2.516798 0.000000 13.378287 12.622289 13.159438 2.464522 3.354011 6.122049 1.091391 2.279883 2.279041 2.185391 7.180088 3.954448 7.537208 4.707045 8.662396 8.494837 9.990401 8.596164 11.083541 9.846123 11.030432 12.471848 0.000000 14.555089 14.064720 14.248994 4.423939 4.072852 7.507861 2.262909 1.093128 2.261834 3.490010 8.375040 5.755610 8.973542 6.090106 9.897171 9.613927 11.293689 9.544957 12.236325 10.644464 11.952406 13.692122 2.559156 0.000000 13.982400 13.388613 13.406736 3.988171 2.752998 6.506108 2.255766 1.093234 2.243401 2.736328 7.406375 5.009028 8.280523 5.237448 9.253010 8.461923 10.610568 8.999140 11.592449 10.139118 11.390184 13.007398 3.148244 1.850533 0.000000 15.190306 14.260839 14.543924 3.982939 2.749376 7.034940 2.255213 2.243850 1.093139 2.735045 8.272864 5.008481 9.115482 5.892403 10.349275 9.223539 11.621709 10.402023 12.782542 11.684956 12.822651 14.113279 3.146858 3.154160 2.527222 0.000000 15.742808 14.914542 15.345783 4.418907 4.070143 7.979926 2.261988 2.261626 1.093070 3.488733 9.165928 5.754947 9.765057 6.673239 10.949816 10.304447 12.267986 10.904175 13.392208 12.155539 13.352158 14.768288 2.557086 2.581047 3.153713 1.850515 0.000000 7.281295 6.603068 6.451437 5.098948 5.512438 2.154130 6.810575 7.399937 8.098661 5.649882 1.118783 4.163950 2.180439 2.670121 2.722322 2.168331 3.877341 2.907042 4.856611 4.126958 4.970856 6.161643 7.063332 7.952738 6.976930 8.166426 9.035510 0.000000 6.238901 4.854423 5.736115 5.762452 6.978309 2.760646 8.015902 9.059584 9.402459 6.834769 2.171594 4.557817 1.105077 3.719002 2.176796 2.732221 2.673550 3.459581 4.079707 4.635736 4.893211 5.061291 7.987281 9.630308 8.929349 9.500363 10.172909 3.078459 0.000000 6.804993 5.925203 6.623933 4.749035 6.174130 2.624203 6.826465 7.794650 8.303041 5.830561 2.178448 3.884233 1.106926 2.853199 2.157808 3.497344 3.341570 2.772264 4.533116 4.134759 4.863064 5.826454 6.701941 8.234303 7.728381 8.563661 9.038784 2.567579 1.776937 0.000000 10.339766 9.062978 9.878756 2.069841 3.758631 2.760789 4.415851 5.781460 5.653526 3.292646 4.045846 1.100042 4.250169 2.189149 5.717120 5.126261 6.747525 6.331872 8.081830 7.739106 8.527227 9.235371 4.392128 6.489633 5.944939 5.736113 6.294595 4.595206 4.229397 3.707577 0.000000 11.136049 9.868903 10.354346 2.124314 2.427874 2.706098 4.001051 5.133163 4.954593 2.571564 4.171527 1.105467 4.973700 2.190349 6.412227 4.985679 7.463165 6.955571 8.777789 8.351183 9.181222 9.935095 4.423520 6.045333 5.047279 4.740807 5.786224 4.571534 5.074867 4.690634 1.811492 0.000000 9.823462 9.015676 9.126159 2.686281 2.856844 2.175334 4.156681 4.804473 5.387237 2.949706 2.964023 2.176203 3.936097 1.114858 5.019834 4.128699 6.294152 5.116702 7.396067 6.425517 7.464353 8.732332 4.563155 5.489157 4.452665 5.450269 6.341805 2.725407 4.581507 3.630428 3.095993 2.565454 0.000000 8.846220 8.022221 8.486079 2.738221 4.097216 2.112189 4.691235 5.636588 6.149100 3.689340 2.671807 2.163583 2.878181 1.105215 4.036050 4.158922 5.342313 4.230816 6.489851 5.612591 6.615827 7.843740 4.687053 6.143502 5.579725 6.416995 6.928125 2.711745 3.498571 2.180909 2.474474 3.090738 1.786890 0.000000 9.117049 7.851787 8.050766 4.094281 4.195429 1.028179 6.034336 6.886800 7.102440 4.590922 2.094161 2.735655 3.343372 2.088269 4.620772 2.480455 5.495832 5.326609 6.765486 6.630055 7.267802 7.830254 6.452832 7.718016 6.519016 6.892987 8.042893 2.690643 3.486775 3.626281 3.177686 2.555237 2.479722 2.984373 0.000000 7.163305 5.652426 5.829396 6.412910 6.796220 2.690870 8.513897 9.384483 9.668896 7.113721 2.184120 4.996526 2.848140 4.154721 3.622540 1.106281 3.834713 4.744425 5.051849 5.774673 5.913630 5.776642 8.803565 10.140285 9.006927 9.493960 10.584203 3.093663 2.563369 3.779515 5.026297 4.987099 4.684088 4.564278 2.605443 0.000000 6.064789 5.022120 4.638777 7.128692 7.445410 3.432007 9.053680 9.728432 10.271173 7.749065 2.193298 5.883536 2.787969 4.661445 2.815199 1.102899 2.981282 3.638602 3.891744 4.418695 4.534293 4.730342 9.337209 10.371724 9.259862 10.188190 11.225369 2.530790 3.021936 3.831568 6.067025 6.039798 4.941341 4.849670 3.561138 1.791630 0.000000 7.847363 6.736193 6.368031 6.313245 6.170574 2.760409 8.084666 8.690585 9.136370 6.698892 2.195423 5.051325 3.532590 3.981610 4.125324 1.106260 4.626216 4.802067 5.629825 5.777147 6.148772 6.513880 8.540710 9.451291 8.134199 8.909771 10.140266 2.498949 3.774912 4.348061 5.453746 4.932547 4.067048 4.554453 2.405063 1.793945 1.784742 0.000000 3.996968 2.479444 3.425052 8.119659 9.190236 4.863897 10.293503 11.218876 11.694998 9.127667 3.742532 6.937890 2.766543 5.920016 2.177128 3.550073 1.095244 3.430955 2.175556 3.916184 3.446681 2.725597 10.268459 11.732500 10.998938 11.794832 12.497064 4.321401 2.434585 3.636090 6.663585 7.399641 6.591628 5.640533 5.416142 3.445959 3.024216 4.604566 0.000000 6.110069 6.110836 6.076363 6.217097 7.195097 4.263232 7.742749 8.276012 9.189503 6.949068 3.221147 5.678822 2.751496 4.270229 2.178272 4.286209 3.428735 1.097014 3.904154 2.174047 3.438151 5.404454 7.685978 8.516422 8.031006 9.541221 9.981493 2.625446 3.802588 2.636596 5.879717 6.446975 4.404654 3.571181 5.096526 5.072418 4.108479 4.910067 4.339455 0.000000 4.892430 5.811188 5.287110 8.695967 9.578020 6.577217 10.081365 10.459169 11.501690 9.372330 5.305228 8.175548 4.729524 6.744912 3.456246 5.902447 3.915959 2.177629 3.427144 1.094944 2.171838 4.685969 9.999945 10.580634 10.159085 11.886557 12.281764 4.699175 5.595866 4.861960 8.347105 8.911464 6.795338 6.072638 7.318318 6.698720 5.287773 6.505829 5.011089 2.502243 0.000000 2.551353 4.048311 3.298711 10.391636 11.329961 7.664351 12.073111 12.602604 13.516634 11.198462 6.245576 9.608015 5.470770 8.230107 3.952611 6.352778 3.449953 3.443725 2.181921 2.183168 1.094293 2.727492 11.995976 12.825811 12.292354 13.813473 14.319726 5.976948 5.966449 5.936056 9.610637 10.256821 8.473890 7.657965 8.322008 6.906051 5.456704 7.083642 4.347809 4.346076 2.511694 0.000000 0.8351527 0.0673769 0.0651310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 242 242 242 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11297 LenP2D= 35142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1124.58193954429 -1124.73602081791 -0.154081273620 -1124.88252946670 -0.146508648785 -1123.76852315508 1.114006311622 -1124.91078704310 -1.142263888020 -1125.02930254106 -0.118515497968 -1125.03109066769 -0.001788126627 -1125.03168410772 -0.000593440032 -1125.03174126449 -0.000057156772 -1125.03174993611 -0.000008671615 -1125.03182097099 -0.000071034882 -1125.03182118679 -0.000000215799 -1125.03182118270 0.000000004090 -1125.03182134126 -0.000000158563 -1125.03182136251 -0.000000021249 -1125.03182136308 -0.000000000568 -1125.03182136307 0.000000000011 -1125.03182136312 -0.000000000053 -1125.03182136 18 1.121365501768e+03 -6.079607467523e+03 2.111808982029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75239113e-01 1.12882485e+00 -1.07232335e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 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 0.031634082 0.025155908 -0.014603350 -0.002649011 -0.005262643 0.046548771 -0.000755254 -0.043705404 -0.020385966 -0.001428088 0.022862232 -0.009077070 0.000345839 -0.047867682 0.015531521 -0.001606530 0.002143868 0.008367011 0.006730679 -0.002494493 -0.012158619 -0.019155969 -0.002366106 0.014235880 0.009031280 0.024281171 -0.000779828 -0.022216229 0.032897955 -0.009730611 0.008207631 -0.012786040 0.005668012 0.022867825 -0.021476177 0.005645236 0.007787068 0.005147414 0.006192186 -0.017694492 0.006492563 0.001144804 -0.017186557 -0.010053044 0.005218199 0.005747338 -0.000885699 -0.000574197 0.004492531 -0.007591601 0.004956846 -0.001479372 0.008419373 -0.006234685 0.006252585 0.002167640 -0.000316829 -0.000433048 0.007599682 -0.004913926 0.010692847 0.009714397 -0.005357341 -0.019049374 0.016238353 -0.008303748 -0.000848340 -0.001147505 -0.007102150 -0.007093086 0.000112944 -0.000567051 -0.000618904 -0.005025536 0.005256318 0.006878231 0.000203785 0.001750031 0.000407168 0.006891611 -0.003043233 0.000553525 0.011209671 -0.009864195 -0.002147151 -0.007577860 0.001146678 -0.007679373 0.002619378 -0.002272279 0.001058752 -0.005117464 0.004274816 -0.002287540 -0.008220834 -0.001273145 -0.002450418 0.006715520 -0.012123503 0.004534796 0.002923838 0.004839995 -0.000679367 -0.010617630 -0.002349849 0.000192946 -0.002688083 0.005443438 0.005364926 0.002266922 -0.000910444 -0.004288799 -0.003974128 -0.004263369 -0.001490280 -0.004613666 0.003074232 -0.006527063 0.001807575 -0.000404977 0.001111200 0.005298476 -0.002787577 0.005872997 0.000301317 0.000103966 0.047867682 0.011813993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1125.06813786790 -1125.06828147069 -0.000143602789 -1125.06827925883 0.000002211856 -1125.06833008344 -0.000050824613 -1125.06832852154 0.000001561904 -1125.06833059722 -0.000002075684 -1125.06833058747 0.000000009758 -1125.06833060899 -0.000000021525 -1125.06833060971 -0.000000000720 -1125.06833060975 -0.000000000036 -1125.06833060979 -0.000000000047 -1125.06833061 11 1.119743269953e+03 -6.028590670271e+03 2.087583667253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.303067 -24.301722 -24.295105 -18.807138 -18.759501 -13.991843 -10.149913 -10.030435 -9.955250 -9.948099 -9.943841 -9.935762 -9.932448 -9.931723 -9.930822 -9.930422 -9.928864 -9.927175 -9.918645 -9.918325 -9.907878 -9.893848 -1.184079 -1.110968 -1.102592 -1.006179 -0.929905 -0.837233 -0.809225 -0.799168 -0.742475 -0.719769 -0.703098 -0.670358 -0.641646 -0.631747 -0.610320 -0.570150 -0.565010 -0.559801 -0.551528 -0.534241 -0.511207 -0.510609 -0.496256 -0.492344 -0.479510 -0.459779 -0.451530 -0.441835 -0.437260 -0.429754 -0.414664 -0.409280 -0.403527 -0.400777 -0.391577 -0.386637 -0.385277 -0.376443 -0.364988 -0.362910 -0.358860 -0.356302 -0.354180 -0.352642 -0.342097 -0.340975 -0.339819 -0.333928 -0.326760 -0.324094 -0.317510 -0.313396 -0.306898 -0.296064 -0.280290 -0.268042 -0.257398 -0.252733 -0.241277 -0.232362 -0.181704 -0.077510 -0.058269 -0.049428 0.033891 0.037007 0.038927 0.044837 0.069413 0.074922 0.081008 0.086380 0.089611 0.093553 0.096150 0.101659 0.103936 0.105594 0.110816 0.118815 0.120347 0.122756 0.131912 0.138787 0.144997 0.153470 0.156749 0.163816 0.172273 0.178323 0.180085 0.187271 0.192660 0.197193 0.203168 0.206365 0.207997 0.214729 0.217297 0.220626 0.232884 0.237111 0.241145 0.251884 0.254304 0.263025 0.266849 0.268195 0.272404 0.279053 0.280358 0.286929 0.290237 0.293815 0.296971 0.307473 0.318211 0.324978 0.330505 0.336253 0.344364 0.348995 0.355378 0.358283 0.363645 0.372534 0.378200 0.382427 0.392003 0.393455 0.399849 0.400898 0.405328 0.419179 0.424049 0.427472 0.431369 0.437895 0.440576 0.449268 0.463912 0.480567 0.485431 0.492324 0.502792 0.503250 0.521796 0.557875 0.565650 0.572588 0.578663 0.607629 0.617027 0.639835 0.660317 0.683645 0.700095 0.720944 0.731695 0.737474 0.754628 0.761770 0.774264 0.779241 0.804496 0.816251 0.824758 0.843975 0.858723 0.869017 0.880790 0.890831 0.905747 0.910656 0.920453 0.926580 0.935630 0.950765 0.965959 0.970881 0.982145 1.002000 1.011329 1.023079 1.028991 1.043450 1.062505 1.072791 1.081726 1.091395 1.100472 1.107778 1.109153 1.113278 1.131256 1.133534 1.146401 1.154299 1.164575 1.179667 1.197015 1.211082 1.232503 1.254510 1.272285 1.310345 1.334716 1.369889 1.414360 1.471982 1.504641 1.684613 1.742512 1.805403 1.849789 2.174573 22.247166 22.340923 22.404086 22.484788 22.517243 22.528144 22.544523 22.561358 22.595334 22.607826 22.621049 22.629075 22.647330 22.678653 22.698814 22.765788 31.511045 41.508778 41.549655 52.913637 52.933222 53.060714 37.166729 37.166786 37.167214 29.115823 29.117216 22.048878 15.964949 15.957634 15.958280 15.953373 15.960685 15.955372 15.954645 15.958102 15.956142 15.953486 15.955496 15.954627 15.957897 15.957388 15.955804 15.956164 3.299199 3.872138 3.883307 2.477114 2.798793 1.720948 1.540736 1.500773 1.622622 1.651880 1.592670 1.669289 2.097805 1.647451 1.670109 1.880724 1.685679 1.521091 1.336502 1.475957 2.613652 2.670347 1.625662 1.480132 1.123214 1.405662 1.163575 1.311867 1.294616 1.410613 1.279446 1.417161 1.692744 1.498964 1.475557 2.948745 3.068884 1.565663 1.378892 2.283964 2.169469 2.367101 1.461404 2.389474 1.765252 1.413187 3.380848 1.122579 1.479313 1.735568 1.522101 1.311352 1.561425 1.627012 1.406021 1.481254 2.319326 1.282812 1.261662 2.405006 1.662631 1.678587 1.446979 2.253382 3.060379 2.069373 2.326681 3.854238 1.274135 1.396931 1.182724 1.335490 1.291359 1.149548 1.224348 1.183725 1.514678 1.493523 1.810302 1.406855 1.199147 1.171353 1.397060 1.414006 1.443625 1.285495 1.168556 1.444349 1.230108 1.481065 1.738635 1.362138 1.427648 1.338411 1.507443 2.138769 1.438464 1.040557 1.349777 1.400600 1.421871 1.547225 1.397636 1.332911 1.485637 1.396219 1.594084 1.393320 1.384945 1.354022 0.881743 1.379253 1.540563 1.581418 1.634216 1.492201 1.568969 1.720888 2.030656 1.687022 2.043870 1.660043 1.849363 1.700116 1.931246 2.019189 1.835901 2.115894 2.287838 2.355267 2.145041 1.895531 2.558420 2.334815 2.054905 1.832900 1.769841 2.159102 1.933045 2.105985 2.215491 2.029345 1.970819 1.935626 2.163302 2.811466 2.182425 2.176393 2.023280 2.318621 1.936039 3.090135 2.323717 2.097408 2.382489 2.332743 2.286971 2.643856 2.465827 2.462910 2.511489 2.841530 2.653068 3.149349 2.807614 2.816735 2.783367 2.701056 2.760781 3.199860 2.839622 2.890322 2.961937 3.003307 2.965878 2.910881 3.005705 3.202918 2.892954 2.883340 3.082270 3.060543 2.840213 3.092226 2.938689 2.910700 2.992250 2.800932 3.207526 3.064687 2.714243 2.765911 2.765643 2.896689 3.198414 2.775529 2.516201 2.758636 2.650311 3.145432 2.786100 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0.84175 -0.04798 0.19181 0.19390 1.17438 0.81405 0.75292 0.57020 0.94561 0.83822 0.82845 0.13462 0.13175 0.16081 1.17490 0.81368 0.81430 0.37596 0.86822 0.71890 0.69119 0.10829 0.09537 0.09350 0.51242 0.21689 0.51294 0.23962 0.50962 0.23020 0.50950 0.22818 0.51292 0.23826 0.51695 0.27171 0.51189 0.25578 0.51306 0.26959 0.51414 0.24167 0.50983 0.26711 0.51271 0.25135 0.51665 0.26962 0.50454 0.22738 0.50798 0.27081 0.51008 0.24593 0.51035 0.27195 0.51214 0.21711 0.51520 0.24375 0.51501 0.24921 0.51197 0.22420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O 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 -0.167118 -0.167702 -0.168482 -0.267130 -0.260741 -0.340289 -0.331227 -0.468092 -0.467944 0.286916 -0.045530 -0.309980 -0.580288 -0.379746 0.536293 -0.743691 -0.542012 -0.390465 0.295699 -0.212925 -0.351004 0.245686 0.270691 0.247444 0.260183 0.262318 0.248820 0.211335 0.232332 0.217356 0.244189 0.223061 0.235933 0.213724 0.268080 0.221208 0.243990 0.217698 0.270759 0.241047 0.235775 0.263829 0.00000 -1.63268535e+00 8.95619895e-01 -3.50030321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1499 2.2764 -0.8897 4.8161 -154.8645 -123.6621 -129.1284 -4.6379 -5.8103 -5.8704 -18.9795 12.2229 6.7566 -4.6379 -5.8103 -5.8704 -308.1359 -12.3410 29.5282 -6.9632 112.5980 19.2505 14.0147 4.3984 0.9223 -11.4584 -17785.9048 -1128.9329 -687.8546 -151.5145 83.0641 221.3764 93.2037 385.2635 97.9768 -2951.4336 -2992.2181 -284.8396 -79.0771 89.6999 121.5863 0 -1125.0683306 5.637E-9 1.636E-5 -14.1107897,9.0874425,5.0233472,-3.4481385,-4.3198273,-4.3645312 C01 [X(C16H20F3N1O2)] -1.6326854 0.8956199 -0.3500303 @ -0.000014610 -0.000006846 0.000007211 -0.000004138 -0.000000479 0.000002113 0.000008913 -0.000029397 -0.000028702 0.000013295 -0.000031961 -0.000014997 0.000014693 -0.000006969 0.000001764 -0.000031899 -0.000023825 0.000006924 -0.000007165 0.000073499 0.000009569 0.000014664 -0.000028124 -0.000018566 -0.000031860 -0.000028585 0.000009018 0.000010681 -0.000034153 0.000024564 0.000040531 0.000015673 0.000007995 -0.000045459 0.000039411 -0.000007437 -0.000007548 -0.000010010 -0.000022167 -0.000009028 0.000024826 0.000008077 0.000011733 -0.000009610 0.000003222 -0.000002776 0.000015089 -0.000002994 -0.000014044 -0.000012774 -0.000000278 -0.000003626 0.000009974 -0.000013585 0.000031488 0.000046528 -0.000011286 -0.000016267 0.000001079 0.000001490 -0.000005785 -0.000011309 0.000011529 0.000004289 0.000039688 0.000014148 0.000007635 -0.000012008 0.000000656 -0.000005181 0.000005833 0.000014376 0.000010153 0.000010944 0.000001266 0.000005471 -0.000005412 0.000003119 -0.000001515 -0.000003220 0.000003164 -0.000004490 -0.000002446 0.000001354 -0.000003953 -0.000012396 -0.000001212 0.000005120 -0.000003698 0.000014933 0.000007972 -0.000012519 0.000006338 -0.000011010 -0.000005241 -0.000016203 0.000003603 -0.000018747 0.000001662 -0.000013132 0.000000446 -0.000011077 0.000011104 0.000006595 -0.000014017 0.000004840 0.000000565 0.000000300 0.000015375 -0.000006840 -0.000010117 0.000004525 0.000003431 -0.000005416 0.000001674 0.000007399 -0.000000569 0.000002091 0.000002194 0.000008763 -0.000001043 0.000009331 0.000007477 0.000004678 0.000004064 0.000007592 295.1719095999998 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052717 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1719095999998 0 1 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21051.inp" -scrdir="/scratch/" chk=000052717-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052717 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 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 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| 0.000139 0.000046 0.134585 0.026297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.704020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.1953880767 260 608 260 83 83 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1719095999998 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272254 0.000000 2.262880 2.264511 0.000000 11.531390 10.544149 11.110881 0.000000 12.626893 11.660743 11.855417 2.341259 0.000000 8.516332 7.339008 7.670890 3.773118 4.374063 0.000000 13.493583 12.703091 13.098373 2.374714 2.446619 5.856097 0.000000 14.233543 13.608425 13.791252 3.727054 3.040566 6.776661 1.550060 0.000000 14.959316 14.131241 14.467521 3.723960 3.038586 7.087303 1.549763 1.518980 0.000000 12.497572 11.578918 11.944569 1.402779 1.256725 4.502635 1.485151 2.594351 2.593686 0.000000 7.171281 6.161966 6.293457 4.985077 5.585686 1.483123 6.965018 7.748101 8.258447 5.703722 0.000000 10.552418 9.395610 9.969486 1.490529 2.764480 2.454905 3.756490 4.980189 4.980092 2.456294 3.814801 0.000000 6.192277 5.172828 5.733000 5.434201 6.568399 2.489340 7.544056 8.460698 8.962035 6.418406 1.564681 4.363762 0.000000 9.349039 8.376536 8.733371 2.485404 3.352667 1.475775 4.483126 5.414118 5.804861 3.232112 2.519418 1.537902 3.232546 0.000000 4.842978 4.220277 4.555515 6.733864 7.803788 3.849419 8.697840 9.482525 10.140972 7.657954 2.575488 5.780140 1.518254 4.515939 0.000000 6.980902 5.786906 5.664565 6.214738 6.481357 2.465054 8.173806 8.908096 9.351623 6.818040 1.540480 4.911489 2.565173 3.796515 3.162557 0.000000 3.674961 2.819611 3.318585 7.976137 9.031143 4.851932 10.027104 10.852114 11.457993 8.935268 3.566283 6.913932 2.556177 5.737793 1.415470 3.616022 0.000000 5.044812 5.043349 5.011275 6.957092 7.956618 4.529463 8.650428 9.256177 10.101510 7.763938 3.273265 6.242372 2.552814 4.852726 1.420580 4.041974 2.434032 0.000000 2.432547 2.434017 2.438972 9.189395 10.202811 6.139017 11.136349 11.865837 12.579335 10.105728 4.768059 8.203731 3.855145 6.948488 2.457443 4.730130 1.413869 2.807220 0.000000 4.231843 4.842227 4.482150 8.321205 9.265838 5.889168 9.915611 10.426990 11.358012 9.087303 4.555809 7.647281 3.856520 6.239267 2.467188 5.065585 2.821042 1.411986 2.433419 0.000000 2.848372 3.702032 3.239257 9.353411 10.319044 6.589622 11.097884 11.684618 12.545234 10.185121 5.185110 8.535427 4.376507 7.173923 2.858398 5.365288 2.459263 2.448124 1.414448 1.410764 0.000000 1.417514 1.415980 1.428494 10.496407 11.495872 7.293226 12.519743 13.289809 13.951797 11.439658 5.956220 9.426583 5.076795 8.238754 3.827072 5.640620 2.521960 4.307455 1.500727 3.806225 2.516798 0.000000 13.378286 12.622289 13.159437 2.464521 3.354010 6.122048 1.091391 2.279883 2.279042 2.185390 7.180088 3.954448 7.537207 4.707045 8.662395 8.494837 9.990400 8.596163 11.083540 9.846123 11.030432 12.471848 0.000000 14.555089 14.064721 14.248994 4.423939 4.072852 7.507862 2.262909 1.093129 2.261834 3.490010 8.375040 5.755611 8.973543 6.090107 9.897171 9.613928 11.293689 9.544957 12.236325 10.644465 11.952407 13.692122 2.559157 0.000000 13.982400 13.388614 13.406736 3.988171 2.752998 6.506108 2.255766 1.093234 2.243401 2.736328 7.406375 5.009029 8.280523 5.237449 9.253011 8.461923 10.610568 8.999140 11.592449 10.139118 11.390185 13.007398 3.148245 1.850533 0.000000 15.190306 14.260840 14.543924 3.982939 2.749376 7.034940 2.255213 2.243850 1.093139 2.735046 8.272864 5.008482 9.115482 5.892403 10.349276 9.223539 11.621709 10.402023 12.782542 11.684957 12.822651 14.113279 3.146858 3.154161 2.527222 0.000000 15.742808 14.914543 15.345783 4.418907 4.070143 7.979927 2.261987 2.261626 1.093070 3.488733 9.165928 5.754947 9.765057 6.673239 10.949816 10.304447 12.267986 10.904175 13.392207 12.155540 13.352159 14.768288 2.557086 2.581047 3.153713 1.850515 0.000000 7.281295 6.603069 6.451436 5.098948 5.512438 2.154130 6.810575 7.399937 8.098662 5.649882 1.118783 4.163950 2.180439 2.670121 2.722322 2.168331 3.877340 2.907042 4.856610 4.126958 4.970856 6.161643 7.063331 7.952738 6.976931 8.166427 9.035510 0.000000 6.238901 4.854423 5.736115 5.762453 6.978309 2.760646 8.015902 9.059584 9.402460 6.834770 2.171594 4.557817 1.105077 3.719002 2.176797 2.732220 2.673550 3.459582 4.079707 4.635737 4.893212 5.061290 7.987281 9.630309 8.929349 9.500364 10.172909 3.078458 0.000000 6.804993 5.925204 6.623932 4.749035 6.174130 2.624203 6.826465 7.794650 8.303042 5.830561 2.178449 3.884233 1.106926 2.853198 2.157807 3.497344 3.341569 2.772264 4.533116 4.134759 4.863064 5.826453 6.701940 8.234303 7.728382 8.563662 9.038784 2.567579 1.776937 0.000000 10.339765 9.062978 9.878755 2.069842 3.758631 2.760789 4.415851 5.781460 5.653527 3.292647 4.045845 1.100042 4.250169 2.189148 5.717120 5.126261 6.747524 6.331871 8.081829 7.739105 8.527227 9.235370 4.392128 6.489634 5.944940 5.736113 6.294595 4.595206 4.229397 3.707577 0.000000 11.136049 9.868903 10.354345 2.124313 2.427875 2.706099 4.001051 5.133162 4.954593 2.571564 4.171526 1.105467 4.973699 2.190349 6.412227 4.985679 7.463165 6.955571 8.777788 8.351184 9.181222 9.935094 4.423519 6.045333 5.047279 4.740807 5.786224 4.571534 5.074867 4.690634 1.811492 0.000000 9.823461 9.015676 9.126158 2.686281 2.856844 2.175334 4.156682 4.804473 5.387237 2.949706 2.964022 2.176202 3.936096 1.114858 5.019834 4.128699 6.294151 5.116701 7.396067 6.425517 7.464353 8.732332 4.563155 5.489158 4.452666 5.450269 6.341805 2.725407 4.581506 3.630427 3.095992 2.565454 0.000000 8.846220 8.022222 8.486079 2.738221 4.097215 2.112189 4.691236 5.636587 6.149100 3.689340 2.671807 2.163583 2.878181 1.105214 4.036050 4.158922 5.342313 4.230816 6.489850 5.612592 6.615827 7.843740 4.687053 6.143502 5.579726 6.416996 6.928125 2.711745 3.498571 2.180909 2.474473 3.090737 1.786890 0.000000 9.117049 7.851787 8.050765 4.094281 4.195430 1.028179 6.034337 6.886800 7.102440 4.590923 2.094161 2.735654 3.343371 2.088269 4.620772 2.480455 5.495832 5.326609 6.765486 6.630056 7.267802 7.830253 6.452831 7.718017 6.519017 6.892987 8.042893 2.690643 3.486775 3.626281 3.177685 2.555238 2.479722 2.984373 0.000000 7.163305 5.652426 5.829396 6.412909 6.796220 2.690869 8.513897 9.384482 9.668896 7.113721 2.184120 4.996525 2.848139 4.154720 3.622540 1.106281 3.834713 4.744425 5.051849 5.774673 5.913630 5.776642 8.803564 10.140285 9.006927 9.493960 10.584203 3.093663 2.563369 3.779514 5.026296 4.987099 4.684087 4.564277 2.605442 0.000000 6.064789 5.022120 4.638777 7.128693 7.445410 3.432007 9.053681 9.728432 10.271174 7.749065 2.193298 5.883536 2.787969 4.661445 2.815199 1.102899 2.981282 3.638603 3.891744 4.418696 4.534293 4.730342 9.337209 10.371725 9.259862 10.188190 11.225370 2.530790 3.021936 3.831568 6.067024 6.039798 4.941341 4.849670 3.561138 1.791630 0.000000 7.847363 6.736193 6.368030 6.313246 6.170575 2.760410 8.084667 8.690585 9.136371 6.698893 2.195424 5.051325 3.532590 3.981610 4.125325 1.106261 4.626216 4.802068 5.629825 5.777147 6.148772 6.513880 8.540711 9.451292 8.134200 8.909772 10.140267 2.498949 3.774912 4.348062 5.453746 4.932548 4.067048 4.554454 2.405064 1.793945 1.784742 0.000000 3.996967 2.479444 3.425052 8.119659 9.190236 4.863897 10.293503 11.218876 11.694998 9.127667 3.742532 6.937890 2.766543 5.920016 2.177128 3.550073 1.095244 3.430955 2.175556 3.916184 3.446681 2.725596 10.268458 11.732500 10.998939 11.794832 12.497064 4.321401 2.434584 3.636090 6.663584 7.399641 6.591628 5.640532 5.416143 3.445959 3.024216 4.604567 0.000000 6.110069 6.110836 6.076362 6.217097 7.195097 4.263232 7.742749 8.276012 9.189503 6.949068 3.221147 5.678822 2.751497 4.270229 2.178272 4.286209 3.428735 1.097013 3.904154 2.174048 3.438151 5.404455 7.685978 8.516423 8.031007 9.541221 9.981493 2.625446 3.802589 2.636596 5.879716 6.446975 4.404654 3.571181 5.096527 5.072418 4.108480 4.910067 4.339455 0.000000 4.892430 5.811189 5.287109 8.695967 9.578019 6.577217 10.081365 10.459169 11.501691 9.372330 5.305228 8.175548 4.729524 6.744911 3.456246 5.902447 3.915959 2.177628 3.427143 1.094944 2.171838 4.685970 9.999944 10.580634 10.159085 11.886558 12.281764 4.699174 5.595867 4.861959 8.347104 8.911464 6.795338 6.072638 7.318318 6.698720 5.287773 6.505829 5.011088 2.502242 0.000000 2.551353 4.048312 3.298711 10.391636 11.329961 7.664351 12.073111 12.602604 13.516635 11.198462 6.245576 9.608014 5.470770 8.230107 3.952611 6.352778 3.449953 3.443725 2.181921 2.183168 1.094292 2.727492 11.995975 12.825811 12.292354 13.813473 14.319725 5.976948 5.966450 5.936056 9.610637 10.256821 8.473890 7.657965 8.322008 6.906051 5.456704 7.083642 4.347809 4.346076 2.511693 0.000000 C16H20F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1719095999998 AuxInfo=1/0/N:16,20,18,21,8,9,14,12,13,17,11,15,7,19,10,22,1,2,3,6,5,4/E:(5,6)(17,18,19)/CRV:2.3,3.3,4.3,10.3,12.3,14.3,15.3,21.1/rA:42FFFOO1NCCCC3CCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s4s5s7;s6;s4;s11;s6s12;s13;s11;s15;s15;s17;s18;s19s20;s1s2s3s19;s7;s8;s8;s9;s9;s11;s13;s13;s12;s12;s14;s14;s6;s16;s16;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8351527 0.0673769 0.0651310 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= 14878 NPrTT= 75988 LenC2= 11297 LenP2D= 35142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 8.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 236 236 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1124.63816661286 -1124.77752858460 -0.139361971736 -1124.89762699781 -0.120098413216 -1123.88088779791 1.016739199903 -1124.96601475989 -1.085126961984 -1125.05890340822 -0.092888648330 -1125.06728130036 -0.008377892140 -1125.06821589546 -0.000934595097 -1125.06826990787 -0.000054012405 -1125.06828368765 -0.000013779780 -1125.06828065532 0.000003032324 -1125.06828068753 -0.000000032204 -1125.06828089449 -0.000000206961 -1125.06828105278 -0.000000158292 -1125.06828108343 -0.000000030647 -1125.06828108413 -0.000000000704 -1125.06828108424 -0.000000000105 -1125.06828108419 0.000000000043 -1125.06828108 18 1.119743588859e+03 -6.028591052439e+03 2.087583794420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754581. IVT= 225506 IEndB= 225506 NGot= 4160749568 MDV= 3584884648 LenX= 3584884648 LenY= 3584816607 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541602. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.34D+02 8.94D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 9.33D+01 2.98D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 2.90D-01 5.67D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 2.01D-04 2.14D-03. 79 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.63D-08 1.26D-05. 9 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.80D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 8.85D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 595 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.338 3.608 174.841 1.019 9.708 133.013 378.587 6.194 323.784 5.375 24.076 245.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2429.400S 2017-05-18T09:10:57.000+02:00 -24.30306 -24.30173 -24.29511 -18.80714 -18.75951 -13.99184 -10.14991 -10.03043 -9.95525 -9.94809 -9.94383 -9.93575 -9.93245 -9.93172 -9.93082 -9.93042 -9.92887 -9.92717 -9.91864 -9.91832 -9.90787 -9.89385 -1.18408 -1.11097 -1.10259 -1.00618 -0.92991 -0.83723 -0.80922 -0.79917 -0.74247 -0.71977 -0.70310 -0.67036 -0.64164 -0.63175 -0.61032 -0.57015 -0.56501 -0.55980 -0.55153 -0.53424 -0.51121 -0.51061 -0.49625 -0.49234 -0.47951 -0.45978 -0.45153 -0.44183 -0.43726 -0.42975 -0.41466 -0.40928 -0.40353 -0.40077 -0.39158 -0.38664 -0.38528 -0.37644 -0.36499 -0.36291 -0.35886 -0.35630 -0.35418 -0.35264 -0.34210 -0.34097 -0.33982 -0.33393 -0.32676 -0.32409 -0.31751 -0.31339 -0.30690 -0.29606 -0.28029 -0.26804 -0.25740 -0.25273 -0.24128 -0.23237 -0.18170 -0.07751 -0.05826 -0.04943 0.03389 0.03701 0.03893 0.04484 0.06942 0.07492 0.08103 0.08639 0.08961 0.09355 0.09615 0.10166 0.10393 0.10559 0.11082 0.11882 0.12035 0.12276 0.13191 0.13880 0.14500 0.15347 0.15675 0.16382 0.17228 0.17833 0.18008 0.18728 0.19266 0.19720 0.20317 0.20637 0.20800 0.21474 0.21729 0.22064 0.23289 0.23712 0.24114 0.25191 0.25429 0.26302 0.26685 0.26819 0.27241 0.27906 0.28037 0.28694 0.29025 0.29381 0.29699 0.30744 0.31822 0.32496 0.33052 0.33628 0.34438 0.34900 0.35539 0.35828 0.36367 0.37254 0.37820 0.38244 0.39202 0.39347 0.39987 0.40090 0.40534 0.41918 0.42408 0.42748 0.43138 0.43790 0.44058 0.44928 0.46394 0.48057 0.48545 0.49236 0.50284 0.50326 0.52181 0.55789 0.56566 0.57260 0.57869 0.60765 0.61704 0.63983 0.66032 0.68363 0.70012 0.72095 0.73171 0.73750 0.75465 0.76176 0.77428 0.77923 0.80453 0.81625 0.82477 0.84398 0.85873 0.86901 0.88080 0.89084 0.90574 0.91066 0.92046 0.92658 0.93564 0.95077 0.96596 0.97088 0.98215 1.00200 1.01133 1.02308 1.02900 1.04345 1.06249 1.07279 1.08174 1.09141 1.10048 1.10777 1.10915 1.11328 1.13127 1.13355 1.14640 1.15429 1.16457 1.17967 1.19701 1.21109 1.23253 1.25451 1.27229 1.31035 1.33473 1.36990 1.41434 1.47198 1.50465 1.68461 1.74252 1.80542 1.84983 2.17459 22.24717 22.34093 22.40409 22.48480 22.51725 22.52815 22.54453 22.56136 22.59534 22.60784 22.62105 22.62908 22.64734 22.67866 22.69882 22.76579 31.51105 41.50878 41.54965 52.91363 52.93322 53.06071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O 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 -0.167112 -0.167718 -0.168488 -0.267165 -0.260790 -0.340379 -0.331302 -0.468072 -0.467872 0.287044 -0.045411 -0.309985 -0.580479 -0.379535 0.536568 -0.743581 -0.541915 -0.390791 0.295808 -0.212935 -0.351062 0.245666 0.270702 0.247449 0.260148 0.262294 0.248792 0.211290 0.232379 0.217331 0.244205 0.223023 0.235918 0.213678 0.268059 0.221171 0.243946 0.217665 0.270744 0.241107 0.235773 0.263832 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F O O N C C C C C C C C C C C C C C C C -0.167112 -0.167718 -0.168488 -0.267165 -0.260790 -0.072320 -0.060600 0.039525 0.043214 0.287044 0.165879 0.157243 -0.130769 0.070061 0.536568 -0.060800 -0.271171 -0.149684 0.295808 0.022839 -0.087230 0.245666 0.00000 1.64474014e+00 9.38755054e-01 6.13305074e-02 2.63338346e+02 3.60804984e+00 1.74840536e+02 1.01875754e+00 9.70785113e+00 1.33012649e+02 -14.7629 -1.5708 -0.0009 0.0006 0.0011 1.8460 12.2267 15.6594 22.4547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8830 15.4785 21.2276 24.4073 35.0787 41.2191 53.8116 79.1787 88.1129 119.1392 127.3665 139.8938 173.4461 190.4597 213.5181 236.2795 241.9848 248.9716 295.9482 304.9841 313.2009 332.7578 339.2465 380.7882 383.9216 409.3323 427.5681 449.3744 484.6272 514.5030 522.2382 578.6345 608.5808 624.1184 627.7101 637.3751 700.1731 700.9854 711.0972 760.9021 798.4410 802.0569 803.8925 824.3622 840.9577 858.1045 873.3900 889.1562 891.1970 920.4381 930.8744 938.8425 971.1309 982.7821 989.2572 990.4116 1014.9352 1034.6614 1045.7541 1054.2259 1066.0162 1079.0672 1083.3244 1086.2897 1090.7461 1098.6965 1109.7999 1126.6810 1139.7096 1178.1952 1179.9405 1186.8298 1197.7244 1199.5270 1210.4428 1226.9026 1270.1078 1286.6746 1295.7112 1308.3560 1312.8519 1333.8598 1341.3149 1374.2197 1387.6402 1388.8055 1393.8846 1430.2032 1439.4855 1448.9611 1454.8547 1460.3029 1465.2430 1475.9633 1479.1699 1481.4104 1490.3354 1597.3475 1618.8607 1632.8333 2863.8576 2912.0453 2978.7332 2995.4719 3022.2617 3038.5015 3059.2014 3069.8785 3093.8376 3105.1289 3112.0867 3122.7070 3125.3527 3149.9801 3151.6161 3171.8974 3175.9519 3210.0287 3228.8213 3451.8047 6.0194 5.7513 9.4922 4.4142 4.0553 5.0267 4.6819 3.3624 4.0867 2.4445 6.5612 4.7196 2.5429 3.5264 1.4632 2.5640 3.9918 3.4138 5.1940 5.8673 4.4054 6.3018 3.9629 3.9727 2.6376 3.3283 4.7899 3.5334 3.9704 3.7632 7.3909 4.6480 11.7730 3.1068 1.7161 4.7709 5.1191 3.8111 2.7739 1.5699 1.2581 1.5375 2.5280 1.6517 2.0544 3.2736 4.4280 1.7030 1.6341 1.5836 1.4105 1.9083 4.7786 8.7311 5.7373 1.3939 6.1621 2.3197 1.3428 3.4259 2.5957 2.2378 1.2277 1.5993 1.6986 1.1701 1.6672 2.7578 3.2482 1.3878 1.8701 1.1125 1.7867 2.1302 1.4672 1.3384 1.2951 1.1324 3.5706 1.2612 1.3146 1.3246 1.3214 1.6270 1.3029 7.6323 1.5189 1.0867 2.9802 1.1159 1.3611 1.1818 1.1574 1.1017 1.4716 1.4109 1.0845 6.0798 6.2995 9.0550 1.0822 1.0698 1.0367 1.0606 1.0654 1.0856 1.1014 1.0995 1.0983 1.0504 1.0616 1.1049 1.0886 1.0916 1.0919 1.0983 1.0924 1.1182 1.1156 1.0748 0.0005 0.0008 0.0025 0.0015 0.0029 0.0050 0.0080 0.0124 0.0187 0.0204 0.0627 0.0544 0.0451 0.0754 0.0393 0.0843 0.1377 0.1247 0.2680 0.3215 0.2546 0.4111 0.2687 0.3394 0.2291 0.3286 0.5159 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