Gaussian 09 GINC-KIMIK2026 CBGUSER 000167655 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.1410095999999 0 1 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4998.inp" -scrdir="/scratch/" chk=000167655.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167655 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 19 19 19 14 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 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 8 11 6 7 18 19 20 21 9 10 9 22 23 24 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.3593 1.3593 1.3584 1.4659 1.4709 1.4614 1.5362 1.512 1.097 1.0979 1.0984 1.097 1.3464 1.4826 1.5053 1.0967 1.0979 1.086 1.3968 1.3967 1.0959 1.0956 1.0957 1.3948 1.087 1.3948 1.0866 1.3948 1.4914 1.3949 1.0861 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 8 6 6 6 7 7 18 4 4 4 5 5 20 5 5 9 4 4 4 9 9 22 7 7 8 7 7 12 4 4 4 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 8 11 11 7 18 19 18 19 19 5 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 24 24 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 2 3 14 3 14 14 110.6861 111.1397 110.7295 112.9953 107.8545 108.779 110.3427 109.0615 107.6574 109.8317 111.0115 110.4428 110.1534 108.1199 107.2074 119.7517 118.3269 121.9208 114.0353 108.4472 111.0927 107.9804 107.6642 107.3797 122.7207 121.9795 115.2966 120.145 120.1229 119.7321 112.237 110.5445 110.506 108.3827 108.2998 106.6756 120.1343 121.3216 118.5408 120.1336 122.1705 117.6792 120.001 120.0399 119.9591 120.0014 120.021 119.9768 119.9977 121.1714 118.8308 106.2006 106.6966 112.6153 106.6951 112.6895 111.5129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 4 4 22 22 23 23 7 7 13 13 7 7 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 12 16 16 16 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 5 20 21 5 20 21 9 22 23 9 22 23 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 9 10 9 10 9 10 8 24 8 24 12 13 12 13 7 24 7 24 7 24 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 1 2 3 1 2 3 14 31 14 31 63.2064 -58.8575 -177.6326 -173.3133 64.6227 -54.1523 -46.1773 -166.5132 75.7014 -169.8938 69.7703 -48.015 -60.5879 178.2764 60.4146 62.8675 -58.2682 -176.1299 -48.0577 74.5157 -168.6337 -170.2965 -47.7232 69.1274 73.2088 -164.2179 -47.3673 16.7099 -163.5645 137.5447 -42.7297 -104.3966 75.329 0.229 179.5495 -179.4864 -0.1659 -29.6842 150.3024 150.0351 -29.9783 14.2513 -165.1112 134.8484 -44.5142 -109.498 71.1394 179.9721 -0.6982 -0.0146 179.3152 -179.9721 -1.4937 0.0146 178.493 0.0144 -179.9738 -179.3338 0.678 -0.0144 179.6437 -178.56 1.0981 -0.0141 -179.9125 179.9741 0.0758 179.9818 -59.9016 60.0649 -0.0064 120.1102 -119.9233 0.0141 179.9148 -179.6441 0.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7489 LenP2D= 24744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00501 0.00662 0.00880 0.00885 0.00973 0.01295 0.01348 0.01608 0.01654 0.01811 0.02052 0.02131 0.02144 0.02152 0.02156 0.02157 0.02160 0.02170 0.03525 0.04477 0.04650 0.05516 0.06045 0.06645 0.07080 0.07525 0.08527 0.08978 0.09133 0.09889 0.10348 0.10384 0.10668 0.12142 0.15059 0.15873 0.15992 0.15999 0.16000 0.16006 0.16028 0.16048 0.16153 0.17836 0.20034 0.21925 0.22347 0.23017 0.23716 0.24766 0.24961 0.25000 0.25102 0.25432 0.27949 0.28920 0.29845 0.30985 0.32428 0.33356 0.33885 0.33942 0.33992 0.34023 0.34073 0.34114 0.34165 0.34172 0.34709 0.35007 0.35181 0.35200 0.35242 0.35289 0.35876 0.36758 0.37961 0.42059 0.43055 0.44488 0.46462 0.46591 0.47143 0.50775 0.51469 0.53187 0.55133 RFO step: Lambda=-5.54235630D-07. 1 2 0.00092628 0.00000049 0.00000098 0.00000092 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 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 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 2.66942 2.69235 2.69391 2.79372 2.78882 2.78320 2.91109 2.88349 2.09349 2.09417 2.11957 2.08909 2.58058 2.81574 2.85364 2.09638 2.12983 2.07378 2.68261 2.69655 2.11688 2.08856 2.08681 2.67251 2.06785 2.65922 2.06946 2.66654 2.83523 2.67059 2.06913 2.06637 1.95395 1.98355 1.95932 1.94625 1.90536 1.89863 1.92437 1.91740 1.87004 1.92355 1.95147 1.89087 1.90905 1.91635 1.87164 2.08131 2.06918 2.13252 1.97423 1.89509 1.95057 1.90869 1.88544 1.84518 2.16694 2.10600 2.00989 2.09996 2.13276 2.05045 1.98017 1.91368 1.91510 1.88180 1.88689 1.88352 2.10988 2.09393 2.07927 2.11886 2.08634 2.07771 2.11258 2.06409 2.10651 2.10532 2.09069 2.08710 2.06911 2.10280 2.11124 1.85358 1.85309 1.97989 1.83233 1.96730 1.96627 1.10816 -1.01914 -3.07798 -2.93243 1.22346 -0.83539 -0.73844 -2.86048 1.39413 -2.99377 1.16738 -0.86120 -1.10896 3.06931 1.00350 1.13088 -0.97403 -3.03984 -0.88459 1.26763 -2.96620 -3.01522 -0.86300 1.18636 1.23275 -2.89821 -0.84885 0.34261 -2.81873 2.46224 -0.69910 -1.76378 1.35806 0.00609 3.11808 -3.11501 -0.00301 -0.35512 2.77915 2.76611 -0.38280 0.18260 -2.93087 2.29697 -0.81650 -1.98597 1.18375 -3.13067 -0.00490 0.01791 -3.13951 3.12849 -0.03854 -0.02023 3.09593 -0.00494 3.13678 -3.13084 0.01088 0.00944 3.13719 -3.10684 0.02092 -0.00642 -3.13847 3.13505 0.00300 3.13964 -1.03613 1.03366 -0.00183 2.10558 -2.10782 0.00419 3.13619 -3.12360 0.00840 -0.00018 -0.00011 -0.00012 -0.00004 -0.00002 -0.00002 0.00005 0.00001 0.00006 0.00001 0.00008 0.00005 0.00000 0.00008 0.00010 0.00005 0.00006 0.00005 0.00008 0.00000 0.00008 0.00004 0.00004 0.00002 0.00002 0.00014 0.00003 0.00004 0.00028 0.00006 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00008 -0.00009 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00007 -0.00005 0.00005 -0.00008 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00061 -0.00042 -0.00044 -0.00019 -0.00009 -0.00020 0.00017 0.00007 -0.00005 0.00002 0.00000 0.00001 -0.00009 0.00002 0.00017 0.00006 -0.00009 0.00004 -0.00009 -0.00019 -0.00004 0.00004 0.00006 0.00011 0.00007 0.00018 0.00002 0.00006 0.00055 0.00002 0.00000 0.00006 0.00009 0.00006 0.00015 0.00017 -0.00033 0.00000 -0.00005 0.00012 0.00008 0.00018 0.00005 0.00014 0.00003 -0.00040 -0.00001 -0.00008 0.00004 0.00003 0.00024 0.00014 0.00011 -0.00037 -0.00018 0.00003 -0.00003 0.00028 -0.00025 0.00000 -0.00015 0.00014 0.00002 0.00006 0.00016 0.00002 -0.00001 -0.00027 0.00011 0.00007 -0.00018 -0.00013 0.00040 -0.00026 -0.00026 0.00021 0.00005 -0.00002 0.00002 0.00000 0.00015 0.00015 -0.00031 0.00000 0.00004 0.00001 0.00014 -0.00004 -0.00013 -0.00058 -0.00078 -0.00088 -0.00022 -0.00042 -0.00052 0.00052 0.00073 0.00055 0.00021 0.00043 0.00024 -0.00055 -0.00063 -0.00044 -0.00022 -0.00030 -0.00011 0.00038 0.00059 0.00035 0.00056 0.00076 0.00053 0.00064 0.00085 0.00061 -0.00041 -0.00040 -0.00075 -0.00074 -0.00061 -0.00060 0.00046 0.00039 0.00045 0.00038 0.00018 0.00008 0.00019 0.00009 -0.00052 -0.00046 -0.00044 -0.00038 -0.00069 -0.00064 -0.00025 -0.00029 -0.00015 -0.00019 0.00022 0.00067 0.00012 0.00056 0.00007 0.00001 0.00011 0.00005 0.00000 0.00009 -0.00046 -0.00037 0.00005 0.00010 0.00011 0.00016 -0.00009 -0.00011 -0.00004 -0.00015 -0.00017 -0.00010 -0.00008 -0.00013 -0.00017 -0.00021 -0.00011 0.00006 0.00004 -0.00012 -0.00022 -0.00008 0.00007 -0.00006 0.00019 -0.00001 0.00020 0.00013 0.00004 0.00021 0.00012 0.00011 0.00021 0.00008 0.00019 0.00010 0.00022 0.00009 0.00006 -0.00008 -0.00001 0.00011 0.00003 -0.00004 0.00028 0.00007 0.00005 0.00003 0.00039 0.00029 0.00002 0.00005 -0.00005 0.00004 -0.00007 0.00012 -0.00008 0.00037 0.00012 -0.00013 -0.00034 0.00000 -0.00003 -0.00001 0.00019 -0.00017 -0.00010 0.00003 0.00002 -0.00016 0.00028 -0.00006 0.00021 0.00008 -0.00029 0.00027 -0.00017 -0.00009 0.00013 0.00014 -0.00013 -0.00008 -0.00011 0.00005 -0.00006 -0.00006 0.00012 0.00005 -0.00012 0.00007 0.00021 -0.00012 -0.00010 0.00002 0.00000 -0.00003 -0.00013 0.00007 0.00006 0.00042 0.00042 -0.00018 0.00003 -0.00037 -0.00023 -0.00069 -0.00059 -0.00055 -0.00007 0.00003 0.00008 0.00071 0.00097 0.00101 -0.00004 0.00022 0.00026 -0.00075 -0.00083 -0.00089 0.00006 -0.00002 -0.00008 0.00076 0.00093 0.00069 0.00085 0.00102 0.00078 0.00096 0.00113 0.00089 -0.00068 0.00029 -0.00076 0.00021 -0.00083 0.00013 0.00060 0.00081 -0.00041 -0.00020 -0.00020 0.00072 0.00079 0.00172 -0.00065 -0.00086 -0.00080 -0.00101 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0.00017 -0.00042 -0.00036 -0.00127 -0.00137 -0.00142 -0.00029 -0.00039 -0.00044 0.00123 0.00170 0.00156 0.00017 0.00064 0.00050 -0.00130 -0.00146 -0.00133 -0.00016 -0.00032 -0.00019 0.00115 0.00151 0.00104 0.00141 0.00178 0.00131 0.00161 0.00197 0.00150 -0.00108 -0.00011 -0.00151 -0.00053 -0.00144 -0.00046 0.00106 0.00120 0.00004 0.00019 -0.00002 0.00080 0.00098 0.00181 -0.00117 -0.00132 -0.00124 -0.00139 -0.00150 -0.00165 0.00027 0.00017 -0.00051 -0.00061 -0.00006 0.00022 0.00074 0.00103 -0.00008 -0.00016 0.00001 -0.00006 -0.00036 -0.00022 -0.00066 -0.00051 0.00047 0.00022 0.00055 0.00030 -0.00048 -0.00036 -0.00068 -0.00055 -0.00043 -0.00076 -0.00025 0.00000 -0.00039 -0.00014 2.66871 2.69199 2.69351 2.79341 2.78850 2.78292 2.91133 2.88350 2.09363 2.09418 2.11977 2.08922 2.58053 2.81597 2.85393 2.09655 2.12994 2.07390 2.68272 2.69646 2.11706 2.08870 2.08692 2.67254 2.06790 2.65952 2.06951 2.66656 2.83605 2.67068 2.06918 2.06646 1.95443 1.98391 1.95950 1.94647 1.90498 1.89867 1.92425 1.91763 1.87004 1.92410 1.95164 1.89088 1.90874 1.91595 1.87160 2.08123 2.06941 2.13238 1.97437 1.89526 1.95070 1.90815 1.88554 1.84515 2.16713 2.10637 2.00935 2.10023 2.13244 2.05050 1.98031 1.91388 1.91513 1.88173 1.88677 1.88330 2.10993 2.09394 2.07920 2.11877 2.08662 2.07752 2.11254 2.06418 2.10646 2.10533 2.09071 2.08707 2.06913 2.10303 2.11099 1.85401 1.85355 1.97972 1.83250 1.96688 1.96591 1.10689 -1.02050 -3.07941 -2.93272 1.22307 -0.83583 -0.73720 -2.85877 1.39570 -2.99360 1.16802 -0.86070 -1.11026 3.06785 1.00217 1.13072 -0.97435 -3.04003 -0.88344 1.26915 -2.96515 -3.01381 -0.86122 1.18767 1.23436 -2.89624 -0.84735 0.34153 -2.81884 2.46074 -0.69963 -1.76521 1.35760 0.00715 3.11929 -3.11496 -0.00282 -0.35514 2.77995 2.76709 -0.38100 0.18143 -2.93219 2.29573 -0.81789 -1.98747 1.18210 -3.13040 -0.00472 0.01740 -3.14012 3.12842 -0.03832 -0.01949 3.09695 -0.00502 3.13662 -3.13082 0.01082 0.00907 3.13697 -3.10750 0.02040 -0.00595 -3.13825 3.13560 0.00330 3.13916 -1.03649 1.03297 -0.00238 2.10515 -2.10857 0.00393 3.13619 -3.12400 0.00826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000042 0.003717 0.000926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.371993e-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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 8 11 6 7 18 19 20 21 9 10 9 22 23 24 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.4126 1.4247 1.4256 1.4784 1.4758 1.4728 1.5405 1.5259 1.1078 1.1082 1.1216 1.1055 1.3656 1.49 1.5101 1.1094 1.1271 1.0974 1.4196 1.427 1.1202 1.1052 1.1043 1.4142 1.0943 1.4072 1.0951 1.4111 1.5003 1.4132 1.0949 1.0935 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 6 6 8 6 6 6 7 7 18 4 4 4 5 5 20 5 5 9 4 4 4 9 9 22 7 7 8 7 7 12 4 4 4 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 17 17 17 8 11 11 7 18 19 18 19 19 5 20 21 20 21 21 9 10 10 9 22 23 22 23 23 8 24 24 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 2 3 14 3 14 14 111.9533 113.649 112.2606 111.512 109.1693 108.7836 110.2584 109.859 107.1457 110.2113 111.811 108.339 109.3808 109.7989 107.2371 119.2503 118.5554 122.1841 113.1153 108.5806 111.7593 109.3598 108.028 105.7209 124.1567 120.6652 115.1583 120.319 122.1979 117.4819 113.4551 109.6459 109.7273 107.819 108.1106 107.9176 120.8874 119.9731 119.1334 121.4016 119.5384 119.0442 121.0422 118.2635 120.6943 120.6259 119.7876 119.5819 118.551 120.4817 120.965 106.2024 106.1741 113.4396 104.9849 112.7179 112.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 7 7 7 18 18 18 19 19 19 6 6 18 18 19 19 5 5 10 10 5 5 9 9 4 4 22 22 23 23 7 7 13 13 7 7 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 12 16 16 16 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 5 20 21 5 20 21 9 22 23 9 22 23 25 26 27 25 26 27 4 20 21 4 20 21 4 20 21 9 10 9 10 9 10 8 24 8 24 12 13 12 13 7 24 7 24 7 24 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 1 2 3 1 2 3 14 31 14 63.4928 -58.3922 -176.3555 -168.0161 70.0988 -47.8644 -42.3093 -163.8932 79.878 -171.5303 66.8858 -49.3431 -63.5389 175.8584 57.4961 64.7947 -55.8079 -174.1702 -50.6832 72.63 -169.9505 -172.7596 -49.4463 67.9732 70.6314 -166.0553 -48.6358 19.6302 -161.5015 141.0762 -40.0555 -101.057 77.8113 0.3487 178.653 -178.4767 -0.1725 -20.3469 159.2337 158.4865 -21.933 10.4621 -167.9264 131.6066 -46.7819 -113.7876 67.8239 -179.374 -0.2806 1.0261 -179.8805 179.2492 -2.2083 -1.1589 177.3836 -0.2828 179.7241 -179.3837 0.6233 0.5406 179.748 -178.0089 1.1984 -0.3679 -179.8211 179.625 0.1718 179.8882 -59.3661 59.2241 -0.1049 120.6408 -120.769 0.2398 179.6903 -178.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.1410095999999 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174039 0.000000 2.180382 2.180311 0.000000 8.748850 7.541299 7.589927 0.000000 6.529733 5.492693 5.204048 2.456972 0.000000 8.060785 6.991764 6.668683 1.465858 1.536236 0.000000 6.130612 5.311138 5.288225 2.856488 1.511983 2.541833 0.000000 8.583186 7.594837 7.739680 1.470940 2.910748 2.415728 2.503961 0.000000 7.216392 6.404044 6.572024 2.496686 2.473696 2.815942 1.346364 1.505338 0.000000 4.791608 4.291179 4.268188 4.330571 2.571255 3.894967 1.482557 3.878344 2.474166 0.000000 10.183514 8.946181 8.937743 1.461361 3.765556 2.414419 4.275339 2.412665 3.771576 5.757242 0.000000 3.663322 2.979537 2.959122 5.105228 2.975816 4.495566 2.495773 4.960316 3.680048 1.396788 6.544956 0.000000 4.964558 4.966822 4.943614 5.239004 3.799971 4.934697 2.495441 4.444863 2.959223 1.396724 6.595444 2.415980 0.000000 2.373021 2.373990 2.356980 6.480821 4.346769 5.862911 3.777109 6.231164 4.854536 2.419259 7.924268 1.394844 2.789745 0.000000 4.105851 4.628972 4.608485 6.586708 4.947583 6.206022 3.776872 5.829181 4.333663 2.419195 7.966011 2.789699 1.394844 2.415980 0.000000 2.711076 3.451104 3.434573 7.117737 5.167827 6.597480 4.276072 6.596597 5.117197 2.793514 8.550153 2.415954 2.416024 1.394845 1.394921 0.000000 1.359336 1.359273 1.358398 7.495136 5.260014 6.791592 4.995435 7.444190 6.154219 3.784993 8.916639 2.500526 4.281142 1.491396 3.781491 2.499510 0.000000 6.188735 5.383970 4.667250 3.383278 1.097012 2.144030 2.154703 3.823004 3.280176 2.744538 4.549418 2.911258 3.912003 4.142798 4.898060 4.992121 4.954503 0.000000 6.336318 4.979743 4.960158 2.802019 1.097863 2.156666 2.139069 3.467559 3.080737 2.952860 4.084452 2.958483 4.311354 4.315324 5.334514 5.336147 5.003357 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6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13096 0.86128 1.02813 0.89846 1.15251 1.37785 1.41023 0.32261 0.46781 0.49808 1.13097 0.86128 1.02795 0.90444 1.41482 1.33488 1.18790 0.49839 0.43637 0.34784 1.13097 0.86128 1.02791 0.90382 1.41418 1.27262 1.25141 0.49858 0.39439 0.39017 1.15939 0.83088 0.83553 0.73281 0.93515 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0.22751 1.17466 0.81372 0.81876 0.27765 0.82728 0.82425 0.71652 0.10901 0.11744 0.08344 0.51524 0.26468 0.51495 0.25415 0.52000 0.28463 0.51970 0.25327 0.51762 0.24613 0.51611 0.29234 0.52129 0.24890 0.51811 0.29089 0.51687 0.25491 0.51678 0.24907 0.51798 0.21648 0.51991 0.23120 0.51977 0.24118 0.51613 0.21538 -3.7667 -2.5113 1.1193 4.6635 -98.4713 -92.2383 -103.1952 -6.2188 -1.3077 1.9500 -0.5030 5.7300 -5.2270 -6.2188 -1.3077 1.9500 -34.7213 -18.8809 -3.6738 13.4696 -28.4746 5.6756 14.5875 0.2005 1.4749 -10.0169 -5668.7794 -997.3702 -275.5719 -58.1450 25.4653 1.5924 -15.8009 5.6794 -1.2905 -1111.7169 -1029.7161 -240.4608 23.4595 2.3031 25.7031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.1410095999999 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269017 0.000000 2.269257 2.261059 0.000000 8.875638 7.573182 7.659195 0.000000 6.586495 5.398001 5.208078 2.476343 0.000000 8.108910 6.909944 6.640600 1.478372 1.540480 0.000000 6.234000 5.330398 5.336489 2.874079 1.525875 2.534813 0.000000 8.739759 7.683098 7.830383 1.475779 2.960154 2.448429 2.541807 0.000000 7.370900 6.505621 6.657962 2.491595 2.495882 2.804213 1.365584 1.510082 0.000000 4.900732 4.336123 4.337547 4.357665 2.592694 3.896316 1.490025 3.917255 2.500517 0.000000 10.314141 8.961119 9.000107 1.472806 3.806933 2.470134 4.321259 2.448231 3.798722 5.810497 0.000000 3.731408 3.001689 2.999890 5.168977 2.972946 4.487299 2.524074 5.042328 3.752476 1.419579 6.618177 0.000000 5.055659 5.021787 5.016148 5.305100 3.893551 5.010887 2.553865 4.513462 3.011911 1.426950 6.702942 2.433301 0.000000 2.435680 2.435552 2.435399 6.561728 4.376487 5.882978 3.827052 6.327996 4.942935 2.465053 8.017610 1.414234 2.804645 0.000000 4.196931 4.705851 4.702190 6.665430 5.044185 6.287743 3.845487 5.912481 4.405923 2.471613 8.083192 2.815952 1.407199 2.427856 0.000000 2.783764 3.535884 3.536668 7.221357 5.256233 6.672994 4.360560 6.711224 5.223601 2.870646 8.679379 2.459535 2.450218 1.411074 1.413216 0.000000 1.412597 1.424732 1.425558 7.554564 5.237436 6.762726 5.023929 7.530181 6.236386 3.819971 8.976045 2.502111 4.304613 1.500337 3.813715 2.530515 0.000000 6.145080 5.146881 4.527174 3.425225 1.107826 2.172810 2.173981 3.908197 3.326553 2.753928 4.628224 2.807797 4.035452 4.092950 5.012932 5.053202 4.811626 0.000000 6.465304 4.942674 5.103994 2.803354 1.108187 2.168073 2.169155 3.483319 3.095980 3.009858 4.077462 3.047415 4.396952 4.418310 5.433656 5.458694 5.073852 1.783031 0.000000 8.417260 7.478521 6.921167 2.162362 2.185836 1.121627 2.889597 2.729620 3.057662 4.146086 2.850922 4.855227 5.076990 6.178055 6.350969 6.839820 7.130815 2.440702 3.086376 0.000000 8.549413 7.197132 6.888739 2.106219 2.179192 1.105497 3.482522 3.390578 3.864825 4.745536 2.619843 5.093339 5.963675 6.476575 7.176728 7.413133 7.164074 2.559870 2.429245 1.793051 0.000000 9.296109 8.148727 8.553955 2.109959 3.826914 3.380831 3.307073 1.109357 2.149811 4.559871 2.745353 5.681248 5.040751 6.913873 6.395006 7.235138 8.119158 4.854157 4.125323 3.788005 4.196373 0.000000 9.385017 8.516423 8.451026 2.163646 3.644899 2.907851 3.208787 1.127056 2.145704 4.498958 2.665396 5.717648 4.895022 6.953953 6.292997 7.215778 8.218234 4.417152 4.362889 2.752053 3.842522 1.782827 0.000000 7.468354 6.809087 7.069723 3.463907 3.508505 3.889839 2.144231 2.212153 1.097399 2.737364 4.651266 4.102172 2.713985 5.077303 4.039905 5.070041 6.476684 4.249778 4.056672 4.039202 4.958390 2.480784 2.595986 0.000000 10.801295 9.618006 9.439466 2.176554 4.280235 2.821065 4.732333 2.804491 4.150958 6.200803 1.120203 7.095385 6.980226 8.472516 8.372308 9.053298 9.489027 4.948472 4.773919 2.750036 3.025086 3.249967 2.552002 4.938137 0.000000 10.898786 9.493027 9.738117 2.117830 4.579513 3.416156 4.867968 2.669744 4.122481 6.330501 1.105219 7.208668 7.120632 8.582611 8.504176 9.172245 9.585229 5.507963 4.739358 3.848935 3.631459 2.501054 2.915370 4.804441 1.798357 0.000000 10.557951 9.065001 9.090072 2.118156 4.053028 2.710761 4.882715 3.398936 4.605003 6.341129 1.104291 6.955213 7.381226 8.369285 8.721386 9.174521 9.177887 4.775199 4.137026 3.223107 2.386996 3.702256 3.716511 5.543043 1.800938 1.786597 0.000000 4.072523 2.835214 2.840681 4.934996 2.607009 4.133269 2.739426 5.122688 4.057785 2.182826 6.325793 1.094259 3.433719 2.168936 3.909989 3.440909 2.682484 2.360667 2.408668 4.645022 4.527385 5.784215 5.879856 4.634325 6.877191 6.975498 6.495719 0.000000 6.118796 6.092544 6.072986 5.177755 4.240560 5.079398 2.778261 4.141237 2.734764 2.185469 6.472942 3.430121 1.095112 3.899232 2.162356 3.433922 5.399207 4.518036 4.869358 5.026061 6.123604 4.604318 4.340695 2.138724 6.647040 6.806891 7.277345 4.348107 0.000000 4.836375 5.622123 5.612535 7.451466 6.010686 7.160550 4.722442 6.548155 5.071415 3.458645 8.825969 3.910801 2.170250 3.422038 1.094937 2.173442 4.699752 6.004067 6.453746 7.142423 8.101564 6.962943 6.816939 4.513060 9.051275 9.188927 9.540138 5.004873 2.482898 0.000000 2.419270 3.793575 3.793574 8.313216 6.317181 7.747691 5.453980 7.791169 6.296664 3.964104 9.772297 3.450086 3.444825 2.179956 2.187016 1.093475 2.753666 6.056453 6.480920 7.898188 8.462526 8.289989 8.279545 6.083275 10.142740 10.259197 10.258387 4.340306 4.339333 2.516413 0.000000 1.0206487 0.2008210 0.1764206 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7457 LenP2D= 24580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -856.726677744002 -856.831339087405 -0.104661343403 -856.996216293429 -0.164877206024 -857.004720883108 -0.008504589680 -857.011941505960 -0.007220622852 -857.012769189563 -0.000827683603 -857.012789900769 -0.000020711206 -857.012791878122 -0.000001977352 -857.012787157344 0.000004720778 -857.012787243298 -0.000000085954 -857.012787377030 -0.000000133733 -857.012787473561 -0.000000096531 -857.012787486242 -0.000000012681 -857.012787486347 -0.000000000105 -857.012787486386 -0.000000000039 -857.012787486389 -0.000000000003 -857.012787486 16 8.540437225736e+02 -4.399073046490e+03 1.492998282577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48195207e+00 -9.88033183e-01 4.40363254e-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 9 9 9 7 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 0.042782509 -0.018885319 0.002742845 -0.005238331 0.026041088 -0.043235016 -0.003657557 0.036664824 0.037326820 0.000687662 0.002606858 -0.003061672 -0.003070075 0.001158016 0.001513696 0.011750324 0.003225752 -0.008106682 0.008105387 0.005441668 0.004897900 0.008253792 0.003357652 -0.009592556 -0.012859397 -0.001000229 -0.000616396 -0.024610794 0.007699157 -0.002147506 -0.001668803 0.005509043 -0.009069294 0.004899152 0.011702664 0.000126688 0.006302642 -0.016221599 0.002062704 0.003604978 -0.004703565 -0.001007300 -0.001039381 -0.006670561 -0.000056667 0.013977223 -0.007787628 0.000503376 -0.024304442 -0.030996142 0.003045084 0.006013092 0.001703700 0.004612440 0.001274698 0.005741592 -0.003211707 -0.002034911 -0.006947515 0.012858138 -0.004212600 0.004936746 -0.000914491 -0.005223612 -0.002205102 -0.005562289 -0.009592897 -0.009765569 0.010020250 0.002767792 -0.006372848 -0.002889991 -0.007474919 -0.006056641 0.011889165 -0.002592751 -0.003582134 -0.004753618 0.000452351 0.005928086 0.001211600 -0.003951009 0.004413946 -0.000190056 -0.007151616 -0.000499666 0.000691900 0.001998278 -0.005557468 0.000883426 0.005813213 0.001121194 0.000029209 0.043235016 0.011647835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.028098192025 -857.028156606014 -0.000058413989 -857.028155365884 0.000001240130 -857.028193190072 -0.000037824188 -857.028193369185 -0.000000179113 -857.028193362933 0.000000006253 -857.028193492360 -0.000000129428 -857.028193501028 -0.000000008667 -857.028193501347 -0.000000000319 -857.028193501390 -0.000000000043 -857.028193501406 -0.000000000015 -857.028193501 11 8.529178562663e+02 -4.363398613416e+03 1.475934450641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -24.303505 -24.295546 -24.295478 -13.994458 -10.148171 -9.945899 -9.936372 -9.932464 -9.929688 -9.928039 -9.926174 -9.925520 -9.925158 -9.921800 -9.916175 -9.911477 -9.904910 -1.182246 -1.108946 -1.100739 -0.850497 -0.808407 -0.753419 -0.721477 -0.694729 -0.691206 -0.639137 -0.631697 -0.588279 -0.575874 -0.560221 -0.547307 -0.508974 -0.508767 -0.507671 -0.468299 -0.454151 -0.446383 -0.433406 -0.417690 -0.413248 -0.403077 -0.390294 -0.387142 -0.385130 -0.382294 -0.363431 -0.361846 -0.360305 -0.353929 -0.353267 -0.343229 -0.339973 -0.337995 -0.333572 -0.325928 -0.322713 -0.303020 -0.292016 -0.266552 -0.249069 -0.208251 -0.167050 -0.080093 -0.067193 -0.008217 0.034931 0.046571 0.057388 0.068241 0.077802 0.092703 0.101376 0.105304 0.112232 0.114662 0.120643 0.135104 0.143103 0.147344 0.151136 0.156098 0.161605 0.165040 0.176025 0.182551 0.188281 0.195177 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53.067910 37.166618 37.167041 37.167140 22.049472 15.964643 15.952921 15.954331 15.957607 15.954558 15.952953 15.955198 15.958255 15.954404 15.954993 15.957589 15.954587 15.956049 3.300140 3.869762 3.885512 1.707500 1.535926 1.602879 1.729674 1.590490 1.485389 2.146826 1.681175 1.505621 1.724751 1.772325 1.631628 1.741530 2.701969 2.321388 1.215845 1.443283 1.270397 1.409596 1.102132 1.365077 1.316609 1.278475 1.511822 2.967150 2.858795 1.646431 1.650359 1.707916 2.552420 2.567122 1.908118 1.459456 3.499798 1.475074 1.220655 1.795929 1.514827 1.441259 1.209429 1.271411 1.237798 1.648899 1.551517 1.506578 1.611549 3.168735 3.912707 2.338101 1.271229 1.348802 1.416461 1.359587 1.325586 1.622732 1.706184 1.247514 1.288872 1.325363 1.272644 1.259002 1.181886 1.256251 1.387615 1.412535 1.175508 1.315890 1.527211 1.534935 1.354693 1.528770 1.485627 1.260465 1.441174 1.333153 1.406475 1.451073 1.371325 1.746274 1.468004 1.608239 1.318995 1.712225 1.752508 1.964687 1.839188 1.845554 1.873440 1.766154 1.600621 1.917457 1.595345 1.957207 1.812881 1.930039 2.147204 2.147550 1.678458 1.982975 1.694427 1.859360 2.035794 2.204617 1.997061 2.055081 2.387175 1.898347 1.696458 2.267572 2.298662 2.273023 2.385959 3.288336 2.179798 2.463556 2.443344 2.335378 2.220395 2.408676 2.896518 3.167744 2.716832 2.361941 2.822763 2.912214 2.781529 3.261578 3.011482 2.991631 3.025144 2.915821 3.210122 3.276235 2.884765 3.057135 3.129222 2.620350 2.951928 3.133334 2.818511 2.885868 3.325298 2.800250 2.812257 2.969841 2.757389 2.886796 2.860710 3.039495 2.962999 2.785754 2.819183 2.771678 2.993563 2.848691 2.873173 3.077444 3.672861 6.297523 6.357165 6.459883 57.405060 57.396234 57.406873 57.401461 57.399702 57.404012 57.412973 57.398860 57.393616 57.385958 57.397488 57.398568 57.380588 80.073118 135.443398 135.437128 135.432004 8.529178562663D+02 PT1248.900S Sat Sep 9 13:35:32 2017 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 F F F N 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 -0.147911 -0.144850 -0.145318 -0.058760 -0.508070 -0.429211 0.304819 -0.401968 -0.400439 0.382711 -0.637072 -0.481444 -0.397291 0.251484 -0.228099 -0.402180 0.237264 0.220075 0.230900 0.195371 0.227032 0.236253 0.191552 0.229817 0.190999 0.228213 0.234153 0.265536 0.248897 0.239052 0.268487 0.00000 -9.94590 -9.93637 -9.93246 -9.92969 -9.92804 -9.92617 -9.92552 -9.92516 -9.92180 -9.91618 -9.91148 -9.90491 -1.18225 -1.10895 -1.10074 -0.85050 -0.80841 -0.75342 -0.72148 -0.69473 -0.69121 -0.63914 -0.63170 -0.58828 -0.57587 -0.56022 -0.54731 -0.50897 -0.50877 -0.50767 -0.46830 -0.45415 -0.44638 -0.43341 -0.41769 -0.41325 -0.40308 -0.39029 -0.38714 -0.38513 -0.38229 -0.36343 -0.36185 -0.36030 -0.35393 -0.35327 -0.34323 -0.33997 -0.33800 -0.33357 -0.32593 -0.32271 -0.30302 -0.29202 -0.26655 -0.24907 -0.20825 -0.16705 -0.08009 -0.06719 -0.00822 0.03493 0.04657 0.05739 0.06824 0.07780 0.09270 0.10138 0.10530 0.11223 0.11466 0.12064 0.13510 0.14310 0.14734 0.15114 0.15610 0.16160 0.16504 0.17602 0.18255 0.18828 0.19518 0.20736 0.20949 0.21667 0.21738 0.23518 0.24276 0.24937 0.25630 0.26201 0.26923 0.28528 0.28800 0.29499 0.30125 0.31070 0.32395 0.32624 0.33242 0.33306 0.34550 0.35145 0.35753 0.36741 0.37603 0.38203 0.38702 0.38832 0.39575 0.40383 0.40471 0.42173 0.42972 0.43597 0.45209 0.48337 0.48526 0.49119 0.50175 0.52631 0.53628 0.55441 0.56700 0.59094 0.60708 0.61328 0.63765 0.65554 0.67348 0.69201 0.72781 0.73862 0.76262 0.77355 0.79359 0.81081 0.82587 0.84742 0.86954 0.88591 0.92059 0.93027 0.93218 0.94547 0.95600 0.95804 0.97434 0.99334 1.00657 1.02348 1.03302 1.05534 1.06212 1.07357 1.09424 1.12041 1.12475 1.12833 1.14055 1.15031 1.17016 1.20098 1.20646 1.22287 1.26329 1.31249 1.33380 1.36411 1.44191 1.46319 1.54924 1.76774 1.86723 2.19724 22.26073 22.41048 22.48437 22.54311 22.55222 22.58246 22.58962 22.62313 22.66832 22.67268 22.71140 22.74391 22.77692 31.52566 52.90091 52.94111 53.06791 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 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 -24.30351 -24.29555 -24.29548 -13.99446 -10.14817 -9.94590 -9.93637 -9.93246 -9.92969 -9.92804 -9.92617 -9.92552 -9.92516 -9.92180 -9.91618 -9.91148 -9.90491 -1.18225 -1.10895 -1.10074 -0.85050 -0.80841 -0.75342 -0.72148 -0.69473 -0.69121 -0.63914 -0.63170 -0.58828 -0.57587 -0.56022 -0.54731 -0.50897 -0.50877 -0.50767 -0.46830 -0.45415 -0.44638 -0.43341 -0.41769 -0.41325 -0.40308 -0.39029 -0.38714 -0.38513 -0.38229 -0.36343 -0.36185 -0.36030 -0.35393 -0.35327 -0.34323 -0.33997 -0.33800 -0.33357 -0.32593 -0.32271 -0.30302 -0.29202 -0.26655 -0.24907 -0.20825 -0.16705 -0.08009 -0.06719 -0.00822 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-0.3613319,4.6001609,-4.238829,-5.998994,-0.9544244,1.4318571 C01 [X(C13H14F3N1)] -1.66521 -1.1111937 0.3321684 @ -0.000186380 0.000022394 0.000005042 -0.000048387 -0.000074132 0.000084323 -0.000045572 -0.000082698 -0.000083923 -0.000026740 -0.000007853 0.000107487 -0.000001798 -0.000045129 -0.000022982 -0.000051830 -0.000035870 -0.000163082 -0.000073871 0.000026632 -0.000037787 -0.000072110 0.000080037 -0.000016353 0.000140670 0.000038003 0.000027609 0.000049943 -0.000020820 0.000035156 0.000104125 -0.000036237 -0.000042887 0.000072556 0.000025428 -0.000007008 -0.000160740 0.000041552 -0.000001928 -0.000202083 -0.000161812 -0.000000134 0.000091586 -0.000049140 -0.000002842 0.000036451 0.000047208 -0.000004220 0.000476389 0.000346358 -0.000005686 0.000019805 0.000008986 0.000055740 0.000006160 0.000030085 0.000009468 0.000005059 -0.000028501 0.000084029 0.000000409 0.000049880 -0.000013394 0.000013547 -0.000028994 -0.000052959 -0.000042472 -0.000036373 0.000031408 -0.000024393 -0.000062253 -0.000004578 -0.000046332 -0.000031907 0.000061636 -0.000033189 -0.000009555 -0.000035987 -0.000011864 0.000034647 0.000002934 -0.000014538 0.000020985 -0.000000292 -0.000015115 -0.000020387 -0.000019456 0.000014337 -0.000018895 0.000002930 0.000026377 -0.000021637 0.000007738 227.1410095999999 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167655 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14F3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.1410095999999 0 1 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5489.inp" -scrdir="/scratch/" chk=000167655-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 000167655 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 19 19 19 14 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 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000086 0.023885 0.007655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.646087e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.5181027645 198 464 198 63 63 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 31 31 31 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 0 227.1410095999999 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269017 0.000000 2.269257 2.261059 0.000000 8.875639 7.573183 7.659196 0.000000 6.586495 5.398002 5.208078 2.476343 0.000000 8.108911 6.909945 6.640601 1.478372 1.540480 0.000000 6.234001 5.330398 5.336489 2.874078 1.525875 2.534812 0.000000 8.739760 7.683098 7.830383 1.475778 2.960154 2.448429 2.541807 0.000000 7.370901 6.505621 6.657962 2.491594 2.495882 2.804212 1.365584 1.510082 0.000000 4.900733 4.336123 4.337547 4.357665 2.592694 3.896316 1.490026 3.917256 2.500518 0.000000 10.314142 8.961119 9.000107 1.472806 3.806933 2.470134 4.321259 2.448231 3.798722 5.810498 0.000000 3.731409 3.001689 2.999890 5.168978 2.972946 4.487299 2.524075 5.042329 3.752476 1.419578 6.618178 0.000000 5.055660 5.021787 5.016148 5.305100 3.893550 5.010886 2.553865 4.513461 3.011911 1.426950 6.702942 2.433300 0.000000 2.435681 2.435553 2.435399 6.561728 4.376486 5.882977 3.827052 6.327995 4.942934 2.465053 8.017610 1.414233 2.804645 0.000000 4.196932 4.705852 4.702190 6.665430 5.044185 6.287743 3.845488 5.912482 4.405924 2.471614 8.083193 2.815951 1.407200 2.427856 0.000000 2.783765 3.535884 3.536668 7.221357 5.256233 6.672994 4.360561 6.711224 5.223601 2.870646 8.679379 2.459535 2.450219 1.411075 1.413216 0.000000 1.412597 1.424732 1.425558 7.554565 5.237436 6.762727 5.023930 7.530181 6.236386 3.819971 8.976046 2.502111 4.304613 1.500338 3.813716 2.530516 0.000000 6.145080 5.146881 4.527174 3.425225 1.107826 2.172811 2.173980 3.908197 3.326553 2.753928 4.628225 2.807797 4.035452 4.092949 5.012932 5.053202 4.811626 0.000000 6.465304 4.942674 5.103994 2.803354 1.108187 2.168073 2.169155 3.483319 3.095980 3.009858 4.077463 3.047416 4.396952 4.418310 5.433656 5.458694 5.073853 1.783031 0.000000 8.417261 7.478521 6.921168 2.162363 2.185836 1.121627 2.889597 2.729620 3.057662 4.146086 2.850922 4.855228 5.076991 6.178055 6.350970 6.839821 7.130816 2.440703 3.086376 0.000000 8.549413 7.197132 6.888740 2.106219 2.179193 1.105497 3.482522 3.390577 3.864824 4.745535 2.619843 5.093340 5.963674 6.476575 7.176728 7.413134 7.164074 2.559870 2.429245 1.793051 0.000000 9.296109 8.148727 8.553956 2.109958 3.826914 3.380830 3.307072 1.109357 2.149811 4.559871 2.745353 5.681248 5.040751 6.913872 6.395007 7.235138 8.119158 4.854157 4.125323 3.788005 4.196372 0.000000 9.385018 8.516423 8.451027 2.163645 3.644899 2.907850 3.208787 1.127055 2.145703 4.498958 2.665395 5.717647 4.895022 6.953952 6.292997 7.215778 8.218234 4.417152 4.362889 2.752054 3.842522 1.782826 0.000000 7.468355 6.809088 7.069723 3.463907 3.508505 3.889838 2.144232 2.212153 1.097399 2.737365 4.651266 4.102172 2.713985 5.077303 4.039906 5.070042 6.476685 4.249778 4.056672 4.039202 4.958390 2.480783 2.595985 0.000000 10.801295 9.618006 9.439466 2.176554 4.280235 2.821065 4.732332 2.804491 4.150957 6.200802 1.120203 7.095385 6.980226 8.472515 8.372308 9.053298 9.489027 4.948472 4.773919 2.750035 3.025085 3.249966 2.552002 4.938137 0.000000 10.898786 9.493027 9.738117 2.117830 4.579512 3.416156 4.867967 2.669743 4.122481 6.330501 1.105219 7.208668 7.120632 8.582610 8.504177 9.172245 9.585229 5.507963 4.739358 3.848935 3.631459 2.501054 2.915369 4.804440 1.798358 0.000000 10.557951 9.065001 9.090072 2.118155 4.053027 2.710761 4.882714 3.398936 4.605002 6.341129 1.104291 6.955213 7.381225 8.369284 8.721386 9.174521 9.177887 4.775199 4.137026 3.223106 2.386995 3.702256 3.716511 5.543043 1.800938 1.786597 0.000000 4.072523 2.835214 2.840681 4.934997 2.607010 4.133270 2.739426 5.122689 4.057786 2.182826 6.325794 1.094260 3.433719 2.168935 3.909990 3.440909 2.682484 2.360667 2.408668 4.645023 4.527385 5.784216 5.879856 4.634326 6.877192 6.975499 6.495719 0.000000 6.118797 6.092544 6.072986 5.177755 4.240559 5.079398 2.778262 4.141237 2.734764 2.185469 6.472942 3.430121 1.095113 3.899232 2.162357 3.433922 5.399207 4.518036 4.869358 5.026061 6.123604 4.604318 4.340694 2.138724 6.647039 6.806891 7.277344 4.348108 0.000000 4.836376 5.622123 5.612535 7.451466 6.010686 7.160550 4.722443 6.548155 5.071415 3.458645 8.825969 3.910801 2.170251 3.422039 1.094937 2.173442 4.699753 6.004067 6.453746 7.142423 8.101564 6.962943 6.816938 4.513060 9.051275 9.188927 9.540138 5.004874 2.482898 0.000000 2.419270 3.793575 3.793574 8.313217 6.317181 7.747690 5.453981 7.791169 6.296664 3.964104 9.772297 3.450085 3.444825 2.179956 2.187016 1.093475 2.753667 6.056453 6.480920 7.898189 8.462526 8.289989 8.279545 6.083275 10.142740 10.259197 10.258387 4.340306 4.339333 2.516413 0.000000 C13H14F3N 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 0 227.1410095999999 AuxInfo=1/0/N:11,15,13,16,9,5,8,6,12,7,10,14,17,1,2,3,4/E:(14,15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3/rA:31FFFNCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4;s7s8;s7;s4;s10;s10;s12;s13;s14s15;s1s2s3s14;s5;s5;s6;s6;s8;s8;s9;s11;s11;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0206488 0.2008210 0.1764206 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= 8515 NPrTT= 43764 LenC2= 7457 LenP2D= 24580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -856.747160124761 -856.847319537952 -0.100159413190 -857.003500951332 -0.156181413380 -857.019301970926 -0.015801019594 -857.026722130665 -0.007420159739 -857.028104127743 -0.001381997078 -857.028142161310 -0.000038033567 -857.028148600433 -0.000006439122 -857.028172759121 -0.000024158688 -857.028172863274 -0.000000104153 -857.028172929912 -0.000000066638 -857.028173034876 -0.000000104964 -857.028173046434 -0.000000011558 -857.028173046905 -0.000000000471 -857.028173046943 -0.000000000037 -857.028173046928 0.000000000015 -857.028173047 16 8.529180628098e+02 -4.363399022272e+03 1.475934683651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 4.58D+02 1.11D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.08D+02 2.37D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 3.29D-01 5.28D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.58D-04 2.30D-03. 58 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.81D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 3.14D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.24D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.429 3.133 147.340 -5.478 0.999 87.336 378.800 -20.142 287.529 -15.493 -0.221 148.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.400S Sat Sep 9 13:43:09 2017 -24.30351 -24.29555 -24.29548 -13.99445 -10.14817 -9.94589 -9.93636 -9.93246 -9.92968 -9.92803 -9.92617 -9.92552 -9.92515 -9.92180 -9.91617 -9.91148 -9.90491 -1.18225 -1.10895 -1.10074 -0.85049 -0.80840 -0.75342 -0.72147 -0.69473 -0.69121 -0.63914 -0.63169 -0.58828 -0.57587 -0.56022 -0.54730 -0.50897 -0.50877 -0.50767 -0.46830 -0.45415 -0.44638 -0.43340 -0.41769 -0.41324 -0.40307 -0.39029 -0.38714 -0.38513 -0.38230 -0.36343 -0.36184 -0.36030 -0.35393 -0.35327 -0.34323 -0.33997 -0.33800 -0.33357 -0.32593 -0.32271 -0.30302 -0.29201 -0.26655 -0.24907 -0.20825 -0.16704 -0.08009 -0.06718 -0.00821 0.03494 0.04657 0.05739 0.06825 0.07781 0.09271 0.10138 0.10531 0.11224 0.11467 0.12065 0.13511 0.14311 0.14735 0.15114 0.15610 0.16161 0.16504 0.17603 0.18256 0.18828 0.19518 0.20737 0.20949 0.21667 0.21739 0.23521 0.24277 0.24939 0.25634 0.26203 0.26927 0.28529 0.28802 0.29501 0.30128 0.31072 0.32396 0.32625 0.33244 0.33310 0.34550 0.35147 0.35754 0.36742 0.37602 0.38203 0.38704 0.38833 0.39577 0.40386 0.40474 0.42174 0.42973 0.43599 0.45210 0.48338 0.48527 0.49118 0.50175 0.52631 0.53627 0.55442 0.56701 0.59093 0.60709 0.61327 0.63761 0.65554 0.67348 0.69200 0.72780 0.73861 0.76263 0.77355 0.79360 0.81081 0.82586 0.84742 0.86953 0.88590 0.92060 0.93028 0.93219 0.94548 0.95600 0.95804 0.97436 0.99335 1.00657 1.02348 1.03305 1.05536 1.06212 1.07358 1.09423 1.12042 1.12476 1.12833 1.14055 1.15035 1.17016 1.20100 1.20650 1.22289 1.26330 1.31250 1.33381 1.36413 1.44191 1.46319 1.54925 1.76775 1.86725 2.19726 22.26074 22.41048 22.48438 22.54311 22.55222 22.58246 22.58962 22.62314 22.66833 22.67269 22.71141 22.74392 22.77693 31.52567 52.90091 52.94111 53.06791 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 F F F N 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 -0.164501 -0.167610 -0.169170 -0.077081 -0.499301 -0.417822 0.312362 -0.394641 -0.369955 0.356864 -0.618351 -0.469586 -0.372795 0.292128 -0.220794 -0.391543 0.229686 0.216836 0.231924 0.190271 0.220093 0.233983 0.186241 0.214299 0.188104 0.223478 0.229635 0.271323 0.233634 0.234635 0.267654 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 F F F N C C C C C C C C C C C C C -0.164501 -0.167610 -0.169170 -0.077081 -0.050541 -0.007459 0.312362 0.025583 -0.155657 0.356864 0.022867 -0.198262 -0.139161 0.292128 0.013842 -0.123889 0.229686 0.00000 -1.67574486e+00 1.07665670e+00 -3.87621101e-01 2.23428783e+02 3.13341804e+00 1.47340081e+02 -5.47813278e+00 9.98675824e-01 8.73357477e+01 -6.3446 -0.7698 -0.0009 -0.0004 0.0003 5.7381 15.6966 37.6870 54.6232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1019 37.6048 54.6009 83.1010 118.9674 142.8900 188.4753 196.1845 235.0050 242.2446 259.2640 299.8959 305.3590 324.9785 338.1290 365.6319 404.9336 432.6249 445.9012 498.1485 512.1047 525.2496 556.1124 608.7170 624.3504 667.6557 695.4125 727.2224 759.4436 798.1400 811.6380 824.7780 904.2982 924.3061 941.0225 958.8799 965.2472 980.2565 985.2995 990.8499 995.5630 1009.0249 1043.9406 1061.8507 1077.8374 1085.7134 1108.7998 1114.9384 1150.0122 1183.1895 1191.2348 1210.9554 1233.4118 1253.8620 1287.8441 1302.5518 1315.7982 1317.9340 1342.6385 1366.4413 1378.4923 1388.3535 1424.8430 1434.1715 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