Gaussian 09 GINC-KIMIK2133 CBGUSER 000084393 EM64L-G09RevD.01 14-Jun-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 199.05659999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11787.inp" -scrdir="/scratch/" chk=000084393.chk nprocshared=8 mem=31GB #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 000084393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 3 3 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 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 11 4 5 6 7 8 12 13 9 14 10 15 16 17 11 18 11 19 1.7814 1.7205 1.7821 1.8062 1.3949 1.3949 1.5221 1.0958 1.0954 1.3949 1.0872 1.3949 1.0872 1.0949 1.0943 1.3947 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 6 3 3 3 8 8 12 4 4 9 4 4 10 1 1 1 5 5 16 6 6 11 7 7 11 2 2 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 7 8 12 13 12 13 13 9 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 9 10 10 99.6096 120.0146 119.9917 119.9937 112.4491 109.2604 108.8066 109.831 108.8632 107.5003 120.0024 121.0439 118.9537 119.9998 121.0453 118.9549 112.157 107.918 107.1573 111.5365 110.0022 107.8744 119.9992 119.1928 120.808 120.0009 119.2001 120.799 119.9788 120.0172 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 3 3 7 7 3 3 6 6 3 3 3 12 12 12 13 13 13 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 19 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 7 8 12 13 9 14 9 14 10 15 10 15 1 16 17 1 16 17 1 16 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 9 89.9989 -90.0201 -179.997 57.7812 -59.3161 179.9821 -0.0411 0.0011 179.9779 -179.9824 0.0529 -0.0014 -179.9662 -61.9713 59.2152 178.8722 59.927 -178.8865 -59.2295 177.3802 -61.4333 58.2238 0.006 179.9716 -179.9713 -0.0056 -0.0055 -179.9601 179.96 0.0054 179.8743 -0.0128 -0.0907 -179.9779 -179.8745 0.0126 0.0793 179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 4465 NPrTT= 21162 LenC2= 3918 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.74D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00105 0.00348 0.01807 0.02028 0.02114 0.02135 0.02156 0.02158 0.02191 0.02257 0.02509 0.04230 0.04575 0.05471 0.05563 0.10688 0.11780 0.13154 0.14609 0.15824 0.15848 0.16004 0.16177 0.16445 0.17079 0.18481 0.21764 0.21985 0.22399 0.22795 0.23303 0.24993 0.25081 0.25942 0.29484 0.31778 0.34118 0.34312 0.34512 0.35015 0.35122 0.35149 0.35177 0.36039 0.42384 0.42524 0.44870 0.46367 0.48247 0.50172 RFO step: Lambda=-5.35680435D-09. 1 2 0.00083004 0.00000042 0.00000020 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.57247 3.44578 3.49175 3.60946 2.67531 2.67364 2.87228 2.08174 2.08882 2.67128 2.06942 2.67317 2.06804 2.07894 2.08112 2.66309 2.06680 2.66113 2.06656 1.71844 2.10215 2.08795 2.09217 1.93791 1.89580 1.86527 1.95034 1.90442 1.90800 2.10104 2.09222 2.08980 2.10027 2.08929 2.09362 1.94345 1.84273 1.83258 1.96426 1.94102 1.93308 2.07122 2.10770 2.10420 2.07196 2.10656 2.10466 2.07627 2.07731 2.12960 1.39268 -1.79515 -2.75664 1.37524 -0.68147 3.11071 -0.01380 0.01547 -3.10904 -3.10394 0.03523 -0.00832 3.13085 -1.12880 0.93641 3.11705 0.99084 3.05606 -1.04649 3.10291 -1.11506 1.06558 -0.01029 -3.13973 3.11424 -0.01520 -0.00375 3.13984 3.14027 0.00068 -3.13841 -0.00206 -0.00894 3.12741 -3.13779 0.00904 0.00181 -3.13454 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00004 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00095 0.00094 -0.00096 -0.00096 -0.00094 0.00006 0.00000 0.00006 0.00000 -0.00011 -0.00008 -0.00012 -0.00008 -0.00015 -0.00018 -0.00022 -0.00014 -0.00017 -0.00020 -0.00019 -0.00022 -0.00025 0.00001 0.00000 0.00007 0.00006 0.00009 0.00000 0.00006 -0.00003 0.00005 -0.00004 0.00007 -0.00003 -0.00010 -0.00001 -0.00002 0.00007 0.00003 -0.00003 0.00008 -0.00004 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00006 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00013 -0.00016 -0.00013 -0.00014 -0.00008 -0.00002 -0.00001 0.00005 0.00008 0.00003 0.00001 -0.00004 0.00007 0.00008 0.00005 0.00005 0.00006 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00003 -0.00002 -0.00004 0.00008 -0.00009 0.00002 -0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00010 0.00004 0.00005 0.00002 0.00001 0.00007 -0.00004 0.00000 -0.00005 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00088 0.00081 -0.00113 -0.00109 -0.00108 -0.00001 -0.00002 0.00006 0.00005 -0.00003 -0.00005 -0.00010 -0.00012 -0.00009 -0.00011 -0.00017 -0.00009 -0.00011 -0.00018 -0.00018 -0.00020 -0.00026 0.00002 0.00000 0.00002 0.00000 0.00007 -0.00003 0.00009 -0.00001 0.00002 -0.00005 0.00004 -0.00003 -0.00007 0.00000 0.00004 0.00011 3.57245 3.44574 3.49183 3.60937 2.67532 2.67358 2.87230 2.08177 2.08881 2.67127 2.06942 2.67315 2.06804 2.07897 2.08110 2.66308 2.06680 2.66112 2.06657 1.71840 2.10205 2.08799 2.09222 1.93792 1.89581 1.86533 1.95030 1.90443 1.90795 2.10101 2.09225 2.08980 2.10023 2.08935 2.09360 1.94346 1.84272 1.83264 1.96424 1.94103 1.93304 2.07121 2.10771 2.10421 2.07198 2.10655 2.10466 2.07626 2.07730 2.12961 1.39356 -1.79434 -2.75777 1.37415 -0.68255 3.11069 -0.01382 0.01553 -3.10899 -3.10396 0.03518 -0.00842 3.13072 -1.12889 0.93631 3.11688 0.99075 3.05595 -1.04666 3.10273 -1.11526 1.06532 -0.01027 -3.13974 3.11427 -0.01520 -0.00368 3.13980 3.14037 0.00067 -3.13838 -0.00210 -0.00890 3.12738 -3.13786 0.00905 0.00184 -3.13443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002697 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.594299e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 8 11 4 5 6 7 8 12 13 9 14 10 15 16 17 11 18 11 19 1.8905 1.8234 1.8478 1.91 1.4157 1.4148 1.5199 1.1016 1.1054 1.4136 1.0951 1.4146 1.0944 1.1001 1.1013 1.4092 1.0937 1.4082 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 6 3 3 3 8 8 12 4 4 9 4 4 10 1 1 1 5 5 16 6 6 11 7 7 11 2 2 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 6 7 7 8 12 13 12 13 13 9 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 9 10 10 98.4591 120.4443 119.6305 119.8723 111.0339 108.6214 106.872 111.7463 109.1154 109.3201 120.3808 119.8754 119.7366 120.3367 119.7077 119.9554 111.3516 105.5805 104.9989 112.5438 111.2122 110.7576 118.6723 120.7621 120.5619 118.7147 120.6968 120.5884 118.9613 119.021 122.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 3 3 7 7 3 3 6 6 3 3 3 12 12 12 13 13 13 4 4 14 14 4 4 15 15 6 6 18 18 7 7 19 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 7 8 12 13 9 14 9 14 10 15 10 15 1 16 17 1 16 17 1 16 17 11 18 11 18 11 19 11 19 2 10 2 10 2 9 2 79.7948 -102.8546 -157.9439 78.7956 -39.0454 178.2304 -0.7908 0.8863 -178.1349 -177.8425 2.0185 -0.4767 179.3843 -64.6757 53.6525 178.5939 56.7712 175.0993 -59.9592 177.7838 -63.8881 61.0534 -0.5896 -179.8935 178.433 -0.8709 -0.215 179.8994 179.9244 0.0388 -179.8176 -0.1178 -0.5122 179.1876 -179.7822 0.5182 0.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.05659999999995 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22406 0.97360 1.01243 1.08188 0.92087 1.79908 1.78985 1.79970 0.22777 0.22828 0.22769 0.87523 0.76074 0.88343 0.89358 0.66997 0.88637 0.74381 1.22405 0.97431 1.00999 1.08808 0.92256 1.78429 1.80359 1.80111 0.22818 0.22683 0.22761 0.69585 0.93897 0.90100 0.54416 0.94783 0.93387 0.74100 1.22741 0.97694 1.00849 1.06845 0.87738 1.79004 1.81333 1.79440 0.21203 0.20833 0.21175 0.59675 0.89456 0.64736 0.27517 0.91816 0.46460 1.17433 0.81401 0.74212 0.59539 0.86742 0.93877 0.81237 -0.00266 0.07790 0.22402 1.17425 0.81421 0.71965 0.73471 0.86999 0.96504 0.85270 0.06510 0.31126 0.11974 1.17439 0.81402 0.75831 0.50124 0.91125 0.94629 0.76416 -0.04436 0.17401 0.21306 1.17439 0.81402 0.75857 0.50444 0.91753 0.94191 0.76205 0.00022 0.12981 0.20753 1.17430 0.81418 0.72715 0.76711 0.87180 0.83613 0.94387 0.10776 0.11866 0.24782 1.17435 0.81407 0.75480 0.49236 0.92272 0.92775 0.78336 0.04602 0.05581 0.21237 1.17435 0.81407 0.75491 0.49298 0.91420 0.93589 0.78349 -0.00111 0.09841 0.21584 1.17437 0.81399 0.75552 0.60732 0.80316 0.96868 0.82970 -0.04918 0.02851 0.23240 0.51120 0.20525 0.51200 0.21647 0.51651 0.22058 0.51584 0.21662 0.51148 0.21341 0.51281 0.21131 0.51538 0.22642 0.51522 0.22585 0.2613 1.5558 -2.1231 2.6451 -96.1264 -78.6416 -87.9807 -5.9610 7.0872 -0.8573 -8.5435 8.9413 -0.3978 -5.9610 7.0872 -0.8573 71.0308 14.1207 -7.4897 28.9869 37.9203 -18.9849 12.4019 4.9783 -1.0242 4.2938 -5179.1938 -396.6113 -262.3760 -160.8233 137.5989 -42.3762 -5.3996 88.8467 -7.4928 -853.3677 -849.8309 -123.3493 -17.1943 21.5921 -16.5301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.05659999999995 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.669624 0.000000 3.459361 6.476331 0.000000 5.152803 4.629220 1.847753 0.000000 2.824268 7.055134 1.910043 2.846191 0.000000 6.025235 4.106612 2.840663 1.415711 3.513119 0.000000 5.898245 4.107697 2.828593 1.414830 3.756922 2.449741 0.000000 1.890471 8.494253 2.835933 4.194972 1.519948 4.731852 5.197124 0.000000 7.363012 2.792746 4.160987 2.454924 4.745673 1.413578 2.835375 6.040879 0.000000 7.261366 2.792731 4.153084 2.454486 4.933599 2.834453 1.414579 6.417288 2.464407 0.000000 7.875246 1.823429 4.652980 2.805793 5.315121 2.428124 2.428624 6.749487 1.409248 1.408209 0.000000 3.003018 7.106889 2.491094 3.179283 1.101610 4.053668 3.696523 2.182773 5.121533 4.846789 5.430169 0.000000 3.804212 6.514658 2.468929 2.778425 1.105358 3.012050 3.807908 2.152306 4.136931 4.755453 4.863837 1.800301 0.000000 5.857943 4.968133 2.968080 2.178980 3.477331 1.095092 3.441287 4.418397 2.175566 3.929304 3.422831 4.256679 2.872018 0.000000 5.615778 4.970862 2.944939 2.175777 3.891097 3.439759 1.094361 5.253981 3.929721 2.178218 3.423926 3.618795 4.215135 4.342865 0.000000 2.429275 8.687547 2.994341 4.386423 2.191504 4.704506 5.572276 1.100130 6.061391 6.763356 6.943629 3.110134 2.548745 4.167695 5.753009 0.000000 2.421635 9.006396 3.830471 4.980332 2.175860 5.411957 5.923651 1.101281 6.626652 7.057512 7.336929 2.542065 2.511390 5.080398 5.995078 1.811599 0.000000 8.132566 2.922357 5.025844 3.449785 5.491829 2.185384 3.929018 6.676784 1.093703 3.451955 2.179351 5.955806 4.745384 2.516225 5.023364 6.585262 7.195156 0.000000 7.967609 2.923182 5.013750 3.448799 5.774115 3.927990 2.185489 7.267850 3.452206 1.093576 2.178590 5.531618 5.673979 5.022791 2.519299 7.696098 7.882123 4.350267 0.000000 2.9168299 0.2198202 0.2141161 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= 140 140 141 142 143 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 21162 LenC2= 3863 LenP2D= 12383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.16D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 137 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1626.95066051179 -1626.99246042386 -0.041799912074 -1627.11345252645 -0.120992102589 -1627.11172429947 0.001728226983 -1627.13349077767 -0.021766478198 -1627.13405359171 -0.000562814048 -1627.13409455140 -0.000040959691 -1627.13409877162 -0.000004220213 -1627.13419969626 -0.000100924640 -1627.13419985450 -0.000000158243 -1627.13419978488 0.000000069621 -1627.13419997948 -0.000000194595 -1627.13419998759 -0.000000008114 -1627.13419998796 -0.000000000376 -1627.13419998797 -0.000000000004 -1627.13419998796 0.000000000011 -1627.13419999 16 1.622723093346e+03 -5.457918085587e+03 1.404377381770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02807023e-01 6.12095177e-01 -8.35311101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018808652 -0.030657895 0.015888188 0.043980245 -0.003597279 -0.011047299 -0.014358215 0.000499390 0.041845528 -0.000020689 0.000815466 -0.003312960 -0.009737810 -0.000008596 -0.027480271 0.001329487 0.009009311 0.000202897 -0.000822894 -0.009353864 -0.000160382 0.013915045 0.026390627 -0.012523370 0.006579216 0.012360565 -0.000739098 0.004286625 -0.013115088 -0.001526289 -0.028123729 0.002368936 0.006993809 0.000971214 -0.004776097 -0.003409229 0.001152773 0.006055341 -0.004218481 -0.003798403 0.003563165 0.001562622 -0.004473065 -0.002775829 0.001422325 -0.000449296 0.003594978 0.003732895 -0.000003777 0.000396700 -0.005380307 0.004561918 0.003304354 -0.000823321 0.003820007 -0.004074187 -0.001027256 0.043980245 0.012675870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1627.14947030057 -1627.14950390963 -0.000033609052 -1627.14950409871 -0.000000189079 -1627.14950418560 -0.000000086896 -1627.14950420456 -0.000000018963 -1627.14950420618 -0.000000001612 -1627.14950420638 -0.000000000206 -1627.14950420640 -0.000000000015 -1627.14950420639 0.000000000005 -1627.14950421 9 1.621850642367e+03 -5.412180985820e+03 1.382047457790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.711779 -100.690869 -88.092170 -9.981297 -9.971050 -9.953076 -9.948545 -9.935423 -9.934642 -9.934601 -9.933065 -9.190789 -9.169495 -7.692894 -7.016567 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-0.00700 -0.09571 -0.06122 0.12076 0.00452 -0.02939 0.01251 -0.00709 0.02024 -0.02387 0.01855 -0.12374 -0.05234 -0.00420 0.06570 -0.02162 -0.08288 -0.08100 0.01123 -0.01123 -0.08794 -0.05178 -0.04588 -0.00546 -0.01559 -0.03954 -0.00831 0.03389 0.00628 0.01863 -0.00005 -0.10810 0.07463 -0.11434 0.11939 0.32337 -0.01333 -0.08997 -0.09273 0.20737 0.17619 -0.27132 -0.24054 -0.83644 -0.49191 0.31757 0.76111 -0.73260 0.00359 -0.00841 0.00062 0.00018 -0.00411 0.00549 -0.01822 0.00133 0.00047 0.01448 0.00273 0.03570 0.02385 -0.00562 0.00742 -0.00840 -0.00202 0.00049 -0.00296 -0.01561 0.00271 0.00049 0.00662 0.00013 0.00001 0.00005 0.00276 0.00019 -0.00079 0.00019 -0.00114 0.00192 -0.00042 0.00196 0.00356 0.00029 0.00073 -0.00008 0.00000 0.00076 0.00009 0.00006 0.00011 -0.00058 0.00062 0.00017 -0.00083 0.00576 -0.01261 0.00560 0.01007 0.01405 0.00058 0.00462 -0.00529 0.01173 0.03725 -0.00497 -0.04542 0.03789 -0.08137 -0.12599 0.01018 -0.03539 -0.00900 0.01599 -0.07996 0.09912 0.03531 0.01721 -0.02206 -0.00037 -0.00157 -0.00274 0.00024 0.03017 -0.01219 -0.00241 -0.00693 -0.22425 0.02180 0.04823 0.00826 -0.05808 -0.03040 0.38169 0.26384 0.76711 -0.40858 0.17177 0.07313 0.09447 -0.16898 0.69912 -0.92116 0.06019 0.06150 -0.05366 0.06641 -0.15429 -1.06716 -0.37398 -0.41167 -0.82368 0.00277 2.27527 0.87268 -0.26346 1.13841 -0.15095 0.40595 -0.57486 -0.43458 -1.30318 -0.63803 -0.06164 -0.13456 0.45981 -0.95484 -0.08043 1.54561 0.86447 -2.74007 -0.80276 -0.46175 0.09990 -0.16140 0.09390 -0.42188 0.97580 -0.69380 -0.83506 -0.12192 0.17134 -0.06708 -0.34198 -0.19392 -1.39133 -0.18489 0.60939 1.78023 -0.52541 -0.32220 0.54785 0.45851 2.14130 1.74174 -0.88017 -2.49320 2.49388 -0.05410 0.01636 0.11287 0.00046 -0.09216 -0.00464 0.03506 -0.00974 -0.00323 -0.04947 -0.02456 -0.26006 -0.07655 0.03803 -0.07604 0.14310 0.00156 -0.01384 0.01141 0.07731 -0.01104 -0.00482 -0.05333 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22404 0.97394 1.01258 1.08228 0.92857 1.79466 1.79309 1.79956 0.22844 0.22849 0.22807 0.81494 0.79600 0.87736 0.83338 0.78147 0.91188 0.74383 1.22402 0.97459 1.01044 1.08846 0.92822 1.78272 1.80339 1.80139 0.22885 0.22721 0.22793 0.66862 0.93206 0.90036 0.57972 0.96954 0.95888 0.74106 1.22732 0.97818 1.00789 1.07594 0.89213 1.78871 1.81267 1.79327 0.21249 0.20873 0.21229 0.57478 0.88196 0.62652 0.30345 0.93307 0.50658 1.17444 0.81406 0.74085 0.61400 0.84133 0.92550 0.79719 0.02899 0.05413 0.23350 1.17436 0.81423 0.72060 0.74573 0.86739 0.94764 0.81832 0.07095 0.27184 0.14703 1.17443 0.81407 0.75760 0.51876 0.90383 0.93489 0.76189 -0.02020 0.13671 0.21966 1.17444 0.81406 0.75894 0.52584 0.90397 0.93917 0.75542 -0.02516 0.15591 0.21761 1.17445 0.81416 0.73196 0.76539 0.82169 0.83360 0.93253 0.08452 0.15088 0.24036 1.17439 0.81411 0.75544 0.51129 0.90791 0.92886 0.77751 0.02333 0.08438 0.22043 1.17439 0.81411 0.75580 0.51042 0.91075 0.92687 0.77637 0.03493 0.07158 0.21908 1.17452 0.81400 0.75364 0.63816 0.75403 0.95595 0.81782 -0.03102 -0.01710 0.23589 0.50759 0.20655 0.50603 0.22636 0.51277 0.23107 0.51207 0.22367 0.50776 0.21672 0.50889 0.21960 0.51079 0.22967 0.51066 0.22863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S C C C C C C C C H H H H H H H H -0.052587 -0.050234 0.222965 -0.224000 -0.578093 -0.201643 -0.220201 -0.549540 -0.197652 -0.194304 -0.095892 0.285865 0.267605 0.256165 0.264263 0.275519 0.271509 0.259541 0.260715 0.00000 1.11937430e-01 6.33017358e-01 -8.17291302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2845 1.6090 -2.0773 2.6429 -102.7939 -77.4611 -88.0346 -7.0645 7.5580 -1.1233 -13.3640 11.9688 1.3953 -7.0645 7.5580 -1.1233 98.6471 8.4663 -8.2968 29.2556 28.0610 -19.1150 13.0365 3.2620 -1.5447 3.6363 -5861.1263 -363.4326 -261.7673 -131.3864 143.8658 -36.4330 22.9949 92.8393 20.8493 -903.2549 -924.7241 -117.0448 -12.5774 25.8464 -12.8778 0 -1627.1495042 4.152E-9 1.199E-5 -9.9358303,8.8984895,1.0373408,-5.2522465,5.6192221,-0.8351464 C01 [X(C8H8Cl2S1)] 0.1119374 0.6330174 -0.8172913 @ 0.000001329 -0.000009458 -0.000000184 -0.000011471 0.000006910 0.000007799 -0.000022200 0.000003566 -0.000009568 0.000044468 -0.000041923 -0.000016965 0.000009961 0.000011385 0.000025257 -0.000002145 0.000016567 0.000004012 -0.000014620 0.000017027 0.000009762 -0.000005195 -0.000010346 -0.000022727 -0.000003965 0.000002423 0.000004892 -0.000007338 0.000014635 -0.000002838 0.000003872 0.000004598 -0.000001251 0.000003017 -0.000009059 -0.000009751 -0.000004110 -0.000008693 -0.000002033 0.000000888 0.000001190 0.000003188 0.000007622 -0.000001471 -0.000002521 -0.000003653 -0.000001164 0.000003388 0.000001704 -0.000000998 0.000002916 -0.000003165 0.000004060 0.000004069 0.000005002 0.000000748 0.000002553 199.05659999999995 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000084393 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8Cl2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.05659999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28653.inp" -scrdir="/scratch/" chk=000084393-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 000084393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 3 3 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 (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| 0.000086 0.000031 0.096174 0.039354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.624484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.1333643291 150 332 150 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.05659999999995 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.669624 0.000000 3.459361 6.476331 0.000000 5.152803 4.629219 1.847754 0.000000 2.824268 7.055134 1.910043 2.846191 0.000000 6.025235 4.106612 2.840663 1.415710 3.513119 0.000000 5.898246 4.107697 2.828593 1.414830 3.756923 2.449741 0.000000 1.890471 8.494254 2.835933 4.194972 1.519948 4.731853 5.197125 0.000000 7.363012 2.792746 4.160987 2.454924 4.745674 1.413579 2.835375 6.040879 0.000000 7.261366 2.792731 4.153084 2.454486 4.933600 2.834454 1.414579 6.417289 2.464407 0.000000 7.875246 1.823429 4.652980 2.805792 5.315121 2.428124 2.428624 6.749487 1.409248 1.408209 0.000000 3.003018 7.106889 2.491095 3.179283 1.101610 4.053668 3.696523 2.182773 5.121534 4.846789 5.430169 0.000000 3.804212 6.514659 2.468929 2.778425 1.105358 3.012050 3.807908 2.152306 4.136931 4.755454 4.863837 1.800301 0.000000 5.857943 4.968133 2.968080 2.178980 3.477331 1.095092 3.441287 4.418396 2.175566 3.929304 3.422831 4.256678 2.872017 0.000000 5.615777 4.970861 2.944939 2.175777 3.891096 3.439759 1.094361 5.253980 3.929721 2.178218 3.423925 3.618795 4.215134 4.342864 0.000000 2.429276 8.687547 2.994342 4.386424 2.191504 4.704506 5.572276 1.100129 6.061392 6.763357 6.943629 3.110135 2.548745 4.167695 5.753009 0.000000 2.421636 9.006397 3.830471 4.980333 2.175860 5.411957 5.923652 1.101282 6.626653 7.057513 7.336929 2.542066 2.511390 5.080398 5.995078 1.811599 0.000000 8.132566 2.922357 5.025844 3.449784 5.491829 2.185384 3.929018 6.676784 1.093703 3.451956 2.179351 5.955806 4.745384 2.516225 5.023364 6.585262 7.195156 0.000000 7.967609 2.923182 5.013750 3.448799 5.774115 3.927990 2.185489 7.267850 3.452206 1.093576 2.178590 5.531617 5.673979 5.022792 2.519299 7.696098 7.882123 4.350267 0.000000 C8H8Cl2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.05659999999995 AuxInfo=1/0/N:9,10,6,7,8,5,11,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:19ClClSC3CC3C3CC3C3C3HHHHHHHH/rB:;;s3;s3;s4;s4;s1s5;s6;s7;s2s9s10;s5;s5;s6;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.9168298 0.2198202 0.2141161 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= 4465 NPrTT= 21162 LenC2= 3863 LenP2D= 12383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.16D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1626.98399675195 -1627.01162759747 -0.027630845515 -1627.12738276132 -0.115755163852 -1627.13201360880 -0.004630847478 -1627.14856446619 -0.016550857390 -1627.14934965116 -0.000785184970 -1627.14941896240 -0.000069311241 -1627.14942469723 -0.000005734827 -1627.14953515699 -0.000110459769 -1627.14953507427 0.000000082723 -1627.14953516957 -0.000000095301 -1627.14953537544 -0.000000205865 -1627.14953538736 -0.000000011923 -1627.14953538789 -0.000000000525 -1627.14953538792 -0.000000000030 -1627.14953538790 0.000000000013 -1627.14953539 16 1.621850512221e+03 -5.412180778100e+03 1.382047366162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860748. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.57D-15 1.67D-09 XBig12= 3.10D+02 1.03D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 4.71D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 4.75D-01 1.27D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 7.41D-04 4.28D-03. 46 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 1.56D-07 3.76D-05. 9 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 1.46D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 2.58D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.123 -4.712 103.591 -7.278 -2.419 68.124 309.759 -17.029 209.135 -23.954 -7.359 115.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.800S 2017-06-14T19:10:57.000+02:00 -100.71178 -100.69088 -88.09217 -9.98130 -9.97105 -9.95308 -9.94854 -9.93542 -9.93464 -9.93460 -9.93307 -9.19079 -9.16950 -7.69289 -7.01657 -7.00285 -7.00243 -6.99540 -6.98157 -6.98139 -5.71646 -5.71187 -5.70120 -0.82315 -0.78721 -0.77598 -0.72570 -0.70447 -0.68475 -0.63007 -0.57739 -0.56209 -0.53846 -0.47242 -0.44184 -0.43534 -0.42877 -0.42078 -0.40215 -0.38743 -0.37619 -0.36516 -0.34634 -0.33589 -0.33414 -0.30810 -0.28769 -0.27743 -0.25889 -0.25530 -0.25283 -0.23238 -0.20503 -0.06825 -0.06411 -0.03757 -0.02404 0.00243 0.01694 0.07149 0.08937 0.09770 0.10363 0.12696 0.13431 0.14018 0.15749 0.16540 0.17125 0.19020 0.19772 0.21231 0.23389 0.25898 0.26868 0.27803 0.28629 0.28903 0.30510 0.31759 0.32375 0.32950 0.34256 0.35381 0.36044 0.37940 0.39127 0.39630 0.40057 0.41346 0.41873 0.43319 0.47941 0.48251 0.50145 0.52503 0.57867 0.59277 0.59791 0.60243 0.61953 0.63635 0.68092 0.69937 0.70879 0.71346 0.72694 0.75444 0.78233 0.79253 0.84827 0.87606 0.89511 0.92454 0.93410 0.94714 0.99937 1.01665 1.05892 1.07519 1.08842 1.11724 1.15193 1.19299 1.20739 1.30669 1.42991 5.13627 5.16516 5.23407 5.86610 5.89694 5.89840 5.90111 5.90513 5.92338 7.42329 8.63693 8.79115 22.25492 22.45476 22.49103 22.54536 22.58917 22.61161 22.65293 22.75002 191.67034 217.50635 217.69042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S C C C C C C C C H H H H H H H H -0.052606 -0.050211 0.223001 -0.224109 -0.578036 -0.201690 -0.220121 -0.549525 -0.197612 -0.194309 -0.095927 0.285860 0.267584 0.256184 0.264243 0.275514 0.271508 0.259531 0.260721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S C C C C C C C C -0.052606 -0.050211 0.223001 -0.224109 -0.024592 0.054495 0.044122 -0.002503 0.061919 0.066412 -0.095927 0.00000 -1.47527272e-01 8.17141012e-01 6.25982617e-01 1.92123144e+02 -4.71220563e+00 1.03590769e+02 -7.27822556e+00 -2.41866506e+00 6.81242325e+01 -6.8113 0.0023 0.0030 0.0038 5.0248 7.9884 14.7934 24.8838 45.6893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7541 24.5969 45.5634 89.3342 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