Gaussian 09 GINC-KIMIK2028 CBGUSER 000271876 EM64L-G09RevD.01 15-Mar-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 219.60219999999993 0 1 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8445.inp" -scrdir="/scratch/" chk=000271876.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271876 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 22 15 23 24 25 26 16 27 16 28 1.729 1.3826 0.9873 1.5026 1.5063 1.1096 1.1168 1.3952 1.4138 1.4025 1.406 1.4079 1.0898 1.3975 1.4007 1.4944 1.3984 1.0855 1.0889 1.3985 1.0886 1.3949 1.0936 1.0992 1.0999 1.0975 1.3951 1.0891 1.3977 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 5 5 14 5 5 15 8 8 8 24 24 25 11 11 16 12 12 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 14 15 15 111.5026 111.1079 110.2667 109.6176 111.2549 109.368 105.042 121.6407 120.612 117.7472 120.64 119.5053 119.8543 121.1257 119.4055 119.4681 115.7555 122.0706 122.1738 119.7025 119.5359 120.7615 118.7536 120.948 120.298 120.4943 120.1864 119.3191 120.2939 120.2549 119.4511 120.4129 119.2658 120.3201 111.4086 111.1088 112.7738 107.2918 106.9929 106.9673 118.7034 120.6317 120.6649 118.6123 120.7858 120.6019 118.9661 118.9111 122.1227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 5 5 22 22 5 5 23 23 11 11 27 27 12 12 28 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 14 22 14 22 15 23 15 23 10 13 10 13 10 20 10 20 9 21 9 21 24 25 26 24 25 26 8 21 8 21 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 14 176.7419 -3.3419 -86.4804 93.3813 37.3526 -142.7856 152.5232 -27.615 109.4413 -70.7865 -13.8268 165.9453 -129.4156 50.3565 -179.6921 0.6173 0.4423 -179.2483 -0.6213 179.4627 179.2458 -0.6703 179.5396 -0.537 -0.2318 179.6916 -179.6 0.7959 0.1739 -179.4302 -0.0222 -179.8582 179.6682 -0.1678 -179.4498 0.3174 0.461 -179.7718 -0.2003 179.9296 179.6335 -0.2366 -57.1334 62.4432 -177.4683 123.0325 -117.3909 2.6975 -0.0146 179.8566 -179.7834 0.0878 0.1122 -179.9307 -179.8118 0.1452 0.0017 -179.961 179.6016 -0.3611 -179.9502 0.0675 0.0927 -179.8895 179.8935 -0.1243 -0.1437 179.8386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 8001 NPrTT= 40277 LenC2= 7201 LenP2D= 23859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00761 0.00829 0.01486 0.01523 0.01558 0.01847 0.02001 0.02044 0.02053 0.02075 0.02078 0.02088 0.02093 0.02111 0.02115 0.02116 0.02128 0.02135 0.02137 0.02146 0.02533 0.05420 0.06715 0.07176 0.07210 0.10123 0.13367 0.14790 0.15970 0.15996 0.16000 0.16000 0.16000 0.16003 0.16014 0.16019 0.16182 0.16262 0.16811 0.21995 0.22134 0.22445 0.23472 0.23562 0.24646 0.24990 0.24992 0.25005 0.26145 0.26809 0.27543 0.31872 0.31961 0.32637 0.32790 0.33545 0.33729 0.33853 0.34062 0.34564 0.34849 0.34910 0.34944 0.34977 0.35063 0.35327 0.41343 0.41561 0.41768 0.42004 0.44486 0.45157 0.45262 0.45726 0.45846 0.46179 0.46408 0.49229 0.50764 0.52654 RFO step: Lambda=-5.27903026D-08. 1 2 3 0.00246799 0.00000301 0.00000000 0.00000184 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45717 2.67599 1.86885 2.88675 2.89167 2.08910 2.08807 2.66999 2.68345 2.67740 2.68351 2.68136 2.07523 2.66792 2.67550 2.87145 2.66956 2.07538 2.07146 2.67415 2.07236 2.66789 2.06997 2.09071 2.09103 2.08557 2.65721 2.06727 2.66198 2.06742 1.92836 1.97903 1.90059 1.89552 1.90365 1.90612 1.87623 2.11694 2.11265 2.05358 2.11043 2.10496 2.06779 2.14274 2.06255 2.07789 2.04095 2.12968 2.11255 2.05687 2.10954 2.11678 2.09065 2.09916 2.09337 2.10995 2.08947 2.08377 2.11742 2.08924 2.07652 2.11352 2.08028 2.08938 1.94648 1.94429 1.94429 1.86825 1.87902 1.87780 2.06865 2.11089 2.10365 2.07287 2.10934 2.10097 2.07905 2.07802 2.12612 3.05159 -0.09349 -1.49490 1.64161 0.62782 -2.51886 2.66604 -0.48063 1.97362 -1.16511 -0.14739 2.99707 -2.19327 0.95119 3.13702 -0.00217 0.00034 -3.13885 -0.00508 3.13997 3.13161 -0.00653 -3.13603 0.00796 0.00275 -3.13644 3.13691 -0.00833 -0.00188 3.13607 0.00582 -3.13633 -3.13819 0.00284 -3.13158 0.00806 0.00639 -3.13716 -0.00599 3.13693 3.13617 -0.00410 -1.00793 1.07836 -3.10791 2.13308 -2.06382 0.03310 0.00008 3.14036 -3.13956 0.00072 -0.00099 -3.14045 3.13822 -0.00124 -0.00072 3.13909 -3.13865 0.00116 -3.14036 -0.00173 -0.00089 3.13774 3.14121 0.00257 0.00139 -3.13725 -0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00034 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00005 0.00007 0.00003 -0.00010 0.00003 -0.00010 0.00001 0.00001 -0.00001 0.00003 0.00007 0.00007 0.00007 0.00007 -0.00004 0.00019 -0.00001 -0.00010 -0.00013 -0.00021 0.00026 0.00001 -0.00005 0.00003 0.00012 0.00003 -0.00015 0.00007 -0.00008 0.00000 0.00001 0.00010 -0.00011 -0.00011 0.00002 0.00009 0.00009 -0.00006 -0.00004 0.00002 0.00007 -0.00009 0.00005 0.00002 -0.00008 0.00006 0.00012 -0.00018 -0.00007 -0.00002 -0.00009 0.00003 0.00007 0.00010 0.00018 -0.00009 -0.00008 0.00017 -0.00005 -0.00012 0.00017 0.00013 -0.00031 -0.00047 -0.00071 0.00032 0.00033 0.00028 0.00029 0.00053 0.00054 0.00258 0.00242 0.00256 0.00239 0.00244 0.00228 0.00011 0.00005 0.00010 0.00005 -0.00032 -0.00008 -0.00031 -0.00008 -0.00016 -0.00019 0.00000 -0.00003 0.00019 0.00005 0.00003 -0.00011 -0.00004 -0.00010 0.00001 -0.00004 0.00024 0.00019 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00009 -0.00110 -0.00112 -0.00107 -0.00116 -0.00118 -0.00113 0.00007 -0.00001 0.00012 0.00004 0.00000 -0.00006 0.00003 -0.00003 -0.00005 -0.00002 0.00009 0.00012 -0.00008 -0.00003 -0.00003 0.00003 0.00011 0.00005 0.00008 0.00002 0.00002 0.00009 0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00008 -0.00001 -0.00005 0.00002 0.00007 0.00007 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00005 -0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00007 -0.00002 -0.00003 -0.00006 0.00004 0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00007 -0.00004 -0.00002 0.00006 0.00030 0.00031 0.00046 0.00054 0.00041 0.00050 0.00046 0.00055 0.00062 0.00048 0.00068 0.00054 0.00055 0.00041 0.00007 0.00009 -0.00001 0.00001 -0.00006 -0.00007 0.00002 0.00001 -0.00010 -0.00008 0.00004 0.00006 0.00013 0.00006 -0.00002 -0.00009 -0.00005 -0.00009 -0.00007 -0.00010 0.00003 0.00002 0.00004 0.00003 0.00011 0.00001 0.00015 0.00004 -0.00141 -0.00140 -0.00138 -0.00145 -0.00144 -0.00142 -0.00011 0.00000 -0.00009 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00004 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00005 0.00002 0.00005 -0.00032 0.00007 0.00005 0.00000 -0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00006 0.00000 0.00006 0.00001 -0.00006 0.00006 0.00002 -0.00010 0.00004 -0.00010 0.00003 0.00001 -0.00003 0.00000 0.00006 0.00005 0.00007 0.00005 0.00000 0.00010 -0.00002 -0.00015 -0.00011 -0.00014 0.00033 -0.00001 -0.00006 0.00007 0.00012 0.00003 -0.00014 0.00004 -0.00008 0.00004 0.00007 0.00004 -0.00010 -0.00010 0.00004 0.00006 0.00005 0.00000 -0.00005 0.00005 0.00007 -0.00012 0.00006 0.00005 -0.00011 0.00007 0.00018 -0.00025 -0.00009 -0.00005 -0.00015 0.00006 0.00009 0.00016 0.00014 -0.00011 -0.00003 0.00013 -0.00008 -0.00005 0.00013 0.00012 -0.00025 -0.00017 -0.00040 0.00078 0.00087 0.00069 0.00078 0.00099 0.00108 0.00321 0.00290 0.00324 0.00293 0.00299 0.00268 0.00018 0.00014 0.00009 0.00005 -0.00038 -0.00015 -0.00029 -0.00006 -0.00026 -0.00027 0.00004 0.00003 0.00031 0.00010 0.00001 -0.00020 -0.00010 -0.00019 -0.00005 -0.00015 0.00028 0.00021 0.00004 -0.00003 0.00007 0.00004 0.00016 0.00014 -0.00251 -0.00252 -0.00245 -0.00260 -0.00262 -0.00255 -0.00004 -0.00001 0.00003 0.00006 -0.00001 -0.00007 -0.00001 -0.00007 -0.00008 -0.00004 0.00013 0.00017 -0.00009 -0.00006 -0.00004 0.00000 0.00014 0.00010 0.00010 0.00006 3.45684 2.67606 1.86889 2.88675 2.89161 2.08907 2.08804 2.66994 2.68346 2.67741 2.68353 2.68135 2.07529 2.66792 2.67556 2.87146 2.66950 2.07544 2.07148 2.67405 2.07240 2.66778 2.07000 2.09072 2.09100 2.08557 2.65727 2.06732 2.66205 2.06747 1.92836 1.97914 1.90057 1.89537 1.90354 1.90598 1.87656 2.11693 2.11259 2.05365 2.11055 2.10499 2.06764 2.14278 2.06247 2.07793 2.04101 2.12972 2.11245 2.05677 2.10958 2.11684 2.09070 2.09916 2.09333 2.10999 2.08954 2.08365 2.11749 2.08929 2.07641 2.11359 2.08046 2.08913 1.94639 1.94424 1.94414 1.86832 1.87911 1.87796 2.06878 2.11078 2.10362 2.07299 2.10927 2.10092 2.07918 2.07813 2.12587 3.05142 -0.09389 -1.49412 1.64248 0.62851 -2.51807 2.66703 -0.47955 1.97682 -1.16221 -0.14415 3.00001 -2.19028 0.95387 3.13720 -0.00203 0.00044 -3.13880 -0.00545 3.13981 3.13133 -0.00659 -3.13629 0.00769 0.00279 -3.13641 3.13722 -0.00822 -0.00187 3.13587 0.00573 -3.13653 -3.13825 0.00269 -3.13130 0.00826 0.00643 -3.13719 -0.00592 3.13696 3.13633 -0.00397 -1.01043 1.07584 -3.11036 2.13048 -2.06644 0.03055 0.00004 3.14034 -3.13953 0.00077 -0.00101 -3.14052 3.13821 -0.00130 -0.00079 3.13905 -3.13852 0.00133 -3.14045 -0.00179 -0.00093 3.13774 3.14134 0.00268 0.00149 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.008077 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493451e-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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 22 15 23 24 25 26 16 27 16 28 1.8295 1.4161 0.989 1.5276 1.5302 1.1055 1.105 1.4129 1.42 1.4168 1.4201 1.4189 1.0982 1.4118 1.4158 1.5195 1.4127 1.0982 1.0962 1.4151 1.0966 1.4118 1.0954 1.1064 1.1065 1.1036 1.4061 1.0939 1.4087 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 5 5 14 5 5 15 8 8 8 24 24 25 11 11 16 12 12 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 14 15 15 110.4869 113.3902 108.8957 108.6052 109.071 109.2128 107.5002 121.2915 121.0462 117.6617 120.9188 120.6055 118.4755 122.7699 118.1755 119.0545 116.9375 122.0218 121.0404 117.8498 120.8676 121.2825 119.7853 120.2731 119.9415 120.891 119.7175 119.3914 121.3194 119.7045 118.9759 121.0959 119.1912 119.7126 111.5253 111.3995 111.3995 107.043 107.6601 107.5898 118.5248 120.9448 120.5303 118.7665 120.8566 120.3769 119.1206 119.0615 121.8176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 5 5 22 22 5 5 23 23 11 11 27 27 12 12 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 14 22 14 22 15 23 15 23 10 13 10 13 10 20 10 20 9 21 9 21 24 25 26 24 25 26 8 21 8 21 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 174.8434 -5.3563 -85.6515 94.0574 35.9713 -144.3198 152.7529 -27.5381 113.0798 -66.7557 -8.4449 171.7196 -125.6653 54.4992 179.7381 -0.1244 0.0197 -179.8428 -0.2909 179.9067 179.4283 -0.3741 -179.6811 0.456 0.1578 -179.705 179.7317 -0.477 -0.1078 179.6835 0.3335 -179.6988 -179.8052 0.1625 -179.4262 0.4616 0.366 -179.7462 -0.3433 179.7326 179.6891 -0.235 -57.7499 61.7854 -178.0699 122.2167 -118.2479 1.8967 0.0048 179.9292 -179.8834 0.041 -0.0569 -179.9347 179.8069 -0.0709 -0.041 179.8569 -179.8313 0.0666 -179.9295 -0.0992 -0.0512 179.7791 179.9779 0.1475 0.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.166470 0.000000 6.011158 2.780189 0.000000 6.703173 2.368369 1.502606 0.000000 4.504980 3.454478 1.506267 2.481295 0.000000 7.181778 3.639736 2.530580 1.395173 3.300292 0.000000 7.273174 1.382596 2.533815 1.413799 3.361839 2.404581 0.000000 8.125851 4.162904 3.827203 2.441181 4.547884 1.407889 2.781556 0.000000 8.208545 2.432369 3.830861 2.460896 4.594584 2.808020 1.397502 2.430154 0.000000 8.593120 3.689530 4.325671 2.823214 5.071128 2.428669 2.406009 1.400714 1.398441 0.000000 3.992195 4.838191 2.527641 3.489483 1.402465 3.881070 4.590304 5.164214 5.722246 5.952079 0.000000 3.989475 3.219232 2.516305 3.136912 1.406013 4.124912 3.479937 5.141382 4.636808 5.348169 2.430426 0.000000 8.900860 5.656780 5.037056 3.799329 5.655683 2.507895 4.275832 1.494352 3.802540 2.517190 5.991208 6.356125 0.000000 2.696635 5.771999 3.812667 4.674956 2.429298 5.032281 5.625216 6.195443 6.691315 6.929781 1.398508 2.807860 6.941518 0.000000 2.698094 4.491972 3.803221 4.414082 2.430662 5.221229 4.754703 6.173675 5.782304 6.412784 2.810305 1.394858 7.258024 2.444109 0.000000 1.728968 5.605920 4.282207 5.024606 2.776013 5.581689 5.668307 6.619215 6.694273 7.110493 2.403357 2.401382 7.501983 1.395077 1.397748 0.000000 6.502475 3.744798 1.109633 2.155044 2.170703 2.717934 3.373039 4.089718 4.555849 4.830202 2.642668 3.433243 5.088151 4.033406 4.591517 4.802534 0.000000 6.459130 2.380758 1.116757 2.152151 2.152137 3.397596 2.658142 4.562139 4.035674 4.806334 3.300854 2.750003 5.875066 4.477931 4.084716 4.763330 1.766816 0.000000 7.050636 4.516165 2.738482 2.151128 3.349901 1.089835 3.397495 2.163219 3.897796 3.413038 3.534025 4.423511 2.703613 4.696282 5.399011 5.489274 2.551840 3.746112 0.000000 8.812890 2.700606 4.699323 3.444338 5.409508 3.893555 2.166037 3.414204 1.085539 2.160035 6.616664 5.237379 4.675490 7.515712 6.325382 7.367535 5.489735 4.725201 4.983329 0.000000 9.448120 4.577859 5.414553 3.912117 6.125689 3.418183 3.392527 2.163687 2.152363 1.088904 6.975758 6.332800 2.734127 7.898355 7.330649 8.036962 5.898927 5.872120 4.315019 2.479330 0.000000 4.849984 5.377854 2.741776 3.687283 2.165702 3.818226 4.972825 5.145029 6.060041 6.120411 1.088554 3.419249 5.798200 2.153555 3.898853 3.390437 2.404233 3.594249 3.205423 7.034955 7.136448 0.000000 4.861492 2.372750 2.706170 3.052930 2.162476 4.231148 2.944837 5.087042 4.071884 5.014842 3.416677 1.093630 6.436515 3.901388 2.163758 3.399806 3.769018 2.626503 4.765940 4.501849 5.959555 4.316981 0.000000 9.435410 6.137923 5.215776 4.137609 5.983383 2.809493 4.786865 2.154160 4.462339 3.265165 6.216957 6.866530 1.099178 7.265581 7.829061 7.986518 5.037980 6.040030 2.725809 5.367045 3.525838 5.840256 6.999023 0.000000 8.365207 6.124942 5.252527 4.156706 5.596018 2.840792 4.777222 2.150988 4.432225 3.230149 5.726286 6.283419 1.099901 6.512466 7.007870 7.093794 5.305420 6.207968 2.784504 5.325307 3.472744 5.539624 6.512620 1.771069 0.000000 9.730150 6.184653 5.953528 4.608582 6.588203 3.439499 4.815046 2.169633 4.038688 2.643077 7.003968 7.164108 1.097501 7.912274 8.052539 8.377317 6.079729 6.715469 3.776560 4.721398 2.398130 6.867501 7.139550 1.765736 1.766024 0.000000 2.846728 6.819082 4.692370 5.551422 3.419747 5.732502 6.596428 6.880147 7.622157 7.737094 2.166598 3.896941 7.452181 1.089122 3.428316 2.163856 4.724965 5.403366 5.228957 8.487931 8.679668 2.488680 4.990491 7.702548 6.918547 8.444658 0.000000 2.846981 4.824859 4.680124 5.161153 3.422364 6.024903 5.248467 6.846311 6.169152 6.904788 3.899467 2.165008 7.968300 3.427552 1.089213 2.165675 5.554534 4.822569 6.316567 6.551521 7.749819 4.988003 2.504467 8.624689 7.727742 8.676610 4.322412 0.000000 7.828976 0.987271 3.765078 3.219422 4.390106 4.370696 1.971532 4.645401 2.501390 3.887566 5.778928 3.982439 6.123880 6.642395 5.144299 6.353294 4.709335 3.312928 5.328215 2.345771 4.604438 6.351783 3.010395 6.665498 6.654152 6.503829 7.704518 5.305396 0.000000 0.9125427 0.2245172 0.2065649 -9.90973 -9.90736 -9.90629 -9.90517 -9.90513 -9.90400 -9.90113 -9.89852 -9.89845 -9.89757 -9.88524 -9.17789 -7.00308 -6.98982 -6.98931 -0.98467 -0.82087 -0.78827 -0.76829 -0.71940 -0.69637 -0.68430 -0.66853 -0.62107 -0.60807 -0.56889 -0.55666 -0.53313 -0.51512 -0.49502 -0.45663 -0.44170 -0.42814 -0.41296 -0.40866 -0.39226 -0.38775 -0.38177 -0.37770 -0.37170 -0.35390 -0.35162 -0.34727 -0.34059 -0.32175 -0.31549 -0.31175 -0.29933 -0.29752 -0.28271 -0.27773 -0.26242 -0.23138 -0.22501 -0.20370 -0.18907 -0.04266 -0.03713 -0.02921 -0.01635 0.02592 0.03325 0.08981 0.09097 0.10105 0.10455 0.11087 0.11569 0.13949 0.14567 0.14800 0.15237 0.15726 0.16180 0.16621 0.17179 0.18118 0.18976 0.19208 0.19828 0.21266 0.21910 0.22999 0.23352 0.25006 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.97419 1.01020 1.08486 0.92491 1.78841 1.80255 1.79818 0.22813 0.22719 0.22765 0.74500 0.92260 0.86582 0.64803 0.94627 0.86393 1.13225 0.85949 0.94237 0.89834 1.21878 0.99358 1.26345 0.45236 0.21511 0.47810 1.17417 0.81414 0.71497 0.76821 0.86832 0.95302 0.89330 0.07524 0.29887 0.17487 1.17433 0.81390 0.75504 0.35572 0.86319 0.91432 0.83512 0.00651 -0.15861 0.04526 1.17439 0.81395 0.75933 0.35915 0.86677 0.88440 0.84191 -0.04585 -0.14609 -0.02496 1.17434 0.81392 0.74863 0.56549 0.86996 0.92581 0.83974 0.16055 0.20391 0.21878 1.17439 0.81387 0.77146 0.33586 0.87524 0.79829 0.88321 0.07778 0.01548 0.11081 1.17435 0.81404 0.75641 0.34859 0.86504 0.90479 0.83397 -0.07513 -0.12749 0.01589 1.17428 0.81409 0.74473 0.51775 0.87385 0.93244 0.85022 0.13098 0.17059 0.19221 1.17437 0.81404 0.75214 0.53938 0.87769 0.90938 0.83943 0.21586 0.09587 0.21394 1.17437 0.81403 0.75285 0.53821 0.88219 0.89256 0.85378 0.12418 0.16537 0.23237 1.17436 0.81398 0.75356 0.54666 0.88642 0.90569 0.83775 0.08693 0.22617 0.12481 1.17416 0.81429 0.72402 0.72566 0.92230 0.89760 0.93016 0.22984 0.17517 0.23937 1.17435 0.81406 0.75241 0.50099 0.89444 0.89821 0.83992 0.10622 0.15075 0.07854 1.17435 0.81405 0.75200 0.50879 0.88843 0.88168 0.86255 0.05824 0.06979 0.21086 1.17438 0.81399 0.75413 0.61202 0.80292 0.93196 0.86247 0.01813 0.07069 0.11319 0.51175 0.27036 0.50382 0.24821 0.51951 0.23888 0.51880 0.25754 0.51972 0.24362 0.51955 0.24421 0.51278 0.20775 0.51170 0.26018 0.51093 0.25738 0.51433 0.26154 0.51518 0.23351 0.51516 0.23426 0.48366 0.15876 3.3185 -0.9298 -0.0662 3.4470 -106.8733 -86.7483 -99.9222 -2.3333 6.4712 -8.0387 -9.0253 11.0996 -2.0743 -2.3333 6.4712 -8.0387 160.2226 -53.0072 -28.2430 47.7813 -13.4772 3.8241 34.3553 -8.3093 0.7647 3.4789 -5569.9508 -945.3123 -610.3701 110.8060 230.7081 8.5951 -65.5335 94.7608 -22.7303 -985.9614 -991.2923 -271.1438 -54.4491 58.1931 34.8482 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.453327 0.000000 6.182811 2.849743 0.000000 6.928053 2.417362 1.527602 0.000000 4.652621 3.571926 1.530204 2.555593 0.000000 7.401085 3.701874 2.563572 1.412898 3.376956 0.000000 7.535789 1.416074 2.566612 1.420022 3.452035 2.423972 0.000000 8.372921 4.256337 3.884465 2.485930 4.649867 1.418916 2.840890 0.000000 8.488687 2.473579 3.868015 2.465191 4.691626 2.804269 1.411804 2.460459 0.000000 8.865345 3.754115 4.373394 2.845799 5.173860 2.427922 2.443416 1.415812 1.412669 0.000000 4.111967 4.973686 2.564536 3.603537 1.416817 4.017986 4.715006 5.322928 5.863294 6.109993 0.000000 4.111886 3.373822 2.563337 3.206951 1.420054 4.180460 3.586569 5.226758 4.745801 5.445123 2.437716 0.000000 9.144345 5.775535 5.116626 3.872016 5.772127 2.556282 4.360332 1.519507 3.858748 2.558833 6.169215 6.447014 0.000000 2.797837 5.943815 3.872253 4.807577 2.468652 5.179447 5.781919 6.370358 6.867518 7.115659 1.415099 2.829731 7.129698 0.000000 2.799078 4.670792 3.867187 4.511459 2.465876 5.304479 4.893045 6.286769 5.929817 6.545546 2.824952 1.411785 7.371290 2.459701 0.000000 1.829453 5.793902 4.353362 5.150528 2.823169 5.705477 5.829563 6.772878 6.871586 7.283626 2.424905 2.427255 7.659360 1.406136 1.408659 0.000000 6.629147 3.813008 1.105503 2.156271 2.160814 2.714637 3.390435 4.104482 4.569173 4.844429 2.630201 3.456589 5.122325 4.042192 4.623743 4.830490 0.000000 6.630432 2.433731 1.104959 2.152105 2.162238 3.411080 2.672533 4.607182 4.063281 4.842793 3.304380 2.819408 5.942579 4.515412 4.165947 4.832484 1.782617 0.000000 7.227804 4.574658 2.745652 2.160439 3.390744 1.098166 3.415488 2.175488 3.902421 3.423904 3.640154 4.443306 2.753436 4.806827 5.442872 5.572032 2.516456 3.737389 0.000000 9.117995 2.728004 4.747789 3.459096 5.519446 3.902511 2.182342 3.452258 1.098243 2.179560 6.768964 5.366640 4.737056 7.709134 6.497688 7.567640 5.519078 4.766052 5.000663 0.000000 9.732959 4.640903 5.469528 3.941927 6.236371 3.426976 3.433206 2.178259 2.171906 1.096170 7.145995 6.435565 2.770001 8.099091 7.471421 8.222504 5.920699 5.916120 4.337007 2.498794 0.000000 4.967763 5.500896 2.770025 3.807787 2.179417 3.983353 5.095164 5.328371 6.204074 6.293899 1.096648 3.434937 6.012209 2.169959 3.921566 3.416188 2.376541 3.574043 3.355287 7.186642 7.325147 0.000000 4.972973 2.531637 2.757084 3.101596 2.175713 4.262044 3.034009 5.148050 4.158908 5.083879 3.429761 1.095381 6.503917 3.925106 2.173932 3.421990 3.812601 2.723677 4.769497 4.610593 6.031817 4.340048 0.000000 9.673186 6.262654 5.305963 4.220098 6.103931 2.871498 4.875114 2.183246 4.518849 3.306047 6.390719 6.967189 1.106355 7.444477 7.946840 8.139484 5.087836 6.117531 2.792307 5.428024 3.559363 6.048690 7.085105 0.000000 8.598390 6.252509 5.330483 4.234199 5.709841 2.896086 4.868756 2.181801 4.498244 3.282161 5.911185 6.360594 1.106525 6.706351 7.107316 7.246025 5.331853 6.273198 2.840593 5.399340 3.522896 5.769447 6.560320 1.779333 0.000000 9.976032 6.278701 6.023409 4.664351 6.698183 3.473356 4.878935 2.179604 4.073875 2.663872 7.181305 7.246182 1.103637 8.104396 8.160351 8.535602 6.110903 6.772857 3.823537 4.758788 2.413303 7.082775 7.192957 1.784061 1.783398 0.000000 2.926609 6.993515 4.752299 5.693473 3.461619 5.899149 6.761636 7.076486 7.812545 7.943980 2.188900 3.923658 7.668098 1.093950 3.448318 2.176414 4.731089 5.433941 5.363611 8.695692 8.905729 2.508974 5.019031 7.904311 7.148239 8.669746 0.000000 2.924897 5.006167 4.747224 5.250387 3.459615 6.094659 5.383705 6.945598 6.314138 7.027287 3.918949 2.185039 8.063856 3.446940 1.094031 2.177123 5.595604 4.918374 6.349287 6.726314 7.879419 5.015537 2.515858 8.728100 7.804691 8.764298 4.345786 0.000000 8.161423 0.988951 3.832638 3.253204 4.521532 4.410966 1.990872 4.714834 2.527253 3.929719 5.929484 4.168817 6.217127 6.841017 5.368429 6.580525 4.771117 3.373136 5.369305 2.358392 4.643665 6.482536 3.207513 6.759320 6.762481 6.570057 7.905347 5.545960 0.000000 0.8903380 0.2121471 0.1954953 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= 185 185 186 186 186 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 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= 8001 NPrTT= 40277 LenC2= 7143 LenP2D= 23593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 185 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.35243937723 -1075.43817937550 -0.085739998271 -1075.62506556967 -0.186886194160 -1075.63480360588 -0.009738036216 -1075.65709089415 -0.022287288272 -1075.65803511595 -0.000944221795 -1075.65809192457 -0.000056808622 -1075.65811148468 -0.000019560106 -1075.65811295911 -0.000001474437 -1075.65815937648 -0.000046417364 -1075.65815962540 -0.000000248928 -1075.65815952216 0.000000103240 -1075.65815973307 -0.000000210908 -1075.65815973781 -0.000000004736 -1075.65815973812 -0.000000000314 -1075.65815973817 -0.000000000044 -1075.65815973820 -0.000000000032 -1075.65815974 17 1.071993066469e+03 -4.716084330400e+03 1.473345043411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30560835e+00 -3.65828418e-01 -2.60340905e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039587739 0.008534258 0.022320850 -0.009969254 -0.023064157 -0.002658108 0.000759839 -0.010604879 -0.017600711 0.005045456 -0.003717424 -0.001934039 0.003331708 -0.001452613 -0.008048495 0.002399313 0.000140951 0.001808472 0.000812569 0.007634060 -0.001518182 0.002378498 0.006266181 0.000818104 -0.000152622 -0.000161190 0.000414439 0.004457349 -0.000535983 0.003406742 0.000990532 0.002221097 -0.002173164 0.004337137 -0.006806562 0.002414690 0.005154112 0.010371841 0.002072015 -0.001735942 0.006643491 -0.002547109 -0.000342777 -0.004378180 0.003869078 0.018462470 -0.004014249 -0.010380814 -0.000849075 0.002019049 0.004299645 0.000809939 0.005482774 0.004375662 -0.001552633 0.003765483 -0.002833820 0.002453370 -0.007170075 0.003614633 0.003807332 0.001512771 0.002498279 0.001913932 0.002619999 -0.003920009 -0.000124588 -0.000630069 -0.000617517 0.000954561 0.002890590 -0.003987649 -0.002493456 0.003983510 0.001165847 0.003119196 -0.001561234 0.002683872 -0.002687706 0.002636966 0.000002509 -0.001974997 -0.001745726 0.002459531 0.000283474 -0.000880680 -0.000004755 0.039587739 0.007235773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.66795834074 -1075.66804369780 -0.000085357062 -1075.66804362623 0.000000071579 -1075.66814006457 -0.000096438341 -1075.66813990186 0.000000162708 -1075.66814027218 -0.000000370324 -1075.66814037490 -0.000000102712 -1075.66814038369 -0.000000008793 -1075.66814038396 -0.000000000272 -1075.66814038401 -0.000000000045 -1075.66814038401 0.000000000000 -1075.66814038 11 1.071173355195e+03 -4.673709187233e+03 1.452611732120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 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0.20850 -0.23216 0.06536 0.41979 0.00028 -0.00118 -0.00505 0.00314 -0.00760 -0.00048 -0.01334 0.04027 0.00169 0.02128 0.04556 0.00713 0.04391 -0.00248 0.03672 0.02964 -0.00253 -0.02607 -0.00036 0.00063 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.22403 0.97449 1.01056 1.08617 0.92842 1.78726 1.80225 1.79811 0.22869 0.22757 0.22800 0.72416 0.91454 0.86069 0.67896 0.96352 0.89024 1.13230 0.85945 0.94491 0.90677 1.20404 0.98046 1.27082 0.44846 0.22198 0.48863 1.17420 0.81414 0.71614 0.76616 0.85366 0.95781 0.88910 0.07379 0.28771 0.17639 1.17437 0.81395 0.75306 0.38390 0.85823 0.90567 0.82697 0.00500 -0.16942 0.06015 1.17443 0.81399 0.75848 0.38396 0.86187 0.86889 0.83830 -0.05106 -0.12906 -0.03057 1.17437 0.81394 0.74834 0.57983 0.86620 0.91810 0.83217 0.15805 0.19897 0.21894 1.17444 0.81390 0.76907 0.37317 0.87106 0.78796 0.87230 0.07893 0.01232 0.11889 1.17440 0.81407 0.75537 0.37758 0.85899 0.89612 0.82456 -0.07098 -0.12626 0.03093 1.17432 0.81411 0.74446 0.52983 0.86772 0.92531 0.84170 0.12606 0.16359 0.19354 1.17440 0.81406 0.75235 0.55094 0.87452 0.90222 0.83102 0.21335 0.08512 0.21717 1.17440 0.81405 0.75256 0.55447 0.87575 0.87866 0.85500 0.12528 0.16700 0.23334 1.17439 0.81401 0.75335 0.56204 0.88022 0.89465 0.83751 0.09720 0.22428 0.12494 1.17419 0.81432 0.72286 0.73351 0.91742 0.88677 0.92640 0.22892 0.17446 0.23795 1.17438 0.81410 0.75331 0.51583 0.88882 0.88969 0.83797 0.10411 0.15688 0.07250 1.17438 0.81408 0.75315 0.52075 0.88000 0.87183 0.86450 0.04951 0.07821 0.20664 1.17451 0.81400 0.75079 0.64894 0.76637 0.91326 0.84949 0.02844 0.05857 0.10180 0.51318 0.27426 0.50763 0.24124 0.51597 0.25048 0.51346 0.27084 0.51634 0.25191 0.51581 0.25384 0.51225 0.21699 0.50846 0.26315 0.50796 0.25978 0.51154 0.26589 0.51207 0.23640 0.51209 0.23752 0.48383 0.15933 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071492 -0.457815 -0.709092 0.388130 0.510772 -0.508934 0.127961 0.465223 -0.380640 -0.415148 -0.430502 -0.362591 -0.816814 -0.207575 -0.213075 -0.106174 0.212560 0.251132 0.233552 0.215703 0.231745 0.230341 0.270755 0.228388 0.232256 0.222576 0.251531 0.250392 0.356837 0.00000 1.50155719e+00 -3.19134166e-01 -9.57461845e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8166 -0.8112 -0.2434 3.9094 -108.2416 -87.2137 -100.2127 -2.1001 7.4211 -8.2283 -9.6856 11.3423 -1.6567 -2.1001 7.4211 -8.2283 187.3068 -53.1192 -28.5176 54.2441 -15.6333 1.6510 35.9670 -7.7997 -0.0211 5.8417 -5970.4103 -968.8109 -622.7814 143.6087 261.8427 30.2272 -70.1061 99.0822 -30.8936 -1034.7499 -1050.6338 -278.3526 -64.4648 62.3729 45.2073 0 -1075.6681404 7.842E-9 2.39E-5 -7.201015,8.4327007,-1.2316857,-1.5614083,5.5173929,-6.1175421 C01 [X(C14H13Cl1O1)] 1.5015572 -0.3191342 -0.0957462 @ 0.000029295 -0.000000783 -0.000014383 -0.000033738 -0.000032092 -0.000023429 -0.000026197 -0.000031114 -0.000063185 0.000035588 0.000044258 0.000025061 0.000041794 0.000012951 -0.000023778 -0.000003212 -0.000033408 0.000036220 0.000005939 0.000020175 -0.000012163 -0.000007646 0.000027024 -0.000016713 0.000004348 0.000031873 -0.000013764 -0.000010723 -0.000040377 -0.000010218 -0.000041716 -0.000001984 0.000036753 -0.000021334 0.000032456 -0.000001860 0.000015244 0.000036796 0.000014988 0.000056498 -0.000019265 -0.000024656 0.000045972 -0.000006348 -0.000032925 -0.000068617 0.000018369 0.000039065 0.000001169 0.000018422 0.000023899 -0.000000513 0.000004491 0.000037906 -0.000008848 0.000009012 -0.000007875 0.000006498 -0.000016071 0.000006262 0.000002375 -0.000017049 0.000006557 -0.000004886 0.000015107 -0.000006291 -0.000011881 -0.000012428 0.000012398 0.000007124 -0.000015945 -0.000002941 -0.000005650 -0.000011667 -0.000012490 -0.000006170 -0.000024283 0.000010115 -0.000000551 0.000016124 -0.000004739 -0.000003715 -0.000006455 0.000005396 0.000003552 -0.000017784 0.000016790 219.60219999999993 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271876 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13881.inp" -scrdir="/scratch/" chk=000271876-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 000271876 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000080 0.000032 0.127115 0.032119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.825653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.2559735945 194 448 194 61 61 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.453328 0.000000 6.182812 2.849743 0.000000 6.928054 2.417362 1.527601 0.000000 4.652621 3.571926 1.530204 2.555593 0.000000 7.401086 3.701874 2.563571 1.412897 3.376956 0.000000 7.535789 1.416073 2.566612 1.420022 3.452035 2.423972 0.000000 8.372921 4.256337 3.884464 2.485929 4.649867 1.418916 2.840891 0.000000 8.488687 2.473579 3.868015 2.465191 4.691626 2.804269 1.411805 2.460459 0.000000 8.865345 3.754114 4.373393 2.845798 5.173860 2.427921 2.443416 1.415812 1.412669 0.000000 4.111967 4.973686 2.564536 3.603536 1.416817 4.017986 4.715006 5.322927 5.863294 6.109992 0.000000 4.111886 3.373823 2.563338 3.206951 1.420053 4.180460 3.586569 5.226758 4.745801 5.445123 2.437715 0.000000 9.144345 5.775535 5.116625 3.872016 5.772128 2.556282 4.360333 1.519507 3.858748 2.558833 6.169215 6.447014 0.000000 2.797838 5.943815 3.872253 4.807577 2.468652 5.179447 5.781919 6.370357 6.867518 7.115658 1.415100 2.829731 7.129698 0.000000 2.799079 4.670792 3.867187 4.511459 2.465876 5.304480 4.893045 6.286770 5.929818 6.545546 2.824952 1.411784 7.371291 2.459701 0.000000 1.829454 5.793902 4.353361 5.150527 2.823169 5.705477 5.829563 6.772877 6.871585 7.283626 2.424904 2.427254 7.659360 1.406135 1.408659 0.000000 6.629148 3.813008 1.105503 2.156271 2.160814 2.714637 3.390435 4.104482 4.569172 4.844428 2.630201 3.456589 5.122325 4.042192 4.623744 4.830489 0.000000 6.630432 2.433731 1.104960 2.152106 2.162238 3.411080 2.672534 4.607182 4.063282 4.842793 3.304379 2.819409 5.942580 4.515412 4.165947 4.832484 1.782617 0.000000 7.227804 4.574658 2.745652 2.160439 3.390744 1.098166 3.415488 2.175488 3.902420 3.423904 3.640154 4.443306 2.753436 4.806827 5.442873 5.572032 2.516456 3.737389 0.000000 9.117995 2.728004 4.747789 3.459095 5.519446 3.902510 2.182341 3.452258 1.098243 2.179560 6.768963 5.366640 4.737056 7.709133 6.497688 7.567640 5.519078 4.766052 5.000663 0.000000 9.732959 4.640903 5.469527 3.941926 6.236371 3.426975 3.433206 2.178259 2.171905 1.096170 7.145994 6.435565 2.770001 8.099091 7.471421 8.222504 5.920698 5.916121 4.337006 2.498793 0.000000 4.967764 5.500896 2.770025 3.807787 2.179417 3.983353 5.095164 5.328371 6.204074 6.293899 1.096648 3.434937 6.012209 2.169959 3.921566 3.416187 2.376541 3.574043 3.355287 7.186642 7.325147 0.000000 4.972973 2.531637 2.757085 3.101597 2.175713 4.262044 3.034009 5.148051 4.158908 5.083879 3.429761 1.095381 6.503917 3.925106 2.173932 3.421990 3.812601 2.723677 4.769498 4.610593 6.031818 4.340049 0.000000 9.673187 6.262654 5.305962 4.220098 6.103932 2.871498 4.875114 2.183246 4.518848 3.306047 6.390719 6.967189 1.106355 7.444477 7.946840 8.139484 5.087836 6.117531 2.792307 5.428024 3.559362 6.048691 7.085105 0.000000 8.598390 6.252509 5.330482 4.234199 5.709841 2.896087 4.868756 2.181801 4.498244 3.282162 5.911184 6.360593 1.106526 6.706351 7.107316 7.246024 5.331853 6.273199 2.840593 5.399339 3.522895 5.769447 6.560320 1.779334 0.000000 9.976033 6.278702 6.023409 4.664351 6.698184 3.473357 4.878936 2.179604 4.073875 2.663873 7.181305 7.246182 1.103638 8.104397 8.160352 8.535602 6.110903 6.772858 3.823537 4.758788 2.413303 7.082776 7.192958 1.784061 1.783399 0.000000 2.926610 6.993515 4.752299 5.693473 3.461619 5.899149 6.761636 7.076486 7.812545 7.943979 2.188900 3.923657 7.668098 1.093950 3.448318 2.176414 4.731089 5.433941 5.363611 8.695692 8.905728 2.508973 5.019031 7.904311 7.148238 8.669746 0.000000 2.924897 5.006167 4.747224 5.250387 3.459615 6.094659 5.383704 6.945598 6.314138 7.027287 3.918949 2.185039 8.063856 3.446939 1.094031 2.177123 5.595604 4.918374 6.349287 6.726314 7.879419 5.015537 2.515857 8.728100 7.804691 8.764298 4.345786 0.000000 8.161423 0.988951 3.832638 3.253204 4.521532 4.410965 1.990871 4.714834 2.527253 3.929719 5.929483 4.168817 6.217127 6.841017 5.368430 6.580525 4.771117 3.373136 5.369304 2.358392 4.643665 6.482536 3.207514 6.759320 6.762481 6.570058 7.905347 5.545960 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,11,12,14,15,9,6,3,8,5,4,16,7,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s5;s5;s8;s11;s12;s1s14s15;s3;s3;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8903381 0.2121471 0.1954953 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= 8001 NPrTT= 40277 LenC2= 7143 LenP2D= 23593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.38937985307 -1075.46431479498 -0.074934941915 -1075.63849945818 -0.174184663197 -1075.64528149891 -0.006782040731 -1075.66688557598 -0.021604077065 -1075.66795710274 -0.001071526769 -1075.66801808949 -0.000060986746 -1075.66803763877 -0.000019549282 -1075.66803937443 -0.000001735654 -1075.66807108545 -0.000031711022 -1075.66807123629 -0.000000150842 -1075.66807120616 0.000000030131 -1075.66807132984 -0.000000123686 -1075.66807133477 -0.000000004922 -1075.66807133540 -0.000000000636 -1075.66807133541 -0.000000000012 -1075.66807133543 -0.000000000017 -1075.66807134 17 1.071173731038e+03 -4.673709891935e+03 1.452612115967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614064. 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= 18915 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= 9.01D-15 1.11D-09 XBig12= 3.25D+02 9.11D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 7.40D+01 1.12D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.53D-01 1.18D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.15D-04 3.20D-03. 65 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.62D-08 2.19D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 9.74D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.25D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.556 4.142 156.209 -3.133 -17.208 119.368 326.743 15.532 318.107 -8.580 -52.104 230.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1577.100S 2018-03-15T08:53:51.000+01:00 -100.69471 -18.79857 -9.96784 -9.96031 -9.91894 -9.91728 -9.91531 -9.91408 -9.91343 -9.91201 -9.91165 -9.90788 -9.90647 -9.90493 -9.90398 -9.89262 -9.17374 -6.99941 -6.98580 -6.98552 -0.97362 -0.80259 -0.78324 -0.75793 -0.71582 -0.69389 -0.68271 -0.66915 -0.62119 -0.61067 -0.56547 -0.55520 -0.53358 -0.51545 -0.49192 -0.45371 -0.43916 -0.42610 -0.41150 -0.40756 -0.39228 -0.38374 -0.38106 -0.37524 -0.37001 -0.35432 -0.34822 -0.34329 -0.34056 -0.32508 -0.31671 -0.31212 -0.30188 -0.29880 -0.28246 -0.27499 -0.26122 -0.23210 -0.22501 -0.20927 -0.19418 -0.04701 -0.04268 -0.03608 -0.02339 -0.00800 0.02574 0.08142 0.08533 0.09374 0.10029 0.10492 0.11036 0.13553 0.14173 0.14301 0.14844 0.15151 0.15713 0.16150 0.16418 0.17558 0.18302 0.18353 0.19244 0.20805 0.21519 0.22440 0.23046 0.24718 0.25741 0.26750 0.28026 0.28232 0.29182 0.30101 0.30503 0.31398 0.32168 0.33145 0.34321 0.34830 0.35586 0.35736 0.35901 0.36781 0.37614 0.37802 0.38266 0.39326 0.39974 0.40363 0.40556 0.40944 0.41952 0.42080 0.43243 0.43992 0.44636 0.46051 0.46783 0.48132 0.50541 0.51147 0.52988 0.53760 0.54911 0.55709 0.57094 0.59594 0.61946 0.62849 0.63637 0.65169 0.65930 0.69148 0.69469 0.69568 0.71885 0.72534 0.74650 0.76233 0.77964 0.79606 0.81868 0.85893 0.87766 0.89883 0.90628 0.92969 0.95266 0.95904 0.97440 0.98902 1.00533 1.03296 1.04626 1.06340 1.06719 1.07751 1.10083 1.12074 1.13050 1.15925 1.18279 1.18957 1.26727 1.28311 1.30861 1.35113 1.42904 1.43803 1.46716 1.74367 5.88281 5.91379 5.91845 8.80705 22.25873 22.35550 22.52035 22.54582 22.57021 22.57976 22.62692 22.63595 22.66511 22.68222 22.69074 22.70600 22.77221 22.79946 41.52419 217.70765 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071511 -0.457821 -0.709131 0.388190 0.510877 -0.509017 0.127971 0.465310 -0.380564 -0.415200 -0.430484 -0.362652 -0.816840 -0.207682 -0.213046 -0.106124 0.212553 0.251122 0.233577 0.215674 0.231755 0.230306 0.270770 0.228378 0.232252 0.222576 0.251555 0.250376 0.356829 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 Cl O C C C C C C C C C C C C C C -0.071511 -0.100992 -0.245456 0.388190 0.510877 -0.275440 0.127971 0.465310 -0.164890 -0.183444 -0.200178 -0.091882 -0.133634 0.043873 0.037330 -0.106124 0.00000 1.52072978e+00 2.30318273e-01 1.47474314e-02 2.03556490e+02 4.14213779e+00 1.56209145e+02 -3.13307194e+00 -1.72084257e+01 1.19367686e+02 -17.4001 -2.2502 -0.0026 -0.0006 0.0009 9.9144 15.5114 19.4038 27.1418 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 5.1451 19.2277 27.0352 50.1945 106.7077 135.4756 177.3365 196.9032 261.7044 286.6391 310.6466 333.9069 346.8234 365.5012 382.4381 408.7228 428.6222 453.7808 474.1845 491.0211 547.3081 600.8982 627.4287 638.5878 703.3102 711.3447 733.2434 764.8219 794.9501 797.8779 829.0567 842.3580 898.1778 916.7314 931.6839 934.0079 954.3591 972.1162 999.9931 1004.5643 1048.1441 1070.6529 1079.4056 1103.2253 1156.2186 1158.3946 1179.0396 1184.8091 1202.9743 1233.3388 1257.4693 1294.3180 1304.9123 1308.8787 1376.2749 1383.8260 1396.0971 1399.2546 1419.6644 1465.3478 1470.0677 1476.4372 1477.8326 1502.1315 1587.6535 1597.7916 1610.2187 1620.9851 2975.1520 3002.4365 3052.2980 3060.3787 3082.1112 3108.2338 3111.7014 3125.8220 3140.5413 3144.7930 3165.9642 3169.8776 3584.6933 1.0653 3.5893 5.3272 5.7225 6.8664 4.4220 6.1285 5.1129 3.4289 4.8425 3.9327 1.8942 1.7657 2.5558 4.9449 2.9042 3.7356 3.4692 4.2256 3.2107 3.5897 5.2250 6.7600 4.3651 4.6426 3.9571 4.3972 3.6155 2.3181 1.6602 1.3256 1.7279 1.4076 2.3391 1.5741 1.6488 1.5069 1.3596 4.4623 1.5745 1.5336 2.6871 2.2367 1.3992 1.1852 1.5677 1.1567 1.1474 2.8580 2.0495 3.5356 1.3321 1.4445 1.3616 7.4880 4.4909 2.5485 1.3427 3.4055 1.2121 1.0459 1.8674 1.2274 2.5264 7.4533 6.2343 6.3715 6.6402 1.0372 1.0597 1.0978 1.1022 1.0985 1.0882 1.0912 1.0898 1.0960 1.0893 1.0952 1.0967 1.0660 0.0000 0.0008 0.0023 0.0085 0.0461 0.0478 0.1136 0.1168 0.1384 0.2344 0.2236 0.1244 0.1251 0.2012 0.4261 0.2858 0.4044 0.4209 0.5598 0.4561 0.6335 1.1116 1.5679 1.0488 1.3530 1.1797 1.3929 1.2461 0.8631 0.6227 0.5368 0.7224 0.6690 1.1582 0.8050 0.8475 0.8086 0.7570 2.6291 0.9362 0.9927 1.8148 1.5355 1.0033 0.9335 1.2395 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