Gaussian 09 GINC-KIMIK2031 CBGUSER 000253305 EM64L-G09RevD.01 15-Feb-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 240.21589999999986 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23367.inp" -scrdir="/scratch/" chk=000253305.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 000253305 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 11 13 12 13 14 28 15 29 14 15 9 24 25 10 26 27 11 14 16 12 15 17 18 19 20 21 22 23 1.8161 1.8142 1.8105 1.7937 1.3677 0.9961 1.3784 0.9908 1.2095 1.2075 1.4807 1.015 1.018 1.4949 1.0199 1.0159 1.5326 1.5322 1.1295 1.5284 1.5326 1.1278 1.1056 1.1071 1.1104 1.1117 1.1081 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 15 9 9 24 10 10 26 7 7 7 11 11 14 8 8 8 12 12 15 1 1 1 9 9 18 2 2 2 10 10 20 1 1 1 2 2 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 13 28 29 24 25 25 26 27 27 11 14 16 14 16 16 12 15 17 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 22 23 22 23 23 5 9 9 6 10 10 104.3006 103.7799 112.8567 113.0338 111.2086 111.7777 108.235 110.3877 110.7665 107.6823 115.3532 106.3937 107.7896 108.7567 110.0155 108.2804 109.4084 105.1927 112.9131 110.346 110.8063 108.0168 107.6861 108.3305 110.5957 111.3516 112.9261 105.8885 110.9163 106.2306 111.5552 111.4985 110.944 105.4836 103.2603 111.8606 111.3175 113.3027 109.5062 107.6082 120.9603 109.4921 129.5363 120.0521 108.4525 131.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 13 13 13 12 12 12 28 28 29 29 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 14 14 14 16 16 16 7 7 11 11 16 16 8 8 8 15 15 15 17 17 17 8 8 12 12 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 18 19 2 22 23 10 20 21 1 22 23 5 9 6 10 11 14 16 11 14 16 12 15 17 12 15 17 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 2 20 21 2 20 21 2 20 21 4 6 4 6 4 6 -102.8634 136.5909 20.9586 -166.7384 -44.5666 75.8607 -72.9646 165.7116 51.2587 84.3702 -36.83 -156.963 -1.6243 179.4857 0.7529 -176.4642 64.1079 -175.2082 -59.2461 -56.9884 63.6955 179.6576 177.7154 -63.7518 53.812 58.5403 177.0731 -65.3631 152.5933 -88.7814 30.1979 33.2039 151.8293 -89.1914 -85.2373 33.3881 152.3674 115.34 -63.4258 -119.8203 61.4139 -0.2915 -179.0574 -161.283 -43.1102 74.1465 83.44 -158.3871 -41.1304 -36.1506 82.0223 -160.7211 69.8726 -106.9147 -172.2263 10.9864 -50.9619 132.2508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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= 39136 LenC2= 7174 LenP2D= 22608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.79D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00189 0.00400 0.00421 0.00429 0.00589 0.00749 0.01048 0.01217 0.01301 0.01958 0.02101 0.02661 0.02906 0.04123 0.04188 0.04567 0.04686 0.04940 0.05158 0.05575 0.05617 0.06085 0.06164 0.06387 0.06570 0.08703 0.09225 0.11280 0.11771 0.11909 0.13981 0.14166 0.14951 0.15503 0.15774 0.15940 0.16018 0.16042 0.16091 0.16580 0.17841 0.18909 0.19121 0.20364 0.21856 0.22926 0.24101 0.24455 0.24635 0.24990 0.25183 0.25392 0.26164 0.27422 0.27919 0.28847 0.29399 0.29476 0.30743 0.31030 0.31954 0.32293 0.32483 0.32530 0.32856 0.32937 0.33062 0.33745 0.36124 0.44416 0.44887 0.44901 0.46773 0.47822 0.48429 0.49397 0.50732 0.52366 0.95854 1.01080 RFO step: Lambda=-1.11225326D-08. 1 2 0.00057040 0.00000025 0.00000011 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.59178 3.60884 3.57800 3.52567 2.64692 1.88264 2.64710 1.88055 2.37071 2.35933 2.78932 1.93393 1.93656 2.79720 1.93691 1.93610 2.90486 2.91025 2.08328 2.92440 2.89551 2.11133 2.07940 2.08628 2.08392 2.08074 2.07899 2.07728 1.74571 1.78154 1.91284 1.90985 2.00863 2.00007 1.97821 1.98124 1.97506 1.96759 1.92300 1.92605 1.88703 1.93305 1.91234 1.88129 1.91513 1.88604 1.98521 1.93793 1.89599 1.84291 1.94399 1.88551 1.87539 1.91105 1.94027 1.90632 2.01427 1.80067 1.90112 1.90508 1.93984 1.89518 1.92794 1.89589 1.89164 1.91199 1.88424 1.95230 2.13027 1.93799 2.20972 2.12580 1.92753 2.22983 -1.87995 2.30379 0.24900 -3.13630 -1.03884 1.08589 -1.16125 3.04568 1.03451 1.57512 -0.51266 -2.64254 -0.02353 -3.06241 -0.01668 3.13143 2.82863 -1.31444 0.73917 -1.11472 1.02539 3.07901 -2.87408 -0.75872 1.28141 1.13782 -3.03001 -0.98988 -3.10368 -1.01935 1.08856 1.04352 3.12785 -1.04743 -1.02962 1.05470 -3.12057 1.55889 -1.47424 -2.59009 0.65997 -0.49825 2.75181 -2.51187 -0.49433 1.59555 1.68750 -2.57815 -0.48827 -0.33172 1.68581 -2.50749 0.90298 -2.23161 3.00412 -0.13047 -1.22724 1.92136 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00008 0.00005 0.00005 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00006 -0.00002 -0.00007 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00011 -0.00001 0.00002 0.00001 -0.00008 -0.00004 0.00003 0.00003 -0.00007 0.00002 -0.00002 0.00000 -0.00003 -0.00008 -0.00012 0.00024 0.00031 0.00026 0.00035 0.00031 0.00030 -0.00039 -0.00045 -0.00035 -0.00013 -0.00003 -0.00014 0.00001 0.00024 0.00019 0.00020 0.00021 0.00016 0.00017 0.00022 0.00021 0.00020 0.00014 0.00013 0.00012 -0.00015 -0.00008 -0.00010 -0.00017 -0.00010 -0.00012 -0.00014 -0.00008 -0.00010 0.00005 0.00015 0.00004 0.00014 0.00005 0.00015 -0.00017 -0.00011 -0.00012 -0.00016 -0.00010 -0.00011 -0.00016 -0.00011 -0.00011 -0.00006 0.00010 -0.00004 0.00013 -0.00003 0.00013 -0.00001 -0.00006 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00012 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00008 0.00005 0.00002 -0.00003 0.00001 0.00006 0.00002 -0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00007 -0.00027 -0.00024 -0.00024 0.00030 0.00032 0.00032 -0.00010 -0.00014 -0.00013 0.00001 0.00003 0.00000 0.00005 0.00032 0.00028 0.00034 0.00029 0.00024 0.00030 -0.00022 -0.00026 -0.00021 -0.00031 -0.00035 -0.00029 0.00005 0.00009 0.00005 0.00010 0.00014 0.00010 0.00007 0.00012 0.00008 0.00040 0.00041 0.00034 0.00035 0.00032 0.00033 -0.00052 -0.00059 -0.00058 -0.00046 -0.00053 -0.00052 -0.00051 -0.00058 -0.00057 0.00054 0.00059 0.00047 0.00052 0.00049 0.00054 -0.00002 -0.00009 0.00003 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00002 0.00000 0.00006 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00016 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00006 0.00004 -0.00003 0.00004 0.00003 -0.00008 0.00003 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00005 0.00003 0.00008 -0.00001 -0.00002 -0.00009 0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00006 0.00002 0.00017 0.00000 -0.00002 0.00000 -0.00011 -0.00003 0.00004 0.00008 -0.00013 0.00001 -0.00002 0.00001 -0.00008 -0.00013 -0.00018 -0.00003 0.00007 0.00002 0.00065 0.00063 0.00061 -0.00049 -0.00059 -0.00048 -0.00011 0.00000 -0.00014 0.00006 0.00057 0.00047 0.00054 0.00050 0.00040 0.00047 0.00000 -0.00005 -0.00001 -0.00017 -0.00022 -0.00017 -0.00010 0.00001 -0.00005 -0.00007 0.00004 -0.00002 -0.00007 0.00004 -0.00001 0.00045 0.00056 0.00038 0.00048 0.00038 0.00048 -0.00070 -0.00071 -0.00070 -0.00062 -0.00063 -0.00063 -0.00068 -0.00069 -0.00068 0.00048 0.00069 0.00043 0.00065 0.00045 0.00067 3.59175 3.60875 3.57803 3.52567 2.64686 1.88264 2.64712 1.88055 2.37073 2.35933 2.78938 1.93396 1.93659 2.79717 1.93690 1.93609 2.90489 2.91026 2.08327 2.92440 2.89553 2.11133 2.07940 2.08628 2.08393 2.08073 2.07899 2.07730 1.74567 1.78169 1.91287 1.90984 2.00864 2.00004 1.97817 1.98130 1.97512 1.96763 1.92296 1.92609 1.88706 1.93297 1.91236 1.88132 1.91512 1.88599 1.98523 1.93791 1.89599 1.84296 1.94403 1.88559 1.87538 1.91103 1.94017 1.90633 2.01432 1.80063 1.90114 1.90510 1.93978 1.89520 1.92810 1.89590 1.89162 1.91198 1.88413 1.95227 2.13031 1.93806 2.20960 2.12581 1.92752 2.22984 -1.88003 2.30366 0.24882 -3.13633 -1.03877 1.08591 -1.16060 3.04631 1.03512 1.57464 -0.51325 -2.64302 -0.02364 -3.06241 -0.01682 3.13149 2.82920 -1.31397 0.73971 -1.11422 1.02579 3.07947 -2.87408 -0.75878 1.28141 1.13765 -3.03023 -0.99005 -3.10378 -1.01934 1.08852 1.04344 3.12788 -1.04745 -1.02969 1.05474 -3.12058 1.55934 -1.47368 -2.58971 0.66046 -0.49788 2.75229 -2.51256 -0.49503 1.59485 1.68688 -2.57878 -0.48890 -0.33240 1.68513 -2.50817 0.90346 -2.23091 3.00455 -0.12982 -1.22679 1.92202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003175 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.017327e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 11 13 12 13 14 28 15 29 14 15 9 24 25 10 26 27 11 14 16 12 15 17 18 19 20 21 22 23 1.9007 1.9097 1.8934 1.8657 1.4007 0.9962 1.4008 0.9951 1.2545 1.2485 1.476 1.0234 1.0248 1.4802 1.025 1.0245 1.5372 1.54 1.1024 1.5475 1.5322 1.1173 1.1004 1.104 1.1028 1.1011 1.1002 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 14 15 9 9 24 10 10 26 7 7 7 11 11 14 8 8 8 12 12 15 1 1 1 9 9 18 2 2 2 10 10 20 1 1 1 2 2 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 13 28 29 24 25 25 26 27 27 11 14 16 14 16 16 12 15 17 15 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 22 23 22 23 23 5 9 9 6 10 10 100.0218 102.0745 109.5977 109.4265 115.0862 114.5954 113.3429 113.5165 113.1626 112.7348 110.1797 110.3545 108.1188 110.7556 109.5688 107.7902 109.7286 108.0624 113.7439 111.035 108.6325 105.5909 111.3826 108.0316 107.4519 109.4951 111.1692 109.224 115.4094 103.1709 108.9263 109.153 111.1447 108.5857 110.4628 108.6266 108.3827 109.5487 107.959 111.8584 122.0555 111.0385 126.6079 121.7992 110.4396 127.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 11 13 13 13 12 12 12 28 28 29 29 24 24 24 25 25 25 26 26 26 27 27 27 7 7 7 14 14 14 16 16 16 7 7 11 11 16 16 8 8 8 15 15 15 17 17 17 8 8 12 12 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 13 13 13 12 12 12 13 13 13 14 14 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 9 18 19 2 22 23 10 20 21 1 22 23 5 9 6 10 11 14 16 11 14 16 12 15 17 12 15 17 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 2 20 21 2 20 21 2 20 21 4 6 4 6 4 -107.7133 131.9973 14.2666 -179.6967 -59.5209 62.2167 -66.5347 174.5049 59.273 90.2479 -29.373 -151.4065 -1.3482 -175.4632 -0.9559 179.4175 162.0688 -75.3119 42.3515 -63.8685 58.7507 176.4142 -164.6725 -43.4717 73.4195 65.1922 -173.607 -56.7158 -177.8276 -58.4045 62.37 59.7892 179.2123 -60.0131 -58.9931 60.43 -178.7955 89.3178 -84.4675 -148.401 37.8137 -28.5479 157.6668 -143.9194 -28.323 91.4184 96.6866 -147.7171 -27.9757 -19.0063 96.5901 -143.6686 51.7369 -127.8616 172.1233 -7.4752 -70.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828648 0.000000 3.343148 5.249073 0.000000 3.244478 4.505893 6.259588 0.000000 3.107605 4.360241 2.243998 6.253365 0.000000 2.893720 3.655409 6.083970 2.241678 5.281544 0.000000 4.035460 6.387350 3.322536 6.154822 3.016799 5.436189 0.000000 4.697834 4.062266 7.927792 2.840010 7.560688 3.328316 8.334328 0.000000 2.708949 5.256627 2.369989 5.053258 2.483925 4.609883 1.480723 7.178210 0.000000 3.263581 2.754916 6.485666 2.363530 6.084780 2.501163 7.041841 1.494948 5.841277 0.000000 1.816110 4.390579 3.433182 3.694713 3.080983 3.090528 2.546561 5.797055 1.532624 4.530530 0.000000 3.546236 1.810475 6.598013 3.705120 5.766641 2.919278 7.218462 2.467670 6.117937 1.528397 4.893924 0.000000 1.814181 1.793657 4.212334 4.231287 2.971210 2.948727 4.693632 4.797173 3.717199 3.370872 2.866561 2.835847 0.000000 2.745722 4.707803 1.367717 5.763290 1.209486 5.170697 2.412649 7.431803 1.532211 5.977120 2.491346 5.966000 3.323928 0.000000 2.775689 3.420671 6.085879 1.378399 5.636551 1.207512 5.989346 2.405145 4.928152 1.532630 3.468583 2.512737 3.190958 5.404656 0.000000 3.149749 5.862514 2.352898 5.142911 3.328291 5.178114 2.119039 7.462814 1.129517 6.184039 2.193122 6.673431 4.512715 2.170065 5.298109 0.000000 3.021944 2.779311 5.959901 2.542689 5.908261 3.234197 6.978748 2.195336 5.644485 1.127758 4.516947 2.198263 3.509994 5.679510 2.165639 5.831360 0.000000 2.404927 5.035965 4.147696 3.158127 4.149590 3.052357 3.064829 5.645547 2.192095 4.559408 1.105634 5.227350 3.700669 3.419629 3.313574 2.398411 4.550745 0.000000 2.436914 4.468714 4.200278 4.028722 3.252236 2.801064 2.687193 5.898276 2.212828 4.695385 1.107121 4.845019 2.793531 3.022860 3.541185 3.099740 4.928471 1.765889 0.000000 4.538704 2.373750 7.443423 4.535020 6.644162 3.955064 8.283021 2.616048 7.157040 2.193852 5.978784 1.110424 3.776743 6.900194 3.461954 7.684060 2.707962 6.307108 5.947411 0.000000 3.947984 2.447957 7.045871 3.968195 5.929942 2.610849 7.196229 2.852169 6.270960 2.187801 4.963870 1.111664 2.975128 6.224769 2.634452 6.949036 3.109252 5.302894 4.669387 1.768594 0.000000 2.452797 2.453081 5.001362 4.186619 3.535376 2.392631 4.765231 4.738684 4.024917 3.474793 2.955251 2.890638 1.108102 3.925199 3.014591 4.921610 3.928269 3.692297 2.487427 3.887272 2.611174 0.000000 2.450858 2.407792 3.810947 5.269381 2.177580 3.960315 4.457523 5.881915 3.646242 4.450019 3.225372 3.787632 1.115422 2.877603 4.288407 4.533249 4.495106 4.234108 3.121096 4.610965 3.893855 1.794395 0.000000 4.518881 7.009282 4.132506 6.129889 3.990094 5.533814 1.014988 8.506146 2.076089 7.318041 2.817790 7.639689 5.315333 3.320863 6.118018 2.412584 7.305575 2.983129 2.909635 8.732354 7.564931 5.261716 5.233406 0.000000 4.199641 6.221322 3.811164 6.395703 2.842755 5.318095 1.017985 8.361068 2.085020 7.066542 2.776478 7.055776 4.456105 2.659088 6.027401 2.989842 7.130971 3.461235 2.525765 8.111233 6.908298 4.377315 4.120755 1.647157 0.000000 4.960226 4.801267 8.108699 2.532690 7.976204 3.665571 8.479807 1.019911 7.302375 2.082648 5.940275 3.362582 5.389497 7.698174 2.630962 7.448585 2.461981 5.611160 6.152449 3.579130 3.772056 5.367626 6.487128 8.562675 8.611534 0.000000 5.315873 4.223084 8.433710 3.765817 8.082519 4.226567 9.116916 1.015883 7.910790 2.084184 6.592062 2.671132 5.283906 8.016619 3.315001 8.190041 2.534186 6.518247 6.720455 2.387664 3.199414 5.325699 6.311743 9.354596 9.132520 1.643670 0.000000 3.858006 5.263980 0.996139 6.907497 2.380007 6.660420 4.130445 8.300136 3.273344 6.836332 4.234197 6.789272 4.438560 1.980242 6.625955 3.348604 6.267846 5.026188 4.915550 7.537581 7.289922 5.325323 3.879012 5.010177 4.480383 8.553248 8.708589 0.000000 3.544998 5.198579 6.344130 0.990790 6.342843 2.374559 5.773466 3.698572 4.830939 3.264805 3.485565 4.482922 4.615977 5.775549 1.987556 4.889508 3.494541 2.725487 3.762932 5.381829 4.581706 4.444471 5.588075 5.599460 6.045317 3.352517 4.666487 7.093490 0.000000 0.8590953 0.2959988 0.2497719 -18.76500 -13.98980 -13.98886 -10.04107 -10.03575 -9.95615 -9.95493 -9.93709 -9.93017 -9.92896 -7.68574 -7.68443 -5.70915 -5.70787 -5.70330 -5.70184 -5.69432 -5.69323 -1.03852 -1.03400 -0.95142 -0.94686 -0.83196 -0.82877 -0.77835 -0.73644 -0.68961 -0.65544 -0.63036 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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|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 -88.08170 -88.07949 -18.80758 -18.80124 -18.76686 -18.76500 -13.98980 -13.98886 -10.04107 -10.03575 -9.95615 -9.95493 -9.93709 -9.93017 -9.92896 -7.68574 -7.68443 -5.70915 -5.70787 -5.70330 -5.70184 -5.69432 -5.69323 -1.03852 -1.03400 -0.95142 -0.94686 -0.83196 -0.82877 -0.77835 -0.73644 -0.68961 -0.65544 -0.63036 -0.59085 -0.55535 -0.53150 -0.52068 -0.48720 -0.47028 -0.45772 -0.44275 -0.43954 -0.42181 -0.41805 -0.40973 -0.40605 -0.39248 -0.38971 -0.38414 -0.37440 -0.36757 -0.35265 -0.34347 -0.33771 -0.32941 -0.32482 -0.28655 -0.27982 -0.27447 -0.27220 -0.24421 -0.23874 -0.20688 -0.20383 -0.19415 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1.865703 4.750275 4.689300 3.238711 3.207211 5.050800 4.908721 3.876450 3.455479 2.919408 2.922956 0.000000 3.216683 5.131456 1.400690 7.276499 1.254526 6.134780 2.476239 8.199717 1.540037 6.734307 2.532297 6.523509 3.657419 0.000000 3.575587 3.742654 7.636326 1.400784 6.434347 1.248502 6.908070 2.438280 5.969973 1.532236 4.495283 2.538661 3.518935 6.526922 0.000000 3.012345 5.851282 2.462327 6.616520 3.310922 6.120521 2.099081 7.980915 1.102425 6.619847 2.171054 6.901736 4.422661 2.150467 6.269505 0.000000 3.056833 2.829055 7.021943 2.705498 6.249456 3.099453 7.124036 2.184292 5.874657 1.117268 4.695144 2.178980 3.305289 6.202683 2.125147 5.909307 0.000000 2.473503 5.342640 4.520292 4.651642 4.030931 4.096721 2.704623 6.546670 2.168580 5.248000 1.100372 5.752549 3.726674 3.484315 4.416327 2.502203 4.837354 0.000000 2.467811 4.565978 4.145611 5.162606 2.779077 3.772089 2.763092 6.603662 2.192599 5.182742 1.104014 5.198975 2.716879 2.794683 4.448974 3.096900 4.985890 1.797125 0.000000 4.830856 2.398446 8.277863 4.499522 6.984738 3.895845 8.754470 2.504887 7.524110 2.175028 6.376417 1.102764 3.848035 7.395293 3.420188 7.819033 2.755959 6.806103 6.263802 0.000000 4.330930 2.479866 7.817978 3.929197 6.190985 2.517471 7.782160 3.006967 6.740879 2.199214 5.454600 1.101082 3.073333 6.715359 2.594086 7.238598 3.037266 5.858659 5.097206 1.789547 0.000000 2.489870 2.462681 5.495990 4.258095 3.755074 2.380643 5.218383 4.733288 4.260145 3.330507 3.054237 2.841424 1.100156 4.255091 3.019386 4.933413 3.485373 3.687341 2.553799 3.873115 2.627637 0.000000 2.485842 2.440065 4.108433 5.757211 2.358242 4.159476 4.766646 5.962305 3.654254 4.527319 3.076439 3.832123 1.099250 3.038889 4.593670 4.313431 4.342659 4.071402 2.766816 4.650885 3.903117 1.821869 0.000000 4.946753 7.590899 3.130673 8.210062 3.771259 7.385614 1.023393 9.863856 2.122958 8.463876 3.382330 8.624214 5.903992 2.871620 7.845086 2.365699 7.928268 3.570666 3.764206 9.616956 8.724440 6.163507 5.548003 0.000000 4.553342 6.888748 3.639305 7.534754 3.117092 6.332445 1.024781 9.185997 2.118493 7.766665 2.772086 7.785099 5.066542 2.739000 7.013328 2.992774 7.437645 3.099480 2.641726 8.820847 7.693606 5.088539 4.693823 1.711318 0.000000 5.438483 4.955225 9.535900 2.326239 8.611346 3.722080 9.166349 1.024971 8.098213 2.110061 6.738013 3.385517 5.527050 8.617889 2.570598 8.162791 2.617605 6.593536 6.887323 3.524454 3.827863 5.295836 6.613825 10.029227 9.406729 0.000000 5.532725 4.209442 9.405530 3.680533 8.484071 4.408447 9.585871 1.024539 8.360985 2.105649 7.127795 2.764909 5.324979 8.593747 3.361264 8.421559 2.513782 7.228782 7.268011 2.414632 3.485455 5.317198 6.321808 10.419645 9.825585 1.706434 0.000000 4.721306 6.068372 0.996248 8.957487 2.404026 7.874390 3.989810 9.535308 3.296989 8.109358 4.449166 7.742295 5.019926 1.972446 8.165165 3.440720 7.481584 5.361176 4.745435 8.449821 8.046635 5.812492 4.222766 3.929178 4.279979 10.038336 9.765061 0.000000 4.581509 5.616540 8.477176 0.995145 7.490709 2.392859 7.105021 3.674128 6.440729 3.282619 4.970762 4.497880 5.058275 7.374391 1.969716 6.642947 3.588485 4.445112 5.035376 5.308264 4.477965 4.491095 6.066629 8.004681 7.264028 3.215149 4.637077 9.164763 0.000000 0.8338627 0.2276169 0.1957877 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= 186 186 186 186 186 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39136 LenC2= 6945 LenP2D= 21546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.53D-03 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1480.23573530166 -1480.15438455966 0.081350742003 -1480.50608047965 -0.351695919998 -1480.43060455137 0.075475928284 -1480.60727141569 -0.176666864320 -1480.62727511022 -0.020003694524 -1480.62776273579 -0.000487625576 -1480.62782916034 -0.000066424547 -1480.62783229525 -0.000003134909 -1480.62799657527 -0.000164280024 -1480.62799586925 0.000000706025 -1480.62799700308 -0.000001133836 -1480.62799708978 -0.000000086693 -1480.62799711521 -0.000000025436 -1480.62799711565 -0.000000000442 -1480.62799711576 -0.000000000104 -1480.62799711580 -0.000000000041 -1480.62799711575 0.000000000047 -1480.62799712 18 1.476524225266e+03 -6.241032102857e+03 1.911942659728e+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. -6.48904748e-01 5.52182710e-01 -8.21495901e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003315451 0.036368966 0.006372246 0.003333714 -0.006956741 0.051648568 0.012242522 0.027945747 0.003987706 -0.010370869 0.027861903 -0.008377084 0.000255784 -0.065754406 0.028842283 0.011077368 -0.069389558 -0.018586536 -0.002765426 0.004178382 -0.000953011 0.006125694 0.001007533 -0.001320380 0.017224888 0.003350456 -0.011397284 -0.011569790 0.003333035 -0.003644130 0.001953552 -0.007318957 -0.022737671 -0.020402141 -0.008407003 -0.009661629 0.017110126 -0.029307180 -0.003648225 0.001373012 0.051050953 -0.026613687 -0.014979691 0.047377434 0.014164104 -0.002354248 -0.015348137 0.007728876 -0.001470071 -0.009795026 -0.002819990 0.001338867 0.000471070 0.000293911 0.001729845 0.001105890 0.004490745 0.004110722 0.003989102 -0.001780496 0.002596978 0.005337030 0.000235114 -0.002467275 0.005800174 0.000957951 -0.007129579 0.005577110 -0.001574406 0.002938384 0.004746392 -0.012774951 0.001421562 -0.009656232 0.007187762 -0.000846959 0.003510545 -0.010270554 -0.006609449 -0.002483163 0.011646654 -0.001495930 -0.003930624 -0.001727762 0.000943862 -0.004664695 0.000331876 0.069389558 0.017527406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1480.67368731899 -1480.67371044604 -0.000023127055 -1480.67396028138 -0.000249835334 -1480.67395691400 0.000003367380 -1480.67396105970 -0.000004145707 -1480.67396106753 -0.000000007826 -1480.67396115813 -0.000000090603 -1480.67396115998 -0.000000001848 -1480.67396116024 -0.000000000257 -1480.67396116029 -0.000000000057 -1480.67396116028 0.000000000015 -1480.67396116 11 1.475454083864e+03 -6.059732894651e+03 1.822098396744e+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 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 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 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 O 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 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 H 1S|2S|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 0.74107 1.22731 0.97832 1.00808 1.07251 0.87065 1.80348 1.79495 1.79583 0.21050 0.21215 0.21166 0.75853 0.64586 0.66185 0.77616 0.55274 0.51881 0.74106 1.22733 0.97791 1.00841 1.07649 0.85166 1.78827 1.81077 1.79578 0.21252 0.20936 0.21187 0.56921 0.85287 0.65839 0.30182 0.92449 0.57310 1.13238 0.85936 0.95555 0.88793 1.14249 1.20070 1.09886 0.38285 0.43450 0.31804 1.13236 0.85939 0.95241 0.89223 1.24625 1.20488 0.99691 0.49102 0.43778 0.21564 1.13253 0.85917 0.97470 0.85561 1.14532 1.05406 1.17833 0.40930 0.26952 0.37878 1.13253 0.85916 0.97523 0.86029 1.02955 1.05025 1.29830 0.34247 0.25553 0.44203 1.15929 0.83120 0.83281 0.76264 1.00702 0.96950 1.10358 0.26916 0.17268 0.45274 1.15930 0.83117 0.82955 0.79609 0.94633 1.16792 0.96202 0.24321 0.50527 0.19776 1.17438 0.81411 0.73659 0.55598 0.85227 0.93896 0.80052 0.02987 0.20100 0.04337 1.17437 0.81412 0.73639 0.55899 0.82497 0.91392 0.85390 0.01033 0.16130 0.03458 1.17435 0.81418 0.71693 0.78621 0.83255 0.92455 0.87998 0.11271 0.21526 0.22080 1.17436 0.81417 0.71904 0.79222 0.81005 0.93243 0.89142 0.15749 0.23626 0.18866 1.17438 0.81417 0.71043 0.92753 0.92695 0.84434 0.85158 0.25020 0.19345 0.18812 1.17476 0.81393 0.81492 0.25656 0.74569 0.79492 0.85802 0.12597 0.08249 0.12367 1.17473 0.81392 0.81697 0.22348 0.72810 0.80207 0.87558 0.15785 0.08373 0.08680 0.51241 0.22201 0.50517 0.22232 0.50859 0.20631 0.50651 0.23154 0.50863 0.22369 0.50617 0.20311 0.50156 0.17320 0.50321 0.14917 0.49870 0.20924 0.49840 0.22083 0.49426 0.19796 0.50126 0.21939 0.47263 0.15153 0.47102 0.14721 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 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.159555 0.208703 -0.412649 -0.428850 -0.257314 -0.245338 -0.560602 -0.638623 -0.147054 -0.082882 -0.677512 -0.716092 -0.881155 0.209078 0.236774 0.265570 0.272516 0.285099 0.261951 0.267687 0.290720 0.325242 0.347614 0.292058 0.280773 0.307775 0.279345 0.375843 0.381767 0.00000 3.99362087e-01 4.59789930e-01 -7.43812765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0151 1.1687 -1.8906 2.4435 -82.0184 -109.4350 -99.8772 -7.8645 -0.3547 3.2734 15.0918 -12.3248 -2.7670 -7.8645 -0.3547 3.2734 87.5924 97.2483 -96.7788 -5.4232 54.2227 -18.8761 -13.4863 36.1316 -32.5370 2.6545 -4518.6507 -480.7347 -1356.6722 -208.0075 223.9990 12.0437 84.9890 349.1472 102.4980 -949.6329 -845.5313 -316.8498 99.6223 12.1968 1.7575 0 -1480.6739612 5.174E-9 1.172E-5 11.2203538,-9.1631922,-2.0571616,-5.8470443,-0.2637034,2.433684 C01 [X(C7H14N2O4S2)] 0.3993621 0.4597899 -0.7438128 @ 0.000001564 -0.000023647 0.000009900 -0.000001345 -0.000025515 -0.000005807 -0.000015286 -0.000036970 -0.000006715 -0.000004652 0.000019821 -0.000000682 -0.000003697 -0.000030335 -0.000014931 -0.000004888 0.000011094 0.000001114 0.000013327 0.000000756 -0.000007207 0.000017207 0.000015354 0.000002454 0.000001196 -0.000010165 0.000002463 -0.000022194 -0.000001385 -0.000002166 -0.000018760 0.000007280 0.000006194 -0.000000070 0.000001691 0.000009682 -0.000000971 0.000023512 -0.000018382 0.000021208 0.000047427 0.000014703 0.000009796 0.000002748 0.000004059 0.000000791 -0.000006251 0.000002941 0.000007107 0.000005242 0.000008153 0.000005119 0.000002565 -0.000000434 0.000001789 0.000001150 -0.000002912 0.000000408 -0.000001654 0.000003087 -0.000004040 0.000004208 -0.000005164 -0.000004296 0.000000177 -0.000002317 0.000003533 -0.000005332 -0.000002971 -0.000002377 -0.000008372 -0.000001757 -0.000008641 -0.000000352 -0.000010464 0.000001148 0.000007331 0.000010318 0.000004007 -0.000000746 0.000003745 0.000002635 -0.000016127 0.000000678 0.000000381 0.000016496 0.000002418 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253305 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H14N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21589999999986 0 1 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24796.inp" -scrdir="/scratch/" chk=000253305-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253305 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000069 0.133746 0.032091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.722614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.5064428263 194 440 194 67 67 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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101462 0.000000 4.131196 5.956703 0.000000 4.257581 4.963110 8.318034 0.000000 3.497126 4.700695 2.324006 7.376464 0.000000 3.611299 3.857565 7.375830 2.316049 5.894322 0.000000 4.178085 6.802370 3.180522 7.321995 3.241807 6.394600 0.000000 5.095918 4.110406 9.117189 2.750945 8.086688 3.500521 8.990071 0.000000 2.847110 5.509081 2.425372 6.474530 2.499962 5.617078 1.476044 7.853056 0.000000 3.676725 2.914497 7.689039 2.410192 6.611745 2.499874 7.585282 1.480217 6.429701 0.000000 1.900688 4.633543 3.697595 5.026300 2.969601 4.102841 2.471248 6.523029 1.537185 5.114452 0.000000 3.903768 1.893395 7.497704 3.769029 6.139690 2.892855 7.735355 2.476367 6.554241 1.547528 5.341208 0.000000 1.909713 1.865702 4.750275 4.689300 3.238710 3.207210 5.050801 4.908721 3.876450 3.455479 2.919409 2.922955 0.000000 3.216683 5.131455 1.400690 7.276499 1.254526 6.134780 2.476239 8.199717 1.540037 6.734306 2.532297 6.523508 3.657419 0.000000 3.575586 3.742654 7.636326 1.400784 6.434347 1.248502 6.908070 2.438280 5.969973 1.532236 4.495284 2.538662 3.518935 6.526921 0.000000 3.012345 5.851282 2.462327 6.616520 3.310923 6.120521 2.099082 7.980916 1.102425 6.619847 2.171054 6.901736 4.422661 2.150467 6.269505 0.000000 3.056833 2.829055 7.021942 2.705499 6.249455 3.099453 7.124036 2.184293 5.874657 1.117268 4.695144 2.178980 3.305288 6.202683 2.125148 5.909307 0.000000 2.473504 5.342640 4.520291 4.651642 4.030931 4.096722 2.704624 6.546671 2.168580 5.248000 1.100372 5.752549 3.726674 3.484315 4.416327 2.502203 4.837354 0.000000 2.467811 4.565978 4.145610 5.162606 2.779077 3.772088 2.763092 6.603662 2.192599 5.182741 1.104014 5.198975 2.716879 2.794683 4.448974 3.096900 4.985890 1.797126 0.000000 4.830856 2.398447 8.277864 4.499522 6.984738 3.895844 8.754470 2.504886 7.524110 2.175028 6.376417 1.102764 3.848035 7.395294 3.420188 7.819033 2.755958 6.806103 6.263802 0.000000 4.330930 2.479866 7.817978 3.929198 6.190985 2.517471 7.782160 3.006967 6.740879 2.199214 5.454600 1.101082 3.073333 6.715358 2.594087 7.238597 3.037266 5.858660 5.097206 1.789547 0.000000 2.489870 2.462681 5.495990 4.258094 3.755074 2.380642 5.218383 4.733287 4.260145 3.330506 3.054238 2.841423 1.100156 4.255091 3.019386 4.933413 3.485373 3.687342 2.553799 3.873115 2.627637 0.000000 2.485841 2.440065 4.108433 5.757211 2.358242 4.159475 4.766646 5.962305 3.654254 4.527318 3.076439 3.832123 1.099250 3.038890 4.593670 4.313431 4.342659 4.071402 2.766816 4.650885 3.903116 1.821869 0.000000 4.946753 7.590898 3.130672 8.210062 3.771260 7.385614 1.023393 9.863857 2.122958 8.463876 3.382330 8.624214 5.903992 2.871620 7.845086 2.365699 7.928268 3.570666 3.764206 9.616957 8.724440 6.163508 5.548004 0.000000 4.553342 6.888748 3.639304 7.534755 3.117093 6.332445 1.024781 9.185998 2.118494 7.766665 2.772086 7.785099 5.066543 2.739000 7.013328 2.992774 7.437645 3.099480 2.641726 8.820848 7.693606 5.088539 4.693823 1.711319 0.000000 5.438483 4.955225 9.535900 2.326240 8.611346 3.722080 9.166349 1.024971 8.098214 2.110061 6.738013 3.385518 5.527050 8.617889 2.570598 8.162791 2.617605 6.593536 6.887323 3.524453 3.827863 5.295835 6.613824 10.029227 9.406729 0.000000 5.532724 4.209442 9.405530 3.680533 8.484070 4.408447 9.585871 1.024538 8.360985 2.105649 7.127795 2.764909 5.324979 8.593747 3.361264 8.421559 2.513781 7.228782 7.268010 2.414632 3.485454 5.317197 6.321808 10.419644 9.825584 1.706434 0.000000 4.721306 6.068372 0.996249 8.957487 2.404027 7.874390 3.989810 9.535309 3.296989 8.109358 4.449166 7.742295 5.019927 1.972446 8.165165 3.440720 7.481584 5.361177 4.745435 8.449821 8.046635 5.812492 4.222767 3.929179 4.279980 10.038336 9.765061 0.000000 4.581509 5.616540 8.477176 0.995144 7.490709 2.392859 7.105021 3.674128 6.440730 3.282618 4.970763 4.497880 5.058275 7.374391 1.969715 6.642948 3.588485 4.445113 5.035376 5.308264 4.477965 4.491095 6.066629 8.004681 7.264029 3.215149 4.637076 9.164763 0.000000 C7H14N2O4S2 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 0 240.21589999999986 AuxInfo=1/0/N:11,12,13,9,10,14,15,7,8,3,5,4,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,12)(11,13)(14,15)/CRV:6.3,7.3,11.1,13.1/rA:29SSOOO1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s9;s2s10;s1s2;s3s5s9;s4s6s10;s9;s10;s11;s11;s12;s12;s13;s13;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8338627 0.2276169 0.1957877 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= 39136 LenC2= 6945 LenP2D= 21546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.53D-03 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1480.28414912702 -1480.14636459874 0.137784528281 -1480.51382199504 -0.367457396303 -1480.39633402245 0.117487972585 -1480.63627094280 -0.239936920349 -1480.67324870324 -0.036977760441 -1480.67371801177 -0.000469308528 -1480.67387587051 -0.000157858737 -1480.67391936724 -0.000043496729 -1480.67392241440 -0.000003047161 -1480.67397084517 -0.000048430766 -1480.67397112336 -0.000000278194 -1480.67397096086 0.000000162504 -1480.67397125044 -0.000000289582 -1480.67397127477 -0.000000024335 -1480.67397127536 -0.000000000585 -1480.67397127539 -0.000000000036 -1480.67397127541 -0.000000000016 -1480.67397128 18 1.475454074821e+03 -6.059732978329e+03 1.822098489407e+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= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 9.45D-15 1.11D-09 XBig12= 2.02D+02 4.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 7.59D+01 1.93D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 3.09D-01 7.81D-02. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 2.05D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 1.71D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 2.03D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 4.48D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.793 -14.004 141.908 -3.106 -0.372 104.143 257.888 -29.170 248.578 -8.107 -8.140 218.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1417.300S 2018-02-15T06:34:02.000+01:00 -88.08074 -88.07467 -18.82153 -18.81672 -18.77867 -18.77267 -13.99904 -13.98630 -10.04719 -10.03966 -9.96035 -9.95806 -9.93578 -9.92741 -9.92725 -7.68147 -7.67521 -5.70498 -5.69989 -5.69875 -5.69392 -5.69041 -5.68412 -1.02817 -1.02118 -0.94797 -0.94112 -0.83005 -0.82178 -0.74175 -0.71410 -0.67815 -0.64894 -0.62238 -0.58825 -0.55127 -0.52695 -0.51517 -0.48299 -0.47187 -0.44974 -0.44546 -0.43905 -0.42905 -0.42010 -0.40977 -0.39561 -0.38560 -0.38215 -0.37561 -0.36351 -0.36141 -0.34924 -0.34454 -0.34165 -0.33279 -0.31697 -0.28686 -0.28125 -0.27399 -0.27089 -0.24775 -0.24681 -0.20194 -0.19296 -0.19287 -0.18699 -0.06315 -0.05999 0.00006 0.00436 0.01177 0.02646 0.03250 0.03561 0.07554 0.08316 0.09786 0.11099 0.11279 0.12085 0.12663 0.12940 0.13577 0.14253 0.16328 0.17135 0.17678 0.18560 0.18726 0.19011 0.19584 0.21539 0.22673 0.24361 0.24959 0.25412 0.27705 0.27792 0.29004 0.31383 0.31686 0.32648 0.34018 0.35281 0.35546 0.37184 0.37751 0.38368 0.39095 0.41251 0.41859 0.43772 0.44952 0.46191 0.46989 0.47582 0.48364 0.48585 0.49274 0.52018 0.54753 0.56541 0.57582 0.58742 0.59090 0.59658 0.60173 0.60597 0.63533 0.64272 0.66741 0.67265 0.70669 0.72032 0.72977 0.75761 0.77650 0.79513 0.81202 0.82363 0.83073 0.84119 0.86475 0.87375 0.90488 0.92440 0.93706 0.95171 0.95441 0.96247 0.98563 0.99126 1.00706 1.02175 1.06098 1.08663 1.10808 1.11875 1.14000 1.17236 1.21023 1.25667 1.29140 1.31118 1.39627 1.43716 1.57905 1.61021 1.70160 1.70516 5.13371 5.15473 5.16858 5.20352 5.22136 5.28854 7.36943 7.46772 22.36326 22.36982 22.53346 22.54163 22.55912 22.62804 22.63195 31.45214 31.46979 41.44075 41.44441 41.53423 41.53434 191.59988 191.71111 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 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.159511 0.208711 -0.412621 -0.428853 -0.257281 -0.245387 -0.560583 -0.638635 -0.147095 -0.083065 -0.677648 -0.716102 -0.880964 0.209058 0.236918 0.265594 0.272602 0.285105 0.261968 0.267706 0.290738 0.325170 0.347605 0.292057 0.280769 0.307768 0.279356 0.375840 0.381757 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 S S O O O O N N C C C C C C C 0.159511 0.208711 -0.036781 -0.047095 -0.257281 -0.245387 0.012242 -0.051511 0.118499 0.189536 -0.130575 -0.157658 -0.208189 0.209058 0.236918 0.00000 -4.58961467e-01 7.52825737e-01 -3.82653091e-01 1.77793465e+02 -1.40042136e+01 1.41908365e+02 -3.10594952e+00 -3.71514456e-01 1.04142899e+02 -0.0023 -0.0012 0.0025 1.3872 7.0062 8.3034 19.0006 27.0295 43.5292 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 18.5524 27.0077 43.5222 46.0875 50.1808 77.0236 93.3899 107.5148 136.2300 177.6948 194.1619 215.2112 235.4497 243.9316 260.5782 269.6318 298.3849 307.8131 317.4876 376.2820 377.5219 459.6943 471.8574 530.8156 567.2744 578.8870 591.2320 620.6553 631.3654 644.6882 667.3278 676.6499 685.6253 718.5384 731.1530 762.8044 780.8804 848.2956 910.5647 919.4277 992.4730 998.8110 1049.5559 1052.7544 1090.8113 1099.7183 1117.1580 1146.0923 1176.0131 1201.2625 1206.9058 1231.4410 1242.2002 1258.1989 1268.2265 1277.8717 1309.3752 1349.7427 1360.2234 1377.8770 1416.0834 1425.8464 1428.3177 1634.4034 1636.2024 1645.0052 1669.1121 2886.3820 3033.7810 3040.3175 3046.7567 3068.2505 3117.3765 3120.1114 3142.5205 3461.5750 3466.9712 3502.7511 3521.1496 3593.1283 3601.8065 6.7696 7.1371 4.8159 7.3727 6.6717 7.6672 7.6056 5.2619 11.4969 4.8947 3.4463 3.8452 4.7129 3.7053 2.7607 1.3394 3.0324 1.2254 2.1695 5.1782 4.3681 3.9748 3.6952 3.6583 2.8284 1.3131 1.4493 1.5216 6.3356 1.5539 3.0523 3.9363 5.5582 4.5536 4.2765 3.3704 2.2188 1.6618 1.9066 1.7223 3.2473 3.9026 2.1982 2.2598 1.9560 2.8904 1.1765 1.1143 1.1137 1.4461 1.3550 1.1436 1.4796 1.1938 1.7019 1.2943 1.2971 1.7167 1.3357 1.9585 1.0748 1.0867 1.0903 1.1553 1.0918 5.7438 9.0346 1.0799 1.0603 1.0583 1.0540 1.0858 1.1062 1.1050 1.1126 1.0449 1.0445 1.0639 1.0641 1.0983 1.0993 0.0014 0.0031 0.0054 0.0092 0.0099 0.0268 0.0391 0.0358 0.1257 0.0911 0.0765 0.1049 0.1539 0.1299 0.1104 0.0574 0.1591 0.0684 0.1288 0.4320 0.3668 0.4949 0.4847 0.6073 0.5363 0.2593 0.2985 0.3453 1.4880 0.3805 0.8009 1.0618 1.5394 1.3852 1.3470 1.1555 0.7972 0.7046 0.9314 0.8578 1.8846 2.2939 1.4267 1.4756 1.3712 2.0595 0.8651 0.8623 0.9075 1.2294 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