Gaussian 09 GINC-KIMIK2077 CBGUSER 000280922 EM64L-G09RevD.01 24-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 388.2718127999997 0 1 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21045.inp" -scrdir="/scratch/" chk=000280922.chk nprocshared=4 mem=3GB #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 000280922 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 19 19 19 19 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 6 7 8 9 10 11 15 12 16 13 17 14 18 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 29 41 30 42 27 43 28 44 29 45 30 46 1.3346 1.3346 1.3346 1.3346 1.3452 1.483 1.4831 1.483 1.4831 1.4042 1.4042 1.4042 1.4042 1.4042 1.4042 1.4042 1.4042 1.3965 1.0894 1.3965 1.0895 1.3965 1.0895 1.3965 1.0895 1.3965 1.0894 1.3965 1.0895 1.3965 1.0895 1.3965 1.0895 1.3981 1.089 1.3981 1.089 1.3981 1.089 1.3981 1.089 1.3981 1.089 1.3981 1.089 1.3981 1.089 1.3981 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 5 5 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 19 8 8 20 9 9 21 10 10 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 1 1 19 2 2 20 3 3 21 4 4 22 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 8 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 27 43 43 28 44 44 29 45 45 30 46 46 19 23 23 20 24 24 21 25 25 22 26 26 122.7486 122.7365 114.5149 122.7509 122.7359 114.5132 119.8382 119.8361 120.3231 119.8389 119.8356 120.323 119.8394 119.8359 120.3221 119.8378 119.8359 120.3238 120.3146 119.9062 119.7791 120.3151 119.9051 119.7798 120.3154 119.9052 119.7794 120.3146 119.9058 119.7796 120.3146 119.9061 119.7793 120.3149 119.9042 119.7808 120.3154 119.9043 119.7803 120.3145 119.9056 119.7799 117.9448 120.8208 121.2344 117.9441 120.82 121.2359 117.9444 120.8202 121.2353 117.9442 120.8204 121.2354 117.9447 120.8208 121.2345 117.9441 120.8207 121.2352 117.9444 120.8208 121.2348 117.9443 120.8207 121.235 118.4209 118.4209 123.1582 118.4208 118.4204 123.1588 118.421 118.4207 123.1583 118.4207 118.4206 123.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 15 15 5 5 11 11 5 5 16 16 5 5 12 12 6 6 17 17 6 6 13 13 6 6 18 18 6 6 14 14 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 9 10 9 10 11 15 11 15 12 16 12 16 13 17 13 17 14 18 14 18 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 21 33 21 33 25 37 25 37 22 34 22 34 26 38 26 38 27 39 27 39 28 40 28 40 29 41 29 41 30 42 30 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 1 23 1 23 2 24 2 24 3 25 3 25 4 26 4 26 1 19 1 19 2 20 2 20 3 21 3 21 4 22 4 22 -179.9961 0.0049 0.0061 -179.9928 -90.2298 90.3538 89.7681 -89.6483 -90.2297 90.3494 89.7724 -89.6485 -90.247 90.3367 89.7521 -89.6642 -90.2176 90.3633 89.7834 -89.6358 -179.4525 0.5865 -0.039 180.0 179.4531 -0.583 0.0396 -179.9965 -179.4688 0.5659 -0.0508 179.984 179.4694 -0.5628 0.0513 -179.9808 -179.4531 0.586 -0.0396 179.9994 179.4534 -0.5826 0.0399 -179.9961 -179.4623 0.5742 -0.046 179.9904 179.4631 -0.571 0.0468 -179.9873 0.0187 -179.9497 179.9797 0.0114 0.0225 -179.9468 179.9879 0.0186 0.0191 -179.9495 179.9801 0.0115 0.0208 -179.948 179.9845 0.0157 -0.0199 179.9499 -179.9838 -0.014 -0.0236 179.947 -179.9915 -0.0209 -0.0198 179.95 -179.9838 -0.014 -0.0223 179.9481 -179.9883 -0.0179 179.9885 0.0009 -0.0432 179.9691 179.9925 0.0052 -0.0383 179.9743 179.9886 0.0009 -0.0429 179.9694 179.9906 0.0035 -0.0407 179.9722 -179.9879 -0.0003 0.0424 -179.97 -179.992 -0.0046 0.0375 -179.9751 -179.9882 -0.0006 0.0422 -179.9702 -179.9899 -0.0028 0.0398 -179.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18979 LenP2D= 58999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.24D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00986 0.01010 0.01193 0.01493 0.01650 0.01676 0.01710 0.01717 0.01934 0.01984 0.02044 0.02046 0.02069 0.02078 0.02080 0.02086 0.02086 0.02088 0.02093 0.02100 0.02105 0.02107 0.02109 0.02112 0.02113 0.02114 0.02115 0.02119 0.02119 0.02119 0.02121 0.02124 0.02125 0.02125 0.02126 0.02126 0.02126 0.02128 0.02167 0.02271 0.02544 0.04426 0.14742 0.15123 0.15834 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.18186 0.19628 0.21518 0.21996 0.21999 0.21999 0.22335 0.22982 0.22984 0.22987 0.23996 0.24004 0.24005 0.24833 0.24974 0.24976 0.24980 0.24998 0.24999 0.24999 0.25001 0.25039 0.28168 0.32258 0.33620 0.34166 0.34228 0.34338 0.34847 0.34861 0.34875 0.34876 0.34877 0.34878 0.34880 0.34933 0.34933 0.34933 0.34934 0.34934 0.34934 0.34935 0.34938 0.36579 0.41356 0.41547 0.41650 0.41674 0.41757 0.41758 0.41760 0.42418 0.43803 0.44735 0.45192 0.45200 0.45425 0.45477 0.45480 0.45712 0.45746 0.45984 0.45989 0.46189 0.46203 0.46206 0.48794 0.49117 0.50124 0.56525 0.58423 0.58424 0.58426 RFO step: Lambda=-5.56629380D-08. 1 2 0.00062642 0.00000008 0.00000007 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 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.66283 2.66284 2.66284 2.66283 2.63302 2.83110 2.83106 2.83110 2.83104 2.69076 2.69031 2.69087 2.69047 2.69075 2.69031 2.69087 2.69047 2.66255 2.06794 2.66259 2.06787 2.66255 2.06795 2.66259 2.06787 2.66581 2.06929 2.66569 2.06926 2.66581 2.06930 2.66569 2.06926 2.65710 2.06677 2.65712 2.06680 2.65710 2.06677 2.65713 2.06680 2.65617 2.06696 2.65615 2.06694 2.65618 2.06696 2.65615 2.06694 2.13119 2.13150 2.02050 2.13121 2.13151 2.02046 2.10751 2.11201 2.06282 2.10867 2.11089 2.06283 2.10750 2.11200 2.06283 2.10869 2.11087 2.06283 2.11876 2.08201 2.08238 2.11855 2.08181 2.08279 2.11876 2.08202 2.08238 2.11855 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-0.00007 0.00008 0.00007 -0.00006 -0.00007 0.00008 0.00005 -0.00004 -0.00006 0.00006 0.00006 -0.00006 -0.00007 -0.00002 -0.00006 -0.00003 -0.00007 -0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 -0.00005 0.00000 -0.00004 0.00001 -0.00003 -0.00009 0.00004 -0.00006 0.00007 -0.00012 0.00004 -0.00011 0.00005 -0.00009 0.00004 -0.00006 0.00006 -0.00010 0.00004 -0.00009 0.00005 0.00005 -0.00007 0.00009 -0.00003 0.00008 -0.00008 0.00011 -0.00005 0.00006 -0.00006 0.00010 -0.00003 0.00007 -0.00008 0.00011 -0.00003 0.00012 0.00012 0.00012 0.00012 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 0.00009 0.00010 -0.00019 0.00006 0.00010 -0.00016 0.00007 -0.00009 0.00001 0.00005 -0.00007 0.00000 0.00007 -0.00008 0.00000 0.00005 -0.00006 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00017 -0.00017 -0.00016 -0.00016 -0.00001 0.00033 -0.00002 0.00032 0.00001 0.00033 0.00002 0.00034 -0.00009 0.00017 -0.00009 0.00017 -0.00022 0.00005 -0.00022 0.00005 0.00012 0.00025 -0.00021 -0.00008 -0.00012 -0.00026 0.00020 0.00006 0.00013 0.00031 -0.00018 -0.00001 -0.00013 -0.00029 0.00018 0.00002 0.00010 0.00019 -0.00015 -0.00005 -0.00008 -0.00024 0.00016 0.00000 0.00012 0.00025 -0.00014 -0.00001 -0.00011 -0.00029 0.00015 -0.00003 0.00011 0.00003 -0.00002 -0.00010 0.00010 0.00005 -0.00007 -0.00012 0.00008 0.00001 -0.00002 -0.00009 0.00007 0.00002 -0.00006 -0.00011 -0.00010 -0.00008 0.00004 0.00006 -0.00010 -0.00007 0.00006 0.00009 -0.00010 -0.00008 0.00006 0.00009 -0.00009 -0.00007 0.00009 0.00011 -0.00014 0.00000 -0.00007 0.00007 -0.00016 -0.00001 -0.00012 0.00004 -0.00013 -0.00001 -0.00006 0.00006 -0.00015 -0.00001 -0.00010 0.00004 0.00014 0.00000 0.00012 -0.00003 0.00016 0.00001 0.00013 -0.00002 0.00014 0.00002 0.00012 0.00000 0.00016 0.00002 0.00014 0.00000 2.66295 2.66296 2.66296 2.66295 2.63300 2.83113 2.83107 2.83113 2.83106 2.69076 2.69028 2.69088 2.69043 2.69076 2.69027 2.69088 2.69043 2.66251 2.06793 2.66255 2.06786 2.66251 2.06793 2.66255 2.06786 2.66581 2.06928 2.66569 2.06925 2.66581 2.06928 2.66569 2.06925 2.65708 2.06677 2.65711 2.06679 2.65708 2.06677 2.65711 2.06679 2.65612 2.06696 2.65609 2.06693 2.65612 2.06696 2.65609 2.06693 2.13128 2.13160 2.02031 2.13127 2.13161 2.02030 2.10758 2.11191 2.06283 2.10872 2.11083 2.06283 2.10757 2.11192 2.06283 2.10874 2.11081 2.06283 2.11875 2.08200 2.08240 2.11855 2.08180 2.08281 2.11875 2.08200 2.08240 2.11855 2.08179 2.08281 2.11796 2.08391 2.08129 2.11808 2.08376 2.08131 2.11795 2.08391 2.08129 2.11809 2.08376 2.08131 2.06325 2.12394 2.09598 2.06338 2.12387 2.09592 2.06325 2.12394 2.09599 2.06338 2.12387 2.09592 2.06288 2.12413 2.09617 2.06276 2.12420 2.09622 2.06288 2.12413 2.09617 2.06276 2.12420 2.09622 2.07147 2.07126 2.14041 2.07140 2.07127 2.14046 2.07147 2.07125 2.14041 2.07140 2.07128 2.14046 2.82950 -0.30990 -0.30990 2.83388 -0.77613 2.41092 2.36341 -0.73273 -0.77308 2.41244 2.37057 -0.72710 -0.77619 2.41086 2.36334 -0.73279 -0.77303 2.41247 2.37062 -0.72706 -3.11581 0.01698 -0.01842 3.11437 3.12353 -0.02618 0.02625 -3.12345 -3.11762 0.01545 -0.01877 3.11430 3.12550 -0.02462 0.02671 -3.12342 -3.11580 0.01699 -0.01841 3.11438 3.12352 -0.02619 0.02625 -3.12346 -3.11762 0.01545 -0.01875 3.11431 3.12551 -0.02462 0.02669 -3.12343 -0.00038 3.13629 -3.13317 0.00350 -0.00044 3.13639 -3.13350 0.00333 -0.00039 3.13629 -3.13318 0.00350 -0.00044 3.13639 -3.13351 0.00333 -0.01491 3.12865 3.13479 -0.00484 -0.01506 3.12838 3.13506 -0.00469 -0.01491 3.12865 3.13478 -0.00485 -0.01506 3.12838 3.13506 -0.00469 -3.13987 0.01253 0.00656 -3.12422 -3.13964 0.01291 0.00664 -3.12400 -3.13987 0.01253 0.00656 -3.12423 -3.13963 0.01291 0.00664 -3.12400 -3.13579 -0.00500 0.00387 3.13466 -3.13592 -0.00528 0.00386 3.13450 -3.13578 -0.00500 0.00388 3.13466 -3.13592 -0.00528 0.00386 3.13450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.002049 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.847041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 6 7 8 9 10 11 15 12 16 13 17 14 18 19 31 20 32 21 33 22 34 23 35 24 36 25 37 26 38 27 39 28 40 29 41 30 42 27 43 28 44 29 45 30 46 1.4091 1.4091 1.4091 1.4091 1.3933 1.4982 1.4981 1.4982 1.4981 1.4239 1.4237 1.4239 1.4237 1.4239 1.4236 1.4239 1.4237 1.409 1.0943 1.409 1.0943 1.409 1.0943 1.409 1.0943 1.4107 1.095 1.4106 1.095 1.4107 1.095 1.4106 1.095 1.4061 1.0937 1.4061 1.0937 1.4061 1.0937 1.4061 1.0937 1.4056 1.0938 1.4056 1.0938 1.4056 1.0938 1.4056 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 7 5 5 9 5 5 11 5 5 12 6 6 13 6 6 14 7 7 19 8 8 20 9 9 21 10 10 22 7 7 23 8 8 24 9 9 25 10 10 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 1 1 19 2 2 20 3 3 21 4 4 22 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 8 8 9 10 10 11 15 15 12 16 16 13 17 17 14 18 18 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 27 43 43 28 44 44 29 45 45 30 46 46 19 23 23 20 24 24 21 25 25 22 26 26 122.108 122.1258 115.7661 122.1091 122.1268 115.764 120.7514 121.0091 118.1907 120.8179 120.9452 118.1914 120.7507 121.0089 118.1914 120.8189 120.9439 118.1916 121.3961 119.2905 119.3115 121.3842 119.2787 119.3352 121.3958 119.2908 119.3115 121.3839 119.2783 119.336 121.3497 119.398 119.2507 121.3567 119.3896 119.252 121.3493 119.398 119.2512 121.3568 119.3895 119.252 118.2173 121.6911 120.091 118.2247 121.687 120.0878 118.2171 121.6911 120.0912 118.225 121.6868 120.0876 118.1969 121.7013 120.1016 118.1897 121.7064 120.1038 118.1969 121.7016 120.1014 118.1895 121.7062 120.1042 118.6885 118.6758 122.6329 118.6845 118.6764 122.6362 118.6887 118.6755 122.6331 118.6843 118.6768 122.6362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 15 15 5 5 11 11 5 5 16 16 5 5 12 12 6 6 17 17 6 6 13 13 6 6 18 18 6 6 14 14 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 9 10 9 10 11 15 11 15 12 16 12 16 13 17 13 17 14 18 14 18 19 31 19 31 23 35 23 35 20 32 20 32 24 36 24 36 21 33 21 33 25 37 25 37 22 34 22 34 26 38 26 38 27 39 27 39 28 40 28 40 29 41 29 41 30 42 30 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 1 23 1 23 2 24 2 24 3 25 3 25 4 26 4 26 1 19 1 19 2 20 2 20 3 21 3 21 4 22 4 162.1285 -17.7458 -17.747 162.3788 -44.4686 138.1166 135.4143 -42.0005 -44.2946 138.2035 135.8225 -41.6794 -44.4673 138.1229 135.4145 -41.9953 -44.2792 138.2213 135.8391 -41.6604 -178.5297 0.9586 -1.0436 178.4447 178.9719 -1.485 1.4926 -178.9643 -178.6339 0.8675 -1.0647 178.4367 179.0858 -1.394 1.5199 -178.96 -178.5277 0.9625 -1.0465 178.4437 178.9693 -1.4863 1.4948 -178.9607 -178.6332 0.8708 -1.0664 178.4375 179.0845 -1.3943 1.5209 -178.9579 -0.0281 179.6944 -179.5164 0.2062 -0.0309 179.699 -179.532 0.1979 -0.0265 179.6957 -179.5166 0.2056 -0.0295 179.7004 -179.5332 0.1968 -0.8482 179.2627 179.6079 -0.2812 -0.8573 179.2468 179.6219 -0.274 -0.8488 179.2625 179.6061 -0.2826 -0.8574 179.2472 179.6208 -0.2747 -179.893 0.7181 0.3798 -179.009 -179.8788 0.7404 0.3869 -178.994 -179.8939 0.7183 0.3793 -179.0085 -179.8793 0.74 0.3863 -178.9944 -179.6756 -0.2866 0.2153 179.6043 -179.684 -0.3031 0.2137 179.5945 -179.6753 -0.2874 0.2153 179.6032 -179.6841 -0.3033 0.2131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 388.2718127999997 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.346676 0.000000 11.944324 7.436662 0.000000 7.436804 11.943969 9.346385 0.000000 5.578173 5.578188 6.412676 6.412348 0.000000 6.412645 6.412275 5.578170 5.578199 1.345195 0.000000 4.095196 6.331652 7.875583 6.221135 1.483016 2.483391 0.000000 6.331449 4.095164 6.221604 7.875321 1.483061 2.483289 2.494794 0.000000 7.875578 6.221043 4.095182 6.331548 2.483428 1.483027 3.863134 2.949498 0.000000 6.221515 7.875261 6.331418 4.095173 2.483284 1.483063 2.949432 3.863007 2.494782 0.000000 3.608336 6.875657 8.654019 6.374325 2.498641 3.352454 1.404163 3.333828 4.697653 3.594986 0.000000 6.875459 3.608307 6.374808 8.653800 2.498679 3.352338 3.333872 1.404150 3.595007 4.697546 4.400543 0.000000 8.654079 6.374551 3.608313 6.875279 3.352629 2.498662 4.697764 3.595315 1.404156 3.333688 5.217525 4.441326 0.000000 6.374477 8.653698 6.875567 3.608324 3.352232 2.498670 3.594762 4.697466 3.333937 1.404153 4.440831 5.217267 4.400473 0.000000 3.608336 6.873780 8.654220 6.377061 2.498620 3.353319 1.404168 3.332773 4.698214 3.596861 2.436036 3.663379 5.758622 3.715359 0.000000 6.873490 3.608302 6.377527 8.653918 2.498652 3.353163 3.332772 1.404167 3.596833 4.698035 3.663314 2.436021 3.715914 5.758317 4.398169 0.000000 8.654179 6.376641 3.608307 6.873871 3.353234 2.498630 4.698131 3.596698 1.404171 3.332895 5.758466 3.715374 2.436020 3.663644 5.218300 4.444663 0.000000 6.377669 8.653895 6.873263 3.608322 3.353259 2.498654 3.596959 4.698106 3.332648 1.404163 3.715750 5.758439 3.662983 2.436030 4.445020 5.218195 4.398180 0.000000 2.347820 7.849037 10.030042 6.670985 3.783503 4.622677 2.429303 4.568753 6.028268 4.622409 1.396523 5.471261 6.589232 5.235323 2.817993 4.891473 7.029318 4.631021 0.000000 7.848921 2.347809 6.671247 10.029780 3.783534 4.622439 4.568884 2.429286 4.622197 6.028073 5.471360 1.396509 5.235649 6.588929 4.891661 2.817979 4.630308 7.029185 6.485843 0.000000 10.030092 6.671179 2.347811 7.848616 4.622811 3.783515 6.028354 4.622692 2.429297 4.568638 6.589229 5.235825 1.396511 5.471239 7.029443 4.631119 2.817977 4.891143 7.969526 5.791433 0.000000 6.671010 10.029711 7.848910 2.347817 4.622398 3.783533 4.622062 6.028039 4.568887 2.429290 5.235210 6.588958 5.471172 1.396517 4.630448 7.029113 4.891878 2.817991 5.790977 7.969219 6.485681 0.000000 2.347822 7.847385 10.030214 6.673612 3.783487 4.623305 2.429306 4.567978 6.028705 4.623873 2.817993 4.892204 7.029487 4.629799 1.396520 5.468730 6.589801 5.239693 2.459248 6.000130 8.340596 5.245194 0.000000 7.847179 2.347814 6.673857 10.029870 3.783506 4.623031 4.568069 2.429288 4.623617 6.028445 4.892252 2.817978 4.630130 7.029138 5.468850 1.396497 5.239025 6.589588 6.000054 2.459249 5.245670 8.340231 6.483196 0.000000 10.030168 6.673186 2.347815 7.847368 4.623244 3.783485 6.028632 4.623766 2.429299 4.568048 7.029350 4.629896 2.817977 4.892430 6.589788 5.239358 1.396500 5.468662 8.340481 5.245129 2.459244 6.000293 7.969948 5.795129 0.000000 6.674071 10.029875 7.846878 2.347820 4.623140 3.783517 4.623774 6.028534 4.567937 2.429291 4.629980 7.029270 4.891864 2.817990 5.239464 6.589623 5.468879 1.396511 5.245584 8.340320 5.999635 2.459254 5.795569 7.969701 6.483122 0.000000 1.334637 8.262609 10.616071 6.797809 4.243541 5.103502 2.760560 5.036551 6.556675 5.024244 2.394793 5.639500 7.348002 5.283760 2.394793 5.637670 7.348158 5.286843 1.398133 6.681849 8.716379 5.768598 1.398135 6.680288 8.716500 5.771432 0.000000 8.262506 1.334633 6.797920 10.615744 4.243559 5.103190 5.036701 2.760531 5.023903 6.556405 5.639625 2.394766 5.283992 7.347647 5.637878 2.394767 5.285997 7.347938 6.681871 1.398125 5.768958 8.716019 6.680388 1.398137 5.770803 8.716258 7.113609 0.000000 10.616073 6.797682 1.334631 8.262361 5.103538 4.243543 6.556682 5.024336 2.760550 5.036525 7.347934 5.284089 2.394773 5.639603 7.348211 5.286704 2.394772 5.637460 8.716323 5.768824 1.398126 6.681841 8.716555 5.771229 1.398136 6.680020 9.289650 5.974300 0.000000 6.797962 10.615723 8.262298 1.334637 5.103240 4.243566 5.023946 6.556446 5.036618 2.760536 5.283710 7.347738 5.639298 2.394780 5.286351 7.347933 5.637988 2.394781 5.768702 8.716073 6.681527 1.398131 5.771132 8.716227 6.680407 1.398137 5.974339 9.289332 7.113428 0.000000 4.497585 6.775778 8.309101 6.584093 2.706937 3.392799 2.164249 3.396909 4.551068 3.722298 1.089443 4.666456 4.775713 4.821937 3.421405 3.353913 5.773201 3.570533 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3.435988 4.420121 5.169141 3.214176 2.166174 6.475036 5.783348 4.144642 3.925103 5.818079 6.359187 4.019859 3.408737 6.679875 6.585704 4.394668 0.000000 8.058891 4.583857 5.568613 7.939645 2.746821 2.878805 4.026157 2.179248 2.788653 4.045576 5.251084 1.094270 3.360197 4.466988 4.428499 3.435997 3.210839 5.170069 6.479887 2.166421 4.143964 5.797005 5.827432 3.925313 4.017086 6.363458 6.687580 3.408958 4.393182 6.595404 5.424765 0.000000 7.928791 5.569640 4.583658 8.050390 2.878060 2.745624 4.040822 2.790570 2.179358 4.021762 4.454362 3.361144 1.094310 5.248317 5.169170 3.213791 3.435991 4.420132 5.783384 4.144789 2.166178 6.474996 6.359236 4.019514 3.925105 5.818080 6.585755 4.394565 3.408738 6.679855 4.017259 3.713910 0.000000 5.567863 7.939725 8.059177 4.583864 2.878656 2.746828 2.788193 4.045537 4.026311 2.179246 3.359633 4.467000 5.251146 1.094272 3.210282 5.170061 4.428825 3.435998 4.143283 5.797056 6.480028 2.166430 4.016406 6.363490 5.827779 3.925321 4.392454 6.595459 6.687837 3.408969 3.713488 4.033988 5.424701 0.000000 4.584545 5.643597 8.996240 7.827504 2.752984 3.975359 2.180903 2.777540 5.138752 4.617269 3.437491 3.504611 5.683597 4.324077 1.095024 3.041461 6.114067 5.976811 3.925993 4.296737 6.970735 5.483333 2.167653 3.931745 7.327298 6.872994 3.409679 4.452451 7.667175 6.632016 4.343757 3.909411 5.330594 3.465341 0.000000 5.630546 4.584474 7.829786 8.989847 2.751564 3.974967 2.770970 2.180872 4.618379 5.136244 3.493593 3.437541 4.326588 5.679169 3.036252 1.095006 5.977288 6.111803 4.283570 3.925854 5.485961 6.965046 3.923014 2.167596 6.873957 7.323379 4.440181 3.409545 6.633971 7.661692 3.899203 4.343637 3.468974 5.325933 3.154287 0.000000 8.996136 7.827592 4.584549 5.643343 3.975398 2.752976 5.138745 4.617351 2.180900 2.777425 5.683546 4.324309 3.437491 3.504778 6.114047 5.976788 1.095025 3.040915 6.970653 5.483536 3.926000 4.296795 7.327241 6.872983 2.167659 3.931226 7.667097 6.632099 3.409685 4.452211 5.330553 3.465769 4.343756 3.909832 6.117288 6.500919 0.000000 7.830219 8.989719 5.629890 4.584477 3.975070 2.751528 4.618643 5.136260 2.770640 2.180871 4.327044 5.679141 3.493379 3.437542 5.977492 6.111782 3.035543 1.095008 5.486457 6.964969 4.283194 3.925852 6.874241 7.323302 3.922230 2.167596 6.634379 7.661593 4.439557 3.409545 3.469550 5.325954 3.899244 4.343634 6.501015 6.116473 3.153507 0.000000 2.646795 9.570645 10.446351 6.235897 4.729553 5.188605 3.468805 5.847818 6.497915 4.849798 2.190977 7.155065 6.922348 4.784331 3.924408 5.906798 7.580100 5.251601 1.093690 8.278562 8.264573 5.111363 3.448717 7.219112 8.831670 5.547398 2.171464 8.275238 9.101576 5.459738 2.519357 7.424285 6.367331 4.926393 5.019339 5.116274 7.587116 5.703600 0.000000 9.577914 2.646674 6.234805 10.457703 4.730379 5.189252 5.851139 3.468758 4.848359 6.502020 7.154904 2.190964 4.784074 6.934837 5.916325 3.924293 5.248641 7.579875 8.280503 1.093701 5.111038 8.278803 7.229364 3.448725 5.544536 8.834898 8.281688 2.171449 5.458297 9.111215 7.420415 2.519692 4.927381 6.384340 5.130385 5.019208 5.700080 7.580699 9.272447 0.000000 10.446409 6.235854 2.646801 9.570525 5.188608 4.729544 6.497920 4.849806 3.468801 5.847770 6.922347 4.784688 2.190980 7.155087 7.580163 5.251249 3.924413 5.906623 8.264588 5.111694 1.093690 8.278546 8.831743 5.547041 3.448720 7.218925 9.101628 5.459703 2.171465 8.275132 6.367293 4.927051 2.519362 7.424380 7.587215 5.703020 5.019345 5.115995 8.780493 5.483522 0.000000 6.234125 10.457784 9.578046 2.646668 5.189190 4.730379 4.848127 6.502018 5.851208 3.468754 4.783709 6.934822 7.154915 2.190963 5.248298 7.579936 5.916475 3.924290 5.110510 8.278820 8.280555 1.093701 5.544031 8.834981 7.229531 3.448727 5.457713 9.111274 8.281804 2.171450 4.927111 6.384276 7.420366 2.519704 5.699795 7.580788 5.130580 5.019206 5.482960 8.799227 9.272474 0.000000 2.646270 7.669727 11.278179 8.300394 4.734250 5.865836 3.469676 5.078279 7.230334 6.079912 3.924424 5.998534 7.771886 5.493544 2.192729 4.970223 8.249864 7.270288 3.449002 6.720526 9.136620 6.233142 1.093789 5.819724 9.549753 7.854207 2.171218 6.620021 9.911973 7.368305 5.018637 6.402282 7.271075 4.732339 2.520651 4.585169 8.153298 7.915919 4.337254 7.571699 9.704913 6.171807 0.000000 7.660192 2.646302 8.302411 11.275753 4.733535 5.865716 5.074988 3.469784 6.080438 7.229475 5.989355 3.924658 5.495652 7.772456 4.970964 2.192714 7.269957 8.247215 6.709651 3.449032 6.235544 9.136410 5.817213 1.093776 7.854386 9.546691 6.611968 2.171217 7.369807 9.909980 6.391341 5.018835 4.735575 7.273309 4.592414 2.520676 7.914912 8.149509 7.558118 4.337243 6.175226 9.705632 6.127657 0.000000 11.278115 8.300505 2.646260 7.669423 5.865883 4.734246 7.230345 6.080007 3.469671 5.078180 7.771845 5.493907 3.924425 5.998700 8.249893 7.270185 2.192732 4.969680 9.136555 6.233486 3.449003 6.720591 9.549750 7.854118 1.093789 5.819150 9.911933 7.368409 2.171216 6.619759 7.271020 4.733001 5.018639 6.402709 8.153364 7.915677 2.520665 4.584295 9.704821 6.172343 4.337254 7.571920 10.378600 8.841328 0.000000 8.302811 11.275664 7.659565 2.646314 5.865801 4.733507 6.080662 7.229502 5.074760 3.469782 5.496034 7.772411 5.989179 3.924664 7.270122 8.247254 4.970415 2.192711 6.235997 9.136330 6.709329 3.449037 7.854626 9.546680 5.816539 1.093776 7.370176 9.909917 6.611425 2.171222 4.736041 7.273265 6.391351 5.018843 7.914974 8.149598 4.591739 2.520673 6.175785 9.705516 7.557855 4.337249 8.841526 10.374488 6.126829 0.000000 0.1576467 0.1245185 0.0759575 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= 304 305 306 308 312 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18789 LenP2D= 58381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.18D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 314 316 316 316 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1397.61507472318 -1397.69713666984 -0.082061946665 -1397.86951030719 -0.172373637350 -1397.32386748701 0.545642820180 -1397.93670040705 -0.612832920044 -1397.98759428647 -0.050893879419 -1397.98809584399 -0.000501557517 -1397.98813373613 -0.000037892141 -1397.98774190356 0.000391832575 -1397.98775841052 -0.000016506960 -1397.98775539133 0.000003019190 -1397.98775954935 -0.000004158022 -1397.98775970917 -0.000000159826 -1397.98775971471 -0.000000005536 -1397.98775971508 -0.000000000367 -1397.98775971512 -0.000000000042 -1397.98775972 16 1.392828138934e+03 -8.681331002938e+03 3.185306200154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61044165e-05 7.57286504e-05 -6.27970692e-06 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 9 9 9 9 6 6 6 6 6 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 0.050362372 0.031917928 -0.000000819 -0.049413508 0.033358221 0.000005866 -0.050366033 -0.031922518 -0.000005631 0.049406735 -0.033360877 0.000003249 0.000137981 0.010398894 -0.000001109 -0.000142291 -0.010403069 0.000003534 -0.002853197 -0.006706089 0.000007397 0.002671730 -0.006853772 -0.000004949 0.002855744 0.006712150 0.000004302 -0.002673758 0.006856523 -0.000007086 -0.001816333 -0.000271463 0.003710482 0.001798956 -0.000313853 -0.003735760 0.001833461 0.000279724 0.003725577 -0.001786503 0.000308601 -0.003728433 -0.001830889 -0.000255487 -0.003704144 0.001822177 -0.000305645 0.003724531 0.001852976 0.000273216 -0.003716232 -0.001806738 0.000293249 0.003720447 0.000801772 0.000808957 0.004246630 -0.000750756 0.000815522 -0.004246974 -0.000804334 -0.000812888 0.004247871 0.000749420 -0.000810461 -0.004243738 0.000794209 0.000816296 -0.004247862 -0.000750331 0.000825639 0.004243703 -0.000805409 -0.000821844 -0.004245901 0.000742983 -0.000820266 0.004243692 -0.032167008 -0.020296820 0.000002762 0.031561357 -0.021171092 -0.000002169 0.032164923 0.020297016 0.000002217 -0.031561302 0.021173809 -0.000003565 -0.001688885 -0.001290025 0.003154532 0.001644458 -0.001351882 -0.003141788 0.001682938 0.001285638 0.003146238 -0.001649380 0.001352312 -0.003145569 -0.001693816 -0.001281187 -0.003157104 0.001648208 -0.001343443 0.003144272 0.001687513 0.001278506 -0.003147982 -0.001653107 0.001342218 0.003147965 0.003576982 0.002107009 0.001331243 -0.003520768 0.002214783 -0.001336368 -0.003579383 -0.002109155 0.001333193 0.003519586 -0.002213800 -0.001335841 0.003575896 0.002109468 -0.001332333 -0.003518820 0.002216438 0.001338426 -0.003577546 -0.002110190 -0.001334277 0.003517717 -0.002216292 0.001337507 0.050366033 0.012333649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.02938019606 -1398.02939365291 -0.000013456848 -1398.02939363241 0.000000020501 -1398.02939369424 -0.000000061828 -1398.02939369856 -0.000000004324 -1398.02939369967 -0.000000001105 -1398.02939369974 -0.000000000069 -1398.02939369983 -0.000000000098 -1398.02939370 8 1.391128218745e+03 -8.615344255616e+03 3.153177883765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.687652 22.756228 22.757363 22.760948 22.765204 22.790326 52.984837 52.984971 52.986319 52.987192 37.167890 37.167890 37.167890 37.167891 15.957475 15.957606 15.957473 15.957648 15.953445 15.954288 15.952791 15.953094 15.953735 15.955223 15.954014 15.954264 15.954017 15.954395 15.953705 15.954066 15.953721 15.954203 15.954472 15.954471 15.954460 15.954458 15.954379 15.954383 15.954391 15.954397 3.671927 3.671926 3.671926 3.671924 1.482404 1.538131 1.547341 1.572321 1.626529 1.703789 1.641071 1.610178 1.622232 1.639325 1.772118 1.883602 1.865657 1.820459 1.474453 1.541238 1.471385 1.535823 1.777297 1.801862 1.704890 1.243667 1.388216 1.801043 1.834497 2.444352 2.054626 1.686190 1.531752 1.558146 1.610694 1.596276 1.568711 1.315367 1.333005 1.479619 1.594624 1.341015 1.671902 1.225238 1.569423 2.098134 1.728377 1.654943 2.005154 1.789106 1.788069 1.798612 2.126507 1.954794 2.219203 1.895677 1.682524 1.568179 1.959701 1.601992 1.912130 2.207871 2.204888 2.066384 2.052389 1.541626 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57.402699 57.400171 57.392355 57.397436 57.402078 57.402522 57.401667 57.379662 57.385871 57.379259 57.385430 57.402398 135.434764 135.434612 135.434421 135.434400 1.391128218745D+03 PT31296.100S 2018-03-24T08:55:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F C C C C C 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 -0.171014 -0.171012 -0.171011 -0.171014 -0.032134 -0.032116 0.385126 0.384993 0.385113 0.384986 -0.340371 -0.340340 -0.340373 -0.340324 -0.340589 -0.340515 -0.340552 -0.340525 -0.412363 -0.412353 -0.412376 -0.412345 -0.412325 -0.412308 -0.412332 -0.412311 0.332976 0.332953 0.332975 0.332952 0.229232 0.229257 0.229223 0.229259 0.229295 0.229307 0.229280 0.229314 0.258045 0.258047 0.258049 0.258045 0.258043 0.258044 0.258047 0.258042 0.00000 -10.00049 -10.00046 -10.00046 -9.93712 -9.93675 -9.93580 -9.93579 -9.93577 -9.93576 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126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13099 0.86132 1.02600 0.91655 1.18706 1.32302 1.40590 0.39348 0.45870 0.49919 1.13099 0.86132 1.02600 0.91655 1.19483 1.31505 1.40611 0.39738 0.45460 0.49939 1.13099 0.86132 1.02600 0.91655 1.18708 1.32304 1.40587 0.39349 0.45870 0.49918 1.13099 0.86132 1.02600 0.91655 1.19484 1.31502 1.40613 0.39738 0.45459 0.49940 1.17434 0.81376 0.74231 0.47615 0.88344 0.91527 0.79397 -0.11576 -0.06222 0.25701 1.17434 0.81376 0.74231 0.47612 0.88344 0.91528 0.79396 -0.11578 -0.06225 0.25701 1.17435 0.81379 0.74396 0.52203 0.87650 0.87094 0.85362 -0.04165 -0.02663 -0.05971 1.17435 0.81379 0.74400 0.52168 0.87517 0.87273 0.85309 -0.03829 -0.03216 -0.05810 1.17435 0.81379 0.74396 0.52203 0.87650 0.87099 0.85358 -0.04163 -0.02681 -0.05953 1.17435 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0.86245 0.86998 0.16638 0.09958 0.18440 1.17434 0.81412 0.74899 0.55100 0.88159 0.89443 0.85717 0.09811 0.20325 0.15137 1.17434 0.81412 0.74898 0.55111 0.87904 0.89747 0.85674 0.09868 0.20171 0.15245 1.17434 0.81412 0.74899 0.55100 0.88158 0.89449 0.85711 0.09811 0.20323 0.15140 1.17434 0.81412 0.74898 0.55112 0.87904 0.89746 0.85674 0.09866 0.20172 0.15248 1.17455 0.81397 0.78133 0.33863 0.73118 0.84247 0.90606 0.04666 0.03341 0.02110 1.17455 0.81397 0.78133 0.33865 0.73674 0.83719 0.90579 0.04792 0.03098 0.02222 1.17455 0.81397 0.78133 0.33863 0.73119 0.84253 0.90599 0.04666 0.03330 0.02122 1.17455 0.81397 0.78133 0.33865 0.73676 0.83715 0.90580 0.04789 0.03101 0.02221 0.51521 0.22301 0.51522 0.22303 0.51521 0.22301 0.51522 0.22302 0.51446 0.22278 0.51447 0.22274 0.51446 0.22277 0.51447 0.22273 0.50945 0.23193 0.50945 0.23196 0.50945 0.23193 0.50945 0.23196 0.50948 0.23294 0.50949 0.23292 0.50948 0.23294 0.50949 0.23292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F C C C C C 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 -0.202216 -0.202220 -0.202218 -0.202218 0.121724 0.121807 0.272794 0.273738 0.272773 0.273716 -0.362590 -0.362571 -0.362585 -0.362560 -0.371531 -0.371099 -0.371516 -0.371084 -0.374824 -0.374994 -0.374831 -0.375007 -0.374359 -0.374650 -0.374376 -0.374675 0.310644 0.310672 0.310648 0.310673 0.261781 0.261747 0.261776 0.261760 0.262757 0.262787 0.262771 0.262803 0.258620 0.258587 0.258620 0.258587 0.257580 0.257588 0.257582 0.257589 0.00000 -1.58285645e-06 1.47028819e-05 -3.50802664e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0089 0.0089 -203.9930 -180.7218 -158.8658 0.3927 -0.0009 0.0045 -22.7995 0.4717 22.3277 0.3927 -0.0009 0.0045 -0.5674 -0.2306 0.0341 -0.1907 -0.0767 -1.9430 -0.1341 -0.0551 1.2529 -51.1485 -9671.8595 -6969.2767 -945.2825 -1.8671 -0.0154 44.0565 0.6495 0.0316 0.5966 -3309.7738 -1441.9180 -1281.7032 0.2910 -0.0532 2.4033 0 -1398.0293937 7.201E-9 1.491E-5 -16.950842,0.3507149,16.6001272,0.2919858,-0.0006989,0.0033747 C01 [X(C26H16F4)] -0.0000016 0.0000147 -0.003508 @ 0.000022123 0.000015524 0.000008205 -0.000019951 0.000017121 -0.000008660 -0.000021331 -0.000014253 0.000008042 0.000020790 -0.000018007 -0.000008388 -0.000011309 -0.000029293 -0.000003135 0.000009203 0.000027924 -0.000003527 0.000011372 0.000017814 -0.000008322 0.000002559 0.000018977 0.000017089 -0.000007307 -0.000012207 -0.000006204 -0.000001529 -0.000020543 0.000014556 0.000017993 0.000023766 0.000019006 -0.000017411 0.000025469 -0.000020030 -0.000024451 -0.000021308 0.000015893 0.000020949 -0.000025147 -0.000019837 -0.000025249 -0.000009980 0.000025726 0.000022974 -0.000011419 -0.000029070 0.000019936 0.000008911 0.000023135 -0.000020004 0.000011283 -0.000027044 -0.000011605 -0.000013568 -0.000003434 0.000013305 -0.000015257 0.000001013 0.000013172 0.000014148 -0.000003358 -0.000013828 0.000015615 0.000000063 0.000014179 -0.000000806 0.000005307 -0.000015316 -0.000002093 -0.000006791 -0.000014207 0.000001150 0.000005518 0.000015879 0.000001838 -0.000007360 -0.000040864 -0.000018996 -0.000022873 0.000039634 -0.000015585 0.000025516 0.000040110 0.000016842 -0.000022447 -0.000041155 0.000016690 0.000026440 0.000000116 0.000003759 -0.000004461 -0.000000581 0.000000231 0.000005303 -0.000000255 -0.000005343 -0.000004662 0.000001538 -0.000004233 0.000004659 0.000005377 0.000000355 0.000000263 -0.000005024 0.000000110 0.000000832 -0.000007950 0.000000262 -0.000000483 0.000007696 0.000000595 0.000001111 0.000000770 0.000002483 -0.000001263 -0.000001095 0.000003197 0.000001804 -0.000000828 -0.000002764 -0.000001022 0.000000770 -0.000003640 0.000001629 0.000002992 -0.000001277 0.000001222 -0.000000603 -0.000000451 -0.000000409 -0.000002707 0.000001520 0.000001062 0.000001121 0.000000587 -0.000000615 388.2718127999997 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000280922 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C26H16F4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 388.2718127999997 0 1 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22684.inp" -scrdir="/scratch/" chk=000280922-Freq.chk nprocshared=4 mem=3GB #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 000280922 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 19 19 19 19 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000050 0.000020 0.020385 0.006065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.163343e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2673.0087896114 332 784 332 104 104 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2718127999997 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.637039 0.000000 12.142727 7.739916 0.000000 7.739848 12.147851 9.636791 0.000000 5.722658 5.722648 6.579727 6.579807 0.000000 6.579698 6.579787 5.722647 5.722632 1.393333 0.000000 4.224761 6.504195 8.015835 6.409276 1.498154 2.530780 0.000000 6.503858 4.224729 6.410083 8.017458 1.498136 2.530980 2.537751 0.000000 8.015824 6.409245 4.224752 6.504116 2.530792 1.498153 3.898961 3.011875 0.000000 6.410017 8.017439 6.503774 4.224724 2.530983 1.498124 3.011865 3.899755 2.537712 0.000000 3.700553 7.694145 8.515327 5.905404 2.540352 3.103363 1.423887 3.734839 4.450765 3.128289 0.000000 7.699116 3.700615 5.905189 8.522649 2.541223 3.103972 3.737692 1.423944 3.127241 4.453945 5.003569 0.000000 8.515354 5.905361 3.700557 7.694062 3.103359 2.540340 4.450762 3.128285 1.423883 3.734797 4.934903 3.322141 0.000000 5.904775 8.522691 7.699214 3.700613 3.103912 2.541226 3.127033 4.453938 3.737757 1.423945 3.321851 4.944097 5.003581 0.000000 3.701533 6.373025 9.091338 7.206594 2.543389 3.722882 1.423652 3.028699 5.046985 4.172419 2.443254 4.054043 5.598493 3.901294 0.000000 6.366372 3.701410 7.208415 9.089315 2.542643 3.722871 3.025465 1.423735 4.173135 5.046245 4.046604 2.443384 3.903516 5.598433 3.249549 0.000000 9.091279 7.206641 3.701533 6.372827 3.722914 2.543382 5.046985 4.172482 1.423648 3.028609 5.598463 3.901570 2.443257 4.054171 6.110828 5.434560 0.000000 7.208645 9.089241 6.365972 3.701409 3.722937 2.542616 4.173301 5.046258 3.025265 1.423733 3.903804 5.598412 4.046468 2.443385 5.434660 6.109098 3.249102 0.000000 2.421757 8.617896 9.916053 6.261402 3.840470 4.476262 2.470402 4.904266 5.853580 4.307469 1.408960 6.189335 6.325858 4.184563 2.830998 4.998502 6.964843 4.982014 0.000000 8.622327 2.421718 6.261117 9.924080 3.841007 4.476721 4.906520 2.470329 4.306404 5.856608 6.187794 1.408983 4.184827 6.335630 5.006596 2.830875 4.979654 6.964153 7.296360 0.000000 9.916084 6.261383 2.421760 8.617762 4.476271 3.840461 5.853585 4.307490 2.470397 4.904211 6.325851 4.184925 1.408962 6.189378 6.964893 4.981717 2.831004 4.998275 7.711093 4.743233 0.000000 6.260708 9.924122 8.622347 2.421715 4.476684 3.841000 4.306262 5.856610 4.906542 2.470324 4.184603 6.335612 6.187776 1.408982 4.979426 6.964202 5.006639 2.830871 4.742913 7.721847 7.296356 0.000000 2.421176 7.455961 10.421333 7.505506 3.843804 4.929908 2.471136 4.388633 6.323716 5.120853 2.830857 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6.475036 5.783349 4.144641 3.925103 5.818079 6.359187 4.019859 3.408737 6.679875 6.585704 4.394667 0.000000 8.058891 4.583857 5.568612 7.939644 2.746821 2.878805 4.026158 2.179249 2.788653 4.045576 5.251084 1.094270 3.360197 4.466987 4.428499 3.435998 3.210838 5.170068 6.479888 2.166421 4.143964 5.797005 5.827432 3.925313 4.017086 6.363458 6.687579 3.408958 4.393182 6.595404 5.424765 0.000000 7.928791 5.569640 4.583658 8.050389 2.878060 2.745624 4.040822 2.790570 2.179358 4.021762 4.454362 3.361144 1.094310 5.248317 5.169170 3.213792 3.435990 4.420132 5.783384 4.144789 2.166179 6.474995 6.359236 4.019515 3.925105 5.818081 6.585755 4.394566 3.408738 6.679854 4.017259 3.713910 0.000000 5.567863 7.939724 8.059178 4.583864 2.878656 2.746828 2.788193 4.045537 4.026311 2.179246 3.359633 4.467000 5.251146 1.094272 3.210281 5.170062 4.428825 3.435997 4.143283 5.797056 6.480028 2.166430 4.016405 6.363490 5.827780 3.925321 4.392454 6.595459 6.687837 3.408969 3.713487 4.033988 5.424701 0.000000 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4.584476 3.975069 2.751528 4.618643 5.136260 2.770640 2.180871 4.327044 5.679140 3.493379 3.437542 5.977491 6.111782 3.035543 1.095008 5.486457 6.964969 4.283194 3.925851 6.874240 7.323302 3.922230 2.167596 6.634379 7.661593 4.439557 3.409545 3.469550 5.325953 3.899244 4.343634 6.501014 6.116472 3.153506 0.000000 2.646795 9.570645 10.446351 6.235897 4.729553 5.188605 3.468805 5.847818 6.497914 4.849798 2.190978 7.155064 6.922348 4.784332 3.924408 5.906798 7.580100 5.251600 1.093690 8.278563 8.264573 5.111363 3.448717 7.219112 8.831670 5.547398 2.171464 8.275238 9.101576 5.459738 2.519357 7.424285 6.367331 4.926392 5.019339 5.116274 7.587116 5.703599 0.000000 9.577914 2.646674 6.234805 10.457704 4.730380 5.189252 5.851140 3.468759 4.848360 6.502021 7.154904 2.190965 4.784074 6.934838 5.916326 3.924293 5.248641 7.579875 8.280504 1.093701 5.111039 8.278804 7.229364 3.448726 5.544536 8.834899 8.281689 2.171449 5.458298 9.111215 7.420416 2.519693 4.927382 6.384340 5.130385 5.019209 5.700081 7.580699 9.272448 0.000000 10.446409 6.235854 2.646801 9.570524 5.188608 4.729543 6.497920 4.849805 3.468801 5.847770 6.922347 4.784688 2.190980 7.155087 7.580163 5.251249 3.924412 5.906622 8.264588 5.111694 1.093689 8.278546 8.831743 5.547041 3.448720 7.218925 9.101627 5.459703 2.171465 8.275132 6.367293 4.927051 2.519362 7.424380 7.587214 5.703019 5.019345 5.115995 8.780493 5.483522 0.000000 6.234125 10.457784 9.578045 2.646668 5.189189 4.730378 4.848127 6.502018 5.851207 3.468753 4.783708 6.934821 7.154914 2.190962 5.248297 7.579936 5.916474 3.924289 5.110510 8.278820 8.280555 1.093701 5.544030 8.834980 7.229531 3.448726 5.457712 9.111274 8.281803 2.171449 4.927110 6.384275 7.420365 2.519703 5.699795 7.580788 5.130580 5.019205 5.482959 8.799227 9.272473 0.000000 2.646269 7.669727 11.278179 8.300393 4.734250 5.865837 3.469676 5.078279 7.230334 6.079912 3.924423 5.998535 7.771885 5.493544 2.192729 4.970223 8.249864 7.270287 3.449002 6.720527 9.136620 6.233141 1.093789 5.819724 9.549753 7.854207 2.171217 6.620022 9.911973 7.368304 5.018637 6.402283 7.271075 4.732338 2.520652 4.585169 8.153298 7.915919 4.337254 7.571700 9.704913 6.171806 0.000000 7.660192 2.646302 8.302411 11.275753 4.733535 5.865717 5.074988 3.469784 6.080438 7.229476 5.989355 3.924658 5.495652 7.772456 4.970964 2.192713 7.269957 8.247215 6.709652 3.449032 6.235544 9.136410 5.817213 1.093776 7.854386 9.546691 6.611968 2.171218 7.369808 9.909980 6.391342 5.018835 4.735576 7.273309 4.592413 2.520676 7.914912 8.149509 7.558117 4.337244 6.175227 9.705631 6.127658 0.000000 11.278115 8.300505 2.646259 7.669423 5.865883 4.734245 7.230346 6.080007 3.469671 5.078181 7.771845 5.493907 3.924425 5.998699 8.249893 7.270186 2.192733 4.969681 9.136556 6.233487 3.449003 6.720591 9.549750 7.854119 1.093790 5.819151 9.911933 7.368409 2.171215 6.619759 7.271020 4.733001 5.018639 6.402709 8.153365 7.915677 2.520665 4.584295 9.704821 6.172344 4.337253 7.571920 10.378600 8.841328 0.000000 8.302812 11.275664 7.659565 2.646314 5.865801 4.733507 6.080663 7.229503 5.074760 3.469782 5.496034 7.772411 5.989180 3.924664 7.270123 8.247255 4.970415 2.192712 6.235997 9.136331 6.709330 3.449037 7.854626 9.546681 5.816539 1.093776 7.370176 9.909917 6.611425 2.171222 4.736041 7.273265 6.391352 5.018843 7.914974 8.149599 4.591739 2.520674 6.175785 9.705517 7.557855 4.337248 8.841526 10.374488 6.126829 0.000000 C26H16F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2718127999997 AuxInfo=1/0/N:11,15,12,16,13,17,14,18,19,23,20,24,21,25,22,26,7,8,9,10,27,28,29,30,5,6,1,2,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:46FFFFC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8;s9;s10;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s19s23;s2s20s24;s3s21s25;s4s22s26;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1576467 0.1245185 0.0759575 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= 22578 NPrTT= 118048 LenC2= 18789 LenP2D= 58381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.18D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 314 316 316 316 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1397.70268122128 -1397.81852288548 -0.115841664196 -1397.91694771188 -0.098424826404 -1397.14412634333 0.772821368552 -1397.94588791892 -0.801761575592 -1398.02976140536 -0.083873486435 -1398.02993856072 -0.000177155365 -1398.02998545682 -0.000046896095 -1398.02998423519 0.000001221623 -1398.02935261471 0.000631620486 -1398.02939175518 -0.000039140470 -1398.02939158373 0.000000171448 -1398.02939180147 -0.000000217737 -1398.02939181291 -0.000000011446 -1398.02939181744 -0.000000004524 -1398.02939181749 -0.000000000051 -1398.02939181744 0.000000000048 -1398.02939182 17 1.391128228258e+03 -8.615344301770e+03 3.153177892084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.13D+03 2.61D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.10D+02 3.35D+00. 138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.35D+00 8.39D-02. 138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.15D-03 2.78D-03. 117 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 2.09D-07 3.28D-05. 22 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.34D-11 3.00D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 6.79D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 694 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.503 -0.119 353.845 0.003 -0.001 191.457 675.326 -0.322 716.700 0.010 -0.003 408.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13546.500S 2018-03-24T09:52:59.000+01:00 -24.28056 -24.28056 -24.28053 -24.28053 -10.00049 -10.00049 -10.00046 -10.00046 -9.93711 -9.93675 -9.93580 -9.93579 -9.93577 -9.93576 -9.92899 -9.92899 -9.92895 -9.92894 -9.92833 -9.92833 -9.92831 -9.92831 -9.92814 -9.92814 -9.92808 -9.92808 -9.92788 -9.92788 -9.92786 -9.92786 -1.10873 -1.10873 -1.10870 -1.10870 -0.81948 -0.80484 -0.80055 -0.79753 -0.76011 -0.72008 -0.70361 -0.70290 -0.70111 -0.70075 -0.69478 -0.68628 -0.65195 -0.59855 -0.58179 -0.57916 -0.57707 -0.57485 -0.56209 -0.55741 -0.54447 -0.51581 -0.49888 -0.49278 -0.49205 -0.48222 -0.46368 -0.46140 -0.44935 -0.44123 -0.43877 -0.43840 -0.42851 -0.41579 -0.41445 -0.40821 -0.40370 -0.40161 -0.39952 -0.39900 -0.39880 -0.39780 -0.39762 -0.39755 -0.39667 -0.37370 -0.36325 -0.35746 -0.35341 -0.34895 -0.34830 -0.34584 -0.33223 -0.32976 -0.32830 -0.32699 -0.31735 -0.31167 -0.31139 -0.31038 -0.30940 -0.27338 -0.25524 -0.25355 -0.25184 -0.24539 -0.24289 -0.23922 -0.23222 -0.19146 -0.10021 -0.07098 -0.06470 -0.05633 -0.05571 -0.05320 -0.05176 -0.03462 0.00973 0.03841 0.04162 0.04167 0.04267 0.07264 0.07794 0.08143 0.08979 0.09402 0.09670 0.10580 0.10680 0.11050 0.12014 0.12476 0.13136 0.13359 0.13650 0.13825 0.13879 0.14290 0.14317 0.14878 0.15151 0.15458 0.15489 0.15958 0.16482 0.18500 0.18938 0.19592 0.19748 0.20434 0.22419 0.23071 0.23325 0.23980 0.24436 0.24986 0.25061 0.25857 0.26642 0.26977 0.27693 0.28580 0.28631 0.28665 0.28869 0.29002 0.29494 0.30169 0.30759 0.30941 0.31468 0.31739 0.32053 0.33075 0.33179 0.33590 0.33631 0.33953 0.34230 0.34606 0.35061 0.35470 0.35733 0.36020 0.36031 0.36719 0.37160 0.37279 0.38054 0.38114 0.39168 0.39171 0.39398 0.39985 0.40440 0.40918 0.41217 0.41263 0.41605 0.41761 0.42180 0.42340 0.42394 0.43119 0.43193 0.43936 0.45448 0.45747 0.46491 0.46790 0.47776 0.47867 0.49704 0.51215 0.51366 0.51577 0.53019 0.53782 0.53984 0.54839 0.55784 0.56786 0.57579 0.58015 0.58061 0.59548 0.59983 0.60996 0.61499 0.61683 0.62285 0.62525 0.63354 0.63616 0.63683 0.65762 0.66280 0.67653 0.68947 0.71649 0.72464 0.73182 0.73304 0.74398 0.76531 0.80909 0.84449 0.85135 0.86151 0.87032 0.88274 0.88382 0.88448 0.88586 0.89164 0.89653 0.89705 0.89871 0.90017 0.90853 0.90899 0.93202 0.93962 0.94118 0.95290 0.95842 0.96044 0.96400 0.97152 0.97191 0.98188 0.98747 0.99884 1.02029 1.03662 1.04935 1.06212 1.09300 1.09651 1.10509 1.10542 1.14269 1.14333 1.17697 1.18373 1.19339 1.19610 1.20873 1.21049 1.21116 1.23254 1.23384 1.25351 1.26121 1.34176 1.38753 1.38756 1.41686 1.46610 1.47060 1.47735 1.48664 1.92524 1.93015 1.93417 1.93527 22.22222 22.35303 22.35970 22.37559 22.47352 22.52097 22.54440 22.54678 22.54862 22.55414 22.55460 22.56142 22.58800 22.62910 22.65549 22.66049 22.66289 22.67856 22.67926 22.67963 22.68765 22.75623 22.75736 22.76095 22.76520 22.79033 52.98484 52.98497 52.98632 52.98719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F C C C C C 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 -0.202214 -0.202221 -0.202216 -0.202220 0.121735 0.121819 0.272787 0.273719 0.272766 0.273699 -0.362547 -0.362591 -0.362542 -0.362580 -0.371511 -0.371127 -0.371496 -0.371114 -0.374828 -0.374987 -0.374834 -0.375001 -0.374342 -0.374668 -0.374359 -0.374693 0.310620 0.310695 0.310624 0.310697 0.261758 0.261770 0.261753 0.261782 0.262753 0.262789 0.262767 0.262805 0.258619 0.258587 0.258619 0.258587 0.257579 0.257589 0.257580 0.257591 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 24 25 26 27 28 29 30 F F F F C C C C C C C C C C C C C C C C C C C C C C C C C C -0.202214 -0.202221 -0.202216 -0.202220 0.121735 0.121819 0.272787 0.273719 0.272766 0.273699 -0.100789 -0.100821 -0.100789 -0.100797 -0.108758 -0.108338 -0.108729 -0.108308 -0.116208 -0.116400 -0.116215 -0.116414 -0.116764 -0.117079 -0.116779 -0.117103 0.310620 0.310695 0.310624 0.310697 0.00000 -1.99570786e-07 -1.59709439e-05 -3.50199615e-03 3.63503195e+02 -1.19308742e-01 3.53845317e+02 3.35504249e-03 -8.71291918e-04 1.91456807e+02 -10.2737 -6.8677 -3.3908 -0.0010 -0.0006 -0.0002 18.6707 30.7844 39.8932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6706 30.7793 39.8136 40.3278 49.2756 50.4507 53.1468 69.4608 79.6945 112.4031 144.3250 154.0148 167.1051 192.4493 200.3581 214.7039 241.1998 271.4530 300.2665 326.9488 332.5825 375.8389 378.9324 385.3405 385.5912 406.7186 410.9973 413.3919 414.9488 417.2796 470.3161 483.9364 489.3658 513.4690 530.3432 545.0636 565.0480 573.2427 588.8240 619.8816 624.9729 626.0281 633.9322 677.5142 706.5071 724.7264 724.7753 748.4902 765.9581 767.0826 788.0452 799.0655 817.2779 817.5903 818.9651 821.5163 821.7102 834.3141 840.3695 843.5099 855.1825 862.5702 943.6382 950.9894 951.3669 952.8902 963.4281 963.6307 966.0630 966.6273 969.7069 1004.4232 1004.8477 1005.1594 1007.4834 1104.3314 1106.6413 1107.2429 1107.6184 1126.0369 1155.4659 1156.0219 1156.1115 1159.6449 1202.8525 1203.8024 1204.6910 1204.8415 1211.7155 1276.8697 1286.3266 1294.0125 1295.5123 1296.1902 1307.9683 1352.6760 1360.0750 1361.1066 1362.5686 1405.5985 1406.0294 1406.1383 1406.5633 1482.7670 1489.2340 1489.6073 1492.7787 1543.8488 1586.0676 1586.7185 1587.6427 1590.3773 1602.3678 1603.8266 1604.6305 1607.3458 3143.8173 3143.9000 3144.4628 3144.6030 3151.8487 3151.9602 3152.1126 3152.2537 3174.1411 3174.1669 3174.2253 3174.2703 3177.4312 3177.6357 3177.7001 3177.7419 9.8130 8.3864 6.7033 10.8794 9.8163 4.3686 4.7057 3.8798 3.7561 8.1158 7.2628 7.9124 8.1965 7.1731 8.5660 9.1669 7.7249 7.8372 8.1614 7.5671 7.4644 6.4235 6.1691 5.7617 5.6087 4.6819 2.9796 2.9859 2.9988 3.0012 7.3859 4.0674 3.8324 3.4161 2.7575 7.3532 4.2646 3.8844 6.9692 7.0064 7.1957 7.1775 6.8134 4.6635 4.5281 4.1035 4.1342 4.1630 6.6022 4.2422 6.4049 6.7776 2.5593 1.2525 1.2466 1.2421 1.3257 1.6441 1.5823 1.7281 2.4894 5.9381 1.7400 1.3473 1.3258 1.3417 1.3554 1.4556 1.3469 1.3496 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