Gaussian 09 GINC-KIMIK2027 CBGUSER 000264948 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.02109999999988 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9420.inp" -scrdir="/scratch/" chk=000264948.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 8 11 22 4 6 9 7 10 6 8 11 14 8 15 12 16 13 17 18 19 13 20 21 1.9167 1.4313 0.9818 1.419 1.4298 1.4317 1.431 1.4313 1.3772 1.4279 1.5094 1.0916 1.3707 1.0919 1.3721 1.0895 1.3722 1.0894 1.1094 1.1077 1.4266 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 1 1 5 3 3 12 4 4 13 2 2 2 5 5 18 9 9 13 10 10 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 6 9 9 7 10 10 8 11 11 5 14 14 8 15 15 5 7 7 12 16 16 13 17 17 5 18 19 18 19 19 13 20 20 12 21 21 110.8055 119.2624 119.1387 121.5989 119.1008 119.3509 121.5482 118.521 120.0532 121.4249 121.2837 118.3358 120.3791 119.7489 118.5922 121.6589 119.4705 118.4495 122.079 120.3394 118.6957 120.9649 120.2552 118.7411 121.0037 111.3384 102.2908 109.5602 112.3518 112.2977 108.5115 120.4667 120.8758 118.6575 120.449 120.8808 118.6702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 22 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 15 15 3 3 16 16 4 4 17 17 9 9 20 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 5 18 19 7 10 7 10 5 14 5 14 12 16 12 16 8 15 8 15 13 17 13 17 3 14 3 14 1 7 1 7 2 18 19 2 18 19 1 5 1 5 13 20 13 20 12 21 12 21 10 21 10 21 -59.9225 179.8808 64.9038 -0.2443 179.8915 179.7317 -0.1325 -0.2618 179.3167 179.7628 -0.6587 0.1059 -179.809 -179.9187 0.1664 0.2817 -179.6204 -179.8572 0.2408 0.0681 -179.9732 -179.7927 0.1661 0.7079 -178.8621 -179.6398 0.7901 178.9585 -0.6758 -0.6888 179.6769 -100.6031 13.4598 136.1198 79.0388 -166.8982 -44.2382 -179.4593 0.1786 0.4397 -179.9224 -0.0129 -179.9808 179.9 -0.0679 0.0257 179.9792 -179.9322 0.0214 -0.054 179.9914 179.9146 -0.0399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4335 LenP2D= 15301. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.02D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00750 0.01462 0.01708 0.01730 0.01738 0.01927 0.01933 0.01959 0.02054 0.02066 0.02071 0.02094 0.02120 0.02171 0.02268 0.02302 0.06464 0.07377 0.12366 0.14083 0.14566 0.15998 0.16000 0.16000 0.16004 0.16061 0.16953 0.18538 0.21566 0.22001 0.22501 0.22851 0.23433 0.24374 0.24823 0.25026 0.28785 0.31891 0.32666 0.32902 0.34576 0.34666 0.34865 0.34870 0.34878 0.35077 0.36584 0.38652 0.38823 0.39130 0.40157 0.41488 0.42509 0.44456 0.47814 0.48608 0.49799 0.50541 0.51525 RFO step: Lambda=-4.10420504D-07. 1 2 3 0.00169281 0.00000258 0.00000000 0.00000212 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.74403 2.78636 1.87583 2.73594 2.70583 2.70951 2.71089 2.70909 2.64750 2.71285 2.87298 2.07337 2.62657 2.06832 2.63952 2.07182 2.63987 2.07153 2.08126 2.09686 2.70606 2.06971 2.06989 1.89166 2.07424 2.07628 2.13266 2.07380 2.08211 2.12727 2.03903 2.10462 2.13952 2.14008 2.07249 2.07061 2.08909 2.08625 2.10785 2.07805 2.05500 2.15013 2.10524 2.07749 2.10045 2.10174 2.07953 2.10191 1.97633 1.82071 1.92564 1.91470 1.92481 1.89777 2.09995 2.09719 2.08605 2.10104 2.09569 2.08645 -1.20267 2.99961 0.96421 -0.00251 3.14081 3.13966 -0.00021 -0.00034 3.13521 3.14066 -0.00698 0.00038 -3.13989 -3.14062 0.00229 0.00294 -3.13857 -3.14042 0.00125 -0.00038 3.14058 -3.14020 0.00077 0.00264 -3.13291 3.13823 0.00268 3.13727 -0.00221 0.00180 -3.13767 -1.88367 0.14232 2.23218 1.25157 -3.00562 -0.91577 -3.14008 -0.00057 0.00144 3.14094 0.00002 -3.14087 3.14028 -0.00061 0.00080 3.14146 -3.14016 0.00050 -0.00062 -3.14129 3.14027 -0.00039 -0.00007 -0.00020 -0.00005 -0.00009 0.00005 0.00004 -0.00001 0.00005 -0.00007 0.00015 0.00013 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00004 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00007 0.00001 -0.00009 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00006 -0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00004 0.00004 -0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 -0.00045 -0.00027 -0.00029 0.00029 0.00029 0.00020 0.00025 -0.00008 0.00037 0.00016 -0.00005 0.00012 0.00003 -0.00005 0.00003 -0.00006 0.00003 0.00005 0.00003 0.00035 0.00002 0.00002 0.00039 0.00002 0.00006 -0.00008 0.00002 0.00004 -0.00006 0.00033 -0.00022 -0.00011 -0.00012 -0.00023 0.00035 0.00027 -0.00042 0.00015 0.00037 0.00013 -0.00051 -0.00005 -0.00014 0.00019 -0.00003 -0.00015 0.00018 0.00006 -0.00011 0.00023 0.00011 0.00015 -0.00047 -0.00002 0.00018 -0.00016 -0.00001 0.00018 -0.00017 0.00076 0.00066 0.00117 0.00018 0.00014 0.00008 0.00003 -0.00025 -0.00026 -0.00014 -0.00015 -0.00004 0.00004 -0.00015 -0.00007 -0.00001 -0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00008 -0.00007 0.00013 0.00014 -0.00042 -0.00042 0.00014 0.00006 0.00071 0.00063 0.00262 0.00259 0.00217 0.00204 0.00200 0.00158 -0.00020 -0.00012 -0.00019 -0.00011 0.00005 0.00005 -0.00004 -0.00004 0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00055 -0.00022 0.00006 -0.00012 -0.00009 -0.00012 -0.00018 -0.00005 -0.00016 0.00003 0.00022 0.00002 -0.00009 0.00007 -0.00004 0.00001 -0.00007 0.00001 -0.00007 0.00009 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00015 0.00008 -0.00023 0.00006 0.00032 -0.00037 -0.00009 0.00014 -0.00005 -0.00014 0.00001 0.00014 -0.00008 0.00006 0.00003 -0.00010 -0.00005 0.00015 -0.00012 -0.00002 0.00014 -0.00019 0.00043 0.00047 -0.00039 -0.00018 -0.00013 0.00005 0.00015 -0.00020 0.00004 0.00013 -0.00017 -0.00228 -0.00199 -0.00230 -0.00028 -0.00044 0.00012 -0.00004 0.00068 0.00063 0.00027 0.00022 0.00003 -0.00024 0.00044 0.00017 -0.00019 -0.00023 -0.00002 -0.00006 0.00013 0.00011 -0.00004 -0.00006 -0.00059 -0.00053 -0.00007 -0.00001 0.00064 0.00009 0.00011 -0.00044 0.00114 0.00131 0.00080 0.00169 0.00186 0.00135 -0.00025 0.00029 -0.00021 0.00033 -0.00010 -0.00024 0.00018 0.00004 -0.00020 0.00001 -0.00018 0.00003 0.00018 -0.00002 0.00032 0.00012 -0.00063 -0.00068 -0.00020 -0.00041 0.00020 0.00017 0.00002 0.00019 -0.00024 0.00040 0.00038 -0.00003 0.00003 0.00010 -0.00009 0.00004 -0.00012 0.00004 -0.00003 0.00012 0.00031 0.00003 0.00003 0.00036 0.00001 0.00012 -0.00013 0.00017 0.00012 -0.00029 0.00039 0.00010 -0.00048 -0.00021 -0.00009 0.00030 0.00012 -0.00041 0.00029 0.00029 0.00019 -0.00048 -0.00015 -0.00019 0.00034 -0.00015 -0.00017 0.00032 -0.00014 0.00032 0.00070 -0.00027 -0.00003 -0.00060 0.00004 0.00033 -0.00037 0.00002 0.00031 -0.00034 -0.00152 -0.00133 -0.00113 -0.00009 -0.00030 0.00020 -0.00001 0.00043 0.00037 0.00013 0.00007 -0.00001 -0.00020 0.00029 0.00010 -0.00019 -0.00024 0.00002 -0.00003 0.00010 0.00009 -0.00012 -0.00013 -0.00046 -0.00039 -0.00049 -0.00043 0.00078 0.00015 0.00081 0.00019 0.00376 0.00390 0.00297 0.00373 0.00387 0.00293 -0.00045 0.00017 -0.00040 0.00022 -0.00005 -0.00019 0.00014 0.00000 -0.00016 0.00000 -0.00015 0.00001 0.00014 -0.00002 0.00028 0.00012 3.74340 2.78568 1.87563 2.73553 2.70603 2.70968 2.71091 2.70928 2.64726 2.71324 2.87336 2.07334 2.62660 2.06843 2.63943 2.07186 2.63975 2.07157 2.08124 2.09698 2.70637 2.06974 2.06992 1.89203 2.07425 2.07640 2.13253 2.07397 2.08224 2.12698 2.03942 2.10471 2.13904 2.13987 2.07240 2.07090 2.08921 2.08584 2.10813 2.07834 2.05519 2.14965 2.10509 2.07730 2.10079 2.10160 2.07936 2.10223 1.97619 1.82103 1.92634 1.91442 1.92478 1.89716 2.09998 2.09752 2.08569 2.10107 2.09600 2.08612 -1.20420 2.99828 0.96308 -0.00260 3.14051 3.13986 -0.00021 0.00009 3.13558 3.14079 -0.00691 0.00037 -3.14010 -3.14033 0.00239 0.00275 -3.13882 -3.14040 0.00122 -0.00029 3.14067 -3.14032 0.00064 0.00218 -3.13330 3.13774 0.00225 3.13804 -0.00206 0.00261 -3.13749 -1.87991 0.14623 2.23515 1.25529 -3.00175 -0.91283 -3.14052 -0.00041 0.00104 3.14116 -0.00003 -3.14106 3.14042 -0.00061 0.00064 3.14146 -3.14031 0.00051 -0.00049 -3.14131 3.14055 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000039 0.007936 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.058510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 8 11 22 4 6 9 7 10 6 8 11 14 8 15 12 16 13 17 18 19 13 20 21 1.9813 1.4745 0.9926 1.4478 1.4319 1.4338 1.4345 1.4336 1.401 1.4356 1.5203 1.0972 1.3899 1.0945 1.3968 1.0964 1.397 1.0962 1.1014 1.1096 1.432 1.0952 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 1 1 5 3 3 12 4 4 13 2 2 2 5 5 18 9 9 13 10 10 12 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 6 9 9 7 10 10 8 11 11 5 14 14 8 15 15 5 7 7 12 16 16 13 17 17 5 18 19 18 19 19 13 20 20 12 21 21 108.3844 118.8453 118.9621 122.1926 118.8201 119.2962 121.8836 116.8278 120.5857 122.5856 122.6173 118.7447 118.6371 119.6959 119.5335 120.7706 119.0638 117.7429 123.1933 120.6214 119.0314 120.3472 120.4211 119.1486 120.4303 113.2352 104.3189 110.331 109.7041 110.2835 108.734 120.3182 120.1599 119.5219 120.3809 120.074 119.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 15 15 3 3 16 16 4 4 17 17 9 9 20 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 5 18 19 7 10 7 10 5 14 5 14 12 16 12 16 8 15 8 15 13 17 13 17 3 14 3 14 1 7 1 7 2 18 19 2 18 19 1 5 1 5 13 20 13 20 12 21 12 21 10 21 10 -68.908 171.865 55.245 -0.1435 179.9553 179.8894 -0.0118 -0.0193 179.6342 179.9467 -0.3998 0.0219 -179.9027 -179.9441 0.1314 0.1685 -179.8269 -179.933 0.0715 -0.022 179.9422 -179.92 0.0443 0.1511 -179.5027 179.8074 0.1536 179.7521 -0.1267 0.1032 -179.7755 -107.9265 8.1546 127.8945 71.7095 -172.2094 -52.4695 -179.9131 -0.0328 0.0823 179.9626 0.0014 -179.9584 179.925 -0.0348 0.0459 179.9924 -179.9179 0.0286 -0.0358 -179.9826 179.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 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0.02137 0.04582 0.03364 -0.00047 0.01737 -0.03755 -0.00879 0.04440 -0.01524 -0.03466 0.04199 -0.04290 0.01751 0.00238 0.01109 -0.00424 0.03034 0.01061 -0.01223 -0.00097 -0.04118 0.02612 -0.05247 0.04302 -0.01908 -0.00767 -0.04896 0.00879 -0.02851 0.04382 -0.01244 0.00528 -0.03419 0.01247 0.01828 -0.03530 0.05712 0.00042 -0.04298 -0.01707 -0.06216 0.05893 0.01995 0.06558 -0.07005 -0.01162 -0.02768 0.01377 0.04237 -0.00082 -0.06469 -0.03035 -0.36734 -0.18017 -0.02420 -0.03440 0.00138 0.05982 -0.23724 0.06985 0.28784 -0.24286 -0.20330 0.23450 0.32651 0.59272 0.79638 0.12280 -0.59544 -0.11464 -0.05937 0.01254 0.14447 0.03895 -0.04033 -0.21568 -0.03425 -0.00838 0.02117 0.03017 -0.49542 0.01532 0.00583 -0.00171 0.00072 0.00049 0.00157 -0.00171 0.00200 0.00146 -0.00825 -0.00261 0.00496 -0.01800 0.00106 -0.00029 0.00079 -0.00042 0.00029 0.00015 0.00034 0.00046 0.00035 0.00022 0.00025 0.00002 0.00341 -0.00916 -0.00073 0.00806 0.00661 -0.01645 0.00214 -0.04072 -0.02435 -0.01240 -0.03535 0.00592 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0.01596 -0.02775 0.01971 0.00312 -0.02464 0.00008 0.01089 -0.05363 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S 1.21299 0.79193 1.08586 1.23353 1.35431 0.28563 0.41155 0.55197 0.01627 0.02187 0.01858 1.13231 0.85952 0.94585 0.89065 1.27607 1.12438 1.05614 0.48706 0.35913 0.28823 1.17432 0.81381 0.75673 0.42111 0.92952 0.91802 0.77744 -0.05763 -0.30751 0.19279 1.17433 0.81381 0.75767 0.42868 0.92258 0.91915 0.78044 -0.05774 -0.30780 0.19217 1.17434 0.81390 0.75746 0.35046 0.93294 0.89147 0.78743 -0.10303 -0.37853 0.19309 1.17435 0.81388 0.75220 0.57664 0.92157 0.94148 0.76556 0.18366 0.23936 0.24413 1.17433 0.81392 0.75264 0.52962 0.91123 0.94672 0.78031 0.04663 0.19350 0.21948 1.17444 0.81383 0.73893 0.72963 0.83416 0.88981 0.84057 0.04601 0.03857 0.29054 1.17435 0.81399 0.75454 0.53126 0.92422 0.94042 0.76481 0.07138 0.19673 0.24238 1.17435 0.81400 0.75420 0.52938 0.91945 0.94328 0.76776 0.06554 0.19788 0.24272 1.17434 0.81415 0.73810 0.69543 0.86849 0.96695 0.78221 0.14039 0.26831 0.07845 1.17438 0.81412 0.75500 0.52251 0.94660 0.91616 0.75944 0.10285 0.01606 0.23284 1.17438 0.81412 0.75529 0.52274 0.94783 0.91489 0.75873 0.11837 -0.00338 0.23553 0.51638 0.23001 0.51374 0.23051 0.51871 0.23452 0.51864 0.23525 0.51444 0.25975 0.51335 0.26538 0.51843 0.24629 0.51837 0.24586 0.48918 0.16027 2.6063 -0.6507 -0.6010 2.7527 -83.1171 -80.6357 -88.4132 4.3037 2.7927 -5.2635 0.9382 3.4196 -4.3579 4.3037 2.7927 -5.2635 152.7706 34.1070 8.3752 58.5046 -12.1090 -0.1011 22.2163 11.6439 -4.6915 8.7129 -3014.2236 -947.9366 -157.9185 6.9031 6.3064 -103.3198 -3.2324 -31.6335 29.4745 -712.8048 -558.0649 -207.3588 -37.1981 17.2549 -43.5905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434438 0.000000 4.802856 4.741334 0.000000 4.258590 5.168525 1.447798 0.000000 2.957976 2.500831 2.485080 2.886864 0.000000 4.251468 3.495679 1.431862 2.479236 1.400996 0.000000 2.901905 4.524592 2.481218 1.434542 2.485461 2.830135 0.000000 1.981255 3.246023 2.821696 2.442403 1.435577 2.416413 1.389921 0.000000 6.236342 5.899711 1.433813 2.482407 3.799530 2.508708 3.786341 4.255334 0.000000 5.401840 6.564553 2.486470 1.433589 4.320207 3.786595 2.507110 3.765006 2.843589 0.000000 3.248248 1.474477 3.873701 4.407164 1.520317 2.538052 3.881457 2.592892 5.045475 5.840433 0.000000 7.030980 7.119583 2.459067 2.847083 4.944139 3.779322 4.281321 5.097384 1.396773 2.454691 6.301733 0.000000 6.673715 7.406547 2.849975 2.456579 5.154533 4.281457 3.777815 4.898839 2.453759 1.396959 6.638120 1.431988 0.000000 5.111892 3.649149 2.182898 3.469634 2.154059 1.097178 3.927294 3.415367 2.734981 4.665250 2.722463 4.125156 4.920037 0.000000 2.985026 5.279419 3.474381 2.191755 3.474442 3.924591 1.094510 2.164814 4.669598 2.744102 4.757324 4.927823 4.134146 5.021745 0.000000 6.852201 5.993628 2.187134 3.473427 4.138070 2.740430 4.664590 4.892989 1.096362 3.939950 5.141661 2.168040 3.451131 2.508122 5.623785 0.000000 5.453616 7.112692 3.476959 2.188089 4.960241 4.663950 2.737686 4.119388 3.939794 1.096206 6.461704 3.452232 2.168961 5.619974 2.517920 5.036154 0.000000 4.339984 2.047027 4.044871 4.886971 2.157185 2.614847 4.640150 3.482040 4.980171 6.289201 1.101357 6.330263 6.891732 2.335866 5.608053 4.840597 7.039079 0.000000 3.012126 2.131246 4.546347 4.906876 2.170763 3.306508 4.193513 2.860921 5.766961 6.318475 1.109608 6.971835 7.208110 3.560987 4.937183 5.916628 6.841031 1.797002 0.000000 8.113645 8.022421 3.453172 3.942239 5.919456 4.670143 5.376545 6.167755 2.165115 3.439532 7.208138 1.095241 2.189931 4.833172 6.005386 2.500963 4.348310 7.125142 7.904768 0.000000 7.565848 8.465871 3.945233 3.450882 6.226261 5.376786 4.667913 5.878728 3.439069 2.164446 7.719553 2.190262 1.095339 5.997571 4.842397 4.347638 2.501072 7.986767 8.268040 2.511795 0.000000 2.736106 0.992646 5.043627 5.195239 2.755202 3.952046 4.315943 3.040440 6.315762 6.550345 2.020559 7.434146 7.535364 4.329739 4.898079 6.560226 6.954994 2.873966 2.361084 8.400669 8.557391 0.000000 1.2066092 0.3367458 0.2688662 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= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4326 LenP2D= 15208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.26D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.303623649946 -512.346424870238 -0.042801220292 -512.483374582668 -0.136949712430 -512.493755760572 -0.010381177904 -512.500447215031 -0.006691454459 -512.501491722834 -0.001044507803 -512.501535664001 -0.000043941167 -512.501538849077 -0.000003185076 -512.501539143852 -0.000000294775 -512.501539157184 -0.000000013332 -512.501539171017 -0.000000013833 -512.501539171270 -0.000000000253 -512.501539171343 -0.000000000073 -512.501539171332 0.000000000011 -512.501539171 14 5.016143748468e+02 -2.572620249564e+03 8.659027635218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.02538291e+00 -2.56016432e-01 -2.36446741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017167151 -0.012304148 0.000938468 -0.013967007 0.011472982 0.023511231 -0.000144909 0.017640274 -0.001607854 0.000320881 -0.014926749 0.002065597 -0.014722627 0.001378400 -0.008649443 0.016461549 0.003160556 0.000478548 0.015289372 -0.007664859 0.002589012 0.001497078 0.008704027 -0.001638170 -0.014906675 0.006636086 -0.002047540 -0.014091782 -0.009660506 0.000334256 -0.000277993 0.007092325 -0.013225853 0.016699425 -0.003845045 0.001767562 0.015675542 0.006504212 0.000189446 -0.001904194 0.002815537 -0.001206501 -0.001045921 -0.002039291 0.000250074 0.000038446 0.004582785 -0.000699706 0.000585272 -0.004558716 0.000729799 0.004788788 -0.006267891 -0.002849520 0.003164290 -0.001747333 -0.003966342 0.002879138 0.002889058 -0.000209779 0.003158257 -0.002598057 0.000616427 -0.002329781 -0.007263646 0.002630287 0.023511231 0.008215012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.508111773056 -512.508164529280 -0.000052756223 -512.508161576754 0.000002952526 -512.508165726998 -0.000004150244 -512.508165740171 -0.000000013174 -512.508165798413 -0.000000058242 -512.508165799703 -0.000000001289 -512.508165799721 -0.000000000018 -512.508165799732 -0.000000000012 -512.508165799731 0.000000000001 -512.508165800 10 5.010609930247e+02 -2.555494721924e+03 8.576615508138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758103 -9.973453 -9.954008 -9.936227 -9.935300 -9.932240 -9.928951 -9.924831 -9.920859 -9.920427 -9.920202 -9.919830 -0.924222 -0.818274 -0.782129 -0.746704 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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 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S 1.21435 0.78579 1.07976 1.22670 1.35440 0.30290 0.42739 0.56082 0.01580 0.02072 0.01993 1.13239 0.85945 0.94952 0.90959 1.23004 1.10438 1.09137 0.45803 0.34166 0.35205 1.17435 0.81384 0.75615 0.43466 0.92569 0.90787 0.77595 -0.06799 -0.30595 0.19207 1.17436 0.81384 0.75693 0.44690 0.91881 0.90897 0.77746 -0.06625 -0.30796 0.19302 1.17439 0.81393 0.75795 0.37124 0.92421 0.88277 0.78193 -0.10835 -0.35230 0.19195 1.17438 0.81391 0.75165 0.58784 0.91436 0.93412 0.76436 0.18242 0.23624 0.25204 1.17435 0.81395 0.75300 0.54286 0.90248 0.94436 0.77864 0.04901 0.18969 0.22567 1.17453 0.81383 0.74185 0.73509 0.80935 0.87485 0.83352 0.07268 0.02747 0.27837 1.17438 0.81402 0.75357 0.55059 0.91593 0.93470 0.76141 0.06961 0.19240 0.24608 1.17438 0.81402 0.75327 0.54931 0.91195 0.93683 0.76429 0.06397 0.19489 0.24597 1.17437 0.81415 0.73663 0.69835 0.84928 0.96510 0.78588 0.13924 0.26163 0.09359 1.17441 0.81415 0.75507 0.53282 0.93786 0.91060 0.75527 0.10341 0.01832 0.23609 1.17442 0.81415 0.75547 0.53278 0.93970 0.90868 0.75422 0.11706 0.00080 0.23822 0.51409 0.23919 0.51170 0.23163 0.51539 0.24088 0.51532 0.24099 0.51709 0.25462 0.51138 0.26384 0.51554 0.25206 0.51548 0.25184 0.48448 0.16684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O C C C C C C C C C C C H H H H H H H H H -0.008575 -0.428470 0.393366 0.383921 0.562286 -0.611320 -0.374011 -0.361551 -0.412698 -0.408872 -0.518223 -0.238009 -0.235491 0.246725 0.256671 0.243725 0.243692 0.228289 0.224783 0.232403 0.232680 0.348679 0.00000 1.08400429e+00 -2.04512498e-01 -3.95799020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7553 -0.5198 -1.0060 2.9789 -82.4634 -80.1465 -89.6868 4.1156 3.9860 -5.7744 1.6355 3.9524 -5.5879 4.1156 3.9860 -5.7744 152.0281 37.1475 2.5673 59.1976 -12.6805 -5.0192 25.4258 11.2697 -5.6158 9.4416 -3081.8091 -954.8879 -161.2427 10.4166 28.3868 -114.4012 4.8658 -7.1579 36.7213 -731.4059 -588.0679 -210.4276 -41.6725 22.0109 -42.6971 0 -512.5081658 3.983E-9 8.872E-5 1.2159599,2.9385422,-4.154502,3.0598178,2.9634704,-4.2930977 C01 [X(C11H9Br1O1)] 1.0840043 -0.2045125 -0.395799 @ 0.000068198 0.000020024 -0.000019599 0.000146725 -0.000022746 -0.000108995 0.000031734 -0.000158429 0.000042066 -0.000068116 0.000156785 -0.000030253 0.000294878 0.000166361 0.000007984 -0.000115696 0.000018220 -0.000001694 0.000023492 0.000036957 -0.000012021 -0.000184375 -0.000198012 0.000022016 0.000057968 0.000034483 0.000007571 0.000080655 -0.000039156 -0.000003798 -0.000307157 0.000024098 0.000256207 -0.000051313 0.000101016 -0.000021161 -0.000045760 -0.000107724 0.000015732 0.000008004 0.000000529 -0.000008285 0.000037182 -0.000031265 -0.000001777 -0.000031333 0.000014332 -0.000004628 -0.000024263 -0.000018674 -0.000008116 0.000003490 -0.000041567 -0.000040029 0.000009767 -0.000001814 -0.000057800 0.000033199 -0.000025828 -0.000002576 0.000030622 0.000028593 -0.000009313 0.000002099 0.000043815 -0.000021534 228.02109999999988 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264948 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.02109999999988 0 1 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9870.inp" -scrdir="/scratch/" chk=000264948-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 000264948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000362 0.000102 0.009687 0.003471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.2640282599 149 343 149 45 45 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434439 0.000000 4.802857 4.741335 0.000000 4.258589 5.168525 1.447798 0.000000 2.957976 2.500831 2.485080 2.886863 0.000000 4.251469 3.495679 1.431862 2.479236 1.400996 0.000000 2.901904 4.524592 2.481219 1.434542 2.485461 2.830135 0.000000 1.981255 3.246024 2.821696 2.442403 1.435576 2.416413 1.389921 0.000000 6.236341 5.899711 1.433812 2.482406 3.799529 2.508707 3.786341 4.255333 0.000000 5.401839 6.564553 2.486469 1.433589 4.320206 3.786595 2.507111 3.765006 2.843589 0.000000 3.248249 1.474478 3.873701 4.407164 1.520318 2.538052 3.881457 2.592892 5.045475 5.840432 0.000000 7.030980 7.119582 2.459066 2.847083 4.944139 3.779321 4.281321 5.097384 1.396773 2.454690 6.301732 0.000000 6.673715 7.406547 2.849975 2.456579 5.154533 4.281457 3.777816 4.898840 2.453759 1.396960 6.638120 1.431987 0.000000 5.111892 3.649149 2.182898 3.469634 2.154059 1.097177 3.927294 3.415367 2.734981 4.665250 2.722462 4.125156 4.920037 0.000000 2.985027 5.279419 3.474381 2.191754 3.474442 3.924591 1.094510 2.164813 4.669597 2.744101 4.757324 4.927822 4.134145 5.021744 0.000000 6.852201 5.993629 2.187134 3.473427 4.138070 2.740429 4.664590 4.892990 1.096362 3.939950 5.141661 2.168040 3.451131 2.508122 5.623784 0.000000 5.453616 7.112692 3.476958 2.188089 4.960241 4.663950 2.737686 4.119388 3.939793 1.096205 6.461704 3.452231 2.168961 5.619973 2.517919 5.036154 0.000000 4.339984 2.047028 4.044872 4.886971 2.157186 2.614847 4.640150 3.482041 4.980172 6.289201 1.101357 6.330264 6.891732 2.335867 5.608054 4.840597 7.039079 0.000000 3.012126 2.131246 4.546348 4.906876 2.170763 3.306508 4.193513 2.860922 5.766961 6.318475 1.109608 6.971835 7.208110 3.560987 4.937183 5.916628 6.841031 1.797002 0.000000 8.113645 8.022422 3.453172 3.942240 5.919456 4.670143 5.376545 6.167756 2.165115 3.439532 7.208138 1.095242 2.189930 4.833173 6.005386 2.500963 4.348309 7.125143 7.904768 0.000000 7.565847 8.465871 3.945233 3.450882 6.226261 5.376785 4.667913 5.878728 3.439068 2.164446 7.719553 2.190261 1.095338 5.997570 4.842396 4.347638 2.501071 7.986767 8.268039 2.511796 0.000000 2.736106 0.992646 5.043627 5.195239 2.755203 3.952047 4.315942 3.040440 6.315762 6.550345 2.020560 7.434146 7.535365 4.329739 4.898079 6.560227 6.954995 2.873966 2.361084 8.400670 8.557390 0.000000 C11H9BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.02109999999988 AuxInfo=1/0/N:12,13,9,10,6,7,11,3,4,5,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3/rA:22BrOC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;;s3s5;s4;s1s5s7;s3;s4;s2s5;s9;s10s12;s6;s7;s9;s10;s11;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2066091 0.3367459 0.2688662 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= 4560 NPrTT= 23076 LenC2= 4326 LenP2D= 15208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 4.26D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -512.324591815057 -512.346524772773 -0.021932957716 -512.480391091575 -0.133866318802 -512.499700435324 -0.019309343750 -512.506257401226 -0.006556965902 -512.508067954556 -0.001810553330 -512.508155335925 -0.000087381369 -512.508160693174 -0.000005357249 -512.508161512094 -0.000000818919 -512.508161559719 -0.000000047625 -512.508161589049 -0.000000029330 -512.508161589953 -0.000000000904 -512.508161590017 -0.000000000064 -512.508161590030 -0.000000000013 -512.508161590 14 5.010608595722e+02 -2.555494288952e+03 8.576612395304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140057. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.78D-15 1.45D-09 XBig12= 5.99D+02 1.53D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.78D-15 1.45D-09 XBig12= 1.01D+02 2.27D+00. 66 vectors produced by pass 2 Test12= 6.78D-15 1.45D-09 XBig12= 7.86D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 6.78D-15 1.45D-09 XBig12= 2.85D-04 1.65D-03. 51 vectors produced by pass 4 Test12= 6.78D-15 1.45D-09 XBig12= 4.80D-08 2.86D-05. 8 vectors produced by pass 5 Test12= 6.78D-15 1.45D-09 XBig12= 4.97D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.78D-15 1.45D-09 XBig12= 1.24D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.017 -1.759 140.347 2.049 -6.234 59.634 451.392 -1.405 294.328 5.262 -17.428 91.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926S Mon Mar 5 19:26:30 2018 -18.75809 -9.97346 -9.95401 -9.93624 -9.93530 -9.93224 -9.92896 -9.92484 -9.92086 -9.92043 -9.92021 -9.91983 -0.92422 -0.81828 -0.78213 -0.74671 -0.71981 -0.69417 -0.66545 -0.62514 -0.57502 -0.55723 -0.55331 -0.47836 -0.46965 -0.45899 -0.43819 -0.41647 -0.41423 -0.39365 -0.38840 -0.37450 -0.36597 -0.36547 -0.34598 -0.32438 -0.31787 -0.30834 -0.28594 -0.27950 -0.26694 -0.26396 -0.23121 -0.21965 -0.20863 -0.08654 -0.06049 -0.05969 -0.02655 0.01731 0.03656 0.04062 0.04888 0.08379 0.09408 0.10507 0.11160 0.11842 0.12012 0.12384 0.13188 0.13636 0.16131 0.17679 0.18968 0.19712 0.20704 0.21906 0.23111 0.23428 0.25797 0.26198 0.26939 0.28218 0.29950 0.30979 0.31209 0.32131 0.32546 0.33211 0.34811 0.34995 0.35409 0.36177 0.36711 0.37052 0.37567 0.39492 0.40403 0.40877 0.41337 0.42321 0.42847 0.43215 0.43768 0.44736 0.46128 0.47324 0.51287 0.51595 0.52973 0.54332 0.56072 0.58258 0.61269 0.62884 0.63190 0.67022 0.68542 0.70576 0.74427 0.77962 0.79883 0.81526 0.83017 0.87586 0.90140 0.92019 0.93960 0.95986 0.96968 0.98619 1.01224 1.02748 1.05328 1.07720 1.12209 1.12768 1.16814 1.20993 1.24933 1.27519 1.31764 1.37528 1.44552 1.61826 8.00997 22.24453 22.44295 22.53168 22.55758 22.58446 22.60344 22.66413 22.68235 22.71657 22.75225 22.78365 41.48267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O C C C C C C C C C C C H H H H H H H H H -0.008603 -0.428476 0.393281 0.383807 0.562199 -0.611208 -0.373926 -0.361559 -0.412625 -0.408847 -0.518172 -0.238024 -0.235425 0.246707 0.256649 0.243713 0.243675 0.228287 0.224777 0.232426 0.232656 0.348687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O C C C C C C C C C C C -0.008603 -0.079789 0.393281 0.383807 0.562199 -0.364501 -0.117277 -0.361559 -0.168912 -0.165172 -0.065108 -0.005598 -0.002768 0.00000 1.02257628e+00 -3.95721675e-01 -4.14333596e-01 2.32016680e+02 -1.75877021e+00 1.40346623e+02 2.04943088e+00 -6.23414519e+00 5.96342461e+01 -12.0692 -4.1794 -0.0006 -0.0005 -0.0003 5.4373 73.1714 78.9745 104.6644 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 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