Gaussian 09 GINC-KIMIK2022 CBGUSER 000238298 EM64L-G09RevD.01 11-Jan-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 211.09700959999992 0 1 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3105.inp" -scrdir="/scratch/" chk=000238298.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 000238298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 7 7 8 9 9 10 12 12 13 13 14 15 11 11 11 8 10 14 15 8 10 16 17 9 12 13 11 14 18 15 19 20 21 1.3396 1.3346 1.3391 1.2017 1.197 1.3581 1.3571 1.5304 1.4923 1.1154 1.1213 1.4995 1.3992 1.397 1.5699 1.4055 1.0878 1.4064 1.0932 1.0974 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 8 10 10 16 4 4 7 8 8 12 5 5 7 1 1 1 2 2 3 9 9 14 9 9 15 6 6 12 6 6 13 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 10 16 17 16 17 17 7 9 9 12 13 13 7 11 11 2 3 10 3 10 10 14 18 18 15 19 19 12 20 20 13 21 21 118.207 113.867 109.0483 108.1602 111.4448 109.62 104.2089 120.9441 123.9875 115.0092 119.5487 120.4356 120.0059 127.4919 118.4397 114.0673 105.0618 104.8407 113.7383 105.0439 112.8969 114.3287 118.1004 121.3946 120.4995 118.1526 121.1608 120.6865 122.7778 116.0454 121.1766 122.7553 116.1446 121.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 10 10 16 16 17 17 8 8 16 16 17 17 4 4 7 7 8 8 13 13 8 8 12 12 5 5 5 7 7 7 9 9 18 18 9 9 19 19 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 12 20 13 21 4 9 4 9 4 9 5 11 5 11 5 11 12 13 12 13 14 18 14 18 15 19 15 19 1 2 3 1 2 3 6 20 6 20 6 21 6 21 0.162 -179.6906 -0.3047 179.7112 110.4951 -72.1961 -124.3551 52.9537 -11.6155 165.6933 -6.3384 174.039 -130.2023 50.1751 114.9636 -64.659 79.8576 -98.9983 -97.3586 83.7855 -179.1356 0.0115 -0.2748 178.8723 178.9946 -0.9361 0.1439 -179.7867 115.589 -4.008 -124.0196 -64.7515 175.6515 55.6399 0.1239 179.9691 -179.0311 0.8141 0.1542 -179.8624 -179.9148 0.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4739 LenP2D= 16377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.67D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00213 0.00375 0.00793 0.01777 0.02042 0.02051 0.02073 0.02085 0.02174 0.02255 0.02483 0.02629 0.03626 0.05154 0.05830 0.10087 0.10316 0.10557 0.13475 0.15674 0.15893 0.15994 0.16018 0.18030 0.21333 0.22045 0.22987 0.23715 0.24144 0.24645 0.24906 0.25270 0.25455 0.27215 0.28285 0.30934 0.31657 0.31780 0.32428 0.33478 0.33928 0.33978 0.34849 0.35136 0.39766 0.41119 0.42490 0.44229 0.45513 0.46782 0.50444 0.52368 0.52873 0.57352 0.93031 1.05819 RFO step: Lambda=-4.52626318D-09. 1 2 0.00057495 0.00000016 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69302 2.62328 2.67454 2.37871 2.34941 2.58769 2.58082 2.91265 2.87728 2.08931 2.09245 2.83957 2.68248 2.68126 2.95918 2.66393 2.06733 2.67156 2.06930 2.06942 2.06990 2.04423 1.97679 1.94498 1.86922 1.92343 1.87718 1.86676 2.09130 2.12076 2.07104 2.06889 2.15324 2.06103 2.19727 2.09422 1.99151 1.88218 1.86172 1.91268 1.88879 1.98309 1.93084 2.07741 2.08559 2.12018 2.07355 2.13464 2.07496 2.15383 2.01900 2.11036 2.15632 2.02073 2.10614 0.00165 -3.13898 0.00064 -3.14078 1.96591 -1.18987 -2.13669 0.99070 -0.10066 3.02674 -0.45941 2.70264 -2.65157 0.51047 1.60255 -1.51859 -0.08080 3.05124 3.07523 -0.07590 3.13487 -0.00893 0.00232 -3.14149 -3.13231 -0.00023 -0.00022 3.13186 2.02876 -0.07790 -2.20645 -1.13196 3.04457 0.91602 -0.00316 3.13743 3.14069 -0.00191 -0.00132 3.14008 -3.13374 0.00767 -0.00001 0.00002 -0.00001 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00014 0.00011 0.00016 0.00013 0.00018 0.00015 -0.00083 -0.00079 -0.00081 -0.00077 -0.00088 -0.00084 0.00002 0.00001 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00004 0.00004 -0.00003 -0.00006 -0.00001 -0.00003 -0.00003 -0.00006 0.00005 0.00002 0.00004 0.00001 0.00008 0.00005 0.00016 0.00020 0.00019 0.00022 -0.00003 0.00000 -0.00006 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 -0.00006 0.00010 -0.00005 0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00006 0.00004 0.00003 0.00004 0.00011 0.00006 0.00015 0.00010 0.00015 0.00010 -0.00078 -0.00077 -0.00077 -0.00076 -0.00080 -0.00079 0.00018 0.00021 0.00023 0.00026 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 -0.00004 0.00008 -0.00004 0.00006 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 2.69299 2.62333 2.67451 2.37871 2.34941 2.58769 2.58083 2.91264 2.87730 2.08930 2.09245 2.83958 2.68249 2.68126 2.95919 2.66393 2.06733 2.67156 2.06931 2.06942 2.06990 2.04423 1.97684 1.94493 1.86921 1.92347 1.87713 1.86679 2.09132 2.12076 2.07102 2.06890 2.15322 2.06103 2.19725 2.09425 1.99151 1.88218 1.86173 1.91268 1.88877 1.98308 1.93085 2.07741 2.08559 2.12018 2.07354 2.13464 2.07496 2.15383 2.01900 2.11036 2.15632 2.02073 2.10613 0.00159 -3.13894 0.00067 -3.14074 1.96602 -1.18982 -2.13654 0.99080 -0.10051 3.02683 -0.46019 2.70187 -2.65235 0.50971 1.60175 -1.51938 -0.08062 3.05145 3.07547 -0.07564 3.13484 -0.00894 0.00226 -3.14152 -3.13231 -0.00024 -0.00020 3.13187 2.02870 -0.07795 -2.20649 -1.13203 3.04450 0.91597 -0.00308 3.13739 3.14074 -0.00197 -0.00133 3.14006 -3.13374 0.00766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002658 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.226841e-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 R20 R21 1 2 3 4 5 6 6 7 7 7 7 8 9 9 10 12 12 13 13 14 15 11 11 11 8 10 14 15 8 10 16 17 9 12 13 11 14 18 15 19 20 21 1.4251 1.3882 1.4153 1.2588 1.2433 1.3693 1.3657 1.5413 1.5226 1.1056 1.1073 1.5026 1.4195 1.4189 1.5659 1.4097 1.094 1.4137 1.095 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 8 10 10 16 4 4 7 8 8 12 5 5 7 1 1 1 2 2 3 9 9 14 9 9 15 6 6 12 6 6 13 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 10 16 17 16 17 17 7 9 9 12 13 13 7 11 11 2 3 10 3 10 10 14 18 18 15 19 19 12 20 20 13 21 21 117.1259 113.2619 111.4392 107.0986 110.2047 107.5544 106.9577 119.8227 121.5104 118.6618 118.5384 123.3714 118.0881 125.8946 119.9901 114.1051 107.8412 106.6687 109.5883 108.2195 113.6228 110.629 119.027 119.4957 121.4772 118.8055 122.3058 118.8865 123.4054 115.68 120.9146 123.5479 115.7794 120.6728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 10 10 16 16 17 17 8 8 16 16 17 17 4 4 7 7 8 8 13 13 8 8 12 12 5 5 5 7 7 7 9 9 18 18 9 9 19 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 14 14 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 12 20 13 21 4 9 4 9 4 9 5 11 5 11 5 11 12 13 12 13 14 18 14 18 15 19 15 19 1 2 3 1 2 3 6 20 6 20 6 21 6 0.0946 -179.8506 0.0365 -179.9534 112.6385 -68.1748 -122.4235 56.7631 -5.7675 173.4192 -26.3221 154.8496 -151.9239 29.2478 91.8195 -87.0088 -4.6297 174.8233 176.198 -4.349 179.6149 -0.5118 0.1327 -179.994 -179.4681 -0.0131 -0.0127 179.4423 116.2392 -4.4633 -126.4202 -64.8567 174.4407 52.4838 -0.1811 179.7613 179.9482 -0.1094 -0.0759 179.9135 -179.5498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.09700959999992 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122450 0.000000 2.122902 2.121802 0.000000 5.419750 5.762112 5.065659 0.000000 3.302251 2.666274 3.358387 3.633549 0.000000 6.444232 7.228499 7.660488 5.062931 5.264931 0.000000 3.053052 3.739860 2.987060 2.382748 2.415431 5.149594 0.000000 4.429243 4.956229 4.457956 1.201656 2.878328 4.300696 1.530432 0.000000 4.787964 5.465146 5.393292 2.388933 3.284005 2.801326 2.555598 1.499494 0.000000 2.439745 2.424052 2.447443 3.388766 1.197014 5.444252 1.492309 2.533256 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2.445266 2.474133 2.452934 3.462743 1.243254 5.572487 1.522590 2.558819 3.243851 0.000000 1.425085 1.388182 1.415305 4.891476 2.438051 6.462758 2.591901 3.923020 4.458748 1.565931 0.000000 5.759916 6.704999 6.683078 2.845552 4.485364 2.447014 3.908542 2.512171 1.419510 4.520547 5.822860 0.000000 3.630784 5.004162 5.120553 3.706473 3.657652 2.449037 3.028532 2.572272 1.418860 3.312757 4.112446 2.434081 0.000000 6.372689 7.434199 7.646667 4.253253 5.414942 1.369344 5.055715 3.804790 2.438064 5.503131 6.653932 1.409689 2.771629 0.000000 4.632360 6.017362 6.389339 4.849338 4.784341 1.365712 4.441625 3.844899 2.438198 4.608741 5.292535 2.768426 1.413727 2.333588 0.000000 2.616651 4.010088 2.860786 3.173176 3.296902 5.300939 1.105613 2.200850 2.901455 2.168748 2.646416 4.257882 2.938244 5.250434 4.298482 0.000000 3.746725 4.216054 2.918206 2.495439 2.980113 6.299674 1.107276 2.145986 3.510929 2.135727 3.038204 4.656948 4.101451 5.916458 5.510711 1.778361 0.000000 6.498171 7.271239 7.118777 2.517283 4.837737 3.433595 4.231929 2.701206 2.177381 4.951647 6.378005 1.093982 3.428441 2.189644 3.862256 4.731650 4.762629 0.000000 2.580391 4.192478 4.254854 4.096550 3.417866 3.416661 2.705237 2.849727 2.207477 2.814762 3.255862 3.447437 1.095029 3.864890 2.166423 2.382562 3.796286 4.363953 0.000000 7.463165 8.457260 8.697452 4.935579 6.326556 2.091405 6.040492 4.694239 3.440476 6.505174 7.709482 2.184644 3.866094 1.095091 3.306766 6.281094 6.836117 2.543544 4.958509 0.000000 4.629235 6.118136 6.637434 5.834826 5.340376 2.089526 5.102495 4.750666 3.439638 5.111774 5.507544 3.863217 2.185933 3.308407 1.095343 4.813400 6.197731 4.956808 2.501548 4.174102 0.000000 1.0792704 0.3402872 0.2917531 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= 158 159 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 27828 LenC2= 4742 LenP2D= 16342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.54D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -849.997798291015 -849.850832465672 0.146965825344 -850.213978262231 -0.363145796559 -850.257196315632 -0.043218053401 -850.267375973041 -0.010179657409 -850.268361723282 -0.000985750241 -850.268445184428 -0.000083461146 -850.268459853259 -0.000014668831 -850.268460839107 -0.000000985848 -850.268254728796 0.000206110311 -850.268255239841 -0.000000511046 -850.268255068988 0.000000170854 -850.268255464374 -0.000000395386 -850.268255468652 -0.000000004278 -850.268255469192 -0.000000000539 -850.268255469302 -0.000000000111 -850.268255469332 -0.000000000030 -850.268255469305 0.000000000027 -850.268255469 18 8.477450695168e+02 -3.958380238278e+03 1.280637777875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21256366e-01 7.57974392e-01 -5.37380746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.026971102 0.065458432 0.020322954 -0.012682845 -0.045847847 0.047576231 -0.040984975 0.000173290 -0.061140410 0.009414661 -0.039295928 -0.069893760 0.029536574 -0.063510697 0.030456377 0.009965147 0.003487110 0.006884517 -0.005037668 0.014222331 -0.018810198 -0.010090537 0.034857831 0.059300811 -0.006380703 -0.003820406 -0.006888460 -0.035182343 0.057601056 -0.020819518 0.021735442 -0.018148552 -0.004472716 0.005630577 0.007098036 -0.002583086 0.001416870 -0.010205803 0.011503792 0.003361993 0.004304153 -0.000467650 0.001191297 -0.002676089 0.003641358 -0.001154008 -0.004349269 0.004190468 0.002729399 -0.002342911 0.006428549 -0.000571436 0.002923203 -0.003932814 0.001173898 0.000205345 -0.000003399 -0.000713890 -0.000865852 0.000065353 -0.000328555 0.000732568 -0.001358397 0.069893760 0.025105930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.303191680883 -850.303203071776 -0.000011390893 -850.303202827716 0.000000244060 -850.303203166817 -0.000000339101 -850.303203185259 -0.000000018442 -850.303203192163 -0.000000006904 -850.303203192291 -0.000000000128 -850.303203192300 -0.000000000009 -850.303203192315 -0.000000000015 -850.303203192 9 8.466084950003e+02 -3.937355852492e+03 1.270906813191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.343208 -24.343175 -24.342485 -18.834725 -18.796531 -14.028030 -10.186644 -10.068740 -10.035045 -9.965368 -9.964426 -9.964288 -9.962441 -9.952209 -9.944748 -1.229198 -1.154735 -1.149683 -1.034598 -0.993294 -0.891858 -0.782743 -0.760166 -0.721952 -0.701514 -0.630432 -0.602257 -0.595200 -0.555662 -0.555543 -0.539677 -0.509495 -0.485015 -0.471598 -0.450449 -0.446350 -0.439218 -0.425934 -0.424550 -0.418189 -0.411793 -0.401539 -0.399165 -0.393382 -0.391047 -0.386535 -0.381625 -0.372753 -0.362914 -0.346352 -0.287454 -0.276322 -0.269150 -0.244365 -0.226855 -0.149538 -0.138757 -0.077664 -0.050551 -0.000901 0.014357 0.031424 0.059636 0.062986 0.081441 0.096662 0.107008 0.121957 0.125964 0.131819 0.137334 0.142790 0.164326 0.176172 0.191682 0.193333 0.217470 0.224940 0.244006 0.254599 0.256801 0.270777 0.277766 0.286641 0.293037 0.307370 0.311948 0.330123 0.334403 0.336897 0.349054 0.351290 0.371066 0.390307 0.394713 0.406229 0.424231 0.428174 0.431903 0.445627 0.469235 0.477559 0.486576 0.541085 0.564637 0.573145 0.594846 0.607753 0.624653 0.638884 0.648645 0.656122 0.680069 0.703308 0.733231 0.744851 0.767044 0.792083 0.813913 0.821776 0.839426 0.850935 0.890982 0.895484 0.902254 0.923275 0.945175 0.952803 0.970438 0.987743 1.031067 1.036254 1.070673 1.083231 1.103987 1.131136 1.145291 1.192150 1.286468 1.312932 1.371509 1.470299 1.605886 1.661262 1.751563 1.833146 2.124566 22.210410 22.339026 22.415031 22.477667 22.485091 22.577164 22.600185 22.645427 22.690128 31.479218 41.466782 41.508337 52.862537 52.900663 53.009566 37.167059 37.166266 37.166904 29.116166 29.116718 22.046619 15.964018 15.955360 15.956041 15.953157 15.955137 15.953904 15.955420 15.953452 15.953632 3.299445 3.863639 3.876620 2.689451 2.638872 1.829714 1.717519 1.764102 1.684561 2.282307 1.888685 1.763775 2.026076 2.597828 2.706509 1.624424 1.673192 1.468365 1.503871 1.497602 1.434716 2.332291 3.033161 2.978156 1.908141 1.359094 2.592877 3.008371 2.777065 1.531398 2.710472 3.498254 1.737637 1.645873 1.497840 1.515971 2.478765 1.194942 2.395585 1.897227 2.308071 1.907552 1.444559 1.943919 3.668242 3.510516 3.110978 1.608311 1.901799 1.350719 1.546780 2.254818 1.702133 1.523696 1.398542 1.913411 1.412958 1.271703 1.331508 1.538439 1.492152 1.520418 1.432107 1.691003 1.718787 1.033269 1.438736 1.778745 1.628561 2.009342 1.849726 2.431924 1.667214 2.207344 1.523329 1.522925 1.596068 1.869231 2.026566 2.300753 2.114236 2.057939 2.344167 2.365935 2.296094 2.608522 2.280610 2.310516 2.462427 2.928750 2.796838 2.423859 2.164801 2.651666 2.149294 2.255463 2.363467 2.859984 2.734158 3.086516 2.813228 2.587378 2.610784 2.831162 2.615043 2.775287 2.519753 2.865414 3.028824 3.099027 3.030283 3.050248 3.001628 3.045254 3.110245 3.153371 3.033909 3.150679 3.359284 2.986491 2.851532 3.078487 2.874933 3.161599 2.763378 2.952912 3.526465 5.095912 5.209861 6.277149 6.370962 6.452633 57.407924 57.404447 57.391334 57.408525 57.406429 57.402400 57.383238 57.397644 57.384235 80.070021 105.844284 105.843082 135.442169 135.436860 135.433333 8.466084950003D+02 PT2867.900S 2018-01-11T16:22:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O N C C C C C C C C C H H H H H H -0.128658 -0.110228 -0.128403 -0.102098 -0.109088 0.012313 -0.608580 0.051482 0.359557 0.136791 0.300254 -0.335598 -0.305997 -0.324883 -0.342569 0.294994 0.307793 0.250589 0.281594 0.249242 0.251491 0.00000 -14.02803 -10.18664 -10.06874 -10.03505 -9.96537 -9.96443 -9.96429 -9.96244 -9.95221 -9.94475 -1.22920 -1.15474 -1.14968 -1.03460 -0.99329 -0.89186 -0.78274 -0.76017 -0.72195 -0.70151 -0.63043 -0.60226 -0.59520 -0.55566 -0.55554 -0.53968 -0.50950 -0.48502 -0.47160 -0.45045 -0.44635 -0.43922 -0.42593 -0.42455 -0.41819 -0.41179 -0.40154 -0.39917 -0.39338 -0.39105 -0.38653 -0.38163 -0.37275 -0.36291 -0.34635 -0.28745 -0.27632 -0.26915 -0.24437 -0.22686 -0.14954 -0.13876 -0.07766 -0.05055 -0.00090 0.01436 0.03142 0.05964 0.06299 0.08144 0.09666 0.10701 0.12196 0.12596 0.13182 0.13733 0.14279 0.16433 0.17617 0.19168 0.19333 0.21747 0.22494 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13104 0.86123 1.03133 0.91459 1.36076 1.33958 1.20301 0.47888 0.46515 0.38148 1.13104 0.86119 1.03566 0.90519 1.37832 1.14734 1.38275 0.47047 0.33627 0.47111 1.13105 0.86122 1.03250 0.91352 1.20023 1.31488 1.38914 0.37633 0.44631 0.48694 1.13257 0.85910 0.98125 0.86855 1.35644 0.93673 1.06296 0.43674 0.33795 0.20617 1.13261 0.85901 0.98945 0.86399 1.08496 1.14136 1.11996 0.34080 0.23131 0.34519 1.15984 0.83027 0.89907 0.74711 1.09679 0.79798 1.00412 0.16306 0.27838 0.01352 1.17419 0.81408 0.72401 0.71431 0.89509 0.87589 0.94642 0.15823 0.10405 0.24610 1.17464 0.81378 0.79320 0.35740 0.91457 0.67620 0.86138 0.04082 0.16682 0.03925 1.17439 0.81392 0.75907 0.42880 0.90991 0.77170 0.91725 -0.12008 0.22526 -0.22935 1.17464 0.81391 0.79920 0.35761 0.77106 0.90035 0.78492 0.11023 0.03641 0.10745 1.17492 0.81368 0.82173 0.33255 0.78326 0.68840 0.80375 0.08190 0.07511 0.08467 1.17439 0.81400 0.75697 0.55959 0.91134 0.73009 0.96817 -0.02869 0.20710 0.18720 1.17437 0.81395 0.75325 0.58191 0.94634 0.74848 0.92138 0.12758 0.23224 -0.00257 1.17444 0.81416 0.76957 0.50728 0.96779 0.74354 0.86741 0.17288 0.21845 0.09643 1.17443 0.81413 0.76906 0.50797 0.87096 0.74555 0.96315 0.12283 0.21552 0.15802 0.50215 0.21501 0.49496 0.19181 0.50724 0.21637 0.51349 0.24025 0.51478 0.23186 0.51466 0.23399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O N C C C C C C C C C H H H H H H -0.167063 -0.119347 -0.152130 -0.178447 -0.108644 0.009876 -0.652372 0.161938 0.349139 0.144236 0.340025 -0.280161 -0.296935 -0.331930 -0.341629 0.282846 0.313230 0.276395 0.246256 0.253364 0.251353 0.00000 -1.67106963e-01 8.27806246e-01 1.70900804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4247 2.1041 0.4344 2.1900 -90.5929 -89.6864 -90.4864 -2.4797 -2.8759 0.8400 -0.3377 0.5689 -0.2312 -2.4797 -2.8759 0.8400 -72.4039 19.0167 31.1611 -21.2143 6.6076 -52.7404 -17.2159 -3.4057 3.3383 -0.8132 -3197.5139 -444.5653 -948.8498 -239.7221 -69.5456 -266.8023 88.5223 139.5807 116.5701 -598.8418 -646.8851 -230.9824 23.9689 43.5724 -85.1182 0 -850.3032032 6.434E-9 7.903E-6 -0.2510607,0.4229301,-0.1718693,-1.8435752,-2.1381654,0.6245168 C01 [X(C9H6F3N1O2)] -0.167107 0.8278062 0.1709008 @ -0.000001401 -0.000000598 -0.000013141 -0.000010252 -0.000014027 0.000007014 0.000007462 -0.000003925 0.000001622 0.000003823 -0.000001355 -0.000017357 0.000000245 -0.000001055 0.000001156 0.000001413 -0.000003641 0.000002075 0.000016074 0.000000530 -0.000006123 -0.000009162 -0.000005821 0.000018402 0.000000494 0.000002555 -0.000000903 -0.000003873 -0.000004572 0.000000055 -0.000000317 0.000043664 0.000003374 0.000003423 -0.000006820 0.000001720 0.000000125 -0.000001689 0.000000076 0.000000776 0.000002564 0.000002782 -0.000003239 0.000001501 0.000001588 0.000001313 0.000002562 -0.000004067 -0.000001593 -0.000003262 -0.000001931 0.000000989 -0.000006518 0.000000358 -0.000004926 0.000001936 -0.000000350 0.000000250 -0.000006558 0.000002395 -0.000001624 0.000004528 0.000001254 211.09700959999992 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000238298 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H6F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.09700959999992 0 1 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19666.inp" -scrdir="/scratch/" chk=000238298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000138 0.000040 0.046041 0.015177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.041388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.5373345480 162 384 162 55 55 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 21 21 21 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 0 211.09700959999992 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273791 0.000000 2.278381 2.271276 0.000000 5.363743 5.930344 5.246277 0.000000 3.368004 2.752071 3.438336 3.656683 0.000000 5.933002 7.166766 7.551513 5.101047 5.571828 0.000000 3.041987 3.820684 2.942904 2.426894 2.466503 5.302827 0.000000 4.216851 5.007761 4.467684 1.258758 2.940026 4.355767 1.541306 0.000000 4.375301 5.428419 5.302692 2.412371 3.453329 2.854061 2.618253 1.502636 0.000000 2.445266 2.474133 2.452934 3.462743 1.243254 5.572486 1.522590 2.558818 3.243851 0.000000 1.425085 1.388182 1.415305 4.891476 2.438051 6.462758 2.591901 3.923020 4.458748 1.565931 0.000000 5.759915 6.704999 6.683078 2.845553 4.485364 2.447014 3.908542 2.512171 1.419509 4.520546 5.822859 0.000000 3.630783 5.004162 5.120553 3.706473 3.657652 2.449037 3.028532 2.572272 1.418860 3.312756 4.112445 2.434080 0.000000 6.372688 7.434198 7.646667 4.253253 5.414942 1.369344 5.055715 3.804789 2.438064 5.503130 6.653931 1.409689 2.771629 0.000000 4.632360 6.017362 6.389340 4.849338 4.784341 1.365712 4.441625 3.844898 2.438197 4.608740 5.292535 2.768425 1.413727 2.333587 0.000000 2.616651 4.010087 2.860786 3.173176 3.296902 5.300939 1.105613 2.200850 2.901455 2.168748 2.646416 4.257881 2.938243 5.250433 4.298482 0.000000 3.746725 4.216054 2.918206 2.495440 2.980113 6.299675 1.107277 2.145986 3.510929 2.135727 3.038204 4.656948 4.101451 5.916458 5.510712 1.778362 0.000000 6.498171 7.271239 7.118777 2.517283 4.837737 3.433595 4.231930 2.701207 2.177380 4.951646 6.378005 1.093982 3.428441 2.189644 3.862255 4.731649 4.762629 0.000000 2.580391 4.192477 4.254853 4.096551 3.417866 3.416662 2.705236 2.849726 2.207478 2.814761 3.255861 3.447437 1.095029 3.864890 2.166423 2.382561 3.796286 4.363952 0.000000 7.463165 8.457261 8.697453 4.935579 6.326556 2.091406 6.040493 4.694239 3.440476 6.505174 7.709482 2.184644 3.866095 1.095092 3.306766 6.281094 6.836118 2.543544 4.958510 0.000000 4.629235 6.118136 6.637434 5.834826 5.340376 2.089526 5.102496 4.750665 3.439638 5.111774 5.507543 3.863216 2.185933 3.308406 1.095343 4.813400 6.197731 4.956807 2.501548 4.174102 0.000000 C9H6F3NO2 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 0 211.09700959999992 AuxInfo=1/0/N:12,13,14,15,7,9,8,10,11,1,2,3,6,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.2,14.1,15.1/rA:21FFFO1O1N2CC3C3C3CC3C3C3C3HHHHHH/rB:;;;;;;s4s7;s8;s5s7;s1s2s3s10;s9;s9;s6s12;s6s13;s7;s7;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0792704 0.3402872 0.2917531 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= 5253 NPrTT= 27828 LenC2= 4742 LenP2D= 16342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.54D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -850.010215158275 -849.181266519402 0.828948638873 -849.659207881634 -0.477941362232 -850.118271113497 -0.459063231863 -850.258326963376 -0.140055849879 -850.296547984594 -0.038221021219 -850.302018118190 -0.005470133596 -850.302863777294 -0.000845659104 -850.303036045595 -0.000172268302 -850.303104563302 -0.000068517706 -850.303111277327 -0.000006714026 -850.303182542036 -0.000071264708 -850.303182324547 0.000000217488 -850.303182724487 -0.000000399940 -850.303182741894 -0.000000017407 -850.303182771621 -0.000000029727 -850.303182773277 -0.000000001656 -850.303182773376 -0.000000000099 -850.303182773397 -0.000000000021 -850.303182773368 0.000000000029 -850.303182773 20 8.466086064226e+02 -3.937355953269e+03 1.270906829525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337977. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 2.78D+02 1.00D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 1.05D+02 2.23D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 4.81D-01 8.88D-02. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 4.85D-04 3.91D-03. 57 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 1.27D-07 4.15D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 1.99D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 5.85D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.393 6.010 116.991 -10.066 1.929 69.898 224.081 11.339 263.856 -31.227 9.875 137.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT837S 2018-01-11T16:26:27.000+01:00 -24.34320 -24.34317 -24.34249 -18.83473 -18.79653 -14.02803 -10.18664 -10.06874 -10.03505 -9.96536 -9.96443 -9.96429 -9.96244 -9.95222 -9.94475 -1.22919 -1.15473 -1.14968 -1.03460 -0.99329 -0.89185 -0.78274 -0.76016 -0.72196 -0.70151 -0.63043 -0.60226 -0.59520 -0.55566 -0.55554 -0.53967 -0.50949 -0.48501 -0.47160 -0.45045 -0.44635 -0.43922 -0.42593 -0.42455 -0.41819 -0.41180 -0.40154 -0.39916 -0.39338 -0.39105 -0.38653 -0.38162 -0.37276 -0.36292 -0.34636 -0.28746 -0.27632 -0.26915 -0.24437 -0.22686 -0.14953 -0.13876 -0.07766 -0.05055 -0.00090 0.01436 0.03143 0.05964 0.06298 0.08144 0.09667 0.10701 0.12195 0.12596 0.13182 0.13732 0.14279 0.16434 0.17617 0.19168 0.19333 0.21746 0.22495 0.24397 0.25458 0.25680 0.27078 0.27778 0.28661 0.29304 0.30735 0.31197 0.33015 0.33440 0.33691 0.34902 0.35129 0.37106 0.39029 0.39471 0.40624 0.42418 0.42818 0.43190 0.44562 0.46923 0.47755 0.48659 0.54108 0.56464 0.57315 0.59485 0.60777 0.62466 0.63892 0.64862 0.65618 0.68007 0.70332 0.73323 0.74485 0.76704 0.79208 0.81389 0.82179 0.83940 0.85094 0.89099 0.89547 0.90226 0.92327 0.94515 0.95279 0.97045 0.98771 1.03104 1.03625 1.07067 1.08323 1.10398 1.13110 1.14529 1.19215 1.28644 1.31293 1.37153 1.47026 1.60588 1.66125 1.75158 1.83318 2.12461 22.21041 22.33903 22.41503 22.47767 22.48509 22.57716 22.60019 22.64542 22.69013 31.47921 41.46678 41.50834 52.86254 52.90067 53.00957 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 F F F O O N C C C C C C C C C H H H H H H -0.167093 -0.119351 -0.152153 -0.178431 -0.108622 0.009949 -0.652321 0.161884 0.348952 0.144239 0.340095 -0.280025 -0.296650 -0.332025 -0.341752 0.282813 0.313215 0.276363 0.246192 0.253368 0.251354 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 F F F O O N C C C C C C C C C -0.167093 -0.119351 -0.152153 -0.178431 -0.108622 0.009949 -0.056293 0.161884 0.348952 0.144239 0.340095 -0.003663 -0.050458 -0.078656 -0.090398 0.00000 3.03143475e-02 3.14266302e-02 -8.60542083e-01 1.30392926e+02 6.01005874e+00 1.16991241e+02 -1.00657909e+01 1.92900954e+00 6.98984942e+01 -8.4289 -3.9966 -1.6300 0.0011 0.0014 0.0014 26.0240 29.0763 43.6086 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 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