Gaussian 09 GINC-KIMIK2019 CBGUSER 000044215 EM64L-G09RevD.01 11-May-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 195.53619999999995 0 1 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12324.inp" -scrdir="/scratch/" chk=000044215.chk nprocshared=4 mem=7GB #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 000044215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 13 13 13 11 6 13 9 19 12 20 12 8 9 8 10 12 14 11 11 15 16 17 18 1.7255 1.3624 1.4262 1.3644 0.9728 1.3613 0.9811 1.2354 1.3949 1.395 1.3948 1.3948 1.4544 1.087 1.395 1.3949 1.0879 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 12 2 2 8 8 8 10 6 6 7 3 3 6 7 7 11 1 1 9 4 4 5 2 2 2 16 16 17 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 20 8 9 9 10 12 12 7 14 14 6 11 11 11 15 15 9 10 10 5 7 7 16 17 18 17 18 18 117.0168 108.3261 111.8354 119.3678 120.6354 119.9968 119.993 119.9869 120.0201 120.0119 117.9775 122.0106 119.3039 120.7027 119.9933 120.0076 120.2562 119.7362 121.0275 118.9752 119.9973 122.1017 112.4784 125.4199 108.2576 110.4834 110.6613 108.6463 108.6431 110.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 19 19 20 20 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 7 7 15 15 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 13 13 13 9 9 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 8 9 16 17 18 6 11 5 7 7 14 7 14 3 11 3 11 6 14 6 14 11 15 11 15 4 5 4 5 1 10 1 10 1 9 1 9 -90.006 89.9933 -179.4169 61.7256 -60.4595 -179.9429 0.0677 -0.0201 -179.9574 -179.9978 -0.057 0.003 179.9437 0.0023 179.9918 -179.9984 -0.0089 0.0062 -179.932 -179.9877 0.0741 -0.0094 -179.9966 179.9845 -0.0027 -0.0626 -179.9974 179.9435 0.0087 -0.0102 179.9951 -179.9995 0.0058 -179.9914 0.0034 -0.0041 179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4242 LenP2D= 14561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.44D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00655 0.01368 0.01922 0.02084 0.02156 0.02157 0.02160 0.02168 0.02172 0.02199 0.02205 0.02345 0.02497 0.06083 0.10066 0.10818 0.12937 0.14302 0.15931 0.15986 0.16039 0.16294 0.17331 0.19009 0.22651 0.23830 0.24267 0.24639 0.25003 0.25212 0.25357 0.26617 0.28011 0.34142 0.34305 0.34460 0.35066 0.35265 0.36857 0.38077 0.38560 0.42867 0.43601 0.46303 0.46542 0.48806 0.49932 0.51064 0.51932 0.52851 0.54339 0.59807 0.89430 RFO step: Lambda=-8.17948326D-09. 1 2 0.00021263 0.00000008 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.47286 2.63929 2.79854 2.63050 1.88254 2.65293 1.87922 2.37283 2.66422 2.70336 2.67509 2.68176 2.80389 2.06378 2.68167 2.63727 2.06533 2.07868 2.09094 2.07997 2.08069 1.91536 1.89653 2.03475 2.16521 2.08065 2.10013 2.13147 2.05156 2.11375 2.06741 2.10202 2.08202 2.13920 2.06166 2.05840 2.09156 2.13323 2.03509 2.09647 2.15142 2.12325 1.96438 2.19555 1.82158 1.92456 1.94062 1.91861 1.93519 1.92125 -2.41342 0.80614 3.04789 0.98816 -1.14796 3.10910 -0.00594 0.00398 -3.13747 -3.07749 0.06003 -0.00990 3.12762 -0.02783 3.08839 -3.08953 0.02669 -0.01042 3.13532 3.14020 0.00276 0.01293 -3.13106 -3.13729 0.00191 -0.00787 3.13388 -3.14067 0.00108 -0.02975 3.09049 3.13810 -0.02485 3.12448 0.00497 -0.01466 -3.13417 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00002 0.00011 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00014 0.00005 0.00004 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00008 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00007 -0.00009 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00007 0.00004 0.00001 0.00004 0.00021 0.00023 -0.00046 -0.00050 -0.00048 -0.00001 -0.00003 0.00004 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00006 0.00004 0.00007 -0.00004 0.00000 -0.00005 0.00003 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00020 0.00019 -0.00015 -0.00015 -0.00016 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00008 -0.00004 0.00008 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 0.00006 0.00004 0.00006 -0.00007 -0.00010 0.00005 0.00002 -0.00012 0.00001 0.00017 -0.00004 -0.00002 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00017 0.00008 0.00004 0.00005 -0.00006 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00009 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00004 -0.00003 -0.00009 0.00005 0.00004 0.00006 0.00040 0.00042 -0.00062 -0.00064 -0.00064 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00004 0.00000 0.00004 0.00001 0.00004 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 3.47274 2.63930 2.79871 2.63046 1.88252 2.65287 1.87922 2.37283 2.66423 2.70335 2.67508 2.68174 2.80392 2.06379 2.68169 2.63729 2.06533 2.07867 2.09092 2.07996 2.08052 1.91543 1.89657 2.03480 2.16515 2.08066 2.10010 2.13148 2.05157 2.11376 2.06734 2.10208 2.08202 2.13921 2.06166 2.05844 2.09161 2.13314 2.03512 2.09648 2.15139 2.12328 1.96438 2.19552 1.82154 1.92453 1.94053 1.91866 1.93523 1.92131 -2.41302 0.80656 3.04727 0.98752 -1.14860 3.10911 -0.00596 0.00400 -3.13747 -3.07747 0.06004 -0.00990 3.12762 -0.02786 3.08839 -3.08955 0.02670 -0.01046 3.13530 3.14017 0.00273 0.01296 -3.13106 -3.13725 0.00191 -0.00782 3.13390 -3.14063 0.00110 -0.02971 3.09051 3.13811 -0.02485 3.12445 0.00495 -0.01465 -3.13415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.000824 0.000213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.528436e-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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 13 13 13 11 6 13 9 19 12 20 12 8 9 8 10 12 14 11 11 15 16 17 18 1.8378 1.3967 1.4809 1.392 0.9962 1.4039 0.9944 1.2556 1.4098 1.4306 1.4156 1.4191 1.4838 1.0921 1.4191 1.3956 1.0929 1.1 1.1065 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 12 2 2 8 8 8 10 6 6 7 3 3 6 7 7 11 1 1 9 4 4 5 2 2 2 16 16 17 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 19 20 8 9 9 10 12 12 7 14 14 6 11 11 11 15 15 9 10 10 5 7 7 16 17 18 17 18 18 119.2146 109.742 108.6629 116.5824 124.0574 119.2124 120.3285 122.124 117.5456 121.1092 118.4536 120.4367 119.2912 122.5673 118.1247 117.9374 119.8375 122.225 116.6021 120.1191 123.2675 121.6535 112.5508 125.7957 104.3687 110.2689 111.1895 109.9284 110.8783 110.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 6 19 19 20 20 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 7 7 15 2 2 2 2 2 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 13 13 13 9 9 12 12 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 8 9 16 17 18 6 11 5 7 7 14 7 14 3 11 3 11 6 14 6 14 11 15 11 15 4 5 4 5 1 10 1 10 1 9 1 -138.2788 46.1886 174.6311 56.6175 -65.7731 178.1385 -0.3402 0.2278 -179.7636 -176.3274 3.4393 -0.5675 179.1992 -1.5945 176.9518 -177.0169 1.5294 -0.5973 179.6406 179.92 0.1579 0.7406 -179.3966 -179.7535 0.1093 -0.4506 179.5584 -179.947 0.062 -1.7043 177.0718 179.8001 -1.4238 179.0194 0.2846 -0.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.53619999999995 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97460 1.00953 1.08827 0.93217 1.80090 1.78496 1.80287 0.22691 0.22816 0.22744 0.90550 0.70370 0.92389 0.89029 0.56458 0.95998 1.13216 0.85960 0.93145 0.88893 1.23429 1.14019 1.11356 0.35010 0.28644 0.32992 1.13225 0.85945 0.94992 0.88480 1.06557 1.11412 1.29914 0.29710 0.26283 0.50665 1.13226 0.85947 0.94804 0.87326 1.10541 1.10666 1.27041 0.31141 0.31412 0.51244 1.13248 0.85921 0.97221 0.84976 1.18285 1.18575 1.02536 0.31378 0.35276 0.37340 1.17429 0.81393 0.76660 0.26837 0.90223 0.84212 0.84842 -0.05611 -0.09323 0.20283 1.17423 0.81395 0.75540 0.38984 0.90112 0.93307 0.83063 -0.09532 -0.25790 0.22999 1.17433 0.81392 0.75259 0.57149 0.91987 0.96385 0.75505 0.07711 0.23269 0.21956 1.17433 0.81386 0.77619 0.24351 0.78634 0.96170 0.83414 0.02379 -0.08603 0.18167 1.17433 0.81395 0.74995 0.55740 0.91966 0.95057 0.76462 0.12093 0.16793 0.19410 1.17424 0.81393 0.73645 0.67157 0.95272 0.79375 0.89238 0.11174 -0.07526 0.28197 1.17452 0.81386 0.80776 0.17421 0.94403 0.80187 0.74494 0.14874 0.10706 0.17082 1.17431 0.81433 0.74889 0.67408 0.94744 0.92620 0.78656 0.17522 0.17449 0.10895 0.50958 0.18706 0.50918 0.19708 0.51650 0.24328 0.51897 0.26438 0.51772 0.25128 0.48683 0.15744 0.47551 0.13441 1.0681 -1.1387 1.6142 2.2457 -80.8907 -74.4032 -82.6200 10.2559 5.4575 -4.1652 -1.5861 4.9014 -3.3154 10.2559 5.4575 -4.1652 -30.0813 -64.8152 -8.4355 1.3105 -52.9053 4.0788 -11.5512 -18.8884 5.6034 -8.1624 -1960.7509 -1517.1941 -131.4776 155.5710 31.5544 -66.3595 -17.1819 -15.9540 -2.2752 -486.8120 -359.4200 -291.5747 -22.2518 10.6192 -20.5568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.275611 0.000000 3.028303 2.894499 0.000000 6.492997 4.958361 6.408134 0.000000 5.500000 6.085329 6.510537 2.323282 0.000000 4.116224 1.396654 2.435709 4.186323 4.898539 0.000000 4.120715 3.701681 4.230840 2.402095 2.440820 2.460468 0.000000 4.624912 2.387585 3.716176 2.776630 3.707145 1.409847 1.415597 0.000000 2.779702 2.496995 1.392001 5.053478 5.141657 1.430557 2.839687 2.450064 0.000000 2.810512 4.253620 3.752320 3.701472 2.884445 2.860704 1.419124 2.458994 2.476725 0.000000 1.837757 3.755167 2.465376 4.813840 4.277277 2.444216 2.411913 2.787847 1.419078 1.395583 0.000000 5.289102 4.923457 5.714002 1.403871 1.255648 3.830445 1.483757 2.537566 4.322974 2.482532 3.756017 0.000000 5.669741 1.480926 2.904534 6.222969 7.263248 2.482504 4.862869 3.641086 3.079656 5.203715 4.446774 6.141837 0.000000 5.716846 2.572271 4.587440 2.433137 4.030340 2.155815 2.182421 1.092106 3.433194 3.450408 3.879940 2.775769 3.859704 0.000000 2.975886 5.345832 4.646780 4.055034 2.563059 3.953534 2.179855 3.446527 3.472269 1.092925 2.183763 2.674442 6.277480 4.350715 0.000000 6.727596 2.052223 3.884247 6.745653 8.033029 3.337655 5.672115 4.344835 4.097295 6.159861 5.474418 6.854140 1.099988 4.326190 7.246501 0.000000 5.727513 2.133718 3.274322 6.180741 7.168301 2.766345 4.868655 3.748905 3.309277 5.200911 4.521391 6.086433 1.106479 3.968430 6.227551 1.806645 0.000000 5.237869 2.140785 2.270969 6.912853 7.689747 2.840484 5.257278 4.189893 2.933274 5.323088 4.322016 6.648026 1.100670 4.615340 6.360241 1.812295 1.808873 0.000000 2.404124 3.877205 0.996195 6.977778 6.765237 3.266711 4.668555 4.414807 1.966440 3.896747 2.505733 6.122652 3.854395 5.373438 4.618909 4.830553 4.132438 3.129708 0.000000 7.244217 5.942284 7.366518 0.994440 2.384403 5.176970 3.255251 3.767184 5.998705 4.433968 5.648013 1.962968 7.201020 3.396220 4.594497 7.698299 7.129284 7.904864 7.898918 0.000000 0.8106354 0.5249352 0.3220838 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4212 LenP2D= 14397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.23D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1068.89302676741 -1068.85648987104 0.036536896363 -1069.06736980770 -0.210879936660 -1069.03218245936 0.035187348343 -1069.14908755124 -0.116905091886 -1069.15948048289 -0.010392931648 -1069.16032144916 -0.000840966267 -1069.16047240662 -0.000150957464 -1069.16048128596 -0.000008879332 -1069.16051304443 -0.000031758469 -1069.16051297189 0.000000072539 -1069.16051317250 -0.000000200616 -1069.16051325538 -0.000000082872 -1069.16051328168 -0.000000026310 -1069.16051328429 -0.000000002603 -1069.16051328450 -0.000000000211 -1069.16051328451 -0.000000000008 -1069.16051328451 0.000000000002 -1069.16051328 18 1.066166297562e+03 -4.271356802973e+03 1.260410941769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20205016e-01 -4.47990625e-01 6.35081263e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018844245 0.042218567 0.003385952 0.014158020 -0.012927992 -0.029779588 0.017513436 -0.017255188 -0.001343610 0.003098048 -0.030756767 -0.003195382 -0.024894461 0.023732993 0.004183338 -0.018012510 -0.004634367 0.004279917 0.000800464 -0.005419078 -0.001187267 0.009341879 -0.009491157 -0.001395177 0.010057692 0.009830634 0.000271420 -0.001276721 0.015024453 0.001789521 -0.035631135 -0.028047709 -0.002006822 0.005836981 0.007106841 -0.000081759 0.008232882 -0.006872535 0.013673727 -0.003255739 -0.002332829 -0.000449523 -0.004763016 0.001595161 0.000416189 0.002560075 -0.002704374 -0.004091089 -0.006312558 -0.003417093 0.007067580 0.004116724 0.004536110 0.006741709 0.009600589 0.019153011 0.001202202 -0.010014893 0.000661318 0.000518663 0.042218567 0.013193645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.17914977895 -1069.17915695474 -0.000007175790 -1069.17915693634 0.000000018404 -1069.17915696194 -0.000000025600 -1069.17915696357 -0.000000001632 -1069.17915696383 -0.000000000263 -1069.17915696386 -0.000000000028 -1069.17915696386 -0.000000000003 -1069.17915696 8 1.065165643759e+03 -4.233591461421e+03 1.242229894552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.734660 -18.824198 -18.814749 -18.798450 -18.768963 -10.043429 -10.005533 -9.989022 -9.988588 -9.948327 -9.943533 -9.937155 -9.928363 -9.213427 -7.038922 -7.025918 -7.024976 -1.019773 -1.008557 -0.970992 -0.938913 -0.829516 -0.787390 -0.718581 -0.698176 -0.643887 -0.620698 -0.583509 -0.543944 -0.524400 -0.494347 -0.455884 -0.449392 -0.424486 -0.421230 -0.409453 -0.403686 -0.399863 -0.392098 -0.380910 -0.356047 -0.348379 -0.338193 -0.327977 -0.320846 -0.304170 -0.295285 -0.278977 -0.264249 -0.239503 -0.232430 -0.210572 -0.095095 -0.057955 -0.050957 -0.004148 0.023389 0.037261 0.046703 0.090425 0.102692 0.114726 0.138068 0.145977 0.151646 0.160997 0.175556 0.177497 0.199461 0.210814 0.215188 0.222551 0.240883 0.250217 0.265398 0.268120 0.284841 0.301892 0.306985 0.325156 0.327888 0.339530 0.358303 0.366512 0.373433 0.393546 0.394914 0.400306 0.412929 0.433890 0.441067 0.452168 0.474688 0.491638 0.504099 0.527255 0.534285 0.583295 0.597145 0.615416 0.633425 0.638382 0.657799 0.659862 0.682567 0.712543 0.735634 0.740837 0.757133 0.786837 0.810010 0.824716 0.831403 0.834172 0.874529 0.884206 0.916685 0.938444 0.980539 0.987932 0.996272 1.038432 1.056600 1.078374 1.098683 1.112118 1.157579 1.178299 1.203586 1.290107 1.392465 1.577233 1.706982 1.717619 1.729631 5.847352 5.883931 5.896273 8.802608 22.209250 22.454056 22.510222 22.539580 22.568710 22.625495 22.683277 22.757410 41.455772 41.492724 41.535669 41.544712 217.706784 137.016903 29.116523 29.116218 29.117093 29.117209 15.956894 15.955686 15.955023 15.956281 15.958503 15.954021 15.953634 15.953319 21.398471 20.479928 20.496688 20.498573 2.505217 2.535442 2.578664 2.845462 2.105311 2.231530 1.807213 1.986903 1.701972 1.792064 1.788337 1.886907 1.727619 1.623045 1.689471 1.638514 2.064900 1.337640 1.911780 1.438392 1.605261 1.582407 1.513516 1.625121 2.278484 2.106940 1.944358 1.702803 2.424602 1.955434 2.363206 2.085063 2.447164 1.791595 1.959519 1.957326 1.628365 2.733268 2.176567 1.905154 1.592513 1.963835 1.902884 1.807672 1.482162 2.273276 1.884851 1.921711 1.711883 1.162553 1.792502 1.555085 1.517771 1.746996 1.434927 1.829684 1.281015 1.672779 1.574096 1.344041 1.994028 1.615143 1.766822 1.355909 1.831671 1.874797 1.917841 1.993242 2.222665 2.201822 2.705147 1.785296 1.737431 2.005593 1.822000 2.538093 1.680095 2.326540 2.598133 2.232783 3.047281 2.488620 2.522402 2.830282 2.812332 2.702475 2.719105 2.556914 2.819433 2.847684 2.723507 2.701897 2.632756 2.999059 2.870748 2.706661 2.937020 2.520853 2.902900 2.798024 2.910557 2.824679 2.871030 2.839301 2.896914 2.788175 2.967472 3.065489 2.909929 3.277370 2.912517 2.773061 2.843321 2.933202 4.831104 5.109876 5.159460 5.385600 16.516053 16.575828 16.514806 34.871879 57.410075 57.407224 57.391096 57.406345 57.404570 57.388977 57.399745 57.383582 105.853692 105.845962 105.841497 105.841770 561.951943 1.065165643758D+03 PT1386.300S 2017-05-11T11:20:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O C C C C C C C C H H H H H H H 0.008387 -0.266626 -0.371850 -0.433488 -0.247560 0.330551 0.324977 -0.480450 0.290499 -0.413433 -0.353498 0.112170 -0.530466 0.303361 0.293740 0.240221 0.216650 0.231000 0.355730 0.390083 0.00000 -10.04343 -10.00553 -9.98902 -9.98859 -9.94833 -9.94353 -9.93715 -9.92836 -9.21343 -7.03892 -7.02592 -7.02498 -1.01977 -1.00856 -0.97099 -0.93891 -0.82952 -0.78739 -0.71858 -0.69818 -0.64389 -0.62070 -0.58351 -0.54394 -0.52440 -0.49435 -0.45588 -0.44939 -0.42449 -0.42123 -0.40945 -0.40369 -0.39986 -0.39210 -0.38091 -0.35605 -0.34838 -0.33819 -0.32798 -0.32085 -0.30417 -0.29528 -0.27898 -0.26425 -0.23950 -0.23243 -0.21057 -0.09510 -0.05795 -0.05096 -0.00415 0.02339 0.03726 0.04670 0.09042 0.10269 0.11473 0.13807 0.14598 0.15165 0.16100 0.17556 0.17750 0.19946 0.21081 0.21519 0.22255 0.24088 0.25022 0.26540 0.26812 0.28484 0.30189 0.30699 0.32516 0.32789 0.33953 0.35830 0.36651 0.37343 0.39355 0.39491 0.40031 0.41293 0.43389 0.44107 0.45217 0.47469 0.49164 0.50410 0.52725 0.53428 0.58329 0.59714 0.61542 0.63342 0.63838 0.65780 0.65986 0.68257 0.71254 0.73563 0.74084 0.75713 0.78684 0.81001 0.82472 0.83140 0.83417 0.87453 0.88421 0.91668 0.93844 0.98054 0.98793 0.99627 1.03843 1.05660 1.07837 1.09868 1.11212 1.15758 1.17830 1.20359 1.29011 1.39246 1.57723 1.70698 1.71762 1.72963 5.84735 5.88393 5.89627 8.80261 22.20925 22.45406 22.51022 22.53958 22.56871 22.62550 22.68328 22.75741 41.45577 41.49272 41.53567 41.54471 217.70678 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73466 -18.82420 -18.81475 -18.79845 -18.76896 -10.04343 -10.00553 -9.98902 -9.98859 -9.94833 -9.94353 -9.93715 -9.92836 -9.21343 -7.03892 -7.02592 -7.02498 -1.01977 -1.00856 -0.97099 -0.93891 -0.82952 -0.78739 -0.71858 -0.69818 -0.64389 -0.62070 -0.58351 -0.54394 -0.52440 -0.49435 -0.45588 -0.44939 -0.42449 -0.42123 -0.40945 -0.40369 -0.39986 -0.39210 -0.38091 -0.35605 -0.34838 -0.33819 -0.32798 -0.32085 -0.30417 -0.29528 -0.27898 -0.26425 -0.23950 -0.23243 -0.21057 -0.09510 -0.05795 -0.05096 -0.00415 0.02339 0.03726 0.04670 0.09042 0.10269 0.11473 0.13807 0.14598 0.15165 0.16100 0.17556 0.17750 0.19946 0.21081 0.21519 0.22255 0.24088 0.25022 0.26540 0.26812 0.28484 0.30189 0.30699 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97486 1.01001 1.08810 0.93724 1.79901 1.78530 1.80292 0.22747 0.22876 0.22780 0.87651 0.69980 0.92037 0.89081 0.63953 0.98068 1.13232 0.85941 0.94282 0.90528 1.10494 1.12574 1.19907 0.26392 0.33876 0.41145 1.13229 0.85944 0.94747 0.90005 1.03730 1.11771 1.30391 0.29824 0.30310 0.51869 1.13236 0.85938 0.95247 0.89352 1.07122 1.10659 1.26819 0.29292 0.34597 0.51704 1.13254 0.85916 0.97557 0.85860 1.19152 1.15470 1.02728 0.33570 0.33494 0.38143 1.17440 0.81400 0.76828 0.30960 0.90162 0.80938 0.83748 -0.08425 -0.03516 0.21378 1.17430 0.81402 0.75318 0.42898 0.88357 0.92013 0.82201 -0.08697 -0.25440 0.24162 1.17435 0.81397 0.75096 0.59074 0.90433 0.95883 0.75858 0.09615 0.19794 0.21774 1.17439 0.81397 0.76982 0.29100 0.77006 0.93726 0.84028 0.00470 -0.08800 0.19903 1.17434 0.81400 0.75054 0.56397 0.91218 0.94508 0.76710 0.11227 0.16943 0.20191 1.17442 0.81392 0.73537 0.71107 0.92848 0.74708 0.88056 0.03443 -0.07534 0.27766 1.17463 0.81388 0.80659 0.23050 0.92530 0.78921 0.72892 0.14264 0.09747 0.17740 1.17437 0.81432 0.74976 0.69164 0.78771 0.97791 0.86170 0.11298 0.19776 0.14781 0.50583 0.19210 0.50428 0.19860 0.51356 0.24995 0.51238 0.27113 0.50925 0.22511 0.46950 0.16280 0.47182 0.14101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O C C C C C C C C H H H H H H H -0.057014 -0.283707 -0.418193 -0.439672 -0.251443 0.290874 0.303560 -0.463602 0.287476 -0.410819 -0.227657 0.113465 -0.515968 0.302068 0.297122 0.236498 0.216493 0.265643 0.367707 0.387167 0.00000 8.45326159e-01 -4.00576615e-01 4.65118877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1486 -1.0182 1.1822 2.6553 -74.0338 -80.4733 -82.7652 7.7683 4.2771 -2.7425 5.0569 -1.3825 -3.6744 7.7683 4.2771 -2.7425 -3.5126 -49.6165 -19.3441 8.7575 -57.6059 -2.7426 -6.3495 -16.7855 0.0049 -8.9684 -2047.6412 -1513.4948 -123.6762 185.2771 -42.6110 -46.4349 -37.8910 -87.9258 -30.2458 -540.8599 -396.1631 -282.3854 -12.6140 -11.3341 -11.8572 0 -1069.179157 7.02E-9 1.45E-5 3.7597111,-1.0278551,-2.731856,5.77553,3.1799527,-2.0390016 C01[X(C8H7Cl1O4)] 0.8453262 -0.4005766 0.4651189 @ -0.000007208 -0.000026563 0.000000375 -0.000033877 0.000000229 -0.000040075 -0.000006247 0.000000765 0.000001553 0.000004785 0.000026605 0.000001393 -0.000000432 0.000012492 0.000001232 0.000005189 -0.000002095 0.000008405 0.000009032 0.000003871 -0.000000431 -0.000012714 0.000011896 0.000000180 0.000006795 -0.000013500 -0.000001932 -0.000007379 -0.000017272 0.000001216 0.000017764 0.000044312 0.000005856 -0.000010097 -0.000023847 -0.000006875 0.000040906 -0.000006710 0.000043057 0.000002921 -0.000001966 -0.000000770 0.000006664 0.000006219 0.000001803 -0.000008108 -0.000004264 -0.000003679 -0.000006732 -0.000003517 -0.000005422 -0.000005722 -0.000004335 -0.000005929 0.000006155 -0.000006094 0.000002464 -0.000001695 0.000003774 -0.000002422 195.53619999999995 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000044215 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.53619999999995 0 1 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13036.inp" -scrdir="/scratch/" chk=000044215-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 000044215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000040 0.005155 0.001968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.582281e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.0167692674 152 352 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.275610 0.000000 3.028303 2.894499 0.000000 6.492996 4.958361 6.408134 0.000000 5.500000 6.085330 6.510538 2.323282 0.000000 4.116224 1.396655 2.435710 4.186323 4.898539 0.000000 4.120714 3.701681 4.230840 2.402096 2.440820 2.460467 0.000000 4.624912 2.387585 3.716177 2.776630 3.707145 1.409846 1.415598 0.000000 2.779702 2.496994 1.392001 5.053479 5.141658 1.430557 2.839687 2.450065 0.000000 2.810511 4.253620 3.752320 3.701472 2.884446 2.860704 1.419124 2.458995 2.476726 0.000000 1.837756 3.755166 2.465376 4.813840 4.277277 2.444216 2.411913 2.787847 1.419078 1.395583 0.000000 5.289102 4.923457 5.714002 1.403871 1.255648 3.830445 1.483757 2.537567 4.322974 2.482532 3.756017 0.000000 5.669741 1.480925 2.904534 6.222969 7.263249 2.482504 4.862869 3.641085 3.079656 5.203715 4.446774 6.141836 0.000000 5.716845 2.572271 4.587440 2.433137 4.030340 2.155815 2.182421 1.092106 3.433194 3.450408 3.879940 2.775768 3.859704 0.000000 2.975886 5.345833 4.646780 4.055033 2.563059 3.953533 2.179854 3.446527 3.472270 1.092925 2.183763 2.674441 6.277481 4.350715 0.000000 6.727596 2.052223 3.884248 6.745653 8.033029 3.337656 5.672115 4.344835 4.097295 6.159861 5.474418 6.854140 1.099988 4.326190 7.246502 0.000000 5.727513 2.133719 3.274322 6.180742 7.168301 2.766345 4.868655 3.748905 3.309277 5.200911 4.521392 6.086434 1.106480 3.968431 6.227552 1.806645 0.000000 5.237869 2.140785 2.270969 6.912853 7.689747 2.840484 5.257278 4.189893 2.933274 5.323088 4.322016 6.648026 1.100670 4.615340 6.360241 1.812295 1.808873 0.000000 2.404123 3.877205 0.996194 6.977778 6.765237 3.266710 4.668554 4.414807 1.966440 3.896746 2.505732 6.122651 3.854396 5.373437 4.618909 4.830553 4.132438 3.129708 0.000000 7.244216 5.942284 7.366518 0.994440 2.384403 5.176970 3.255251 3.767184 5.998705 4.433968 5.648013 1.962968 7.201019 3.396219 4.594496 7.698299 7.129284 7.904863 7.898918 0.000000 C8H7ClO4 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 0 195.53619999999995 AuxInfo=1/0/N:13,10,8,7,11,6,9,12,1,3,4,5,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2;;s6s7;s3s6;s7;s1s9s10;s4s5s7;s2;s8;s10;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.8106355 0.5249352 0.3220838 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= 4656 NPrTT= 23729 LenC2= 4212 LenP2D= 14397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.23D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1068.92798748365 -1068.27344377449 0.654543709159 -1068.83429446866 -0.560850694165 -1069.13671372390 -0.302419255244 -1069.15945121108 -0.022737487179 -1069.17521865120 -0.015767440124 -1069.17834439246 -0.003125741259 -1069.17903941612 -0.000695023660 -1069.17915063370 -0.000111217573 -1069.17916249717 -0.000011863472 -1069.17916388692 -0.000001389755 -1069.17916649540 -0.000002608480 -1069.17916667465 -0.000000179243 -1069.17916657507 0.000000099573 -1069.17916673148 -0.000000156409 -1069.17916673561 -0.000000004131 -1069.17916673610 -0.000000000482 -1069.17916673614 -0.000000000047 -1069.17916673614 -0.000000000001 -1069.17916674 19 1.065165510616e+03 -4.233591157767e+03 1.242229711148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 4.22D+02 1.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 1.28D+02 2.53D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 8.69D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 7.17D-04 3.20D-03. 50 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 2.15D-07 7.24D-05. 13 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 1.91D-11 6.92D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 2.36D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.064 -0.816 136.981 -1.332 1.810 48.597 320.107 -8.565 282.499 -8.067 12.152 72.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709.700S 2017-05-11T11:24:07.000+02:00 -100.73467 -18.82420 -18.81475 -18.79845 -18.76897 -10.04343 -10.00553 -9.98902 -9.98859 -9.94833 -9.94353 -9.93716 -9.92836 -9.21343 -7.03893 -7.02593 -7.02498 -1.01978 -1.00856 -0.97099 -0.93891 -0.82952 -0.78739 -0.71858 -0.69818 -0.64389 -0.62070 -0.58351 -0.54395 -0.52440 -0.49435 -0.45589 -0.44939 -0.42449 -0.42123 -0.40945 -0.40369 -0.39986 -0.39210 -0.38091 -0.35605 -0.34838 -0.33819 -0.32798 -0.32084 -0.30417 -0.29529 -0.27898 -0.26425 -0.23950 -0.23243 -0.21057 -0.09509 -0.05795 -0.05096 -0.00415 0.02338 0.03726 0.04670 0.09043 0.10269 0.11472 0.13807 0.14598 0.15164 0.16099 0.17554 0.17749 0.19947 0.21083 0.21521 0.22256 0.24088 0.25023 0.26542 0.26813 0.28487 0.30190 0.30700 0.32517 0.32792 0.33954 0.35831 0.36652 0.37347 0.39356 0.39489 0.40029 0.41292 0.43387 0.44105 0.45216 0.47468 0.49162 0.50410 0.52726 0.53423 0.58329 0.59714 0.61540 0.63343 0.63838 0.65777 0.65985 0.68253 0.71253 0.73560 0.74084 0.75712 0.78682 0.81000 0.82471 0.83141 0.83416 0.87452 0.88421 0.91668 0.93843 0.98054 0.98792 0.99629 1.03848 1.05660 1.07834 1.09875 1.11214 1.15761 1.17832 1.20359 1.29017 1.39248 1.57723 1.70697 1.71761 1.72962 5.84736 5.88395 5.89627 8.80261 22.20925 22.45406 22.51022 22.53958 22.56871 22.62549 22.68328 22.75741 41.45577 41.49272 41.53566 41.54471 217.70678 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 Cl O O O O C C C C C C C C H H H H H H H -0.057063 -0.283698 -0.418219 -0.439670 -0.251442 0.290746 0.303564 -0.463490 0.287568 -0.410789 -0.227622 0.113459 -0.515999 0.302026 0.297082 0.236500 0.216513 0.265661 0.367706 0.387166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O C C C C C C C C -0.057063 -0.283698 -0.050513 -0.052505 -0.251442 0.290746 0.303564 -0.161464 0.287568 -0.113707 -0.227622 0.113459 0.202675 0.00000 8.40800186e-01 -4.66640063e-01 4.08289509e-01 1.62063576e+02 -8.15821776e-01 1.36981103e+02 -1.33229594e+00 1.81039684e+00 4.85968114e+01 -5.5980 -2.8582 0.0015 0.0019 0.0026 7.2406 57.0538 63.3796 96.6738 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 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