Gaussian 09 GINC-KIMIK2034 CBGUSER 000266877 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3081.inp" -scrdir="/scratch/" chk=000266877.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266877 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 39 23 4 5 8 6 24 25 7 10 7 13 14 9 26 11 12 12 27 15 28 29 30 16 31 17 32 18 19 17 33 34 20 23 21 35 22 36 22 37 38 1.383 0.995 1.2133 1.5122 1.43 1.3829 1.5119 1.1063 1.1064 1.4684 1.387 1.4307 1.3838 1.3868 1.4125 1.0856 1.5081 1.3987 1.4047 1.0877 1.5037 1.1195 1.1112 1.0934 1.4081 1.0863 1.407 1.0869 1.4106 1.4071 1.3944 1.0887 1.0885 1.4093 1.4744 1.3936 1.0893 1.3917 1.0949 1.4013 1.0909 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 4 4 5 3 3 3 6 6 24 3 3 7 4 4 7 5 5 6 3 3 9 8 8 11 5 5 12 9 9 9 15 15 28 9 9 10 6 6 16 7 7 17 11 11 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 5 8 8 6 24 25 24 25 25 7 10 10 7 13 13 6 14 14 9 26 26 11 12 12 12 27 27 15 28 29 28 29 29 10 30 30 16 31 31 17 32 32 18 19 19 17 33 33 16 34 34 20 23 23 21 35 35 22 36 36 22 37 37 21 38 38 2 18 18 111.9641 110.2178 128.84 120.9422 102.9778 111.8328 111.7811 111.8162 111.7946 106.7498 108.3133 120.3314 131.3553 110.2156 129.0441 120.7403 108.2754 131.2075 120.5171 118.41 121.1415 120.4479 119.5285 120.6619 119.8077 118.7072 121.0191 120.2737 111.105 110.1924 109.9218 110.4232 110.8325 104.1565 120.9471 119.6328 119.4199 118.3756 121.3332 120.2912 118.4624 121.0484 120.4892 122.3457 118.8703 118.7837 120.9916 119.1718 119.8366 120.9129 119.243 119.8441 119.9481 121.4224 118.6288 120.8165 119.4834 119.6995 120.5565 119.1344 120.309 120.2875 119.9217 119.7908 119.6041 120.2355 120.1602 117.8587 111.2088 130.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 39 39 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 24 24 25 25 3 3 10 10 3 3 7 7 4 4 13 13 4 4 7 7 5 5 6 6 3 3 26 26 8 8 8 12 12 12 8 8 11 11 5 5 27 27 9 9 28 28 29 29 6 6 31 31 7 7 32 32 11 11 19 19 11 11 18 18 13 13 33 33 15 15 23 23 15 15 20 20 15 15 35 35 18 18 36 36 19 19 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 2 18 6 24 25 6 24 25 7 10 7 10 9 26 9 26 7 13 7 13 7 13 6 14 6 14 12 27 12 27 5 14 5 14 16 31 16 31 17 32 17 32 11 12 11 12 15 28 29 15 28 29 10 30 10 30 9 30 9 30 18 19 18 19 18 19 17 33 17 33 16 34 16 34 20 23 20 23 21 35 21 35 14 34 14 34 22 36 22 36 1 2 1 2 22 37 22 37 21 38 21 38 20 38 20 38 -0.5627 -179.7115 -0.0616 -120.2716 120.097 179.9102 59.7001 -59.9313 0.0621 -179.9126 -179.9122 0.1131 179.9779 0.2469 -0.0531 -179.784 0.039 -179.9636 120.2604 -59.7421 -120.1103 59.8872 -0.0359 179.9604 179.935 -0.0686 -0.0449 179.9594 179.9871 -0.0086 -0.0038 179.9993 179.9985 0.0016 -179.9988 0.0014 -0.0016 179.9987 -179.9966 -0.0004 -0.0006 179.9956 179.4303 -0.072 -0.8368 179.6609 76.6249 -160.6583 -46.4242 -103.8685 18.8483 133.0825 0.141 -179.7355 -179.3599 0.7636 -0.0801 179.7966 179.9157 -0.2076 87.941 -91.8688 -34.6425 145.5477 -149.5351 30.6551 0.0006 -179.998 -179.9996 0.0018 -0.0003 179.9975 -179.9966 0.0013 -179.087 1.2266 0.7229 -178.9635 179.4238 -0.2835 -0.3928 179.8998 0.0004 -179.9975 179.999 0.0011 -0.6533 179.2428 179.0418 -1.0621 -164.093 16.903 16.2166 -162.7874 -0.0193 -179.943 179.6874 -0.2363 0.2353 -179.9033 -179.6595 0.2018 0.1015 -179.7599 -179.9748 0.1638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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= 14535 NPrTT= 75222 LenC2= 12373 LenP2D= 39491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.21D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00239 0.00797 0.00893 0.01322 0.01455 0.01472 0.01510 0.01595 0.01714 0.01798 0.01825 0.01924 0.02005 0.02040 0.02047 0.02049 0.02075 0.02082 0.02086 0.02098 0.02126 0.02132 0.02139 0.02147 0.02154 0.02168 0.02173 0.02188 0.02259 0.02516 0.04892 0.05384 0.06314 0.06810 0.07106 0.08524 0.09309 0.10129 0.13605 0.15207 0.15982 0.15994 0.15999 0.16000 0.16000 0.16001 0.16005 0.16008 0.16015 0.16027 0.16189 0.20207 0.21999 0.22012 0.22461 0.22586 0.22612 0.23504 0.23933 0.24345 0.24533 0.24626 0.24728 0.25008 0.25224 0.27085 0.27976 0.30143 0.30427 0.31707 0.31734 0.32442 0.32632 0.33000 0.33012 0.34262 0.34547 0.34720 0.34898 0.34964 0.34981 0.34987 0.35081 0.35145 0.35198 0.35262 0.35316 0.36120 0.36280 0.38669 0.39332 0.41338 0.41606 0.41754 0.43193 0.43447 0.43749 0.44777 0.45290 0.45531 0.45951 0.46678 0.46836 0.47030 0.47765 0.48186 0.48414 0.51981 0.63590 0.92033 RFO step: Lambda=-9.44700960D-08. 1 2 0.00133718 0.00000059 0.00000032 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.66392 1.87987 2.37382 2.88259 2.69927 2.65251 2.88269 2.09383 2.09389 2.78813 2.66749 2.70116 2.65616 2.66982 2.68733 2.07295 2.89961 2.68399 2.67012 2.07093 2.88440 2.08226 2.09371 2.06943 2.68031 2.07191 2.67301 2.07109 2.70844 2.67994 2.67862 2.07094 2.07109 2.68835 2.81607 2.66777 2.07231 2.65995 2.06534 2.67068 2.07073 2.06924 1.88497 1.91860 2.25911 2.10547 1.79666 1.95514 1.95207 1.95173 1.95159 1.85910 1.89620 2.09439 2.29258 1.91887 2.26118 2.10314 1.89444 2.28635 2.10239 2.09020 2.10320 2.08976 2.10741 2.08055 2.09471 2.07787 2.11050 2.09479 1.98771 1.89314 1.89717 1.92413 1.88041 1.87816 2.11786 2.07233 2.09285 2.07719 2.10943 2.09657 2.07436 2.10991 2.09892 2.16106 2.06860 2.05295 2.10347 2.09135 2.08836 2.10582 2.09066 2.08671 2.09630 2.12127 2.06492 2.13051 2.06726 2.08541 2.11255 2.06752 2.10309 2.09132 2.09259 2.09927 2.08255 2.09686 2.10375 2.09510 1.95921 2.22869 -0.00226 -3.12482 -0.00165 -2.10117 2.09617 -3.14136 1.04230 -1.04354 0.00155 -3.13557 3.14146 0.00434 3.13929 0.00558 -0.00025 -3.13395 0.00116 -3.14125 2.10303 -1.03938 -2.09699 1.04379 -0.00078 3.14099 3.13565 -0.00576 -0.00136 3.13279 -3.13731 -0.00316 -0.00030 3.14114 -3.14116 0.00028 -3.14085 0.00032 -0.00015 3.14102 3.14122 -0.00025 -0.00017 3.14155 3.10022 -0.00666 -0.04920 3.12710 0.88966 3.03913 -1.20672 -2.28692 -0.13745 1.89989 0.00976 -3.11391 -3.09738 0.06213 -0.00572 3.11775 -3.13993 -0.01647 1.29486 -1.80949 -0.83763 2.34120 -2.88254 0.29630 -0.00008 3.14156 -3.14125 0.00039 -0.00006 3.14156 3.14141 -0.00016 -3.08531 0.09699 0.01935 -3.08154 3.09740 -0.04696 -0.00927 3.12955 0.00018 -3.14143 -3.14145 0.00012 -0.01421 3.13517 3.08798 -0.04583 -2.94405 0.21836 0.23754 -2.88323 -0.00644 3.13669 3.13795 -0.00211 -0.00181 -3.13627 3.13185 -0.00262 0.01205 -3.13670 -3.13108 0.00335 -0.00006 0.00000 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 0.00001 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00011 0.00008 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 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 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0.00000 0.00022 -0.00008 -0.00003 -0.00009 0.00011 -0.00003 -0.00004 0.00007 -0.00001 -0.00005 0.00006 -0.00021 0.00012 0.00008 0.00001 0.00008 -0.00009 0.00001 0.00007 -0.00008 -0.00009 0.00007 0.00003 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00010 0.00016 -0.00006 0.00000 -0.00012 -0.00018 -0.00009 -0.00011 0.00006 0.00015 0.00013 0.00026 0.00010 0.00004 -0.00011 -0.00028 -0.00022 -0.00002 0.00004 0.00003 0.00008 -0.00009 -0.00005 -0.00006 -0.00001 -0.00023 -0.00009 -0.00006 0.00008 0.00003 0.00015 -0.00016 -0.00004 0.00012 -0.00001 0.00008 -0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00014 -0.00010 0.00001 0.00005 0.00024 0.00022 0.00018 0.00016 0.00143 0.00124 0.00117 0.00146 0.00127 0.00120 -0.00030 -0.00012 -0.00033 -0.00014 0.00018 -0.00001 0.00006 -0.00013 -0.00058 -0.00052 -0.00034 -0.00028 -0.00037 -0.00031 0.00000 -0.00007 -0.00001 -0.00008 0.00003 0.00005 -0.00001 0.00001 0.00015 -0.00001 0.00009 -0.00006 -0.00014 0.00000 -0.00008 0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00006 -0.00019 0.00020 -0.00004 -0.00008 -0.00022 -0.00022 -0.00037 -0.00007 0.00003 -0.00022 -0.00011 -0.00021 -0.00026 0.00004 -0.00001 0.00022 0.00027 0.00011 0.00016 2.66375 1.87987 2.37390 2.88260 2.69928 2.65252 2.88267 2.09382 2.09389 2.78814 2.66747 2.70113 2.65619 2.66984 2.68731 2.07294 2.89963 2.68401 2.67012 2.07092 2.88442 2.08226 2.09370 2.06944 2.68028 2.07190 2.67298 2.07108 2.70851 2.67987 2.67866 2.07094 2.07109 2.68839 2.81601 2.66780 2.07228 2.65998 2.06533 2.67063 2.07073 2.06923 1.88517 1.91859 2.25912 2.10547 1.79667 1.95505 1.95213 1.95168 1.95162 1.85914 1.89619 2.09443 2.29255 1.91887 2.26116 2.10316 1.89445 2.28634 2.10239 2.09014 2.10322 2.08980 2.10745 2.08061 2.09460 2.07784 2.11048 2.09484 1.98754 1.89305 1.89730 1.92413 1.88063 1.87808 2.11784 2.07224 2.09297 2.07716 2.10938 2.09664 2.07435 2.10986 2.09898 2.16086 2.06872 2.05304 2.10348 2.09143 2.08827 2.10583 2.09072 2.08663 2.09621 2.12134 2.06495 2.13047 2.06731 2.08540 2.11258 2.06753 2.10305 2.09134 2.09259 2.09926 2.08256 2.09687 2.10373 2.09500 1.95937 2.22863 -0.00226 -3.12495 -0.00183 -2.10126 2.09606 -3.14130 1.04245 -1.04341 0.00181 -3.13546 3.14150 0.00423 3.13901 0.00537 -0.00027 -3.13391 0.00120 -3.14117 2.10294 -1.03943 -2.09704 1.04377 -0.00101 3.14090 3.13560 -0.00567 -0.00133 3.13294 -3.13747 -0.00321 -0.00018 3.14113 -3.14108 0.00023 -3.14086 0.00032 -0.00011 3.14107 3.14108 -0.00035 -0.00016 -3.14159 3.10047 -0.00645 -0.04902 3.12726 0.89108 3.04037 -1.20555 -2.28547 -0.13618 1.90108 0.00946 -3.11402 -3.09771 0.06199 -0.00554 3.11773 -3.13987 -0.01660 1.29428 -1.81001 -0.83797 2.34092 -2.88291 0.29598 -0.00008 3.14149 -3.14126 0.00031 -0.00003 -3.14157 3.14140 -0.00015 -3.08516 0.09699 0.01944 -3.08160 3.09726 -0.04696 -0.00935 3.12961 0.00015 -3.14149 -3.14142 0.00013 -0.01415 3.13497 3.08818 -0.04587 -2.94413 0.21815 0.23732 -2.88360 -0.00651 3.13672 3.13773 -0.00222 -0.00202 -3.13653 3.13189 -0.00262 0.01227 -3.13643 -3.13097 0.00351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.004728 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008584e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 39 23 4 5 8 6 24 25 7 10 7 13 14 9 26 11 12 12 27 15 28 29 30 16 31 17 32 18 19 17 33 34 20 23 21 35 22 36 22 37 38 1.4097 0.9948 1.2562 1.5254 1.4284 1.4036 1.5255 1.108 1.108 1.4754 1.4116 1.4294 1.4056 1.4128 1.4221 1.097 1.5344 1.4203 1.413 1.0959 1.5264 1.1019 1.1079 1.0951 1.4184 1.0964 1.4145 1.096 1.4332 1.4182 1.4175 1.0959 1.096 1.4226 1.4902 1.4117 1.0966 1.4076 1.0929 1.4133 1.0958 1.095 -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 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 23 4 4 5 3 3 3 6 6 24 3 3 7 4 4 7 5 5 6 3 3 9 8 8 11 5 5 12 9 9 9 15 15 28 9 9 10 6 6 16 7 7 17 11 11 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 5 8 8 6 24 25 24 25 25 7 10 10 7 13 13 6 14 14 9 26 26 11 12 12 12 27 27 15 28 29 28 29 29 10 30 30 16 31 31 17 32 32 18 19 19 17 33 33 16 34 34 20 23 23 21 35 35 22 36 36 22 37 37 21 38 38 2 18 18 108.0009 109.9278 129.4375 120.6346 102.941 112.0215 111.8453 111.8256 111.818 106.5186 108.6444 119.9998 131.3552 109.9432 129.5559 120.5008 108.5434 130.9982 120.4584 119.7594 120.5045 119.7346 120.7454 119.2065 120.0182 119.0529 120.923 120.0227 113.8877 108.4689 108.6999 110.2447 107.7395 107.6105 121.3447 118.7359 119.9115 119.014 120.8613 120.1248 118.8521 120.8888 120.2591 123.8198 118.5219 117.6256 120.52 119.8257 119.6543 120.6547 119.7857 119.5596 120.1093 121.5398 118.3112 122.0691 118.4453 119.4854 121.0403 118.4599 120.4982 119.8239 119.8967 120.2793 119.3214 120.1411 120.5362 120.0401 112.2546 127.6947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 39 39 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 24 24 25 25 3 3 10 10 3 3 7 7 4 4 13 13 4 4 7 7 5 5 6 6 3 3 26 26 8 8 8 12 12 12 8 8 11 11 5 5 27 27 9 9 28 28 29 29 6 6 31 31 7 7 32 32 11 11 19 19 11 11 18 18 13 13 33 33 15 15 23 23 15 15 20 20 15 15 35 35 18 18 36 36 19 19 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 23 23 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 2 18 6 24 25 6 24 25 7 10 7 10 9 26 9 26 7 13 7 13 7 13 6 14 6 14 12 27 12 27 5 14 5 14 16 31 16 31 17 32 17 32 11 12 11 12 15 28 29 15 28 29 10 30 10 30 9 30 9 30 18 19 18 19 18 19 17 33 17 33 16 34 16 34 20 23 20 23 21 35 21 35 14 34 14 34 22 36 22 36 1 2 1 2 22 37 22 37 21 38 21 38 20 38 20 -0.1296 -179.0392 -0.0946 -120.3883 120.1018 -179.9868 59.7195 -59.7905 0.089 -179.6549 179.9923 0.2484 179.8678 0.32 -0.0144 -179.5623 0.0667 -179.9803 120.4949 -59.552 -120.1485 59.8046 -0.0448 179.9656 179.6597 -0.3298 -0.0778 179.4954 -179.7545 -0.1813 -0.017 179.9738 -179.975 0.0158 -179.9573 0.0185 -0.0085 179.9673 179.9788 -0.0141 -0.0097 -180.0026 177.6296 -0.3817 -2.819 179.1696 50.9736 174.1293 -69.1398 -131.0311 -7.8754 108.8555 0.5592 -178.4138 -177.467 3.56 -0.3275 178.6336 -179.9046 -0.9435 74.19 -103.6761 -47.9928 134.1411 -165.1574 16.9765 -0.0045 179.9981 -179.9805 0.0222 -0.0033 -180.0021 179.9896 -0.0092 -176.775 5.5572 1.1088 -176.559 177.4679 -2.6907 -0.5312 179.3102 0.0105 -179.9907 -179.9921 0.0067 -0.814 179.6318 176.9283 -2.6259 -168.6815 12.5114 13.6101 -165.197 -0.3689 179.7189 179.7913 -0.1209 -0.1036 -179.695 179.4416 -0.1499 0.6903 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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 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 0 284.22349999999983 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.225502 0.000000 6.575865 5.641323 0.000000 7.922895 7.128426 1.512207 0.000000 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7.010545 4.578133 3.954931 1.095972 7.961241 3.453262 2.182733 8.225663 8.887430 9.321763 9.913067 10.109847 7.707222 5.321405 5.318515 6.399062 2.660667 7.182159 7.486144 5.138830 5.051297 0.000000 10.839582 10.301767 5.794657 4.819391 5.368337 3.427661 3.914861 7.191294 8.089438 6.510406 9.592819 7.778609 2.181491 3.448544 10.171693 1.095892 2.178835 10.504107 10.640971 11.230593 11.366935 11.644679 10.428851 5.143358 5.144169 7.725058 6.578532 10.173528 9.908139 8.685013 2.513690 4.351663 0.000000 10.254072 9.426349 5.776721 5.424084 4.787139 3.915856 3.429758 7.121308 7.609475 5.475319 9.137039 6.880366 3.450428 2.177649 9.948621 2.177879 1.095976 10.209219 10.704054 11.147286 11.606786 11.811693 9.819798 5.983692 5.982457 7.940760 5.142874 9.465297 9.548222 7.566419 4.352915 2.511206 2.500353 0.000000 5.831071 5.124437 4.981491 5.819408 6.052699 7.207004 7.308290 3.637349 3.630546 6.059527 2.696334 4.991698 8.462306 8.641318 2.166861 9.635192 9.711421 3.431820 1.096618 3.901318 2.172443 3.435241 4.710742 5.718872 5.870535 2.917444 7.072673 3.572079 2.276982 5.393841 8.656381 8.959653 10.609742 10.732409 0.000000 2.299781 3.914095 6.634648 7.490961 7.296957 8.549934 8.440107 5.651723 5.364860 7.084056 4.775044 6.153965 9.722851 9.535548 3.454216 10.685555 10.599543 2.167997 3.897487 1.092930 3.430947 2.176534 2.673839 8.063276 7.036808 5.398883 7.835331 4.962203 5.578428 6.277192 10.020500 9.693961 11.629883 11.490972 4.994101 0.000000 6.068492 6.280114 6.566939 7.101682 7.771175 8.575665 8.899886 5.348141 5.569220 7.933193 4.707356 6.938445 9.699247 10.273595 3.461022 10.972671 11.226666 3.928964 2.176191 3.431274 1.095782 2.181683 5.416977 7.054267 6.768670 4.436021 8.965960 5.468253 4.637638 7.355169 9.705388 10.695184 11.868485 12.281135 2.497665 4.343711 0.000000 4.734587 5.835908 7.266848 7.848094 8.294339 9.173372 9.390824 6.169516 6.242152 8.355295 5.486551 7.401692 10.272739 10.665081 3.962652 11.448423 11.622855 3.454302 3.440597 2.174437 2.183771 1.094993 4.674553 8.123393 7.301372 5.485065 9.286025 6.003060 5.891283 7.710453 10.339026 11.015240 12.335779 12.621018 4.344161 2.512098 2.522125 0.000000 0.994786 2.350211 6.478834 7.612768 6.477896 8.182612 7.576944 5.838327 5.092343 5.821453 4.939262 5.082762 9.372082 8.297306 4.488274 9.959554 9.473327 3.257569 5.689130 3.701239 5.955771 5.107829 1.960497 8.452095 7.419454 6.195536 6.164422 4.600335 6.013761 4.853674 9.978846 8.122438 10.942363 10.152943 6.631610 3.248222 7.030415 5.714920 0.000000 0.5496861 0.1271919 0.1177498 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= 252 252 252 252 252 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 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= 14535 NPrTT= 75222 LenC2= 12355 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.678066327068 -958.805713559855 -0.127647232787 -958.931827150081 -0.126113590226 -957.984715953000 0.947111197081 -958.937306381651 -0.952590428651 -959.040819925135 -0.103513543484 -959.041539191957 -0.000719266823 -959.041907404756 -0.000368212799 -959.041989051708 -0.000081646951 -959.041992988524 -0.000003936816 -959.042016794504 -0.000023805980 -959.042016951616 -0.000000157112 -959.042017164748 -0.000000213132 -959.042017390098 -0.000000225350 -959.042017417076 -0.000000026978 -959.042017418137 -0.000000001061 -959.042017418200 -0.000000000063 -959.042017418237 -0.000000000038 -959.042017418 18 9.552545160138e+02 -5.662241746683e+03 2.033373134142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95928196e-01 7.36452102e-01 -2.97663870e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010211410 -0.000730546 -0.029121452 0.019746440 -0.041071577 0.052787984 0.009877153 -0.001032072 -0.003485350 -0.000079359 0.003990485 0.001177753 0.009929517 0.013578279 0.000253896 -0.010049883 -0.003590046 0.002044151 -0.009861240 0.013520371 0.006450153 -0.003318388 -0.003222283 -0.000522122 -0.005543167 0.004366440 0.007796472 -0.004086260 -0.009743284 -0.001882481 -0.009148930 -0.014430140 0.021463003 0.000682841 -0.014128322 -0.003697626 0.006589244 0.003082235 -0.001177865 0.005734538 -0.009391504 -0.004093613 -0.002147069 0.001973650 0.011500489 0.010736239 0.009314683 -0.000749033 0.000960010 -0.012946023 -0.003593545 0.000555614 -0.000748170 -0.001626872 0.003032446 0.000125851 0.002888118 -0.006289531 -0.006378591 -0.010551440 -0.001471953 0.012728193 -0.001348747 -0.004692054 0.005933278 -0.005884339 -0.016272825 0.024173556 -0.036460396 0.000249538 0.001029343 0.000783350 -0.000060900 0.001223832 -0.000222302 -0.002257593 0.006167759 0.002807712 0.001354235 -0.005236440 -0.001528119 0.005898810 0.009024693 -0.005180308 0.000579046 0.004357098 -0.005094104 -0.000768332 0.000589345 0.001745501 0.002058643 0.006213721 0.000988286 -0.001292280 -0.005867326 -0.001109281 0.004961092 0.000550512 -0.001321362 0.003746579 -0.003009083 -0.001879628 0.001523162 0.001187007 0.003906525 0.000964539 0.000218936 0.001526137 -0.000290233 0.003588335 0.000331643 -0.002597042 0.002042981 -0.002943742 0.001258761 0.002544824 0.005022554 0.052787984 0.010020355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.054748854360 -959.055136880264 -0.000388025904 -959.055138437506 -0.000001557242 -959.055079776430 0.000058661077 -959.055070051370 0.000009725059 -959.055080964444 -0.000010913074 -959.055081132508 -0.000000168065 -959.055081302065 -0.000000169557 -959.055081307167 -0.000000005102 -959.055081307316 -0.000000000149 -959.055081307324 -0.000000000008 -959.055081307365 -0.000000000041 -959.055081307 12 9.541782516674e+02 -5.630475954057e+03 2.018175653770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808619 -18.766015 -10.039553 -9.935122 -9.934291 -9.923598 -9.919975 -9.918174 -9.916640 -9.910378 -9.907659 -9.906278 -9.906006 -9.905447 -9.903613 -9.902339 -9.901642 -9.901449 -9.901220 -9.900809 -9.898522 -9.897090 -9.894810 -1.015257 -0.933293 -0.802921 -0.796361 -0.764084 -0.730839 -0.710378 -0.705116 -0.687413 -0.666557 -0.656482 -0.619619 -0.618114 -0.597203 -0.562754 -0.557421 -0.527368 -0.520764 -0.517515 -0.504394 -0.477840 -0.458190 -0.440799 -0.428996 -0.425636 -0.422694 -0.411635 -0.400251 -0.397797 -0.395684 -0.391497 -0.385993 -0.378391 -0.372955 -0.367915 -0.361162 -0.351118 -0.348952 -0.337619 -0.331617 -0.320779 -0.318214 -0.314170 -0.305704 -0.304584 -0.302035 -0.286501 -0.282576 -0.275367 -0.244514 -0.242392 -0.233717 -0.231131 -0.219902 -0.212109 -0.186700 -0.092313 -0.057295 -0.048134 -0.037398 -0.021424 -0.004612 0.005313 0.040395 0.078429 0.085561 0.092564 0.095671 0.102540 0.108088 0.117339 0.123125 0.126405 0.128751 0.130714 0.133916 0.142077 0.143300 0.151727 0.153773 0.158340 0.162743 0.174524 0.180948 0.186397 0.188827 0.199491 0.207249 0.213853 0.217173 0.223312 0.226298 0.232375 0.237447 0.249319 0.253130 0.261425 0.266584 0.269584 0.271860 0.277835 0.283209 0.286064 0.293840 0.302846 0.304888 0.310290 0.329406 0.329919 0.334614 0.337258 0.342562 0.346298 0.347820 0.355688 0.360574 0.362634 0.364039 0.371194 0.373010 0.376442 0.380630 0.384736 0.389592 0.393394 0.398309 0.404931 0.409479 0.411840 0.415608 0.420067 0.422598 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0.50566 0.25192 0.50532 0.25075 0.51678 0.23433 0.51639 0.24671 0.50723 0.22847 0.51203 0.26597 0.51514 0.23878 0.51658 0.24396 0.51639 0.24522 0.51617 0.26008 0.51621 0.25970 0.51596 0.24292 0.51167 0.20908 0.51555 0.25177 0.51511 0.24944 0.47242 0.14422 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441619 -0.254220 0.291416 -0.701413 0.179452 0.276811 0.181813 -0.591144 0.535357 -0.406544 -0.750711 -0.445960 -0.425188 -0.398605 0.449359 -0.239224 -0.236885 0.087643 -0.400505 -0.324840 -0.236718 -0.236176 0.085816 0.242419 0.243932 0.248886 0.236897 0.264302 0.221999 0.246077 0.239464 0.238399 0.223750 0.224094 0.241125 0.279257 0.232680 0.235447 0.383358 0.00000 -3.91738340e-01 8.12180998e-01 -2.14465476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9957 2.0644 -0.5451 2.3559 -123.7943 -116.8658 -131.0506 -5.3328 0.5665 3.9363 0.1093 7.0378 -7.1470 -5.3328 0.5665 3.9363 7.6311 9.5510 9.8335 -15.2389 21.9094 -43.3408 -47.5703 -4.9639 -6.9748 -15.5507 -9360.6539 -1679.7665 -929.5559 314.1079 -91.9168 325.2209 36.3299 2.7701 34.9126 -1664.9250 -1790.3527 -395.7245 -3.2232 42.7101 190.2761 0 -959.0550813 3.521E-9 1.991E-5 0.0812472,5.2323963,-5.3136435,-3.96482,0.421182,2.9265433 C01 [X(C21H16O2)] -0.3917383 0.812181 -0.2144655 @ 0.000032020 -0.000028526 0.000073829 0.000041040 -0.000027887 0.000024201 0.000007922 0.000002528 0.000020790 0.000002181 0.000000053 -0.000017795 -0.000017657 -0.000008396 -0.000005954 -0.000011128 -0.000009777 0.000005091 0.000002230 0.000014243 0.000007798 -0.000015363 0.000008181 0.000006781 0.000014891 0.000019885 -0.000036428 0.000000898 -0.000004407 -0.000011519 -0.000004849 0.000002795 -0.000008167 -0.000007401 -0.000003395 -0.000000845 0.000023372 0.000004190 -0.000005673 0.000017183 -0.000004503 -0.000006812 -0.000013614 0.000062353 0.000019443 -0.000009259 0.000024613 0.000006042 -0.000011492 -0.000014560 0.000004489 0.000025957 -0.000062162 -0.000002712 0.000012910 -0.000032637 0.000016979 -0.000010209 0.000003558 0.000003617 -0.000015417 -0.000002545 -0.000019920 0.000002804 0.000017175 0.000012777 -0.000055653 0.000062163 -0.000092484 -0.000002200 -0.000009008 0.000006990 0.000000194 0.000002671 0.000002449 0.000004987 -0.000006416 0.000005926 0.000003065 0.000002581 -0.000004589 0.000001417 -0.000007828 -0.000000367 -0.000001059 -0.000022084 0.000012363 -0.000016190 -0.000008159 0.000001712 -0.000006432 0.000000941 0.000006938 -0.000003914 0.000003479 -0.000000487 0.000002927 -0.000006051 0.000000366 0.000004682 0.000008533 -0.000004297 -0.000001680 -0.000001001 -0.000009225 0.000002724 0.000007955 0.000001028 -0.000004475 -0.000000945 0.000005842 0.000006627 0.000004194 0.000002201 -0.000002041 0.000008197 -0.000020376 284.22349999999983 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000266877 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3931.inp" -scrdir="/scratch/" chk=000266877-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 000266877 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000040 0.070809 0.027668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.368185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.0669976341 262 616 262 79 79 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 0 284.22349999999983 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310442 0.000000 6.107955 5.214875 0.000000 7.194916 6.604484 1.525400 0.000000 6.321805 5.199665 1.428391 2.419177 0.000000 7.927520 7.259738 2.386644 1.525451 2.358261 0.000000 7.467205 6.542722 2.358949 2.420254 1.475414 1.429392 0.000000 5.342555 4.365578 1.403646 2.649020 2.460451 3.770823 3.691845 0.000000 4.709074 3.241207 2.444190 3.911248 2.837362 4.769339 4.291937 1.422073 0.000000 5.803576 4.311698 2.459494 3.755160 1.411574 3.745099 2.630877 2.849460 2.470146 0.000000 4.438685 2.904759 3.855338 5.217525 4.371013 6.230632 5.823910 2.570548 1.534406 3.868901 0.000000 4.973325 3.210191 2.811928 4.321935 2.434370 4.740477 3.863779 2.451674 1.420308 1.412968 2.559728 0.000000 9.137764 8.599004 3.773113 2.652086 3.692441 1.405577 2.461355 5.134746 6.173752 5.027978 7.626226 6.111316 0.000000 8.332534 7.365367 3.745456 3.760184 2.628281 2.467095 1.412808 5.025988 5.435468 3.334941 6.960956 4.725489 2.858970 0.000000 3.743481 3.026145 4.441328 5.593120 5.208911 6.777020 6.583054 3.095946 2.565340 4.923922 1.526357 3.729685 8.122415 7.804071 0.000000 9.854028 9.236149 4.755776 3.903005 4.273987 2.433371 2.819018 6.158328 7.011668 5.420218 8.522509 6.682738 1.418361 2.460601 9.137254 0.000000 9.491668 8.689528 4.742965 4.329184 3.862358 2.819956 2.434233 6.111594 6.699681 4.726721 8.233215 6.098288 2.462309 1.414494 8.996452 1.417467 0.000000 2.408131 2.467364 5.038125 6.150026 5.666331 7.226912 6.979241 3.878717 3.339372 5.321767 2.611351 4.216946 8.533275 8.117501 1.433244 9.484056 9.299225 0.000000 4.839785 4.425880 4.973958 5.869553 5.999283 7.230785 7.281951 3.612941 3.511056 5.948970 2.531431 4.845932 8.504932 8.598901 1.418164 9.654593 9.693554 2.439334 0.000000 2.716223 3.683234 5.968577 6.857574 6.742487 8.017681 7.949107 4.862419 4.603751 6.566458 3.900958 5.559286 9.237082 9.124583 2.474613 10.264088 10.211991 1.422616 2.804712 0.000000 5.004121 5.201485 5.922999 6.618403 7.029659 8.030071 8.222064 4.662214 4.733766 7.086064 3.850355 6.051026 9.220419 9.559763 2.475902 10.429638 10.577844 2.833266 1.411721 2.434535 0.000000 4.120363 4.904443 6.366661 7.077133 7.359216 8.394282 8.524833 5.201688 5.184696 7.354983 4.391761 6.353063 9.564353 9.799375 2.867665 10.714656 10.817309 2.463785 2.444336 1.407586 1.413264 0.000000 1.409687 1.256173 5.261523 6.501408 5.521753 7.319574 6.819150 4.324396 3.501177 4.914005 3.064769 3.871602 8.626495 7.769880 2.551341 9.392496 9.012170 1.490200 3.823164 2.501076 4.321467 3.806264 0.000000 7.968151 7.284846 2.195902 1.108007 3.185528 2.193505 3.185354 3.021651 4.339171 4.452054 5.502212 4.900036 3.020885 4.454482 5.902415 4.329738 4.903491 6.651869 5.958226 7.328842 6.717326 7.365016 7.173580 0.000000 6.936324 6.708907 2.193728 1.108037 3.181951 2.193433 3.183036 3.019302 4.335326 4.445361 5.516272 4.892190 3.022184 4.452256 5.594641 4.329992 4.902356 5.979013 5.785086 6.478929 6.314338 6.640689 6.409376 1.775829 0.000000 5.549234 4.848064 2.176399 2.938715 3.457457 4.317945 4.534070 1.096960 2.184729 3.946389 2.775393 3.446319 5.580619 5.920521 2.869633 6.751181 6.891141 3.768241 2.959174 4.516077 3.880606 4.572435 4.567105 3.062434 3.057589 0.000000 6.312850 4.756453 3.459795 4.605671 2.187099 4.284647 2.954324 3.945287 3.458940 1.095887 4.737734 2.178753 5.413276 3.175518 5.842001 5.526804 4.582873 6.135978 6.945164 7.403957 8.087366 8.289380 5.518421 5.323057 5.313699 5.042189 0.000000 4.266945 2.336567 4.597680 6.050160 4.827466 6.906377 6.302648 3.455710 2.154012 4.016869 1.101884 2.605238 8.311901 7.296728 2.169762 9.085043 8.639729 2.856214 3.331198 4.227277 4.559897 4.923594 2.864090 6.413367 6.391989 3.825434 4.689277 0.000000 5.484383 3.941166 4.207079 5.466047 4.823797 6.544935 6.229761 2.920338 2.161490 4.420918 1.107941 3.195128 7.913174 7.394017 2.141922 8.855640 8.628117 3.470593 2.570640 4.610047 3.978823 4.820470 4.110060 5.533204 5.858993 2.935823 5.296559 1.783364 0.000000 4.882110 2.801087 3.906746 5.415865 3.429167 5.774266 4.788802 3.437890 2.170729 2.176902 2.740204 1.095095 7.121345 5.474380 3.969275 7.593170 6.880759 4.344020 5.204225 5.748013 6.420795 6.651976 3.755820 5.982730 5.967187 4.342719 2.507418 2.322633 3.393497 0.000000 9.662313 9.271327 4.326512 2.948822 4.538698 2.181465 3.460599 5.587346 6.770655 5.925106 8.145518 6.894249 1.096409 3.955349 8.508835 2.185138 3.454594 8.941670 8.730019 9.518924 9.331678 9.707665 9.179985 3.067175 3.069948 5.838298 6.407682 8.923947 8.375092 7.943585 0.000000 8.273555 7.149048 4.280469 4.607286 2.948456 3.465628 2.187919 5.406141 5.536652 3.172446 7.010546 4.578134 3.954931 1.095971 7.961241 3.453262 2.182733 8.225663 8.887431 9.321763 9.913067 10.109847 7.707223 5.321404 5.318515 6.399062 2.660668 7.182159 7.486144 5.138830 5.051296 0.000000 10.839581 10.301767 5.794657 4.819391 5.368336 3.427660 3.914861 7.191294 8.089437 6.510405 9.592819 7.778609 2.181490 3.448544 10.171693 1.095891 2.178834 10.504107 10.640971 11.230593 11.366935 11.644678 10.428851 5.143358 5.144169 7.725058 6.578532 10.173528 9.908138 8.685013 2.513689 4.351662 0.000000 10.254072 9.426348 5.776721 5.424084 4.787139 3.915856 3.429759 7.121308 7.609474 5.475319 9.137040 6.880366 3.450428 2.177649 9.948621 2.177879 1.095976 10.209219 10.704054 11.147286 11.606786 11.811693 9.819798 5.983693 5.982458 7.940760 5.142875 9.465297 9.548222 7.566418 4.352915 2.511205 2.500353 0.000000 5.831070 5.124436 4.981490 5.819407 6.052699 7.207004 7.308289 3.637348 3.630546 6.059526 2.696333 4.991698 8.462306 8.641318 2.166860 9.635192 9.711421 3.431820 1.096618 3.901319 2.172442 3.435241 4.710742 5.718871 5.870535 2.917444 7.072673 3.572078 2.276982 5.393841 8.656381 8.959653 10.609742 10.732409 0.000000 2.299781 3.914095 6.634648 7.490961 7.296957 8.549934 8.440106 5.651723 5.364860 7.084056 4.775044 6.153965 9.722852 9.535548 3.454216 10.685556 10.599543 2.167997 3.897486 1.092930 3.430947 2.176534 2.673839 8.063275 7.036808 5.398883 7.835331 4.962203 5.578428 6.277192 10.020500 9.693961 11.629883 11.490972 4.994100 0.000000 6.068491 6.280114 6.566939 7.101681 7.771175 8.575665 8.899885 5.348141 5.569220 7.933193 4.707355 6.938444 9.699247 10.273595 3.461022 10.972671 11.226666 3.928964 2.176190 3.431274 1.095782 2.181682 5.416977 7.054266 6.768669 4.436020 8.965960 5.468253 4.637638 7.355168 9.705387 10.695183 11.868484 12.281135 2.497666 4.343711 0.000000 4.734586 5.835907 7.266848 7.848095 8.294339 9.173373 9.390824 6.169516 6.242153 8.355295 5.486551 7.401692 10.272740 10.665081 3.962651 11.448423 11.622856 3.454302 3.440597 2.174437 2.183772 1.094993 4.674552 8.123393 7.301372 5.485065 9.286025 6.003059 5.891283 7.710452 10.339026 11.015240 12.335779 12.621018 4.344161 2.512097 2.522125 0.000000 0.994786 2.350211 6.478834 7.612768 6.477896 8.182613 7.576944 5.838327 5.092343 5.821453 4.939263 5.082762 9.372082 8.297307 4.488274 9.959555 9.473327 3.257569 5.689130 3.701239 5.955771 5.107829 1.960498 8.452095 7.419454 6.195536 6.164422 4.600335 6.013761 4.853674 9.978846 8.122439 10.942363 10.152944 6.631610 3.248222 7.030414 5.714920 0.000000 C21H16O2 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 0 284.22349999999983 AuxInfo=1/0/N:16,21,17,22,19,13,14,20,12,10,11,8,4,9,15,6,3,7,5,18,23,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:39OO1C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s5;s9;s9s10;s6;s7;s11;s13;s14s16;s15;s15;s18;s19;s20s21;s1s2s18;s4;s4;s8;s10;s11;s11;s12;s13;s14;s16;s17;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5496862 0.1271919 0.1177498 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= 14535 NPrTT= 75222 LenC2= 12355 LenP2D= 39298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.706384722437 -958.822267416391 -0.115882693954 -958.890229873191 -0.067962456801 -958.214689440492 0.675540432700 -958.995749055002 -0.781059614510 -959.043117375488 -0.047368320486 -959.054134440496 -0.011017065008 -959.054869120240 -0.000734679744 -959.054968198875 -0.000099078635 -959.054977890275 -0.000009691400 -959.055000011764 -0.000022121489 -959.054999142099 0.000000869665 -959.055000520738 -0.000001378639 -959.055000536099 -0.000000015361 -959.055000620823 -0.000000084724 -959.055000623175 -0.000000002352 -959.055000623396 -0.000000000221 -959.055000623458 -0.000000000062 -959.055000623450 0.000000000008 -959.055000623 19 9.541787886088e+02 -5.630477272244e+03 2.018176485377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629074. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.47D+02 1.83D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.33D+02 2.07D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.71D-01 7.83D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.13D-04 1.65D-03. 90 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 5.63D-08 2.12D-05. 15 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 6.11D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.20D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.780 23.878 237.236 16.550 -8.494 157.664 519.195 59.055 530.239 33.432 -37.428 313.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4028.800S Sat Mar 3 10:04:30 2018 -18.80862 -18.76601 -10.03954 -9.93512 -9.93427 -9.92359 -9.91996 -9.91817 -9.91663 -9.91037 -9.90765 -9.90626 -9.90600 -9.90544 -9.90360 -9.90234 -9.90164 -9.90145 -9.90122 -9.90081 -9.89851 -9.89708 -9.89479 -1.01526 -0.93329 -0.80292 -0.79634 -0.76408 -0.73083 -0.71037 -0.70511 -0.68741 -0.66655 -0.65648 -0.61962 -0.61811 -0.59720 -0.56275 -0.55741 -0.52736 -0.52076 -0.51751 -0.50439 -0.47783 -0.45818 -0.44079 -0.42899 -0.42563 -0.42269 -0.41163 -0.40025 -0.39779 -0.39568 -0.39149 -0.38599 -0.37839 -0.37295 -0.36791 -0.36116 -0.35112 -0.34895 -0.33762 -0.33161 -0.32077 -0.31821 -0.31416 -0.30570 -0.30458 -0.30202 -0.28650 -0.28257 -0.27537 -0.24451 -0.24238 -0.23371 -0.23113 -0.21990 -0.21211 -0.18670 -0.09230 -0.05729 -0.04813 -0.03740 -0.02142 -0.00460 0.00532 0.04040 0.07843 0.08559 0.09257 0.09569 0.10256 0.10810 0.11735 0.12314 0.12641 0.12876 0.13073 0.13392 0.14209 0.14331 0.15175 0.15379 0.15835 0.16275 0.17453 0.18096 0.18640 0.18884 0.19952 0.20725 0.21388 0.21720 0.22333 0.22632 0.23239 0.23747 0.24936 0.25316 0.26147 0.26660 0.26962 0.27189 0.27787 0.28323 0.28613 0.29389 0.30289 0.30491 0.31033 0.32943 0.32993 0.33463 0.33727 0.34259 0.34633 0.34783 0.35569 0.36061 0.36264 0.36406 0.37124 0.37303 0.37645 0.38064 0.38478 0.38960 0.39342 0.39836 0.40494 0.40951 0.41186 0.41568 0.42009 0.42264 0.43112 0.43799 0.44261 0.44735 0.45195 0.45912 0.46186 0.47014 0.48327 0.49191 0.50210 0.51019 0.52082 0.52374 0.52657 0.53511 0.54820 0.56003 0.56585 0.57671 0.59692 0.60215 0.61079 0.61589 0.61851 0.62458 0.63219 0.64081 0.64946 0.66153 0.67358 0.68411 0.70765 0.72493 0.73191 0.74229 0.74921 0.77850 0.78594 0.79191 0.82394 0.83424 0.84466 0.86921 0.87516 0.90184 0.91623 0.92024 0.93283 0.93851 0.94981 0.95832 0.96644 0.98250 0.99881 1.00762 1.01087 1.01492 1.03782 1.05570 1.05855 1.10402 1.11201 1.12772 1.14108 1.14475 1.15605 1.17677 1.18819 1.20266 1.20717 1.22894 1.23427 1.25438 1.30601 1.32206 1.38533 1.41853 1.44496 1.47256 1.48209 1.49552 1.62257 1.74823 22.26413 22.33922 22.46435 22.48728 22.54328 22.56527 22.57159 22.58371 22.61177 22.62917 22.65455 22.66133 22.67673 22.68892 22.69588 22.71367 22.74749 22.76638 22.77180 22.80096 22.82925 41.46492 41.55872 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.441639 -0.254240 0.291455 -0.701390 0.179538 0.276780 0.181815 -0.591158 0.535585 -0.406526 -0.750807 -0.446132 -0.425210 -0.398550 0.449337 -0.239230 -0.236892 0.087894 -0.400486 -0.324953 -0.236725 -0.236205 0.085772 0.242402 0.243919 0.248861 0.236840 0.264323 0.222015 0.246089 0.239445 0.238374 0.223755 0.224107 0.241103 0.279295 0.232660 0.235432 0.383345 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 23 O O C C C C C C C C C C C C C C C C C C C C C -0.058295 -0.254240 0.291455 -0.215069 0.179538 0.276780 0.181815 -0.342296 0.535585 -0.169686 -0.264469 -0.200043 -0.185765 -0.160176 0.449337 -0.015475 -0.012785 0.087894 -0.159384 -0.045657 -0.004065 -0.000773 0.085772 0.00000 -4.72618644e-01 -7.50821137e-01 2.67970587e-01 3.17780494e+02 2.38784898e+01 2.37235753e+02 1.65501195e+01 -8.49413301e+00 1.57663846e+02 -12.2741 -4.4427 -0.0008 -0.0007 -0.0005 2.0673 9.0621 24.6938 38.0997 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 8.8142 24.6665 38.0848 55.0852 79.9093 122.2476 136.5508 145.9896 177.7193 218.3601 239.8047 246.1327 287.8153 321.6110 355.3705 387.0459 394.7265 417.9005 420.5609 435.0133 468.6576 492.7163 498.6001 512.6035 546.6759 568.1355 581.5652 588.5821 608.3198 622.3949 640.0656 691.7681 699.3418 714.3988 718.4138 742.3705 746.7283 771.6729 784.9468 795.8462 819.9342 825.6685 845.1167 868.2878 885.1325 899.4432 916.0757 935.5761 942.7399 963.2172 970.3864 977.5738 984.5396 995.3691 996.7840 1003.3212 1024.5263 1046.9838 1096.9689 1105.6826 1129.0622 1130.8056 1136.6244 1158.4469 1167.6594 1176.1502 1186.1966 1188.1633 1200.6590 1203.7295 1219.7599 1256.6024 1283.0468 1299.9416 1304.6135 1309.1141 1317.3585 1376.7785 1383.6449 1393.3374 1427.9827 1429.9468 1438.3289 1446.5502 1461.5177 1462.6676 1479.8329 1490.1497 1578.3953 1588.1761 1590.6329 1606.1265 1620.9289 1627.0296 1638.3222 2980.3825 2983.9801 3023.8978 3074.9677 3119.0178 3119.3580 3122.6436 3126.0649 3128.1490 3140.1835 3140.6850 3155.0026 3158.7256 3159.7916 3182.3150 3528.1471 4.6446 6.1962 5.3716 8.9994 6.7995 4.2518 3.8111 5.5194 5.1786 5.2603 2.1459 5.4194 5.0559 5.1520 2.6431 7.1046 4.2625 2.8969 2.8685 2.8622 4.2488 3.1708 3.8693 4.3124 5.6964 3.8326 4.9537 1.2651 5.0359 3.8102 6.2632 4.0497 3.8916 2.9968 4.2665 1.6517 4.2812 1.8435 2.3663 2.4062 3.4236 3.2224 1.9556 1.3665 1.4036 1.5988 2.4045 1.8990 1.6793 1.5258 1.8130 1.4092 1.3321 5.2362 6.6809 1.3551 2.1380 2.4135 2.0774 1.9251 1.9745 1.1512 1.5767 1.7371 1.1431 1.1128 1.6187 1.1247 1.8370 2.3884 1.9947 2.1863 1.5161 1.4171 1.8985 2.6107 1.6668 6.8345 6.8699 3.1695 1.1748 2.1048 3.5377 2.2610 1.2379 2.7562 2.4925 3.2467 6.6708 6.9615 6.7027 6.2468 7.3309 7.2630 8.0414 1.0608 1.0669 1.0993 1.0934 1.0888 1.0878 1.0874 1.0890 1.0887 1.0906 1.0945 1.0961 1.0964 1.1002 1.0963 1.0641 0.0002 0.0022 0.0046 0.0161 0.0256 0.0374 0.0419 0.0693 0.0964 0.1478 0.0727 0.1934 0.2468 0.3140 0.1967 0.6271 0.3913 0.2981 0.2989 0.3191 0.5498 0.4535 0.5667 0.6676 1.0030 0.7289 0.9871 0.2582 1.0980 0.8696 1.5118 1.1418 1.1214 0.9011 1.2974 0.5363 1.4065 0.6468 0.8590 0.8979 1.3561 1.2943 0.8229 0.6070 0.6479 0.7621 1.1889 0.9794 0.8793 0.8341 1.0059 0.7934 0.7608 3.0565 3.9110 0.8037 1.3222 1.5588 1.4729 1.3866 1.4830 0.8673 1.2001 1.3735 0.9183 0.9070 1.3419 0.9355 1.5603 2.0390 1.7485 2.0340 1.4705 1.4109 1.9038 2.6361 1.7042 7.6329 7.7491 3.6253 1.4115 2.5357 4.3121 2.7876 1.5579 3.4742 3.2160 4.2477 9.7918 10.3455 9.9917 9.4944 11.3485 11.3280 12.7168 5.5518 5.5974 5.9223 6.0915 6.2404 6.2364 6.2474 6.2702 6.2765 6.3359 6.3608 6.4281 6.4452 6.4722 6.5416 7.8041 0.0507 0.2876 0.1294 2.0343 0.6999 0.0327 0.1163 0.8153 0.1775 3.4731 10.2595 0.5430 0.4902 0.2487 3.9975 3.0737 0.8238 8.3630 11.2356 0.8046 13.9841 1.3821 0.0228 4.3955 0.1139 1.5535 9.7281 106.8416 32.2569 8.4852 2.7824 53.4146 4.7009 7.7610 16.1311 61.4579 9.2774 59.0425 24.0978 12.8695 3.5633 4.1121 15.9324 0.1816 1.3609 0.2622 3.5854 1.0252 7.0967 7.4735 10.7396 6.0916 0.3024 235.4074 13.0563 1.5948 4.5414 7.2362 9.6570 45.6262 1.1700 0.0456 5.5819 84.9237 0.1765 1.4664 1.1364 3.1964 5.5494 3.5862 2.4259 4.8314 1.7281 1.1126 2.7687 74.4806 0.3410 14.0529 5.3472 4.9663 10.4268 3.8407 13.1322 26.8876 32.5738 24.9637 25.5922 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