Gaussian 09 GINC-KIMIK2065 CBGUSER 000013752 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.26199999999983 0 1 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7682.inp" -scrdir="/scratch/" chk=000013752.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013752 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 19 10 12 12 11 9 9 11 12 13 8 10 14 17 11 20 21 22 23 15 16 18 24 19 25 18 19 26 27 1.804 1.7533 1.6724 1.2291 1.2541 1.2542 1.3939 1.3853 1.4618 1.2497 1.4613 1.405 1.4199 1.5097 1.0978 1.0929 1.0942 1.0943 1.3915 1.3917 1.3949 1.0868 1.3949 1.0868 1.395 1.395 1.0871 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 12 8 7 4 4 5 1 1 1 7 7 11 3 3 6 1 1 2 6 6 6 21 21 22 8 8 15 14 14 18 14 14 19 9 9 18 15 15 17 16 16 17 1 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 12 13 13 10 14 5 17 17 7 11 20 11 20 20 6 10 10 2 6 6 21 22 23 22 23 23 15 16 16 18 24 24 19 25 25 18 19 19 17 26 26 17 27 27 94.3153 117.6775 119.5493 122.7729 111.7037 109.7484 122.5336 118.7361 118.7303 116.9782 106.283 108.0612 106.6119 111.652 106.6444 126.0652 121.9395 111.9952 121.9872 109.7212 128.2915 111.6483 108.9972 109.0039 109.16 109.1442 108.8427 119.765 119.7705 120.4644 119.7683 120.6857 119.5461 119.773 120.6765 119.5504 120.0014 120.0027 119.9959 120.0031 117.9458 122.0511 119.9953 117.9421 122.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 12 12 13 13 11 11 13 13 11 11 11 12 12 12 10 8 8 8 7 7 4 4 5 5 1 1 7 7 20 20 8 8 16 16 8 8 15 15 14 14 24 24 14 14 25 25 9 9 19 19 9 9 18 18 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 10 10 10 14 14 17 17 17 17 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 11 20 2 6 3 10 3 10 1 2 1 2 21 22 23 21 22 23 14 1 11 20 15 16 18 19 18 19 3 6 3 6 3 6 18 24 18 24 19 25 19 25 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 27 119.679 0.8044 -113.3451 179.4943 -0.5955 -179.4416 0.4589 0.3913 -179.7082 0.1798 -179.9172 -179.6473 0.2557 0.2249 -120.4454 120.88 -179.951 59.3787 -59.296 179.9384 94.3999 -146.9022 -30.7964 90.0 -89.9839 -0.0039 -179.9889 179.9567 -0.0283 179.0667 -0.8385 53.5925 -126.3128 -65.8183 114.2765 -179.9808 0.0528 0.0031 -179.9633 179.9884 -0.0561 0.0046 179.96 -0.0118 -179.9938 179.9549 -0.027 -0.0034 179.9868 -179.9594 0.0308 -179.972 0.0092 0.013 179.9942 179.9796 -0.0102 -0.0054 -179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 7674 LenP2D= 24377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.14D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00485 0.00743 0.00872 0.01299 0.01398 0.01464 0.01698 0.01950 0.02152 0.02156 0.02162 0.02168 0.02178 0.02202 0.02233 0.02450 0.04267 0.05968 0.06584 0.07599 0.07775 0.08265 0.08921 0.09786 0.14208 0.14796 0.15918 0.16002 0.16012 0.16050 0.16075 0.16172 0.18755 0.21703 0.22412 0.22793 0.23815 0.24271 0.24929 0.24997 0.25010 0.25040 0.25091 0.25199 0.25939 0.28025 0.29184 0.30433 0.32141 0.34045 0.34336 0.34397 0.34523 0.35154 0.35174 0.35222 0.35331 0.36692 0.39215 0.40573 0.41583 0.42545 0.42831 0.44058 0.45756 0.46492 0.46649 0.46875 0.47590 0.49838 0.76222 0.81710 0.83849 0.91261 RFO step: Lambda=-4.80841757D-07. 1 2 3 0.00253247 0.00000299 0.00000000 0.00000206 0.00000081 0.00000081 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 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 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 3.59026 3.46133 3.17084 2.36458 2.43836 2.43864 2.67213 2.64578 2.78941 2.45876 2.81103 2.72345 2.81211 2.91135 2.08761 2.08044 2.08281 2.08288 2.68059 2.69076 2.65904 2.06746 2.65150 2.06659 2.66721 2.67546 2.06470 2.06550 1.60401 2.07192 2.09788 2.11333 1.93547 1.99413 2.16971 2.05699 2.05649 1.89572 1.85523 1.91817 1.89735 1.96090 1.93304 2.17130 2.14938 1.96238 2.14710 1.92818 2.20773 1.87483 1.91529 1.91907 1.92914 1.92906 1.89654 2.00126 2.17647 2.10545 2.09748 2.06720 2.11851 2.08703 2.07886 2.11729 2.07249 2.07232 2.13838 2.06413 2.13083 2.08822 2.07391 2.12875 2.08052 1.97375 -0.06510 -2.15779 -3.11587 0.04478 3.11309 -0.04529 -0.01728 3.10752 -0.00842 -3.13013 3.12185 0.00014 -0.01850 -2.11647 2.08155 3.13458 1.03661 -1.04855 -3.12804 2.03781 -2.23371 -0.08795 -3.08370 0.06283 -0.00182 3.13872 3.13974 -0.00291 -3.08525 0.07289 1.16017 -1.96488 -1.00226 2.15588 -3.14022 0.00350 -0.00334 3.14037 3.13662 -0.00352 0.00024 -3.13989 0.00387 -3.13962 -3.13991 -0.00021 0.00217 -3.14008 -3.14091 0.00003 3.13906 -0.00068 -0.00143 -3.14118 3.14108 0.00013 -0.00160 3.14062 0.00008 -0.00007 0.00001 0.00004 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00019 -0.00009 -0.00017 -0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00015 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00015 -0.00016 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00002 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00004 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00032 0.00013 -0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00005 0.00014 -0.00009 -0.00003 -0.00014 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00015 -0.00006 0.00000 0.00004 0.00002 0.00009 -0.00006 0.00000 0.00000 -0.00009 0.00005 -0.00004 0.00000 0.00022 0.00000 -0.00004 0.00001 0.00002 -0.00011 0.00001 -0.00018 0.00013 0.00013 0.00002 -0.00003 0.00000 0.00005 -0.00006 0.00001 0.00006 0.00007 -0.00006 -0.00006 0.00000 0.00001 0.00004 0.00062 -0.00081 0.00019 -0.00015 0.00023 -0.00007 -0.00008 0.00009 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00008 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00004 0.00003 0.00066 0.00032 -0.00025 0.00054 -0.00062 0.00017 -0.00057 -0.00093 -0.00019 -0.00055 0.00021 0.00021 0.00023 -0.00017 -0.00018 -0.00015 -0.00017 0.00022 0.00024 0.00044 -0.00232 -0.00270 0.00004 0.00001 0.00007 0.00004 0.00053 -0.00025 0.00060 -0.00018 0.00033 -0.00044 -0.00025 -0.00033 0.00010 0.00002 0.00042 0.00030 0.00003 -0.00010 -0.00018 -0.00007 -0.00010 0.00002 -0.00006 0.00004 0.00006 0.00017 0.00012 0.00001 0.00015 0.00004 0.00000 -0.00010 -0.00003 -0.00013 0.00051 -0.00021 0.00011 0.00010 0.00004 0.00003 -0.00005 0.00008 0.00001 -0.00028 -0.00042 -0.00029 -0.00024 0.00011 0.00003 -0.00004 -0.00001 0.00004 -0.00005 0.00014 0.00009 -0.00002 0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00008 0.00007 -0.00001 0.00009 -0.00034 0.00008 0.00005 -0.00013 0.00021 -0.00018 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 0.00012 0.00009 0.00014 -0.00019 -0.00012 0.00002 0.00013 0.00006 -0.00007 -0.00002 -0.00017 0.00038 -0.00021 0.00005 0.00020 -0.00026 0.00016 -0.00005 -0.00011 0.00006 0.00012 -0.00018 0.00015 -0.00022 0.00007 0.00003 -0.00023 0.00020 0.00024 0.00025 0.00037 0.00088 -0.00076 -0.00333 -0.00101 -0.00210 0.00021 0.00118 -0.00054 -0.00006 -0.00177 -0.00160 -0.00160 -0.00168 -0.00035 -0.00035 -0.00043 -0.00062 0.00178 0.00167 0.00162 0.00329 0.00430 0.00081 0.00072 0.00069 0.00059 0.00261 0.00033 0.00246 0.00018 0.00251 0.00023 0.00065 0.00082 -0.00032 -0.00015 -0.00088 -0.00069 0.00020 0.00038 0.00033 0.00006 0.00015 -0.00012 -0.00008 0.00001 -0.00027 -0.00018 -0.00032 -0.00005 -0.00022 0.00005 0.00019 0.00010 0.00009 0.00000 0.00083 -0.00009 0.00008 0.00013 0.00003 0.00001 -0.00008 0.00005 0.00004 -0.00033 -0.00028 -0.00038 -0.00027 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00006 0.00004 0.00010 -0.00002 0.00002 0.00000 -0.00009 -0.00003 0.00003 -0.00001 0.00031 -0.00034 0.00004 0.00007 -0.00011 0.00010 -0.00018 -0.00016 0.00011 0.00011 0.00000 -0.00006 -0.00006 0.00017 0.00002 0.00014 -0.00013 -0.00005 -0.00004 0.00007 0.00005 -0.00006 0.00002 0.00045 -0.00043 -0.00002 -0.00010 0.00043 -0.00033 0.00008 0.00004 -0.00012 0.00011 0.00008 -0.00019 0.00020 -0.00030 0.00010 0.00003 -0.00025 0.00022 0.00030 0.00021 0.00040 0.00154 -0.00045 -0.00357 -0.00047 -0.00273 0.00038 0.00061 -0.00146 -0.00024 -0.00232 -0.00139 -0.00140 -0.00145 -0.00052 -0.00053 -0.00058 -0.00079 0.00200 0.00191 0.00206 0.00096 0.00161 0.00086 0.00073 0.00076 0.00063 0.00314 0.00008 0.00306 0.00000 0.00285 -0.00022 0.00039 0.00048 -0.00023 -0.00014 -0.00045 -0.00040 0.00023 0.00029 0.00014 -0.00001 0.00005 -0.00010 -0.00014 0.00005 -0.00020 -0.00001 -0.00020 -0.00004 -0.00007 0.00009 0.00020 0.00000 0.00007 -0.00013 3.59109 3.46125 3.17092 2.36471 2.43839 2.43866 2.67206 2.64583 2.78945 2.45844 2.81075 2.72308 2.81184 2.91131 2.08762 2.08043 2.08279 2.08290 2.68056 2.69075 2.65907 2.06743 2.65156 2.06663 2.66731 2.67544 2.06471 2.06550 1.60392 2.07190 2.09791 2.11332 1.93578 1.99379 2.16975 2.05706 2.05638 1.89583 1.85505 1.91801 1.89746 1.96101 1.93304 2.17124 2.14932 1.96254 2.14712 1.92832 2.20760 1.87478 1.91525 1.91914 1.92919 1.92900 1.89657 2.00171 2.17604 2.10542 2.09737 2.06763 2.11818 2.08711 2.07890 2.11717 2.07260 2.07240 2.13819 2.06433 2.13053 2.08832 2.07394 2.12850 2.08075 1.97405 -0.06489 -2.15739 -3.11434 0.04434 3.10952 -0.04576 -0.02001 3.10790 -0.00781 -3.13159 3.12160 -0.00217 -0.01988 -2.11787 2.08011 3.13406 1.03608 -1.04913 -3.12883 2.03982 -2.23180 -0.08589 -3.08274 0.06444 -0.00096 3.13945 3.14050 -0.00227 -3.08211 0.07296 1.16323 -1.96488 -0.99942 2.15566 -3.13983 0.00398 -0.00357 3.14023 3.13617 -0.00391 0.00047 -3.13961 0.00401 -3.13963 -3.13986 -0.00031 0.00203 -3.14002 -3.14112 0.00002 3.13887 -0.00073 -0.00150 -3.14110 3.14128 0.00013 -0.00154 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000040 0.008686 0.002532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.583228e-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 1 1 2 3 4 5 6 6 6 7 7 8 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 19 10 12 12 11 9 9 11 12 13 8 10 14 17 11 20 21 22 23 15 16 18 24 19 25 18 19 26 27 1.8999 1.8317 1.6779 1.2513 1.2903 1.2905 1.414 1.4001 1.4761 1.3011 1.4875 1.4412 1.4881 1.5406 1.1047 1.1009 1.1022 1.1022 1.4185 1.4239 1.4071 1.0941 1.4031 1.0936 1.4114 1.4158 1.0926 1.093 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 10 11 11 12 8 7 4 4 5 1 1 1 7 7 11 3 3 6 1 1 2 6 6 6 21 21 22 8 8 15 14 14 18 14 14 19 9 9 18 15 15 17 16 16 17 1 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 12 13 13 10 14 5 17 17 7 11 20 11 20 20 6 10 10 2 6 6 21 22 23 22 23 23 15 16 16 18 24 24 19 25 25 18 19 19 17 26 26 17 27 27 91.9031 118.7126 120.1995 121.0847 110.8945 114.2555 124.3152 117.8569 117.828 108.617 106.297 109.903 108.7103 112.3512 110.7553 124.4064 123.1505 112.4358 123.0197 110.4764 126.4937 107.4198 109.7379 109.9547 110.5313 110.5268 108.6639 114.6635 124.7027 120.6332 120.1765 118.4417 121.3817 119.5778 119.1101 121.312 118.7449 118.7352 122.5199 118.2657 122.0877 119.6465 118.8264 121.9684 119.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 12 12 13 13 11 11 13 13 11 11 11 12 12 12 10 8 8 8 7 7 4 4 5 5 1 1 7 7 20 20 8 8 16 16 8 8 15 15 14 14 24 24 14 14 25 25 9 9 19 19 9 9 18 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 10 10 10 14 14 17 17 17 17 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 11 20 2 6 3 10 3 10 1 2 1 2 21 22 23 21 22 23 14 1 11 20 15 16 18 19 18 19 3 6 3 6 3 6 18 24 18 24 19 25 19 25 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 113.0876 -3.7301 -123.6321 -178.5264 2.566 178.3672 -2.5949 -0.99 178.0479 -0.4825 -179.3432 178.8688 0.0081 -1.0599 -121.265 119.2643 179.5984 59.3932 -60.0775 -179.2232 116.7582 -127.982 -5.0393 -176.6829 3.6001 -0.1042 179.8354 179.8938 -0.1666 -176.7721 4.176 66.4727 -112.5793 -57.4254 123.5227 -179.9212 0.2004 -0.1916 179.9301 179.7151 -0.2014 0.014 -179.9026 0.2215 -179.887 -179.9038 -0.0123 0.1243 -179.9131 -179.961 0.0016 179.8551 -0.0392 -0.0821 -179.9764 179.9709 0.0073 -0.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.26199999999983 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996287 0.000000 3.847629 5.078790 0.000000 9.028770 11.368384 9.016482 0.000000 9.410796 11.804240 8.532654 2.199503 0.000000 2.575371 2.754507 2.338957 9.969021 9.953095 0.000000 2.789561 5.291724 2.821293 6.825995 6.826158 3.431482 0.000000 3.425931 6.236359 3.768431 6.307717 6.307800 4.537069 1.249713 0.000000 8.570325 10.979658 8.153215 1.254138 1.254225 9.333431 6.144055 5.608224 0.000000 1.803964 4.248714 2.398589 8.259912 8.259682 2.407977 1.461343 2.246783 7.590597 0.000000 2.657203 3.988288 1.229107 9.030630 8.835990 1.393867 2.382477 3.435418 8.290717 1.509709 0.000000 1.753333 1.672401 3.542955 10.113256 10.373209 1.385318 3.709655 4.685442 9.612958 2.608536 2.378194 0.000000 3.994362 3.213994 2.851944 10.961118 10.822781 1.461751 4.673419 5.828017 10.292840 3.784181 2.467640 2.499624 0.000000 4.614359 7.310616 4.625105 4.930364 4.930436 5.598809 2.173074 1.404966 4.203259 3.508901 4.489998 5.805084 6.789159 0.000000 5.003031 7.613394 5.700784 4.116741 4.718232 6.302515 3.030348 2.418942 3.714314 4.335260 5.393355 6.281624 7.524651 1.391494 0.000000 5.724199 8.309790 4.813384 4.718093 4.116635 6.274433 3.030472 2.419220 3.714216 4.334609 5.026431 6.730860 7.300932 1.391738 2.415970 0.000000 7.202656 9.691708 6.876864 2.302448 2.302453 8.019999 4.758118 4.188323 1.419901 6.193537 6.955057 8.283867 9.042657 2.783357 2.416165 2.416031 0.000000 6.352108 8.845492 6.743107 2.722526 3.567395 7.499142 4.260651 3.693819 2.437789 5.642622 6.574036 7.546607 8.630782 2.410306 1.394945 2.789714 1.394958 0.000000 6.934411 9.451609 6.011608 3.567392 2.722493 7.475606 4.260793 3.694020 2.437826 5.642147 6.276550 7.924512 8.436500 2.410515 2.789901 1.394877 1.394982 2.416110 0.000000 2.384832 4.862853 2.723595 8.689007 8.555291 3.065786 2.127095 2.403346 7.950854 1.097801 2.105664 3.282318 4.357269 3.776304 4.754609 4.480356 6.536512 6.071503 5.859200 0.000000 4.676731 4.295330 2.431909 10.884926 10.536055 2.123608 4.774593 5.906906 10.125022 4.048925 2.559912 3.404722 1.092859 6.777026 7.639948 7.081892 8.913182 8.669273 8.181773 4.533636 0.000000 4.372167 3.135505 3.596272 10.984734 10.970408 2.091692 5.086897 6.303604 10.401360 4.380665 3.176275 2.791618 1.094160 7.140008 7.719560 7.696621 9.214511 8.751258 8.731111 5.122073 1.782258 0.000000 4.376231 3.131145 3.604116 11.946522 11.813243 2.091851 5.467366 6.548276 11.274786 4.379489 3.178998 2.791230 1.094259 7.620971 8.378650 8.168051 9.992139 9.545800 9.361534 4.776544 1.782164 1.779880 0.000000 4.509153 7.074683 5.948383 4.769092 5.676036 6.142636 3.154505 2.658907 4.585411 4.242603 5.419598 5.887912 7.434477 2.158883 1.086764 3.403879 3.397929 2.149897 3.876641 4.725864 7.704085 7.577666 8.230838 0.000000 5.841273 8.355546 4.330009 5.675967 4.769103 6.090965 3.154484 2.659097 4.585412 4.241162 4.749148 6.714563 7.025403 2.158998 3.403771 1.086754 3.397852 3.876445 2.149874 4.220957 6.686197 7.535798 7.844209 4.306749 0.000000 6.861631 9.244184 7.624199 2.455630 3.945714 8.162271 5.063763 4.549986 2.699479 6.388932 7.356034 8.076487 9.303170 3.381763 2.132805 3.876276 2.176480 1.087065 3.414625 6.876726 9.421610 9.335158 10.215760 2.440337 4.963028 0.000000 7.808041 10.264336 6.432640 3.945825 2.455796 8.123209 5.063759 4.550064 2.699675 6.387950 6.873602 8.701727 8.977387 3.381841 3.876338 2.132605 2.176519 3.414580 1.086945 6.537577 8.603378 9.301035 9.904745 4.963100 2.440217 4.336695 0.000000 0.8644652 0.1098115 0.1043728 -14.22069 -14.10621 -14.10420 -14.09995 -10.05684 -10.03681 -10.00093 -9.98235 -9.98010 -9.95861 -9.95020 -9.94991 -9.94752 -9.94690 -7.75442 -7.68703 -5.77727 -5.77174 -5.76374 -5.71017 -5.70439 -5.69722 -1.15056 -1.04412 -1.02729 -0.98067 -0.95428 -0.85331 -0.82941 -0.79079 -0.76189 -0.72860 -0.72300 -0.68893 -0.66577 -0.62298 -0.60396 -0.59743 -0.55591 -0.54114 -0.52595 -0.49794 -0.49679 -0.48734 -0.47622 -0.46759 -0.46064 -0.43914 -0.43734 -0.42631 -0.42010 -0.41261 -0.40099 -0.39126 -0.38418 -0.38086 -0.36872 -0.36357 -0.35928 -0.35795 -0.34126 -0.27806 -0.27793 -0.26911 -0.26762 -0.26679 -0.26530 -0.24615 -0.24026 -0.23083 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5.16811 5.20040 7.28786 7.47045 22.24060 22.35708 22.40946 22.51526 22.52309 22.53559 22.56509 22.60811 22.67021 22.75799 31.33180 31.37152 31.42785 31.50217 41.45996 41.49959 41.57643 191.51936 191.73907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.15011 -88.08501 -18.79949 -18.79947 -18.79870 -14.22069 -14.10621 -14.10420 -14.09995 -10.05684 -10.03681 -10.00093 -9.98235 -9.98010 -9.95861 -9.95020 -9.94991 -9.94752 -9.94690 -7.75442 -7.68703 -5.77727 -5.77174 -5.76374 -5.71017 -5.70439 -5.69722 -1.15056 -1.04412 -1.02729 -0.98067 -0.95428 -0.85331 -0.82941 -0.79079 -0.76189 -0.72860 -0.72300 -0.68893 -0.66577 -0.62298 -0.60396 -0.59743 -0.55591 -0.54114 -0.52595 -0.49794 -0.49679 -0.48734 -0.47622 -0.46759 -0.46064 -0.43914 -0.43734 -0.42631 -0.42010 -0.41261 -0.40099 -0.39126 -0.38418 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154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74110 1.22726 0.97861 1.00659 1.09959 0.83009 1.79473 1.79722 1.80409 0.21079 0.21039 0.20905 0.66110 0.69474 0.78373 0.39455 0.46508 0.64144 0.74106 1.22732 0.97793 1.00852 1.08106 0.85867 1.79443 1.80297 1.79811 0.21235 0.21051 0.21182 0.63751 0.75402 0.68161 0.46124 0.69251 0.67573 1.13252 0.85914 0.97972 0.84352 1.19539 1.07103 1.11761 0.38683 0.20850 0.37617 1.13267 0.85888 0.98560 0.92072 1.25944 1.02210 1.03915 0.39171 0.24752 0.34222 1.13267 0.85888 0.98564 0.92084 1.22298 0.99771 1.09983 0.37139 0.23390 0.37594 1.15919 0.83101 0.83455 0.64878 1.03338 0.98608 1.07843 0.16121 0.00604 0.29918 1.16009 0.82983 0.91919 0.86101 0.91086 0.78488 1.12082 -0.04372 0.23080 0.16894 1.15989 0.83004 0.90671 0.85429 0.95585 0.80199 1.11803 -0.02264 0.24485 0.20161 1.15952 0.83050 0.89818 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0.8685 -1.7418 5.0461 -155.6152 -125.8664 -122.7334 -11.4137 -9.4388 0.5493 -20.8769 8.8719 12.0050 -11.4137 -9.4388 0.5493 -46.1136 59.9703 0.8969 97.6935 96.1174 -48.6410 51.8664 33.8381 -5.9326 -13.4032 -12846.0450 -1195.9547 -561.6175 -752.0157 -302.4267 -319.1356 6.1309 85.9949 8.4659 -2153.8257 -1934.6918 -289.8789 84.1971 -0.5914 -118.3075 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 0 288.26199999999983 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085453 0.000000 3.980471 5.103217 0.000000 9.654691 12.200743 9.473119 0.000000 9.264705 11.411678 9.176547 2.282034 0.000000 2.666354 2.751379 2.358976 10.588570 10.006527 0.000000 2.761656 5.210089 3.034006 7.278000 6.952787 3.412913 0.000000 3.637832 6.380398 3.753180 6.397200 6.439449 4.560866 1.301121 0.000000 8.808349 11.198131 8.681390 1.290324 1.290475 9.659175 6.429462 5.713570 0.000000 1.899884 4.337898 2.459177 8.643378 8.429923 2.456790 1.487531 2.299178 7.860965 0.000000 2.761484 4.021591 1.251283 9.521895 9.145909 1.414031 2.461004 3.431013 8.677840 1.540618 0.000000 1.831660 1.677938 3.593427 10.817679 10.195709 1.400086 3.646172 4.797807 9.871897 2.682474 2.421145 0.000000 4.091024 3.161267 2.873965 11.631979 10.927722 1.476093 4.682858 5.830039 10.665180 3.849530 2.505624 2.504625 0.000000 4.791270 7.420633 4.804892 5.012661 5.009329 5.688594 2.304473 1.441189 4.276691 3.630953 4.613477 5.918469 6.870269 0.000000 5.907731 8.698324 5.800561 4.177710 4.800455 6.915654 3.565810 2.407353 3.778274 4.703675 5.738745 7.164044 8.105012 1.418509 0.000000 5.194637 7.455009 5.267213 4.807769 4.175551 5.910629 2.787369 2.537925 3.782198 4.272108 5.041456 6.103822 6.970455 1.423887 2.469405 0.000000 7.378141 9.838465 7.282085 2.381976 2.381742 8.243576 4.965559 4.225912 1.488103 6.382326 7.236294 8.461469 9.298126 2.788591 2.419312 2.426692 0.000000 7.133252 9.841478 6.987562 2.771484 3.650661 8.117312 4.749346 3.717385 2.495342 6.008485 6.978411 8.359963 9.252629 2.449231 1.407103 2.851356 1.411426 0.000000 6.545618 8.751611 6.545349 3.654762 2.772993 7.271289 4.186907 3.796080 2.498941 5.669217 6.409607 7.461735 8.268311 2.443054 2.839260 1.403115 1.415793 2.478935 0.000000 2.501792 5.075368 2.800828 8.734326 8.805385 3.221229 2.164021 2.381604 8.093041 1.104716 2.190927 3.463698 4.539458 3.822235 4.613645 4.765062 6.606023 5.999285 6.110788 0.000000 4.732437 4.243908 2.370517 11.423882 10.786459 2.088988 4.764695 5.802332 10.495965 4.042997 2.522888 3.384318 1.100921 6.791575 7.954264 6.931195 9.151149 9.074870 8.185305 4.630839 0.000000 4.480871 3.076377 3.642566 11.781016 10.869134 2.119555 5.050159 6.284483 10.735395 4.450196 3.230688 2.803265 1.102175 7.176330 8.491319 7.059640 9.430571 9.545847 8.288471 5.292512 1.810510 0.000000 4.473039 3.088432 3.614844 12.597245 11.958147 2.122314 5.504491 6.605999 11.658118 4.465693 3.221260 2.811227 1.102212 7.746292 8.940274 7.939784 10.264670 10.145351 9.267626 5.005617 1.810491 1.790864 0.000000 5.971735 8.881814 5.828384 4.861307 5.784793 7.043577 3.855750 2.564641 4.677405 4.709102 5.799000 7.304117 8.264929 2.165032 1.094051 3.447678 3.425942 2.186361 3.932730 4.363018 8.094503 8.777288 9.011246 0.000000 4.676253 6.616142 4.869200 5.788221 4.853366 5.206186 2.499867 2.785863 4.677241 3.932707 4.531839 5.364722 6.198385 2.176803 3.451146 1.093590 3.431230 3.944599 2.181641 4.649940 6.238460 6.171690 7.191091 4.333849 0.000000 8.041849 10.831780 7.844089 2.425414 3.971937 9.076926 5.720750 4.599231 2.691057 6.896109 7.889629 9.329238 10.219881 3.453091 2.192503 3.943423 2.170594 1.092591 3.457507 6.764480 10.007171 10.560585 11.087707 2.557232 5.036849 0.000000 7.121287 9.056403 7.152794 3.968538 2.419564 7.728891 4.898919 4.715814 2.687531 6.380942 7.002081 7.892781 8.626157 3.449218 3.931585 2.188007 2.170094 3.454014 1.093015 6.943654 8.568159 8.510438 9.658326 5.025329 2.550161 4.335768 0.000000 0.8511633 0.1020511 0.1003825 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= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 7589 LenP2D= 23994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1624.92032446703 -1624.24590538617 0.674419080859 -1624.87479044165 -0.628885055477 -1625.20191302267 -0.327122581024 -1625.28426921906 -0.082356196390 -1625.30035696806 -0.016087748996 -1625.31175062391 -0.011393655851 -1625.32388386029 -0.012133236380 -1625.32481160356 -0.000927743267 -1625.32492268395 -0.000111080399 -1625.32493088163 -0.000008197671 -1625.32512507206 -0.000194190433 -1625.32512363903 0.000001433034 -1625.32512584574 -0.000002206717 -1625.32512590751 -0.000000061762 -1625.32512602101 -0.000000113501 -1625.32512605474 -0.000000033730 -1625.32512605802 -0.000000003282 -1625.32512605832 -0.000000000305 -1625.32512605832 0.000000000000 -1625.32512605836 -0.000000000033 -1625.32512606 21 1.621095064757e+03 -6.921498163497e+03 2.128556678925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83166604e+00 3.41696349e-01 -6.85285443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012685268 -0.048682548 -0.016040537 -0.006457130 0.000052102 0.003570999 0.006544100 0.033293472 0.004902699 0.016416400 -0.046284700 0.017231812 0.020938422 0.047347851 -0.002865308 -0.006057229 0.013215153 0.006799615 -0.033065441 -0.001573932 0.037158417 0.017580057 -0.005790638 -0.034929151 0.001033039 0.000147253 0.000331984 -0.008845084 0.026193631 -0.013461541 -0.002236595 -0.012139944 -0.002340699 -0.014586061 0.002121534 0.013692302 -0.009031784 -0.004202664 0.004715937 0.016080833 -0.001727829 -0.003262385 0.003138478 -0.012696602 0.002284240 0.004246263 0.012137881 -0.003443753 -0.022965810 -0.000798546 -0.008949853 -0.002804548 -0.017023538 0.002107666 -0.001307044 0.016431906 -0.005058631 0.004023545 -0.000855857 -0.007243342 0.007197134 0.002299143 -0.004015394 -0.002048617 -0.001692168 0.005549522 -0.006306946 -0.000177868 -0.000378701 -0.003495330 -0.003796366 -0.000415981 -0.003279810 0.003500469 -0.001806617 0.006267978 -0.000418923 0.003078071 0.006335914 0.001121726 0.002788629 0.048682548 0.014718590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1625.36136826072 -1625.36183753024 -0.000469269513 -1625.36183797347 -0.000000443233 -1625.36184059038 -0.000002616906 -1625.36184420561 -0.000003615235 -1625.36188963598 -0.000045430371 -1625.36188985891 -0.000000222929 -1625.36188921902 0.000000639887 -1625.36188991768 -0.000000698655 -1625.36189003384 -0.000000116164 -1625.36189003617 -0.000000002323 -1625.36189003684 -0.000000000673 -1625.36189003686 -0.000000000022 -1625.36189003690 -0.000000000041 -1625.36189004 14 1.619673039509e+03 -6.853805332168e+03 2.095870693503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145468 -88.084690 -18.815351 -18.815250 -18.800069 -14.225836 -14.105511 -14.088939 -14.087753 -10.061005 -10.037382 -10.006331 -9.998536 -9.984409 -9.959067 -9.959067 -9.958847 -9.956623 -9.954353 -7.746342 -7.686482 -5.769330 -5.764729 -5.755867 -5.709572 -5.703972 -5.696702 -1.124730 -1.016650 -0.989912 -0.969762 -0.936872 -0.842368 -0.806103 -0.771048 -0.748963 -0.729502 -0.708072 -0.678298 -0.654738 -0.615275 -0.604288 -0.587130 -0.551548 -0.525436 -0.517650 -0.498649 -0.483516 -0.475985 -0.463381 -0.454108 -0.450919 -0.440603 -0.436062 -0.424378 -0.418055 -0.406775 -0.401407 -0.387527 -0.380838 -0.374674 -0.360073 -0.356135 -0.350104 -0.348606 -0.343796 -0.284949 -0.279162 -0.275227 -0.270928 -0.262938 -0.262324 -0.252869 -0.242011 -0.226523 -0.219574 -0.166893 -0.133663 -0.124066 -0.084062 -0.061332 -0.054064 -0.043445 -0.008706 0.039711 0.049818 0.064793 0.065625 0.085201 0.094777 0.096629 0.106955 0.114768 0.122210 0.124726 0.130609 0.140500 0.148569 0.152413 0.162491 0.173615 0.177574 0.190670 0.196358 0.206374 0.208693 0.233626 0.235562 0.236995 0.250218 0.269299 0.282384 0.286203 0.292762 0.294935 0.298432 0.301990 0.304173 0.316240 0.318521 0.330307 0.333766 0.343147 0.348630 0.355998 0.369249 0.370491 0.379542 0.384580 0.394730 0.395721 0.405740 0.412588 0.424297 0.447247 0.450393 0.458738 0.478020 0.498767 0.500107 0.507362 0.522257 0.525702 0.533512 0.543263 0.556308 0.563165 0.574729 0.579581 0.584119 0.589852 0.605176 0.611846 0.617605 0.645850 0.656930 0.662704 0.672829 0.695187 0.722327 0.735681 0.748370 0.763311 0.785042 0.803451 0.808855 0.824710 0.852754 0.865155 0.870396 0.882088 0.892940 0.915501 0.939653 0.942356 0.972503 1.005685 1.011546 1.026584 1.049137 1.075685 1.096610 1.135135 1.161047 1.203477 1.217895 1.289784 1.321867 1.358458 1.371408 1.424808 1.460978 1.530063 1.628788 1.730241 5.073484 5.083003 5.093608 5.130118 5.163825 5.194003 7.287798 7.447396 22.217237 22.340460 22.400421 22.495747 22.516939 22.527067 22.552766 22.578423 22.663540 22.723272 31.322172 31.370712 31.420347 31.520650 41.432424 41.493119 41.539842 191.514750 191.705676 121.095897 121.096052 29.116672 29.116848 29.116929 22.046772 22.045074 22.046926 22.045135 15.956488 15.957869 15.954574 15.954815 15.954717 15.956426 15.954717 15.954407 15.954347 15.954396 18.392815 18.391467 17.453852 17.459851 17.473077 17.450570 17.462312 17.470642 2.499222 2.421691 2.146181 2.819377 2.117689 1.598392 1.800619 1.960998 1.971372 1.646676 1.909427 1.927320 2.182557 2.145197 1.589814 1.844213 1.534089 1.548579 1.735000 2.014899 1.706268 1.709881 1.735154 1.539221 1.780592 1.721394 1.541669 1.225348 1.982492 1.631361 1.685060 1.485630 1.516075 1.795047 1.605128 1.811591 1.587026 1.503650 1.758616 2.103964 1.694666 1.517760 2.387138 2.163625 1.994414 2.589563 1.928829 1.941672 1.946726 2.178361 2.404174 2.058243 1.436381 2.152073 2.157430 2.053024 2.560788 2.629900 1.914763 2.241356 1.909518 1.954404 1.401354 1.710747 1.719946 1.850134 1.819081 1.519870 1.577515 1.465567 1.334172 2.334727 1.853332 1.688771 1.598969 1.924283 1.775183 1.810271 1.740634 1.575517 1.949336 1.428312 2.229680 1.909712 1.992949 1.937860 1.620474 1.406210 1.631346 1.684091 1.956688 1.623101 1.888352 2.031717 1.807543 2.068403 1.685457 2.212729 1.537554 2.016204 1.827929 2.562870 2.286500 1.930760 1.993489 2.017803 2.093025 2.181004 1.684124 3.182222 2.332751 2.600380 2.621463 2.228591 2.379398 2.606725 2.348435 2.444505 2.344336 2.518403 3.357825 2.291503 2.089081 2.727524 2.396696 2.358554 2.204808 2.377292 2.326925 2.543171 2.317386 2.358513 2.302893 2.427893 2.694867 2.535084 2.744810 2.729677 2.336359 2.798069 2.388929 2.994827 2.758874 2.827462 2.662262 2.803723 3.102376 2.791343 2.846117 2.894709 3.071800 2.780807 2.616802 2.838447 2.692175 2.818873 2.607651 2.808135 2.696630 2.764246 3.837379 3.883787 3.881830 3.094440 4.113845 4.845587 5.144464 5.359276 13.840795 13.883260 13.851898 13.860093 13.911791 13.868162 29.686499 29.788598 57.411655 57.398194 57.405426 57.411462 57.392901 57.406402 57.390259 57.393514 57.398077 57.382814 80.070677 80.090424 80.073353 80.044680 105.851907 105.844712 105.838599 495.074202 495.286330 1.619673039509D+03 PT4245.100S 2017-04-20T18:11:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S O O O N N N N C C C C C C C C C C H H H H H H H H 0.449862 0.172607 -0.170444 -0.200025 -0.199788 -0.037847 0.057310 -0.050621 0.031986 -0.753864 0.303607 -0.577372 -0.615509 0.356472 -0.359387 -0.354587 0.392565 -0.345569 -0.345145 0.338103 0.272186 0.266334 0.263057 0.256651 0.259491 0.294726 0.295203 0.00000 -14.22584 -14.10551 -14.08894 -14.08775 -10.06101 -10.03738 -10.00633 -9.99854 -9.98441 -9.95907 -9.95907 -9.95885 -9.95662 -9.95435 -7.74634 -7.68648 -5.76933 -5.76473 -5.75587 -5.70957 -5.70397 -5.69670 -1.12473 -1.01665 -0.98991 -0.96976 -0.93687 -0.84237 -0.80610 -0.77105 -0.74896 -0.72950 -0.70807 -0.67830 -0.65474 -0.61527 -0.60429 -0.58713 -0.55155 -0.52544 -0.51765 -0.49865 -0.48352 -0.47598 -0.46338 -0.45411 -0.45092 -0.44060 -0.43606 -0.42438 -0.41806 -0.40677 -0.40141 -0.38753 -0.38084 -0.37467 -0.36007 -0.35614 -0.35010 -0.34861 -0.34380 -0.28495 -0.27916 -0.27523 -0.27093 -0.26294 -0.26232 -0.25287 -0.24201 -0.22652 -0.21957 -0.16689 -0.13366 -0.12407 -0.08406 -0.06133 -0.05406 -0.04345 -0.00871 0.03971 0.04982 0.06479 0.06563 0.08520 0.09478 0.09663 0.10696 0.11477 0.12221 0.12473 0.13061 0.14050 0.14857 0.15241 0.16249 0.17361 0.17757 0.19067 0.19636 0.20637 0.20869 0.23363 0.23556 0.23699 0.25022 0.26930 0.28238 0.28620 0.29276 0.29493 0.29843 0.30199 0.30417 0.31624 0.31852 0.33031 0.33377 0.34315 0.34863 0.35600 0.36925 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-0.000023050 -0.000007377 -0.000032245 0.000009217 0.000001954 288.26199999999983 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000013752 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H8N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.26199999999983 0 1 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8543.inp" -scrdir="/scratch/" chk=000013752-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 000013752 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000243 0.000068 0.031461 0.009953 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.004964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.8997598340 222 512 222 76 76 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 27 27 27 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 0 288.26199999999983 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.085453 0.000000 3.980471 5.103217 0.000000 9.654692 12.200742 9.473119 0.000000 9.264705 11.411678 9.176547 2.282034 0.000000 2.666353 2.751379 2.358976 10.588570 10.006527 0.000000 2.761656 5.210088 3.034006 7.278000 6.952788 3.412913 0.000000 3.637832 6.380398 3.753180 6.397200 6.439449 4.560866 1.301121 0.000000 8.808349 11.198131 8.681390 1.290324 1.290475 9.659174 6.429462 5.713570 0.000000 1.899884 4.337898 2.459177 8.643379 8.429924 2.456790 1.487531 2.299179 7.860965 0.000000 2.761483 4.021590 1.251283 9.521896 9.145909 1.414031 2.461004 3.431014 8.677840 1.540619 0.000000 1.831659 1.677938 3.593427 10.817679 10.195709 1.400086 3.646171 4.797807 9.871897 2.682474 2.421145 0.000000 4.091024 3.161266 2.873965 11.631979 10.927722 1.476093 4.682857 5.830039 10.665179 3.849530 2.505624 2.504625 0.000000 4.791270 7.420633 4.804891 5.012662 5.009329 5.688594 2.304473 1.441188 4.276691 3.630953 4.613477 5.918469 6.870268 0.000000 5.907731 8.698324 5.800560 4.177710 4.800455 6.915654 3.565810 2.407352 3.778274 4.703675 5.738745 7.164043 8.105012 1.418508 0.000000 5.194637 7.455008 5.267213 4.807769 4.175551 5.910629 2.787369 2.537925 3.782198 4.272108 5.041456 6.103821 6.970454 1.423888 2.469405 0.000000 7.378140 9.838464 7.282084 2.381976 2.381742 8.243576 4.965559 4.225912 1.488103 6.382326 7.236294 8.461468 9.298125 2.788590 2.419312 2.426692 0.000000 7.133253 9.841478 6.987562 2.771484 3.650661 8.117313 4.749346 3.717385 2.495342 6.008485 6.978412 8.359963 9.252630 2.449232 1.407103 2.851356 1.411426 0.000000 6.545619 8.751611 6.545349 3.654762 2.772994 7.271289 4.186907 3.796080 2.498940 5.669218 6.409607 7.461735 8.268311 2.443054 2.839260 1.403115 1.415792 2.478935 0.000000 2.501792 5.075368 2.800828 8.734326 8.805384 3.221229 2.164020 2.381604 8.093040 1.104716 2.190928 3.463698 4.539458 3.822234 4.613644 4.765062 6.606022 5.999284 6.110787 0.000000 4.732437 4.243907 2.370517 11.423882 10.786459 2.088987 4.764694 5.802332 10.495965 4.042997 2.522887 3.384318 1.100921 6.791574 7.954263 6.931195 9.151148 9.074870 8.185305 4.630839 0.000000 4.480871 3.076377 3.642566 11.781016 10.869135 2.119555 5.050159 6.284483 10.735395 4.450196 3.230688 2.803265 1.102175 7.176330 8.491319 7.059640 9.430571 9.545847 8.288471 5.292512 1.810511 0.000000 4.473038 3.088432 3.614844 12.597245 11.958147 2.122313 5.504491 6.605999 11.658118 4.465693 3.221260 2.811227 1.102212 7.746292 8.940273 7.939784 10.264669 10.145351 9.267626 5.005617 1.810491 1.790864 0.000000 5.971735 8.881812 5.828384 4.861308 5.784793 7.043577 3.855749 2.564640 4.677405 4.709102 5.799000 7.304116 8.264929 2.165031 1.094051 3.447678 3.425942 2.186361 3.932730 4.363017 8.094503 8.777288 9.011246 0.000000 4.676253 6.616142 4.869200 5.788222 4.853366 5.206186 2.499867 2.785863 4.677241 3.932708 4.531839 5.364721 6.198385 2.176803 3.451146 1.093590 3.431230 3.944599 2.181641 4.649940 6.238459 6.171690 7.191091 4.333849 0.000000 8.041849 10.831780 7.844089 2.425414 3.971937 9.076927 5.720751 4.599231 2.691057 6.896109 7.889630 9.329238 10.219881 3.453091 2.192504 3.943424 2.170595 1.092591 3.457507 6.764480 10.007171 10.560585 11.087707 2.557232 5.036850 0.000000 7.121287 9.056403 7.152794 3.968538 2.419565 7.728890 4.898918 4.715813 2.687531 6.380942 7.002081 7.892780 8.626157 3.449218 3.931584 2.188007 2.170093 3.454014 1.093015 6.943653 8.568159 8.510437 9.658325 5.025329 2.550160 4.335768 0.000000 C10H8N4O3S2 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 0 288.26199999999983 AuxInfo=1/0/N:13,15,16,18,19,14,17,10,11,12,8,7,6,9,3,4,5,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.2,12.2,15.1,16.1,17.1,18.1/rA:27SS1O1O1O1NN2N2NCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s4s5;s1s7;s3s6s10;s1s2s6;s6;s8;s14;s14;s9;s15s17;s16s17;s10;s13;s13;s13;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8511634 0.1020511 0.1003825 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= 9591 NPrTT= 48626 LenC2= 7589 LenP2D= 23994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1624.93753986637 -1624.19902747779 0.738512388584 -1624.97077962426 -0.771752146473 -1625.22030705164 -0.249527427377 -1625.32162560959 -0.101318557955 -1625.34912196130 -0.027496351707 -1625.35180080011 -0.002678838810 -1625.36119618646 -0.009395386346 -1625.36179603828 -0.000599851825 -1625.36188681609 -0.000090777806 -1625.36189968749 -0.000012871405 -1625.36183417430 0.000065513191 -1625.36182950659 0.000004667708 -1625.36183496527 -0.000005458680 -1625.36183483463 0.000000130641 -1625.36183498401 -0.000000149379 -1625.36183506969 -0.000000085681 -1625.36183507482 -0.000000005129 -1625.36183507543 -0.000000000606 -1625.36183507548 -0.000000000048 -1625.36183507550 -0.000000000025 -1625.36183508 21 1.619673294401e+03 -6.853805925360e+03 2.095871036049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920926. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.32D-14 1.19D-09 XBig12= 1.51D+03 1.69D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.32D-14 1.19D-09 XBig12= 3.89D+02 3.79D+00. 81 vectors produced by pass 2 Test12= 1.32D-14 1.19D-09 XBig12= 2.15D+00 1.42D-01. 81 vectors produced by pass 3 Test12= 1.32D-14 1.19D-09 XBig12= 3.10D-03 9.49D-03. 80 vectors produced by pass 4 Test12= 1.32D-14 1.19D-09 XBig12= 1.79D-06 1.74D-04. 26 vectors produced by pass 5 Test12= 1.32D-14 1.19D-09 XBig12= 2.87D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.19D-09 XBig12= 3.09D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 433 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.543 35.140 152.017 -8.635 -15.223 132.547 750.978 155.878 388.662 -32.967 -68.394 292.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1511S 2017-04-20T18:18:06.000+02:00 -88.14546 -88.08468 -18.81535 -18.81525 -18.80007 -14.22584 -14.10551 -14.08894 -14.08775 -10.06100 -10.03737 -10.00632 -9.99854 -9.98441 -9.95907 -9.95906 -9.95885 -9.95662 -9.95436 -7.74633 -7.68647 -5.76932 -5.76472 -5.75586 -5.70956 -5.70396 -5.69669 -1.12473 -1.01665 -0.98991 -0.96976 -0.93687 -0.84237 -0.80610 -0.77105 -0.74896 -0.72951 -0.70807 -0.67830 -0.65474 -0.61527 -0.60429 -0.58713 -0.55155 -0.52543 -0.51765 -0.49865 -0.48352 -0.47599 -0.46338 -0.45411 -0.45092 -0.44060 -0.43606 -0.42438 -0.41805 -0.40677 -0.40141 -0.38753 -0.38084 -0.37467 -0.36007 -0.35613 -0.35010 -0.34861 -0.34379 -0.28495 -0.27916 -0.27523 -0.27093 -0.26294 -0.26232 -0.25287 -0.24200 -0.22652 -0.21956 -0.16689 -0.13366 -0.12406 -0.08406 -0.06133 -0.05405 -0.04344 -0.00869 0.03971 0.04983 0.06481 0.06563 0.08520 0.09480 0.09665 0.10696 0.11477 0.12222 0.12473 0.13061 0.14055 0.14862 0.15242 0.16250 0.17362 0.17758 0.19068 0.19638 0.20639 0.20871 0.23365 0.23557 0.23700 0.25022 0.26934 0.28242 0.28621 0.29275 0.29494 0.29844 0.30199 0.30418 0.31621 0.31852 0.33032 0.33376 0.34319 0.34864 0.35603 0.36924 0.37050 0.37957 0.38458 0.39475 0.39572 0.40574 0.41260 0.42432 0.44726 0.45039 0.45874 0.47802 0.49877 0.50011 0.50737 0.52230 0.52571 0.53352 0.54324 0.55629 0.56316 0.57473 0.57957 0.58412 0.58984 0.60516 0.61184 0.61758 0.64586 0.65691 0.66270 0.67283 0.69519 0.72234 0.73570 0.74839 0.76334 0.78505 0.80345 0.80884 0.82471 0.85276 0.86516 0.87040 0.88209 0.89294 0.91551 0.93969 0.94238 0.97254 1.00569 1.01150 1.02659 1.04914 1.07566 1.09661 1.13516 1.16105 1.20348 1.21792 1.28979 1.32187 1.35846 1.37142 1.42481 1.46097 1.53006 1.62880 1.73023 5.07350 5.08299 5.09356 5.13013 5.16383 5.19402 7.28781 7.44740 22.21723 22.34047 22.40043 22.49574 22.51695 22.52706 22.55277 22.57842 22.66354 22.72327 31.32217 31.37071 31.42035 31.52065 41.43243 41.49312 41.53984 191.51476 191.70569 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 S S O O O N N N N C C C C C C C C C C H H H H H H H H 0.369572 0.155849 -0.183292 -0.198539 -0.197672 -0.037611 0.012141 -0.064033 0.025443 -0.664906 0.314483 -0.524435 -0.601515 0.153815 -0.304410 -0.239621 0.388627 -0.333956 -0.330363 0.322788 0.266212 0.264902 0.262739 0.269239 0.288198 0.294410 0.291932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O N N N N C C C C C C C C C C 0.369572 0.155849 -0.183292 -0.198539 -0.197672 -0.037611 0.012141 -0.064033 0.025443 -0.342117 0.314483 -0.524435 0.192338 0.153815 -0.035170 0.048576 0.388627 -0.039546 -0.038431 0.00000 -1.30975979e+00 6.42138827e-01 -1.88180638e-01 3.92543164e+02 3.51397489e+01 1.52016586e+02 -8.63520839e+00 -1.52227405e+01 1.32547182e+02 -12.7404 -4.2328 -0.0009 0.0008 0.0027 1.0859 18.7070 22.2728 30.7473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9667 22.1830 30.7056 61.2307 67.4069 81.6498 96.5064 104.7104 163.8765 174.3958 216.0476 231.8128 242.8715 294.7955 312.7581 327.8147 357.3127 382.1175 398.8575 412.7829 459.0131 485.3354 501.7582 515.3033 519.9677 539.8402 590.8877 620.9232 662.6709 670.1675 719.7081 726.5129 751.7224 780.9789 829.5403 855.8531 857.7906 889.3006 954.0704 977.6571 998.4001 998.9647 1010.1973 1068.5129 1088.4225 1104.8989 1115.1568 1126.3790 1148.9039 1181.9156 1188.2796 1215.3499 1265.9039 1282.6407 1287.8493 1307.0263 1364.9014 1380.2435 1408.3658 1422.4581 1432.7557 1463.7959 1464.3551 1475.3333 1589.3193 1603.1146 1642.7611 3010.6479 3042.3342 3109.3017 3132.2351 3168.4728 3170.6454 3188.7367 3192.4968 5.8839 14.6479 7.2786 9.2766 7.2665 11.1135 6.8409 1.0272 10.9338 9.4693 6.9576 6.3525 8.8701 6.7987 6.0948 5.4668 7.6450 9.6724 14.5248 3.0457 7.7702 10.0482 12.7293 4.2369 6.1397 8.8111 6.0899 7.1664 5.0095 5.6306 7.0560 6.4794 4.9092 7.9158 5.0321 1.3014 4.6688 1.6702 4.6679 7.7768 1.9772 1.7348 1.3557 7.6867 3.4059 1.2650 2.1416 1.3173 1.5794 1.2999 2.3667 6.4984 1.3803 4.1235 1.3319 6.3175 7.6773 11.7559 10.5851 4.1430 1.2384 1.0434 2.3417 1.0657 7.5947 6.7906 11.4104 1.0321 1.0843 1.1025 1.1029 1.0900 1.0888 1.0964 1.0969 0.0011 0.0042 0.0040 0.0205 0.0195 0.0437 0.0375 0.0066 0.1730 0.1697 0.1913 0.2011 0.3083 0.3481 0.3513 0.3461 0.5751 0.8321 1.3614 0.3058 0.9646 1.3945 1.8882 0.6629 0.9780 1.5129 1.2528 1.6279 1.2961 1.4900 2.1534 2.0150 1.6345 2.8446 2.0402 0.5616 2.0240 0.7783 2.5034 4.3795 1.1612 1.0200 0.8151 5.1707 2.3772 0.9099 1.5691 0.9847 1.2283 1.0699 1.9690 5.6553 1.3032 3.9969 1.3015 6.3587 8.4268 13.1952 12.3702 4.9391 1.4978 1.3172 2.9586 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