Gaussian 09 GINC-KIMIK2072 CBGUSER 000078385 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.14879999999994 0 1 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23396.inp" -scrdir="/scratch/" chk=000078385.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 5 6 6 6 7 8 9 9 11 11 12 8 12 7 10 20 10 6 7 13 14 10 15 16 8 9 11 17 12 18 19 1.6814 1.7123 1.2289 1.3562 0.981 1.2241 1.5244 1.5207 1.0964 1.0965 1.5065 1.0958 1.0957 1.4928 1.3373 1.4249 1.0819 1.3775 1.0823 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 6 7 7 13 5 5 5 10 10 15 2 2 5 1 1 7 8 8 11 3 3 4 9 9 12 1 1 11 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 20 7 13 14 13 14 14 10 15 16 15 16 16 5 8 8 7 9 9 11 17 17 4 6 6 12 18 18 11 19 19 89.8529 111.918 112.1744 109.8333 109.7211 108.3262 108.2868 108.4079 110.9864 110.2166 110.0696 108.3447 108.3818 108.7795 122.057 119.2342 118.7087 117.1507 116.1857 126.6636 109.8656 126.2674 123.8669 123.4337 112.574 123.9896 112.0584 124.5903 123.3513 112.0373 120.3466 127.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 8 8 20 20 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 2 2 5 5 1 1 7 7 8 8 17 17 9 9 18 18 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 8 8 12 12 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 9 11 19 4 6 10 15 16 10 15 16 10 15 16 2 8 2 8 2 8 3 4 3 4 3 4 1 9 1 9 11 17 11 17 12 18 12 18 1 19 1 19 179.9793 -0.0068 0.0052 179.9963 0.2078 179.6341 -179.7384 -59.7063 60.2793 59.734 179.7661 -60.2483 -59.3375 60.6946 -179.3198 -1.1031 178.9995 120.2934 -59.6041 -122.3322 57.7703 -177.9945 1.428 60.8654 -119.712 -57.0122 122.4103 0.1131 -179.9026 -179.9865 -0.0022 0.0063 -179.9783 -179.9782 0.0372 -0.002 -179.9932 179.983 -0.0081 -0.0028 -179.9931 179.9885 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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= 4278 NPrTT= 21596 LenC2= 3857 LenP2D= 13098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.41D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00152 0.00310 0.00859 0.01844 0.01991 0.02166 0.02252 0.02337 0.02430 0.02995 0.03322 0.03753 0.04135 0.04577 0.05352 0.05562 0.09176 0.09417 0.12523 0.12729 0.13031 0.13598 0.15912 0.15994 0.16710 0.21553 0.21635 0.22643 0.22861 0.23564 0.24505 0.25045 0.25648 0.26306 0.30117 0.30987 0.31345 0.32193 0.33481 0.33945 0.34082 0.34158 0.34750 0.35700 0.35762 0.36244 0.39751 0.48298 0.49631 0.51125 0.52334 0.70138 0.90565 RFO step: Lambda=-1.23263786D-08. 1 2 3 0.00159937 0.00000133 0.00000000 0.00000075 0.00000015 0.00000015 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 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.42777 3.36997 2.40040 2.64878 1.88207 2.36628 2.90371 2.89960 2.08893 2.09537 2.85908 2.09450 2.08534 2.77816 2.64280 2.71074 2.06526 2.62945 2.06404 2.05814 1.56735 1.90545 1.95376 1.93546 1.90692 1.92138 1.89469 1.84812 1.95735 1.90698 1.95761 1.89400 1.90630 1.83677 2.12013 2.11629 2.04650 2.07490 1.93502 2.27321 1.98618 2.14617 2.15082 2.12613 1.94007 2.21679 1.96974 2.16165 2.15180 1.96649 2.07817 2.23853 3.13338 0.00148 -0.00224 3.13912 0.02507 -3.09679 -2.76223 -0.66149 1.36824 1.36766 -2.81479 -0.78506 -0.66297 1.43776 -2.81569 0.22270 -2.94332 2.38392 -0.78210 -1.88367 1.23349 -2.86398 0.29862 1.31096 -1.80963 -0.68269 2.47990 -0.00881 3.12092 -3.12603 0.00370 -0.00042 3.13530 -3.13090 0.00483 -0.00129 3.14086 -3.13700 0.00515 0.00244 -3.13889 -3.13970 0.00215 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00004 0.00005 -0.00005 -0.00002 -0.00010 0.00006 0.00002 -0.00011 0.00001 0.00009 0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00002 -0.00006 -0.00007 0.00007 0.00002 0.00007 0.00007 0.00184 0.00189 0.00183 0.00180 0.00185 0.00178 0.00172 0.00177 0.00170 0.00056 0.00054 0.00065 0.00063 0.00065 0.00064 0.00049 0.00048 0.00055 0.00054 0.00051 0.00050 -0.00011 -0.00010 -0.00010 -0.00008 0.00006 -0.00004 0.00004 -0.00005 -0.00001 -0.00002 0.00009 0.00008 -0.00005 0.00001 -0.00004 0.00002 -0.00007 0.00001 0.00000 -0.00005 0.00000 0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 0.00006 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00002 0.00005 0.00000 -0.00013 0.00005 0.00000 0.00007 -0.00005 0.00000 0.00005 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00006 -0.00003 0.00001 -0.00005 0.00004 0.00017 0.00033 -0.00030 -0.00014 -0.00006 0.00003 0.00099 0.00106 0.00103 0.00111 0.00117 0.00115 0.00107 0.00114 0.00112 -0.00120 -0.00109 -0.00121 -0.00110 -0.00125 -0.00114 -0.00076 -0.00067 -0.00077 -0.00068 -0.00076 -0.00067 -0.00003 -0.00022 -0.00014 -0.00033 -0.00029 -0.00017 -0.00011 0.00001 0.00006 0.00012 -0.00005 0.00000 0.00020 0.00002 0.00015 -0.00003 0.00000 -0.00005 0.00004 -0.00005 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00005 0.00000 0.00006 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00011 -0.00005 -0.00015 -0.00004 0.00006 0.00009 -0.00016 0.00002 0.00014 -0.00008 0.00000 0.00003 -0.00007 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00000 -0.00006 0.00010 -0.00005 0.00006 -0.00008 0.00001 0.00011 0.00026 -0.00023 -0.00012 0.00001 0.00009 0.00284 0.00295 0.00286 0.00290 0.00302 0.00293 0.00279 0.00291 0.00282 -0.00064 -0.00055 -0.00056 -0.00048 -0.00059 -0.00050 -0.00028 -0.00019 -0.00022 -0.00014 -0.00025 -0.00017 -0.00014 -0.00032 -0.00023 -0.00041 -0.00023 -0.00021 -0.00006 -0.00005 0.00005 0.00010 0.00004 0.00008 0.00015 0.00003 0.00011 -0.00002 3.42777 3.36992 2.40044 2.64873 1.88206 2.36634 2.90373 2.89959 2.08893 2.09539 2.85902 2.09451 2.08539 2.77816 2.64286 2.71077 2.06527 2.62946 2.06404 2.05814 1.56734 1.90543 1.95382 1.93557 1.90687 1.92123 1.89465 1.84819 1.95744 1.90682 1.95763 1.89414 1.90622 1.83677 2.12015 2.11623 2.04654 2.07494 1.93502 2.27317 1.98619 2.14610 2.15088 2.12615 1.94006 2.21679 1.96968 2.16175 2.15175 1.96655 2.07809 2.23854 3.13350 0.00174 -0.00247 3.13900 0.02508 -3.09669 -2.75939 -0.65854 1.37110 1.37056 -2.81177 -0.78213 -0.66018 1.44067 -2.81287 0.22207 -2.94387 2.38336 -0.78258 -1.88426 1.23299 -2.86425 0.29842 1.31074 -1.80977 -0.68294 2.47974 -0.00895 3.12060 -3.12626 0.00329 -0.00065 3.13509 -3.13096 0.00478 -0.00124 3.14096 -3.13696 0.00523 0.00259 -3.13886 -3.13960 0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.006279 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.141962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 5 5 5 5 6 6 6 7 8 9 9 11 11 12 8 12 7 10 20 10 6 7 13 14 10 15 16 8 9 11 17 12 18 19 1.8139 1.7833 1.2702 1.4017 0.996 1.2522 1.5366 1.5344 1.1054 1.1088 1.513 1.1084 1.1035 1.4701 1.3985 1.4345 1.0929 1.3914 1.0922 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 6 6 6 7 7 13 5 5 5 10 10 15 2 2 5 1 1 7 8 8 11 3 3 4 9 9 12 1 1 11 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 20 7 13 14 13 14 14 10 15 16 15 16 16 5 8 8 7 9 9 11 17 17 4 6 6 12 18 18 11 19 19 89.8025 109.1744 111.9421 110.8938 109.2585 110.0871 108.5579 105.8896 112.1479 109.2618 112.163 108.5183 109.223 105.2392 121.4743 121.2547 117.2558 118.8829 110.8687 130.2455 113.7996 122.9667 123.2328 121.8184 111.1578 127.0127 112.8576 123.8536 123.2888 112.6713 119.0704 128.2583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 12 12 8 8 20 20 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 2 2 5 5 1 1 7 7 8 8 17 17 9 9 18 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 8 8 12 12 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 9 11 19 4 6 10 15 16 10 15 16 10 15 16 2 8 2 8 2 8 3 4 3 4 3 4 1 9 1 9 11 17 11 17 12 18 12 18 1 19 1 179.5297 0.0849 -0.1283 179.8584 1.4365 -177.4328 -158.264 -37.9009 78.3942 78.3611 -161.2758 -44.9807 -37.9854 82.3777 -161.3273 12.76 -168.6397 136.5886 -44.8112 -107.9262 70.674 -164.0939 17.1094 75.1124 -103.6843 -39.1153 142.088 -0.5048 178.8155 -179.1083 0.212 -0.0243 179.6395 -179.3873 0.2765 -0.0741 179.9579 -179.7369 0.2951 0.1401 -179.8451 -179.8917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.891400 0.000000 7.612481 5.054315 0.000000 6.856062 4.965914 2.273189 0.000000 4.117191 2.409635 3.711831 2.767263 0.000000 5.229824 2.773212 2.382780 2.414535 1.524417 0.000000 2.710352 1.228856 4.907507 4.279913 1.520708 2.527112 0.000000 1.681357 2.351643 6.255039 5.251905 2.592643 3.913646 1.492770 0.000000 2.568993 3.600231 6.711664 5.277762 3.033026 4.537010 2.529964 1.337292 0.000000 6.556696 4.268039 1.356249 1.224132 2.497678 1.506504 3.857684 5.088224 5.422450 0.000000 2.568980 4.594943 8.130974 6.680133 4.437141 5.921308 3.714620 2.261322 1.424859 6.846863 0.000000 1.712307 4.396686 8.644848 7.485155 4.953741 6.310315 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74104 1.22735 0.97760 1.00666 1.10159 0.81612 1.79213 1.80102 1.80519 0.21101 0.20889 0.20914 0.62935 0.75438 0.79543 0.24063 0.46241 0.78101 1.13247 0.85921 0.97334 0.85383 1.35052 1.08315 0.96170 0.44239 0.19206 0.34961 1.13229 0.85943 0.95210 0.86808 1.00052 1.21075 1.26728 0.18301 0.41052 0.50622 1.13248 0.85922 0.97406 0.84013 1.31438 1.07212 1.01462 0.44954 0.19571 0.37265 1.17419 0.81417 0.72585 0.62867 0.85739 0.91238 0.94078 0.07110 0.12449 0.23056 1.17417 0.81418 0.72691 0.62996 0.84869 0.91034 0.95486 0.06409 0.11870 0.25028 1.17458 0.81372 0.79242 0.28743 0.93283 0.87334 0.67604 -0.04168 0.07775 0.14801 1.17422 0.81380 0.74596 0.65987 0.89295 0.93122 0.86440 -0.05010 -0.02983 0.31542 1.17431 0.81401 0.75087 0.53671 0.93437 0.94074 0.77993 0.07445 0.05817 0.21038 1.17460 0.81395 0.80783 0.21091 0.85890 0.88361 0.71710 0.09210 0.10265 0.17549 1.17438 0.81415 0.75687 0.46155 0.90403 0.93492 0.78938 0.01378 0.09258 0.23842 1.17434 0.81414 0.76252 0.61643 0.95838 0.87369 0.81722 0.20021 0.03952 0.30054 0.51023 0.23399 0.51023 0.23374 0.50802 0.22142 0.50797 0.22129 0.51509 0.20630 0.51584 0.22768 0.51075 0.21102 0.47772 0.14212 -0.5181 -2.1288 0.0321 2.1912 -57.2131 -85.7700 -76.6264 4.4384 0.1376 -0.1131 15.9901 -12.5668 -3.4232 4.4384 0.1376 -0.1131 84.1115 -34.2458 0.0942 -4.4594 -15.9619 0.5203 32.8542 -3.3253 0.1994 -0.2627 -2782.7728 -609.0037 -92.0294 -23.8952 4.4230 112.9407 0.1544 -0.8628 0.2495 -766.5291 -662.8929 -113.0484 -1.4010 -0.0987 11.3054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.047067 0.000000 7.770874 5.082722 0.000000 7.022093 4.894110 2.320213 0.000000 4.244044 2.450136 3.750072 2.899168 0.000000 5.366617 2.806417 2.405123 2.477491 1.536579 0.000000 2.833313 1.270239 4.945323 4.322084 1.534402 2.545091 0.000000 1.813897 2.390110 6.258302 5.337536 2.565509 3.889794 1.470140 0.000000 2.655820 3.719385 6.797534 5.548617 3.090634 4.592914 2.602647 1.398511 0.000000 6.680731 4.221727 1.401676 1.252181 2.530417 1.512962 3.857300 5.081448 5.535455 0.000000 2.651259 4.742006 8.227445 6.950108 4.507199 5.991876 3.807301 2.373311 1.434463 6.967610 0.000000 1.783309 4.578317 8.782983 7.710473 5.057422 6.425168 3.970874 2.539315 2.354665 7.580574 1.391444 0.000000 4.507972 3.244661 4.087575 3.222527 1.105413 2.189645 2.177477 2.748627 2.865268 2.949964 4.268510 5.021989 0.000000 4.591833 3.079729 3.997876 2.509668 1.108823 2.171288 2.160289 2.908641 3.187719 2.619418 4.568528 5.231444 1.767085 0.000000 5.304481 2.405501 2.780023 3.075634 2.170986 1.108360 2.626544 4.085968 5.030396 2.140726 6.358423 6.588247 3.079232 2.653956 0.000000 5.636089 3.117580 2.521068 3.262946 2.204123 1.103517 2.977700 4.259502 4.979981 2.146207 6.332773 6.720807 2.475229 3.089178 1.757610 0.000000 3.713194 4.197559 6.344995 4.920222 2.860729 4.363802 2.950163 2.193994 1.092886 5.059791 2.229444 3.383610 2.391839 2.813028 4.991583 4.786211 0.000000 3.703969 5.790226 8.934719 7.516809 5.292453 6.805020 4.786767 3.402842 2.235241 7.654520 1.092243 2.190302 4.915866 5.259106 7.263326 7.146617 2.641883 0.000000 2.500754 5.492972 9.855400 8.789874 6.138872 7.485538 5.000830 3.601168 3.408780 8.661450 2.235856 1.089119 6.101671 6.302771 7.603972 7.756591 4.394402 2.665951 0.000000 8.601764 5.971121 0.995951 2.392290 4.480268 3.271507 5.768659 7.032620 7.466876 1.968155 8.901137 9.537412 4.765694 4.544801 3.644127 3.479532 6.919530 9.546218 10.618639 0.000000 2.3092929 0.3201624 0.2876111 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= 141 141 141 141 141 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 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 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= 4278 NPrTT= 21596 LenC2= 3837 LenP2D= 12955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -932.246109124351 -932.187605079556 0.058504044795 -932.509333978873 -0.321728899316 -932.413646297349 0.095687681523 -932.574858913449 -0.161212616099 -932.615304652383 -0.040445738935 -932.616315209898 -0.001010557515 -932.616535389290 -0.000220179392 -932.616603737386 -0.000068348096 -932.616605191644 -0.000001454258 -932.616588608924 0.000016582720 -932.616588391499 0.000000217425 -932.616588715419 -0.000000323920 -932.616588771968 -0.000000056550 -932.616588780819 -0.000000008851 -932.616588782788 -0.000000001969 -932.616588782860 -0.000000000072 -932.616588782857 0.000000000003 -932.616588782853 0.000000000004 -932.616588783 19 9.301725823471e+02 -3.675562881205e+03 1.073337496512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03819421e-01 -8.37550525e-01 1.26251667e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.030548323 0.061915558 -0.000426636 0.008524724 0.056841133 -0.000300525 0.017018545 0.024914883 0.000105119 0.002844234 -0.047271253 -0.000662276 -0.003455517 0.002404467 -0.000995565 -0.000041815 -0.000829233 0.000436483 -0.013302688 -0.043369567 0.000431699 0.091371583 0.025114322 0.000171542 -0.020608127 -0.048997103 0.000168598 -0.022683537 0.020227394 0.000995906 -0.006108796 -0.017975247 0.000106897 -0.029824621 -0.016639201 -0.000022011 -0.000140730 -0.007336605 0.002298628 -0.000123061 -0.007494219 -0.001799197 0.000702042 0.007793690 -0.001293431 0.001044691 0.007850697 0.000834557 0.005039702 -0.003122843 0.000016946 -0.003162022 -0.005865854 0.000013409 -0.004971542 0.000259421 -0.000030822 0.008425258 -0.008420442 -0.000049321 0.091371583 0.021621483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.639250439073 -932.639284307958 -0.000033868884 -932.639284410828 -0.000000102871 -932.639284438982 -0.000000028154 -932.639284636146 -0.000000197163 -932.639284647100 -0.000000010954 -932.639284647298 -0.000000000198 -932.639284647366 -0.000000000068 -932.639284647389 -0.000000000024 -932.639284647 9 9.291260214090e+02 -3.640423823511e+03 1.056408201890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.136092 -18.815681 -18.773149 -18.762992 -10.044669 -10.003992 -9.953679 -9.952655 -9.938885 -9.933422 -9.922738 -9.921396 -7.737196 -5.758881 -5.754069 -5.749251 -1.022096 -0.957928 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22727 0.97868 1.00653 1.10342 0.85301 1.79050 1.79866 1.80538 0.21150 0.20983 0.20960 0.60453 0.71546 0.78960 0.30368 0.50714 0.80968 1.13255 0.85914 0.97711 0.87045 1.33958 1.05218 0.96842 0.45632 0.21511 0.35423 1.13238 0.85936 0.95566 0.88964 0.99000 1.21357 1.23826 0.20557 0.44479 0.48284 1.13254 0.85916 0.97732 0.85275 1.30442 1.04116 1.02892 0.46119 0.25808 0.32750 1.17422 0.81419 0.72383 0.65177 0.85138 0.90283 0.93822 0.07549 0.14530 0.22447 1.17420 0.81421 0.72466 0.64982 0.84134 0.91304 0.94694 0.05593 0.13833 0.22927 1.17462 0.81381 0.79025 0.31104 0.92423 0.86032 0.68116 -0.06400 0.06495 0.15893 1.17443 0.81387 0.74095 0.70596 0.85633 0.88331 0.84438 -0.04338 -0.01130 0.30869 1.17440 0.81406 0.75569 0.54731 0.92578 0.91630 0.76416 0.07042 0.05683 0.22115 1.17472 0.81396 0.81051 0.24540 0.84827 0.81925 0.74371 0.08969 0.11581 0.15286 1.17441 0.81419 0.75779 0.46446 0.89683 0.92658 0.78900 0.00456 0.07610 0.23609 1.17446 0.81414 0.76126 0.64596 0.94317 0.85227 0.79102 0.19285 0.04616 0.29183 0.51034 0.24836 0.50122 0.22169 0.49733 0.20998 0.50611 0.23314 0.51120 0.22577 0.51025 0.23711 0.50660 0.22145 0.47294 0.14931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O C C C C C C C C H H H H H H H H 0.334429 -0.225101 -0.412070 -0.243039 -0.501710 -0.487730 0.284702 -0.273237 -0.246096 0.185820 -0.140011 -0.513140 0.241303 0.277089 0.292688 0.260754 0.263021 0.252641 0.271943 0.377746 0.00000 -5.57393003e-01 -1.05476396e+00 5.05756948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4168 -2.6809 1.2855 3.2935 -57.7034 -83.5514 -80.0525 5.4285 1.5753 -2.6181 16.0657 -9.7823 -6.2834 5.4285 1.5753 -2.6181 61.7091 -43.2094 22.8500 0.8886 -18.4125 6.7016 24.9094 -3.4454 15.0059 -9.1912 -2906.7062 -587.1744 -137.4605 5.6974 -12.3101 92.6029 -0.0569 3.4489 5.0123 -766.4180 -731.0969 -123.8096 -48.6250 6.0868 17.1961 0 -932.6392846 9.881E-9 1.179E-5 11.9444557,-7.2728959,-4.6715598,4.0359244,1.1712285,-1.9464598 C01 [X(C8H8O3S1)] -0.557393 -1.054764 0.5057569 @ -0.000003670 0.000000141 -0.000015483 -0.000008314 -0.000006563 -0.000002824 -0.000008518 0.000000091 -0.000012849 0.000005544 -0.000024765 -0.000017697 0.000013034 0.000003860 -0.000015633 0.000011469 0.000007990 -0.000040044 0.000022033 -0.000001103 0.000007219 0.000003286 0.000019435 0.000005194 -0.000014687 -0.000004269 -0.000004097 -0.000004239 0.000006702 0.000033933 -0.000003524 -0.000008969 0.000004217 0.000013308 -0.000014669 0.000013369 -0.000013906 0.000012376 0.000009663 -0.000004120 -0.000010481 0.000006987 -0.000010362 0.000001257 0.000012908 0.000006464 -0.000002803 0.000007973 0.000007352 0.000003520 0.000002074 -0.000009019 0.000006333 0.000005805 -0.000001702 0.000014075 0.000001900 -0.000000430 -0.000002157 -0.000002617 176.14879999999994 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000078385 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8O3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24733.inp" -scrdir="/scratch/" chk=000078385-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 000078385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000041 0.000015 0.009355 0.003874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261254e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 722.2503409768 144 332 144 48 48 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 0 176.14879999999994 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.047068 0.000000 7.770874 5.082722 0.000000 7.022093 4.894110 2.320213 0.000000 4.244044 2.450135 3.750072 2.899168 0.000000 5.366617 2.806416 2.405124 2.477492 1.536579 0.000000 2.833313 1.270239 4.945323 4.322085 1.534402 2.545090 0.000000 1.813897 2.390110 6.258302 5.337536 2.565508 3.889794 1.470140 0.000000 2.655820 3.719384 6.797534 5.548617 3.090633 4.592913 2.602646 1.398510 0.000000 6.680731 4.221726 1.401676 1.252182 2.530417 1.512962 3.857300 5.081447 5.535454 0.000000 2.651259 4.742006 8.227444 6.950108 4.507199 5.991875 3.807301 2.373311 1.434463 6.967609 0.000000 1.783309 4.578317 8.782983 7.710473 5.057421 6.425167 3.970874 2.539315 2.354665 7.580574 1.391444 0.000000 4.507971 3.244660 4.087575 3.222527 1.105413 2.189645 2.177477 2.748626 2.865268 2.949964 4.268509 5.021989 0.000000 4.591834 3.079729 3.997875 2.509668 1.108823 2.171288 2.160289 2.908642 3.187719 2.619417 4.568528 5.231444 1.767085 0.000000 5.304481 2.405500 2.780023 3.075634 2.170986 1.108360 2.626543 4.085968 5.030396 2.140726 6.358422 6.588247 3.079232 2.653956 0.000000 5.636088 3.117579 2.521068 3.262947 2.204123 1.103517 2.977700 4.259501 4.979981 2.146207 6.332772 6.720807 2.475229 3.089178 1.757609 0.000000 3.713194 4.197559 6.344996 4.920223 2.860729 4.363802 2.950163 2.193995 1.092886 5.059791 2.229443 3.383609 2.391839 2.813028 4.991584 4.786211 0.000000 3.703969 5.790226 8.934719 7.516809 5.292453 6.805019 4.786767 3.402842 2.235241 7.654520 1.092243 2.190302 4.915866 5.259106 7.263326 7.146617 2.641882 0.000000 2.500754 5.492973 9.855401 8.789875 6.138872 7.485538 5.000830 3.601168 3.408780 8.661450 2.235857 1.089120 6.101671 6.302772 7.603972 7.756591 4.394402 2.665952 0.000000 8.601765 5.971120 0.995951 2.392290 4.480269 3.271508 5.768659 7.032621 7.466876 1.968156 8.901137 9.537412 4.765695 4.544801 3.644128 3.479533 6.919531 9.546218 10.618640 0.000000 C8H8O3S 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 0 176.14879999999994 AuxInfo=1/0/N:11,9,5,6,12,7,8,10,2,3,4,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.1,11.1/rA:20SO1OO1CCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s2s5;s1s7;s8;s3s4s6;s9;s1s11;s5;s5;s6;s6;s9;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.3092930 0.3201624 0.2876111 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= 4278 NPrTT= 21596 LenC2= 3837 LenP2D= 12955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -932.281034904926 -932.141136821160 0.139898083766 -932.489705482608 -0.348568661448 -932.392833451611 0.096872030997 -932.609442836802 -0.216609385191 -932.637288423837 -0.027845587036 -932.638772553565 -0.001484129728 -932.639123204723 -0.000350651157 -932.639224196042 -0.000100991320 -932.639226423031 -0.000002226989 -932.639275938876 -0.000049515844 -932.639275262486 0.000000676389 -932.639276063864 -0.000000801378 -932.639276109433 -0.000000045568 -932.639276136275 -0.000000026842 -932.639276138606 -0.000000002331 -932.639276138758 -0.000000000152 -932.639276138759 0.000000000000 -932.639276138764 -0.000000000006 -932.639276139 19 9.291260363117e+02 -3.640423878692e+03 1.056408225265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 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= 7.31D-15 1.59D-09 XBig12= 3.30D+02 1.45D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.10D+02 2.94D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 5.06D-01 7.69D-02. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 4.80D-04 1.94D-03. 45 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 8.11D-08 3.43D-05. 9 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 9.93D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 9.49D-16 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.962 -9.509 113.662 -1.415 -1.182 56.483 275.467 -35.116 289.446 -3.952 -4.032 95.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.200S 2017-06-13T11:20:40.000+02:00 -88.13609 -18.81568 -18.77315 -18.76299 -10.04467 -10.00399 -9.95368 -9.95265 -9.93888 -9.93342 -9.92274 -9.92140 -7.73720 -5.75888 -5.75407 -5.74925 -1.02210 -0.95793 -0.94166 -0.82590 -0.74062 -0.69888 -0.69318 -0.64321 -0.57828 -0.53767 -0.52360 -0.49126 -0.47342 -0.45011 -0.42965 -0.41963 -0.40109 -0.39308 -0.38896 -0.37587 -0.36292 -0.35393 -0.34430 -0.33623 -0.32923 -0.32218 -0.31205 -0.28174 -0.24773 -0.24078 -0.23324 -0.21585 -0.11104 -0.05603 -0.03113 -0.01015 0.02313 0.03198 0.04005 0.08381 0.08877 0.10415 0.12467 0.12772 0.13688 0.15651 0.16942 0.17344 0.18138 0.19736 0.22569 0.23076 0.24121 0.25159 0.25623 0.27148 0.27564 0.28636 0.29402 0.30266 0.32753 0.33120 0.35141 0.35541 0.36153 0.36903 0.37966 0.39359 0.40365 0.41139 0.42843 0.44568 0.45731 0.46721 0.48453 0.49453 0.50518 0.54743 0.56925 0.58213 0.59042 0.60214 0.60557 0.63079 0.65436 0.69221 0.73577 0.74493 0.76459 0.78092 0.81221 0.83113 0.84866 0.86472 0.87333 0.90322 0.90764 0.93367 0.94914 0.97716 1.01156 1.09451 1.10862 1.12857 1.18520 1.19044 1.24511 1.34476 1.40837 1.55951 1.65601 1.67910 5.07206 5.10245 5.21065 7.41297 22.30919 22.39642 22.43953 22.54551 22.57709 22.64792 22.65659 22.70969 41.44538 41.51961 41.53379 191.67144 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 S O O O C C C C C C C C H H H H H H H H 0.334436 -0.225111 -0.412064 -0.243044 -0.501742 -0.487736 0.284741 -0.273259 -0.246098 0.185824 -0.140006 -0.513139 0.241307 0.277096 0.292688 0.260755 0.263027 0.252637 0.271947 0.377742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.334436 -0.225111 -0.034322 -0.243044 0.016660 0.065707 0.284741 -0.273259 0.016928 0.185824 0.112631 -0.241192 0.00000 -5.26836990e-01 1.07428018e+00 -4.97261911e-01 1.60962219e+02 -9.50916747e+00 1.13662378e+02 -1.41544460e+00 -1.18238054e+00 5.64827565e+01 -5.2609 0.0006 0.0009 0.0025 3.4964 9.8497 25.3649 33.8707 59.7069 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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