Gaussian 09 GINC-KIMIK2065 CBGUSER 000292325 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 265.62929999999983 0 1 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3131.inp" -scrdir="/scratch/" chk=000292325.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 000292325 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 17 17 17 15 3 4 5 8 14 16 9 16 24 10 11 12 13 12 18 13 19 20 21 15 22 23 25 26 17 27 28 29 1.7908 1.7064 1.4449 1.4378 1.7058 1.4305 1.2097 1.421 1.4267 1.0241 1.403 1.4025 1.4081 1.4173 1.3912 1.0985 1.3896 1.0977 1.0971 1.0869 1.5228 1.1111 1.1115 1.1057 1.1103 1.5005 1.0988 1.1051 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 9 9 16 2 2 10 7 7 12 8 8 12 8 8 13 9 9 10 9 9 11 3 3 3 15 15 22 1 1 1 14 14 25 6 6 7 16 16 16 27 27 28 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 5 8 5 8 8 14 16 24 24 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 15 22 23 22 23 23 14 25 26 25 26 26 7 17 17 27 28 29 28 29 29 104.8732 103.5218 102.3268 121.4721 111.4599 110.8271 119.395 126.3238 115.7662 117.91 120.3224 119.9986 119.6786 122.6585 117.1761 120.1653 120.653 120.0002 119.345 120.6244 119.8395 119.5349 119.4867 120.485 120.0281 119.3913 120.8964 119.7123 107.3441 104.358 111.8342 110.8327 113.2703 108.8444 110.5954 107.3956 107.48 111.926 110.5345 108.7507 122.1142 124.5738 113.3119 112.7728 109.7257 112.7772 106.574 108.0553 106.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 4 4 5 5 2 2 2 16 16 24 24 9 9 24 24 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 18 18 8 8 19 19 3 3 3 22 22 22 23 23 23 6 6 6 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 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 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 3 3 3 8 8 8 8 8 8 14 14 14 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 14 14 14 10 11 10 11 10 11 15 22 23 12 13 12 13 6 17 6 17 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 -9.3427 -137.6185 107.1127 -90.7313 89.0406 20.8742 -159.354 159.4411 -20.7871 -119.068 123.2516 5.7522 -0.5009 179.3857 179.5595 -0.5539 -0.2132 179.8351 179.7252 -0.2265 179.6173 -0.8546 -0.1552 179.3728 -179.5709 0.8318 0.2024 -179.3949 -179.865 -0.0551 0.2517 -179.9384 179.9052 -0.1783 -0.2052 179.7112 -0.0711 -179.8818 -179.6022 0.5871 -0.0228 -179.9403 179.5758 -0.3417 91.0327 -149.2617 -27.8756 -155.5887 -35.8831 85.5029 -32.916 86.7896 -151.8244 118.7117 0.0799 -118.5475 -61.3379 -179.9698 61.4028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7798 LenP2D= 24537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00363 0.00742 0.00979 0.01339 0.01374 0.01415 0.01552 0.01830 0.01917 0.02008 0.02040 0.02074 0.02117 0.02130 0.02151 0.02189 0.03722 0.05635 0.05777 0.05881 0.06289 0.07178 0.07525 0.10707 0.11084 0.11866 0.13840 0.15207 0.15751 0.15918 0.15974 0.16000 0.16001 0.16004 0.16013 0.16173 0.16342 0.16457 0.16833 0.19644 0.21631 0.21708 0.22032 0.23074 0.23440 0.23988 0.24641 0.24757 0.24975 0.25033 0.26883 0.29689 0.30916 0.32144 0.32464 0.32503 0.32961 0.33103 0.33236 0.33672 0.33774 0.33828 0.33937 0.33986 0.35122 0.35455 0.36734 0.40503 0.41589 0.41886 0.42303 0.43694 0.44435 0.45036 0.45866 0.48170 0.51968 0.67597 0.98548 0.99967 RFO step: Lambda=-6.04677231D-08. 1 2 0.00040087 0.00000021 0.00000017 0.00000010 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 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 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 3.56977 3.60034 3.07030 3.05422 3.52044 2.77699 2.38482 2.67803 2.65714 1.93373 2.65432 2.65575 2.69204 2.69240 2.66154 2.06708 2.65545 2.06748 2.06116 2.07261 2.87879 2.09674 2.09699 2.08190 2.07762 2.88538 2.08981 2.07689 2.08967 1.85691 1.87604 1.73978 2.11310 1.93633 1.90266 1.98176 2.24709 2.01504 2.02106 2.07655 2.05136 2.15519 2.14284 2.04577 2.09457 2.06888 2.10940 2.10490 2.05383 2.10565 2.12360 2.08825 2.08526 2.10967 2.10561 2.09602 2.08156 1.90746 1.88697 1.92625 1.90299 1.93956 1.89970 1.95400 1.84156 1.84058 1.93380 1.95353 1.93540 2.15254 2.14875 1.98189 1.94189 1.89485 1.94454 1.89658 1.88736 1.89764 0.27520 -2.01209 2.28846 -1.42090 1.73395 0.53090 -2.59744 2.90034 -0.22800 -2.29353 1.92045 -0.15551 -0.00017 3.13705 -3.14103 -0.00381 -0.00029 3.14018 3.14057 -0.00215 -3.11851 0.01815 0.00899 -3.13754 3.12107 -0.00530 -0.00661 -3.13299 -3.14105 -0.00362 0.00503 -3.14073 -3.14006 0.00042 -0.00270 3.13778 -0.00793 3.13788 3.13858 0.00121 0.00332 -3.13717 3.12953 -0.01096 1.27521 -2.95738 -0.78722 -2.94878 -0.89818 1.27197 -0.85482 1.19578 -2.91725 2.06546 -0.02086 -2.11010 -1.07501 3.12186 1.03262 -0.00004 0.00000 0.00007 -0.00003 -0.00007 -0.00005 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00001 0.00000 -0.00006 -0.00016 -0.00008 0.00002 -0.00007 0.00006 0.00000 0.00006 0.00009 0.00004 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00009 0.00001 0.00000 0.00003 -0.00002 0.00009 0.00002 -0.00002 0.00002 0.00018 -0.00015 0.00016 -0.00001 -0.00018 0.00005 -0.00008 0.00006 0.00003 -0.00008 0.00007 0.00008 -0.00016 0.00005 0.00002 -0.00007 0.00011 -0.00008 -0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00028 0.00010 0.00002 -0.00018 -0.00019 -0.00003 0.00002 0.00016 0.00015 -0.00039 0.00019 -0.00010 0.00003 0.00006 -0.00009 -0.00009 0.00004 -0.00007 0.00006 0.00001 0.00006 -0.00027 -0.00027 -0.00034 -0.00038 -0.00038 -0.00016 -0.00016 -0.00029 -0.00029 0.00021 0.00021 0.00017 -0.00010 -0.00009 -0.00008 -0.00007 0.00005 0.00003 0.00003 0.00000 0.00010 0.00000 0.00010 0.00000 -0.00011 -0.00004 -0.00011 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00006 0.00004 0.00007 0.00006 -0.00001 -0.00002 -0.00053 -0.00058 -0.00086 -0.00035 -0.00039 -0.00068 -0.00062 -0.00066 -0.00095 -0.00006 -0.00011 -0.00017 -0.00003 -0.00008 -0.00014 -0.00014 -0.00012 0.00008 -0.00001 -0.00011 -0.00008 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00015 0.00024 0.00007 -0.00009 -0.00005 0.00012 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00005 -0.00002 0.00000 -0.00006 0.00004 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00041 -0.00041 -0.00041 0.00016 0.00017 0.00026 0.00028 0.00023 0.00025 0.00042 0.00044 0.00049 -0.00004 -0.00018 -0.00002 -0.00016 -0.00014 -0.00012 -0.00016 -0.00014 -0.00027 -0.00004 -0.00028 -0.00005 0.00025 0.00002 0.00027 0.00003 -0.00011 -0.00016 0.00003 -0.00001 0.00009 0.00011 -0.00005 -0.00003 0.00012 0.00017 -0.00010 -0.00006 -0.00010 -0.00011 0.00014 0.00012 0.00021 0.00029 0.00025 0.00020 0.00027 0.00023 0.00011 0.00019 0.00015 -0.00041 -0.00037 -0.00039 -0.00044 -0.00040 -0.00042 -0.00023 -0.00014 0.00008 -0.00008 -0.00028 -0.00016 0.00003 -0.00012 0.00005 0.00000 0.00005 0.00008 0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00003 0.00009 0.00001 0.00003 0.00004 0.00000 0.00010 0.00001 -0.00002 0.00000 0.00019 -0.00030 0.00040 0.00006 -0.00027 0.00000 0.00004 0.00002 0.00006 -0.00008 0.00010 0.00008 -0.00018 0.00003 0.00005 -0.00008 0.00011 -0.00007 -0.00004 0.00008 -0.00006 -0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00032 0.00008 0.00008 -0.00019 -0.00019 -0.00009 0.00005 0.00021 0.00012 -0.00040 0.00016 -0.00011 0.00001 0.00006 -0.00007 -0.00012 0.00002 -0.00006 0.00005 0.00004 0.00008 -0.00067 -0.00068 -0.00074 -0.00022 -0.00020 0.00010 0.00011 -0.00006 -0.00004 0.00063 0.00064 0.00066 -0.00014 -0.00027 -0.00009 -0.00023 -0.00009 -0.00009 -0.00013 -0.00013 -0.00017 -0.00004 -0.00018 -0.00005 0.00014 -0.00002 0.00016 0.00000 -0.00010 -0.00013 0.00003 0.00000 0.00007 0.00009 -0.00006 -0.00004 0.00008 0.00011 -0.00005 -0.00001 -0.00003 -0.00005 0.00013 0.00011 -0.00032 -0.00029 -0.00062 -0.00015 -0.00012 -0.00045 -0.00051 -0.00048 -0.00081 -0.00048 -0.00048 -0.00055 -0.00048 -0.00047 -0.00055 3.56954 3.60021 3.07037 3.05415 3.52016 2.77683 2.38486 2.67792 2.65719 1.93373 2.65437 2.65583 2.69208 2.69242 2.66151 2.06708 2.65539 2.06749 2.06115 2.07264 2.87888 2.09675 2.09702 2.08194 2.07762 2.88548 2.08982 2.07687 2.08967 1.85710 1.87574 1.74017 2.11317 1.93606 1.90266 1.98180 2.24711 2.01510 2.02098 2.07665 2.05144 2.15502 2.14287 2.04581 2.09449 2.06899 2.10932 2.10486 2.05391 2.10560 2.12358 2.08826 2.08528 2.10963 2.10566 2.09598 2.08155 1.90778 1.88705 1.92633 1.90279 1.93937 1.89961 1.95405 1.84176 1.84070 1.93340 1.95369 1.93529 2.15255 2.14881 1.98183 1.94177 1.89487 1.94449 1.89662 1.88740 1.89772 0.27453 -2.01277 2.28772 -1.42112 1.73375 0.53099 -2.59733 2.90028 -0.22804 -2.29290 1.92109 -0.15486 -0.00031 3.13678 -3.14113 -0.00403 -0.00037 3.14009 3.14044 -0.00228 -3.11868 0.01811 0.00881 -3.13759 3.12121 -0.00532 -0.00646 -3.13299 -3.14115 -0.00375 0.00506 -3.14072 -3.13999 0.00052 -0.00276 3.13774 -0.00785 3.13800 3.13854 0.00120 0.00329 -3.13722 3.12966 -0.01085 1.27489 -2.95766 -0.78784 -2.94893 -0.89830 1.27152 -0.85533 1.19530 -2.91806 2.06498 -0.02133 -2.11065 -1.07549 3.12139 1.03207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.001859 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.267606e-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 1 2 2 2 2 3 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 17 17 17 15 3 4 5 8 14 16 9 16 24 10 11 12 13 12 18 13 19 20 21 15 22 23 25 26 17 27 28 29 1.889 1.9052 1.6247 1.6162 1.8629 1.4695 1.262 1.4172 1.4061 1.0233 1.4046 1.4054 1.4246 1.4248 1.4084 1.0938 1.4052 1.0941 1.0907 1.0968 1.5234 1.1095 1.1097 1.1017 1.0994 1.5269 1.1059 1.099 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 9 9 16 2 2 10 7 7 12 8 8 12 8 8 13 9 9 10 9 9 11 3 3 3 15 15 22 1 1 1 14 14 25 6 6 7 16 16 16 27 27 28 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 4 5 8 5 8 8 14 16 24 24 10 11 11 12 13 13 12 18 18 13 19 19 10 20 20 11 21 21 15 22 23 22 23 23 14 25 26 25 26 26 7 17 17 27 28 29 28 29 29 106.3928 107.489 99.6818 121.072 110.9434 109.0145 113.5463 128.7487 115.4532 115.7981 118.9774 117.5344 123.4835 122.7758 117.2138 120.01 118.5381 120.8596 120.6017 117.6757 120.6451 121.6733 119.6481 119.4764 120.875 120.6425 120.0929 119.2646 109.2894 108.1155 110.3658 109.0332 111.1287 108.8446 111.9557 105.5134 105.4573 110.7988 111.9291 110.8905 123.3315 123.1143 113.5542 111.2623 108.5669 111.4141 108.6658 108.1377 108.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 8 3 3 4 4 5 5 2 2 2 16 16 24 24 9 9 24 24 2 2 11 11 2 2 10 10 7 7 13 13 7 7 12 12 8 8 18 18 8 8 19 19 3 3 3 22 22 22 23 23 23 6 6 6 7 7 2 2 2 2 2 2 2 2 2 3 3 3 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 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 3 3 3 8 8 8 8 8 8 14 14 14 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 14 14 14 10 11 10 11 10 11 15 22 23 12 13 12 13 6 17 6 17 12 18 12 18 13 19 13 19 10 20 10 20 11 21 11 21 9 20 9 20 9 21 9 21 1 25 26 1 25 26 1 25 26 27 28 29 27 28 15.768 -115.2845 131.1192 -81.4115 99.348 30.4182 -148.8223 166.1772 -13.0633 -131.4096 110.0335 -8.9102 -0.0099 179.7398 -179.9679 -0.2181 -0.0163 179.9188 179.9415 -0.1233 -178.6775 1.0397 0.5151 -179.7678 178.8244 -0.3036 -0.379 -179.507 -179.9687 -0.2073 0.2882 -179.9504 -179.912 0.0243 -0.1549 179.7813 -0.4546 179.7874 179.8275 0.0695 0.1902 -179.7466 179.3086 -0.6281 73.064 -169.4452 -45.1046 -168.9526 -51.4618 72.8788 -48.9776 68.5132 -167.1463 118.3419 -1.1951 -120.8998 -61.5935 178.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.62929999999983 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.054639 0.000000 3.377799 1.706353 0.000000 3.968894 1.444943 2.503046 0.000000 5.406954 1.437824 2.475131 2.514861 0.000000 5.795685 6.796383 7.340315 7.043530 7.766899 0.000000 5.991811 5.925224 6.498974 6.608423 6.563307 2.309563 0.000000 3.844057 1.705838 2.657883 2.607924 2.592552 5.209356 4.219596 0.000000 4.957745 4.505558 5.141523 5.212944 5.194637 2.914033 1.420971 2.799742 0.000000 3.273891 2.700935 3.466571 2.981917 3.857272 4.138232 3.738100 1.403039 2.418047 0.000000 4.877835 2.696125 3.444796 3.867652 2.957272 5.268854 3.698354 1.402470 2.423387 2.425698 0.000000 3.946413 3.995914 4.655822 4.361471 5.000102 2.801771 2.482231 2.427853 1.408124 1.391248 2.806846 0.000000 5.362677 3.990766 4.637389 5.013148 4.335160 4.312030 2.422279 2.425595 1.417274 2.805142 1.389613 2.448906 0.000000 2.728513 2.711811 1.430454 2.791688 3.689794 7.727045 7.268896 3.638722 5.953202 4.005855 4.650112 5.204935 5.718315 0.000000 1.790845 3.719136 2.379913 3.915944 4.811609 7.184730 6.895061 4.040992 5.738649 4.091897 4.929266 5.000058 5.710147 1.522832 0.000000 6.332232 6.903614 7.450810 7.374913 7.702413 1.209719 1.426742 5.223241 2.540975 4.415287 4.957657 3.026197 3.781191 8.026294 7.513387 0.000000 7.710068 8.292717 8.808665 8.835903 8.994409 2.403123 2.445705 6.592980 3.815396 5.884535 6.143594 4.503470 4.841387 9.429296 8.852403 1.500493 0.000000 2.826424 2.861430 3.549869 2.607239 4.195665 4.567353 4.631402 2.171754 3.412512 1.098512 3.422437 2.154122 3.903626 3.719918 3.856030 5.083289 6.582196 0.000000 5.595537 2.850373 3.509059 4.196022 2.576697 6.312822 4.574885 2.168813 3.419475 3.420648 1.097664 3.904475 2.154002 4.875289 5.322771 5.909596 6.993073 4.329128 0.000000 4.076878 4.861199 5.456269 4.986770 5.968310 2.088820 2.742994 3.421125 2.180342 2.160285 3.903943 1.097101 3.446441 5.786214 5.434181 2.726279 4.215214 2.478640 5.001566 0.000000 6.323728 4.843117 5.419465 5.967357 4.947286 4.843438 2.645230 3.407405 2.184496 3.892022 2.147000 3.438199 1.086905 6.583754 6.555140 4.071391 4.838805 4.990492 2.469461 4.351785 0.000000 3.681151 3.404839 2.017148 3.498988 4.060953 8.817777 8.272598 4.557517 6.953857 5.070976 5.452550 6.280263 6.593129 1.111057 2.181037 9.081246 10.462601 4.803774 5.496951 6.890860 7.384377 0.000000 2.774340 2.722517 2.112872 2.215996 3.846737 7.668179 7.442675 3.737864 6.107946 3.886926 4.959221 5.167257 6.021256 1.111476 2.211736 8.095857 9.554652 3.335753 5.294714 5.636724 6.974499 1.807645 0.000000 6.765293 6.404788 6.953797 7.238021 6.858358 3.197133 1.024079 4.728355 2.081595 4.499464 3.921698 3.367269 2.536166 7.847039 7.498468 2.110015 2.544263 5.473207 4.613181 3.750343 2.312744 8.793895 8.113449 0.000000 2.369316 4.715882 3.302070 4.770452 5.755523 8.013434 7.865164 5.141213 6.766749 5.130628 6.026498 5.995072 6.782879 2.190673 1.105691 8.399798 9.710121 4.792278 6.386173 6.327899 7.606177 2.416047 2.759908 8.477887 0.000000 2.373717 3.872262 2.430065 4.435450 4.795368 7.046539 6.489186 3.954369 5.401566 4.175348 4.547513 4.917905 5.238617 2.176714 1.110341 7.211806 8.462339 4.225818 4.861533 5.460498 5.961729 2.704526 3.086204 6.976691 1.801304 0.000000 7.870004 8.588862 8.931032 9.254906 9.251186 3.132487 2.769865 6.895880 4.136284 6.302192 6.329124 4.961935 4.997535 9.570034 8.889762 2.176083 1.098835 7.058480 7.102564 4.785578 4.855673 10.558588 9.814441 2.617016 9.709152 8.383132 0.000000 8.116164 9.041300 9.544356 9.458583 9.838144 2.560348 3.386649 7.365428 4.663005 6.505532 7.057435 5.115848 5.808876 10.047270 9.402393 2.142925 1.105120 7.071293 7.961262 4.609412 5.894564 11.104946 10.105727 3.625427 10.201226 9.085920 1.766782 0.000000 8.471570 8.595276 9.263573 9.172669 9.163722 3.131733 2.770411 6.899552 4.138173 6.308843 6.327960 4.968392 4.994342 9.996269 9.549584 2.176145 1.098844 7.065423 7.097169 4.795746 4.846778 11.020084 10.103169 2.615454 10.463863 9.151347 1.778582 1.766724 0.000000 0.6427102 0.2117954 0.1754104 -18.75960 -14.06094 -10.03241 -9.98256 -9.96602 -9.95800 -9.94689 -9.94016 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0.52877 0.53684 0.56285 0.57864 0.59156 0.59773 0.60776 0.62131 0.62666 0.63107 0.65183 0.67334 0.68052 0.68749 0.71596 0.73200 0.74238 0.74716 0.77259 0.78664 0.79529 0.81048 0.82340 0.82762 0.84341 0.85784 0.87385 0.89617 0.92266 0.92941 0.94213 0.94949 0.96943 0.98664 0.99507 1.01142 1.03645 1.03772 1.05176 1.06788 1.09103 1.11364 1.14689 1.16689 1.18870 1.23053 1.24856 1.30867 1.36547 1.39350 1.47220 1.48583 1.55628 1.65555 1.72972 5.03829 5.08917 5.20215 5.90556 5.92148 5.97023 7.40458 8.70199 22.27091 22.39300 22.43706 22.54262 22.55184 22.58959 22.60137 22.61813 22.70703 22.77346 31.47675 41.46210 41.51840 41.53563 41.55410 191.67252 217.58585 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 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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 0.74381 1.22406 0.97375 1.01194 1.08245 0.91989 1.79300 1.79997 1.79568 0.22795 0.22765 0.22789 0.80101 0.88634 0.83371 0.74348 0.91570 0.80765 0.74091 1.22756 0.97505 1.00597 1.16233 0.35245 1.80028 1.80003 1.79935 0.20801 0.20778 0.20784 0.75843 0.74887 0.74247 0.45523 0.32908 0.31505 1.13243 0.85929 0.94168 0.93394 1.17657 1.11286 1.13156 0.39468 0.32354 0.43080 1.13252 0.85905 0.95718 1.02097 1.21218 1.20286 1.00053 0.44045 0.44271 0.28691 1.13254 0.85900 0.96228 1.01022 1.24242 0.98787 1.18197 0.44942 0.27561 0.42335 1.13243 0.85925 0.97222 0.83797 1.26735 1.10475 1.04621 0.38699 0.32972 0.26811 1.15917 0.83110 0.82307 0.76122 0.98552 1.06165 1.06244 0.17676 0.29585 0.31560 1.17415 0.81392 0.74753 0.53618 0.85243 0.92324 0.92642 -0.05695 0.13369 0.10419 1.17442 0.81404 0.77172 0.30051 0.81677 0.87180 0.87795 -0.07443 -0.02877 -0.03810 1.17439 0.81393 0.75706 0.55345 0.92021 0.83304 0.85898 0.02182 0.07762 0.19156 1.17437 0.81402 0.75463 0.53559 0.90662 0.86985 0.84395 -0.00267 0.18809 0.11507 1.17431 0.81405 0.75054 0.55502 0.90409 0.88504 0.85604 0.03204 0.19729 0.15435 1.17430 0.81409 0.74706 0.54567 0.91473 0.86172 0.87110 0.15808 0.15160 0.19866 1.17438 0.81424 0.74896 0.58857 0.87278 0.76622 0.96481 0.13596 0.00409 0.18711 1.17437 0.81414 0.73696 0.75041 0.84588 0.90519 0.88437 0.15984 0.14692 0.15633 1.17453 0.81413 0.79760 0.21654 0.89790 0.78863 0.81032 0.05299 0.11157 0.09238 1.17414 0.81429 0.72470 0.72294 0.88151 0.94421 0.93452 0.15383 0.24164 0.22569 0.50673 0.20948 0.50799 0.21587 0.50009 0.18004 0.51775 0.24281 0.51009 0.25511 0.49878 0.22013 0.49627 0.19215 0.50794 0.23316 0.50244 0.21121 0.50636 0.24711 0.50239 0.22789 0.50634 0.24684 -4.8623 -1.6329 4.6275 6.9082 -89.3214 -128.0728 -114.7391 -19.7712 -6.9950 0.1903 21.3897 -17.3617 -4.0280 -19.7712 -6.9950 0.1903 -186.2006 -45.5751 17.9205 -66.6146 -62.2080 66.3730 -56.7332 -10.6140 16.5844 -0.0184 -4717.9160 -1887.1224 -509.5000 -487.5038 26.8720 -433.5334 -27.9232 149.9735 0.8552 -1320.3986 -1053.0076 -358.3768 -61.5954 32.8321 -149.0718 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 0 265.62929999999983 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250328 0.000000 3.309012 1.905219 0.000000 4.057198 1.624731 2.831400 0.000000 5.762965 1.616225 2.844788 2.821789 0.000000 6.680526 7.031267 7.513383 7.355688 8.088279 0.000000 6.930133 6.062267 6.678829 6.827268 6.734645 2.349434 0.000000 4.370209 1.862936 2.879967 2.876472 2.836314 5.288406 4.200007 0.000000 5.829559 4.646913 5.328119 5.442877 5.384299 2.986978 1.417154 2.784181 0.000000 3.796909 2.824682 3.542503 3.218235 4.112915 4.252438 3.765391 1.404605 2.449098 0.000000 5.580691 2.804667 3.723772 4.081663 3.068330 5.386844 3.725056 1.405360 2.458731 2.475082 0.000000 4.680719 4.135105 4.762770 4.593123 5.240884 2.896942 2.494699 2.418016 1.424569 1.408426 2.853569 0.000000 6.204799 4.112169 4.889521 5.225402 4.462035 4.388768 2.425898 2.405015 1.424759 2.833896 1.405201 2.467714 0.000000 2.835684 2.833074 1.469522 2.984973 3.851429 8.325641 7.814640 4.038858 6.472874 4.389371 5.081090 5.672479 6.213751 0.000000 1.889040 3.989276 2.441157 4.077288 5.184320 8.107933 7.902351 4.699518 6.682591 4.686134 5.764350 5.775126 6.669792 1.523389 0.000000 7.283963 7.068694 7.609333 7.627675 7.914677 1.261995 1.406097 5.227748 2.545558 4.474826 4.992654 3.070099 3.779189 8.601835 8.507376 0.000000 8.735385 8.464691 8.994065 9.098699 9.185398 2.455475 2.454456 6.605155 3.834508 5.963385 6.174358 4.569515 4.838586 10.042748 9.928807 1.526875 0.000000 3.063936 2.950290 3.511246 2.827633 4.458871 4.701417 4.666992 2.178440 3.446624 1.093850 3.459765 2.179155 3.927587 3.993648 4.177867 5.167261 6.690032 0.000000 6.231374 2.912271 3.828927 4.361959 2.580363 6.430471 4.612137 2.177028 3.460302 3.458329 1.094063 3.947300 2.187702 5.242068 6.107820 5.945353 7.021243 4.350690 0.000000 4.778593 5.003872 5.520944 5.220067 6.226197 2.176475 2.739167 3.416813 2.179038 2.179444 3.944160 1.090718 3.452001 6.252070 6.154647 2.773823 4.292448 2.524995 5.037967 0.000000 7.220807 4.968875 5.712424 6.179376 5.039431 4.900050 2.641183 3.402257 2.190866 3.930672 2.164328 3.461852 1.096778 7.101261 7.585079 4.044101 4.795813 5.024359 2.515971 4.357914 0.000000 3.806975 3.472529 2.098702 3.700775 4.097050 9.371493 8.733780 4.878011 7.385764 5.400128 5.774799 6.685228 6.982891 1.109549 2.157375 9.588608 11.002089 5.069455 5.751178 7.316453 7.789881 0.000000 2.945446 2.718533 2.127413 2.263018 3.858528 8.332585 7.960442 4.072312 6.592848 4.303572 5.267065 5.663505 6.416793 1.109678 2.184219 8.693835 10.180275 3.732251 5.489027 6.183165 7.366887 1.804957 0.000000 7.738567 6.529782 7.163315 7.443714 6.986996 3.221767 1.023284 4.701699 2.074104 4.523096 3.934435 3.377692 2.531849 8.399410 8.561695 2.067991 2.507647 5.502396 4.642208 3.745056 2.296606 9.251255 8.605618 0.000000 2.428058 4.871799 3.399020 4.719873 6.017700 8.998948 8.936275 5.726093 7.728891 5.657192 6.832519 6.753536 7.754910 2.174015 1.101695 9.476929 10.906827 5.031773 7.153230 7.051245 8.680949 2.448861 2.590068 9.624627 0.000000 2.425750 4.391543 2.611648 4.821609 5.450187 8.095704 7.766937 4.875247 6.623185 4.937356 5.742653 5.876170 6.557599 2.186420 1.099427 8.400315 9.745146 4.624093 6.047166 6.290943 7.385185 2.604087 3.101194 8.355206 1.812811 0.000000 8.947110 8.728259 9.086602 9.515125 9.383269 3.172426 2.767448 6.875247 4.131311 6.351433 6.324485 5.002485 4.965774 10.186927 10.021996 2.186086 1.105880 7.133952 7.096221 4.839032 4.783575 11.096881 10.440584 2.574949 11.016691 9.718404 0.000000 9.106041 9.213221 9.704488 9.718931 10.043696 2.566401 3.373335 7.374265 4.667926 6.577232 7.084210 5.169165 5.797280 10.657674 10.439306 2.146599 1.099041 7.178758 7.984583 4.677736 5.844560 11.655548 10.755214 3.576893 11.366270 10.284721 1.791324 0.000000 9.430163 8.709273 9.427299 9.353600 9.288024 3.187382 2.752000 6.862814 4.119185 6.348785 6.304389 5.000944 4.943098 10.537758 10.564279 2.187934 1.105803 7.136798 7.068747 4.846970 4.751806 11.476322 10.627779 2.544864 11.567208 10.421685 1.790851 1.791945 0.000000 0.5845804 0.1862500 0.1527260 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7622 LenP2D= 23690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1600.11593199447 -1600.05372206347 0.062209930999 -1600.51448622422 -0.460764160750 -1600.59224906937 -0.077762845147 -1600.70640735905 -0.114158289676 -1600.71401576899 -0.007608409943 -1600.71466834104 -0.000652572050 -1600.71496061211 -0.000292271071 -1600.71498021352 -0.000019601406 -1600.71498117374 -0.000000960229 -1600.71483886033 0.000142313417 -1600.71483923642 -0.000000376089 -1600.71483908233 0.000000154084 -1600.71483949145 -0.000000409115 -1600.71483950958 -0.000000018135 -1600.71483951041 -0.000000000830 -1600.71483951059 -0.000000000179 -1600.71483951057 0.000000000021 -1600.71483951061 -0.000000000043 -1600.71483951 19 1.596980396818e+03 -6.794349121991e+03 2.087127717961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91299239e+00 -6.42435984e-01 1.82061836e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025891061 -0.019253812 -0.018586913 -0.044689699 -0.071158875 0.057949096 0.013603596 -0.012229299 0.042600956 0.051362063 -0.048380005 -0.175285484 0.026641220 0.177343619 0.064501375 0.022641009 -0.043669733 -0.055558369 0.001174543 -0.003065244 -0.003515910 -0.061957777 -0.018168998 0.007786984 -0.016936952 -0.000493212 0.008330742 0.011038177 -0.003043792 -0.010785625 0.008692728 0.013819005 0.010547061 -0.003608145 -0.010664236 -0.009465922 -0.000800624 -0.003747482 -0.003460052 0.019294908 -0.009824088 0.005157760 0.024541690 0.002558453 0.020945310 -0.011239831 0.047040514 0.053050184 -0.018621752 -0.008750078 0.000643584 -0.001475023 0.002543474 0.002121900 0.000453583 -0.000917508 -0.001633688 0.001530939 0.004870929 0.003722784 -0.003727694 0.002377684 0.004099488 -0.000661076 -0.004835482 -0.002468337 0.000218591 -0.001052993 0.003047348 -0.000994246 -0.001767824 -0.001339546 -0.000708604 0.001930847 -0.001551785 0.004448296 0.000914398 -0.005647435 0.002190438 0.000839236 0.004830451 0.003555775 0.001429077 -0.000384350 -0.000075070 0.005355422 0.000348391 0.177343619 0.034633456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.80196074473 -1600.80199681801 -0.000036073280 -1600.80199113543 0.000005682578 -1600.80199722874 -0.000006093309 -1600.80199733855 -0.000000109805 -1600.80199740573 -0.000000067184 -1600.80199741368 -0.000000007953 -1600.80199741431 -0.000000000623 -1600.80199741435 -0.000000000042 -1600.80199741436 -0.000000000006 -1600.80199741 10 1.595005276251e+03 -6.641585057372e+03 2.012399523351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690259 -88.312069 -18.799085 -18.786807 -18.783432 -18.764392 -14.070549 -10.034357 -9.990402 -9.970823 -9.965411 -9.965179 -9.948667 -9.944363 -9.944045 -9.930998 -9.924771 -9.168901 -7.903066 -6.994702 -6.981178 -6.980699 -5.923016 -5.921173 -5.920253 -0.997515 -0.978653 -0.919384 -0.899559 -0.892455 -0.814608 -0.772749 -0.737957 -0.715330 -0.697212 -0.675694 -0.641648 -0.602986 -0.581670 -0.556552 -0.544236 -0.518954 -0.495253 -0.466726 -0.455885 -0.439391 -0.431987 -0.430885 -0.424761 -0.410748 -0.409472 -0.406118 -0.397879 -0.389335 -0.381699 -0.372209 -0.368250 -0.349331 -0.346706 -0.341186 -0.328259 -0.302953 -0.272165 -0.265828 -0.264619 -0.260903 -0.258105 -0.255634 -0.253095 -0.241132 -0.228627 -0.227160 -0.125447 -0.091073 -0.069834 -0.054764 -0.032753 -0.023038 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74383 1.22404 0.97392 1.01240 1.08231 0.92688 1.79174 1.79878 1.79686 0.22851 0.22804 0.22824 0.77943 0.86795 0.84338 0.75665 0.91934 0.86129 0.74108 1.22731 0.97846 1.00439 1.15838 0.56803 1.79775 1.79625 1.79585 0.20943 0.20890 0.20877 0.70432 0.69061 0.68886 0.51729 0.37934 0.33933 1.13271 0.85905 0.96780 0.95192 1.10580 1.13299 1.06395 0.35175 0.40206 0.42025 1.13288 0.85887 0.98309 1.01762 1.20063 1.19721 0.85670 0.48251 0.47942 0.30293 1.13288 0.85884 0.98509 1.01148 1.23332 0.86610 1.15740 0.49219 0.30172 0.46006 1.13253 0.85918 0.97521 0.86294 1.27764 1.07864 1.01962 0.40987 0.31664 0.31034 1.15915 0.83111 0.82442 0.74952 0.98193 1.04683 1.09021 0.15472 0.25285 0.35464 1.17441 0.81391 0.75069 0.58963 0.76821 0.91517 0.90196 -0.04360 0.06292 0.14331 1.17443 0.81410 0.77047 0.30167 0.81651 0.88938 0.85506 -0.08988 -0.06476 0.02226 1.17440 0.81398 0.75753 0.55958 0.92322 0.85569 0.83056 0.03840 0.06959 0.18148 1.17438 0.81406 0.75586 0.54403 0.90237 0.89189 0.82102 -0.01233 0.18517 0.14443 1.17435 0.81407 0.75336 0.55803 0.89683 0.89776 0.82976 0.02970 0.19454 0.17595 1.17433 0.81411 0.74744 0.55709 0.91167 0.86854 0.84895 0.15752 0.13205 0.21185 1.17440 0.81426 0.74839 0.59402 0.80578 0.83429 0.95617 0.09037 0.03150 0.17925 1.17447 0.81413 0.73892 0.75414 0.82202 0.87088 0.89469 0.15484 0.10593 0.20497 1.17459 0.81417 0.79593 0.24560 0.89313 0.79049 0.78045 0.06484 0.10505 0.11165 1.17418 0.81430 0.72474 0.72827 0.86723 0.94637 0.92890 0.14986 0.24551 0.21673 0.50539 0.21073 0.50598 0.20473 0.50222 0.17518 0.51354 0.25220 0.50945 0.26291 0.49963 0.22843 0.49666 0.18700 0.50744 0.23584 0.50758 0.21193 0.50412 0.25400 0.50418 0.22137 0.50439 0.25555 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 Cl S O O O O N C C C C C C C C C C H H H H H H H H H H H H -0.063583 0.985672 -0.388283 -0.511844 -0.499078 -0.242602 -0.445389 -0.076608 0.510766 -0.204427 -0.220878 -0.324333 -0.423545 -0.228418 -0.534991 0.224097 -0.796091 0.283882 0.289296 0.322594 0.234265 0.227634 0.271936 0.316344 0.256711 0.280492 0.241875 0.274449 0.240060 0.00000 -1.74501366e+00 -4.28845306e-02 1.67712095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4354 -0.1090 4.2628 6.1527 -81.0331 -128.9785 -117.3243 -21.3941 -6.6598 0.3227 28.0788 -19.8665 -8.2123 -21.3941 -6.6598 0.3227 -152.8380 -15.2637 8.5288 -65.1912 -36.1529 72.8114 -60.2247 -5.2711 15.2974 -3.8765 -5255.6441 -2008.9293 -488.2597 -417.2139 35.2116 -274.1929 -75.2382 155.4900 -52.8057 -1519.0416 -1211.9532 -374.0887 -83.6753 31.7512 -93.6177 0 -1600.8019974 8.044E-9 3.051E-5 20.8759234,-14.7702583,-6.1056652,-15.9059769,-4.9513716,0.2398971 C01 [X(C10H12Cl1N1O4S1)] -1.7450137 -0.0428845 1.677121 @ 0.000024474 0.000018267 0.000018111 -0.000069040 -0.000000719 0.000096489 0.000048068 0.000003442 -0.000022821 0.000002040 -0.000013846 -0.000074840 0.000001638 -0.000029787 -0.000001301 0.000017477 -0.000025985 -0.000024856 0.000049318 0.000026420 -0.000007837 0.000125611 0.000030217 -0.000039921 -0.000062096 -0.000011678 0.000028512 -0.000045419 -0.000005762 0.000006964 -0.000055506 0.000002873 0.000002183 0.000020633 -0.000008513 -0.000013722 0.000036400 0.000004579 -0.000009749 -0.000056637 0.000057030 0.000041586 -0.000062364 -0.000053587 -0.000029847 0.000001056 0.000013319 0.000019834 -0.000046410 0.000000133 0.000005781 0.000000937 -0.000001219 -0.000001632 0.000004755 -0.000000823 0.000000716 0.000002971 -0.000000471 0.000003033 -0.000004234 0.000004339 0.000004851 0.000012799 -0.000017573 -0.000010018 0.000009240 -0.000009173 -0.000012209 -0.000006974 -0.000002370 0.000000481 0.000019895 0.000017586 0.000003746 0.000011008 -0.000008487 0.000002694 0.000009583 -0.000001043 0.000006525 0.000004213 0.000004967 0.000002508 0.000006565 0.000007865 0.000004739 265.62929999999983 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292325 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.62929999999983 0 1 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3930.inp" -scrdir="/scratch/" chk=000292325-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 000292325 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000130 0.000044 0.114473 0.031170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.190100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.3782382409 210 480 210 72 72 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 29 29 29 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 0 265.62929999999983 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250328 0.000000 3.309013 1.905219 0.000000 4.057198 1.624731 2.831401 0.000000 5.762965 1.616225 2.844788 2.821789 0.000000 6.680526 7.031267 7.513383 7.355688 8.088279 0.000000 6.930133 6.062267 6.678829 6.827268 6.734645 2.349434 0.000000 4.370209 1.862935 2.879967 2.876472 2.836313 5.288406 4.200007 0.000000 5.829559 4.646913 5.328119 5.442876 5.384299 2.986978 1.417155 2.784180 0.000000 3.796909 2.824682 3.542503 3.218235 4.112916 4.252438 3.765392 1.404606 2.449097 0.000000 5.580692 2.804667 3.723773 4.081663 3.068330 5.386844 3.725056 1.405360 2.458731 2.475082 0.000000 4.680720 4.135105 4.762770 4.593123 5.240884 2.896942 2.494699 2.418016 1.424568 1.408426 2.853569 0.000000 6.204800 4.112169 4.889521 5.225402 4.462036 4.388768 2.425898 2.405015 1.424759 2.833897 1.405201 2.467715 0.000000 2.835683 2.833073 1.469522 2.984973 3.851428 8.325640 7.814640 4.038857 6.472873 4.389371 5.081090 5.672479 6.213751 0.000000 1.889040 3.989275 2.441157 4.077288 5.184320 8.107934 7.902351 4.699518 6.682591 4.686134 5.764350 5.775127 6.669792 1.523389 0.000000 7.283963 7.068695 7.609334 7.627675 7.914678 1.261994 1.406098 5.227749 2.545559 4.474826 4.992654 3.070099 3.779189 8.601835 8.507376 0.000000 8.735386 8.464691 8.994065 9.098698 9.185399 2.455475 2.454456 6.605156 3.834509 5.963385 6.174358 4.569515 4.838586 10.042748 9.928807 1.526875 0.000000 3.063936 2.950290 3.511247 2.827634 4.458872 4.701417 4.666992 2.178441 3.446624 1.093850 3.459766 2.179155 3.927588 3.993648 4.177868 5.167261 6.690032 0.000000 6.231374 2.912271 3.828926 4.361959 2.580363 6.430471 4.612137 2.177027 3.460302 3.458330 1.094063 3.947300 2.187702 5.242067 6.107820 5.945354 7.021244 4.350691 0.000000 4.778594 5.003872 5.520945 5.220067 6.226198 2.176475 2.739167 3.416813 2.179038 2.179445 3.944160 1.090718 3.452002 6.252070 6.154647 2.773823 4.292448 2.524995 5.037968 0.000000 7.220808 4.968874 5.712424 6.179375 5.039430 4.900050 2.641183 3.402256 2.190866 3.930673 2.164327 3.461852 1.096778 7.101260 7.585078 4.044102 4.795813 5.024359 2.515970 4.357914 0.000000 3.806975 3.472529 2.098702 3.700776 4.097050 9.371493 8.733780 4.878011 7.385764 5.400128 5.774799 6.685228 6.982892 1.109549 2.157375 9.588608 11.002089 5.069456 5.751177 7.316454 7.789881 0.000000 2.945446 2.718533 2.127414 2.263018 3.858528 8.332585 7.960442 4.072312 6.592848 4.303572 5.267065 5.663505 6.416794 1.109679 2.184220 8.693835 10.180275 3.732251 5.489027 6.183166 7.366886 1.804958 0.000000 7.738568 6.529782 7.163315 7.443715 6.986996 3.221767 1.023284 4.701700 2.074105 4.523097 3.934435 3.377692 2.531850 8.399410 8.561695 2.067992 2.507647 5.502396 4.642209 3.745057 2.296607 9.251256 8.605618 0.000000 2.428058 4.871799 3.399020 4.719874 6.017700 8.998948 8.936274 5.726093 7.728891 5.657192 6.832519 6.753537 7.754910 2.174015 1.101695 9.476929 10.906827 5.031773 7.153230 7.051245 8.680949 2.448862 2.590068 9.624628 0.000000 2.425749 4.391542 2.611648 4.821609 5.450187 8.095704 7.766936 4.875247 6.623184 4.937355 5.742653 5.876170 6.557599 2.186420 1.099426 8.400315 9.745146 4.624093 6.047165 6.290942 7.385184 2.604087 3.101194 8.355206 1.812811 0.000000 8.947110 8.728260 9.086602 9.515125 9.383269 3.172426 2.767448 6.875247 4.131312 6.351433 6.324485 5.002485 4.965774 10.186927 10.021996 2.186087 1.105881 7.133952 7.096222 4.839032 4.783576 11.096881 10.440584 2.574949 11.016691 9.718403 0.000000 9.106041 9.213221 9.704488 9.718931 10.043696 2.566401 3.373335 7.374265 4.667926 6.577232 7.084210 5.169164 5.797280 10.657674 10.439306 2.146598 1.099041 7.178757 7.984583 4.677736 5.844561 11.655548 10.755214 3.576892 11.366269 10.284720 1.791324 0.000000 9.430164 8.709273 9.427299 9.353600 9.288025 3.187382 2.752000 6.862815 4.119186 6.348786 6.304389 5.000945 4.943098 10.537758 10.564279 2.187934 1.105803 7.136798 7.068748 4.846970 4.751807 11.476323 10.627780 2.544864 11.567208 10.421685 1.790851 1.791945 0.000000 C10H12ClNO4S 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 0 265.62929999999983 AuxInfo=1/0/N:17,12,13,10,11,15,14,16,9,8,1,7,6,4,5,3,2/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:29ClSOO1O1O1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;s2;s2;s2;;;s2;s7;s8;s8;s9s10;s9s11;s3;s1s14;s6s7;s16;s10;s11;s12;s13;s14;s14;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5845804 0.1862500 0.1527260 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= 9045 NPrTT= 44942 LenC2= 7622 LenP2D= 23690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.06D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1600.14662137722 -1599.35091926293 0.795702114289 -1597.60044918556 1.750470077370 -1600.26156480882 -2.661115623259 -1600.19687654926 0.064688259562 -1600.76630318003 -0.569426630772 -1600.79549704627 -0.029193866239 -1600.79892611639 -0.003429070120 -1600.80088561156 -0.001959495177 -1600.80178845904 -0.000902847478 -1600.80184682697 -0.000058367932 -1600.80187293202 -0.000026105042 -1600.80188980669 -0.000016874674 -1600.80189106187 -0.000001255182 -1600.80207150592 -0.000180444044 -1600.80207145595 0.000000049964 -1600.80207171330 -0.000000257347 -1600.80207189588 -0.000000182576 -1600.80207193302 -0.000000037141 -1600.80207194009 -0.000000007072 -1600.80207194059 -0.000000000500 -1600.80207194072 -0.000000000128 -1600.80207194068 0.000000000034 -1600.80207194076 -0.000000000075 -1600.80207194 24 1.595004806627e+03 -6.641583813476e+03 2.012398696667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138741. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 5.08D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 2.85D+02 3.81D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 9.01D-01 1.74D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 6.16D-04 2.93D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 1.33D-07 4.21D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 1.27D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 3.19D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.313 -14.648 159.483 3.267 19.440 110.128 409.188 -35.561 366.179 11.937 81.304 263.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1535.400S 2018-04-10T04:39:04.000+02:00 -100.69026 -88.31209 -18.79911 -18.78683 -18.78343 -18.76440 -14.07056 -10.03436 -9.99041 -9.97083 -9.96541 -9.96518 -9.94868 -9.94437 -9.94405 -9.93101 -9.92477 -9.16890 -7.90308 -6.99470 -6.98118 -6.98070 -5.92303 -5.92119 -5.92027 -0.99752 -0.97866 -0.91939 -0.89956 -0.89246 -0.81462 -0.77275 -0.73796 -0.71534 -0.69722 -0.67569 -0.64165 -0.60299 -0.58167 -0.55655 -0.54424 -0.51896 -0.49527 -0.46673 -0.45589 -0.43940 -0.43199 -0.43089 -0.42477 -0.41075 -0.40947 -0.40612 -0.39789 -0.38933 -0.38171 -0.37221 -0.36825 -0.34933 -0.34671 -0.34119 -0.32826 -0.30296 -0.27217 -0.26584 -0.26462 -0.26091 -0.25811 -0.25564 -0.25310 -0.24114 -0.22863 -0.22717 -0.12545 -0.09108 -0.06984 -0.05477 -0.03275 -0.02305 -0.00113 0.00834 0.02487 0.07383 0.07485 0.07868 0.08845 0.10454 0.11086 0.11324 0.11634 0.13761 0.14672 0.15014 0.15679 0.16007 0.16396 0.17602 0.18449 0.18814 0.19634 0.22625 0.23119 0.24700 0.25019 0.25207 0.26032 0.26690 0.27713 0.28283 0.28516 0.29519 0.30517 0.30931 0.31766 0.32580 0.32989 0.33687 0.34968 0.35138 0.36822 0.37213 0.38517 0.38971 0.39318 0.40627 0.41336 0.41598 0.44241 0.46684 0.47290 0.48291 0.48787 0.52942 0.55359 0.56920 0.58271 0.59079 0.60236 0.60904 0.62879 0.63090 0.63669 0.65803 0.68064 0.68656 0.70101 0.72370 0.73515 0.74381 0.76514 0.76706 0.78773 0.79527 0.80425 0.81481 0.83196 0.84581 0.85047 0.87421 0.89833 0.92198 0.92799 0.94260 0.95637 0.97719 0.98139 1.01138 1.02899 1.03150 1.05609 1.06101 1.07893 1.11159 1.12060 1.12842 1.17777 1.20623 1.21568 1.28273 1.33869 1.37200 1.38486 1.45401 1.46504 1.65115 1.66139 5.04093 5.08334 5.13114 5.90552 5.92238 5.95070 7.34879 8.65870 22.25359 22.38496 22.43943 22.51509 22.54290 22.57900 22.58996 22.59608 22.68519 22.75014 31.46567 41.38947 41.42011 41.48280 41.51707 191.58673 217.53069 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 Cl S O O O O N C C C C C C C C C C H H H H H H H H H H H H -0.063594 0.985295 -0.388119 -0.511692 -0.499024 -0.242619 -0.445366 -0.076645 0.510705 -0.204400 -0.220744 -0.324289 -0.423590 -0.228466 -0.535077 0.224145 -0.796076 0.283840 0.289291 0.322586 0.234286 0.227632 0.271948 0.316352 0.256735 0.280509 0.241868 0.274444 0.240064 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 Cl S O O O O N C C C C C C C C C C -0.063594 0.985295 -0.388119 -0.511692 -0.499024 -0.242619 -0.129014 -0.076645 0.510705 0.079440 0.068547 -0.001703 -0.189303 0.271113 0.002167 0.224145 -0.039700 0.00000 -1.81975894e+00 -2.57040260e-01 -1.57588704e+00 2.56313286e+02 -1.46479654e+01 1.59483485e+02 3.26712260e+00 1.94402079e+01 1.10127971e+02 -62.4968 -0.0019 -0.0010 -0.0003 2.9115 7.1911 9.0077 17.7451 33.0573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.4911 17.6630 32.9186 41.5356 52.9767 77.1270 81.8877 101.4396 121.4980 168.2819 174.3320 180.1014 209.0911 250.3553 264.3214 301.3658 332.4216 347.1398 365.5489 394.9445 413.0618 413.6735 472.3161 509.8784 535.9110 559.4795 583.4260 609.0202 617.8873 652.6009 675.5797 723.0955 814.1505 821.1609 827.9982 832.1561 857.3007 928.1640 931.7635 960.6610 963.3072 975.9930 980.5461 988.7417 994.5565 1034.0362 1052.8938 1069.3540 1124.7644 1171.2486 1186.1380 1217.0980 1221.3773 1265.9890 1294.9496 1300.5353 1357.9323 1370.0933 1380.3499 1409.5735 1429.5231 1447.1279 1448.7681 1468.4151 1476.0524 1503.9286 1592.9711 1599.3774 1643.0935 2958.8940 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