Gaussian 09 GINC-KIMIK2074 CBGUSER 000272046 EM64L-G09RevD.01 15-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 176.09249999999992 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,10.2/rA:23OONNN2NNN2C3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22028.inp" -scrdir="/scratch/" chk=000272046.chk nprocshared=4 mem=3GB #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 000272046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 1 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 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 13 13 3 21 13 23 10 12 9 13 14 11 12 10 17 18 11 19 20 12 22 10 11 15 16 1.4106 1.0303 1.4452 0.9776 1.4194 1.4855 1.44 1.4729 1.0282 1.3482 1.4002 1.3836 1.0147 1.0138 1.3896 1.0136 1.0198 1.2938 1.0172 1.402 1.4531 1.1115 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 1 1 10 9 9 13 11 10 10 17 11 11 19 12 4 4 10 3 3 6 5 5 7 3 3 5 2 2 2 4 4 15 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 23 10 12 12 13 14 14 12 17 18 18 19 20 20 22 10 11 11 6 9 9 7 9 9 5 8 8 4 15 16 15 16 16 104.2704 111.0433 111.0431 116.0219 120.1302 114.5917 110.1607 111.8387 121.2226 117.5865 118.9294 116.0122 117.7406 118.8167 115.4578 118.9079 117.6034 124.3176 118.024 118.4316 118.006 123.5365 116.7075 122.9146 120.3642 116.2343 114.9158 128.7164 111.4087 103.3022 109.694 109.5152 111.1486 111.5291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 23 23 23 1 1 12 12 1 1 10 10 13 13 14 14 9 9 9 14 14 14 12 12 11 11 17 17 18 18 19 19 20 20 22 22 4 4 11 11 4 4 10 10 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 3 3 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 12 12 10 10 10 10 11 11 11 11 12 12 10 10 10 10 11 11 11 11 10 12 4 15 16 6 9 6 9 5 8 5 8 10 11 10 11 2 15 16 2 15 16 7 9 3 8 3 9 3 9 5 9 5 9 3 5 3 6 3 6 5 7 5 7 -172.357 45.7987 95.3755 -147.1467 -28.1247 19.4033 -162.3786 159.4695 -22.3124 157.1458 -26.6847 18.957 -164.8735 -101.7245 81.0324 131.1306 -46.1125 -65.9094 -179.56 56.7595 60.3718 -53.2789 -176.9594 173.6481 -5.0083 -5.1347 179.3188 156.9179 -21.1946 8.2525 -169.86 7.9182 -173.3891 155.4439 -25.8634 -172.4318 3.1635 -165.5738 12.5462 11.8469 -170.0331 179.0276 0.4187 1.7952 -176.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4561 LenP2D= 15870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.80D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00839 0.00955 0.01055 0.01461 0.01581 0.01692 0.01725 0.01840 0.01879 0.01904 0.01981 0.02399 0.02554 0.02635 0.03002 0.03813 0.05763 0.06319 0.07724 0.12226 0.14337 0.14522 0.15195 0.15904 0.16030 0.16058 0.16750 0.17262 0.19504 0.22219 0.23092 0.24780 0.24936 0.25108 0.25462 0.26337 0.27393 0.29739 0.32694 0.33054 0.33775 0.35120 0.36811 0.39174 0.39965 0.42386 0.43261 0.44468 0.44693 0.45198 0.45246 0.45571 0.45656 0.47249 0.47785 0.49072 0.51776 0.53884 0.57086 0.64832 1.22212 15.15697 RFO step: Lambda=-6.09138161D-07. 1 2 3 0.00134962 0.00000544 0.00000000 0.00000527 0.00000062 0.00000062 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 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 2.61067 4.02912 2.85232 1.87304 2.62677 2.63914 2.72311 2.72631 1.93944 2.60011 2.55146 2.57624 1.91879 1.93895 2.61082 1.92244 1.93705 2.58038 1.91653 2.68324 2.70515 2.08185 2.08833 1.43592 1.90685 2.09865 2.10748 2.07669 2.10628 2.01160 1.99977 2.06114 2.09179 2.00622 2.18253 2.05400 2.08840 2.11941 2.09887 2.06905 2.16484 2.04712 1.99256 2.09243 2.19817 2.03520 2.13273 2.11508 2.15582 1.97717 2.15019 2.00191 1.81329 1.89585 1.90541 1.91449 1.93074 -3.11457 -0.00204 1.69643 -2.50828 -0.45244 0.00920 -3.13904 -3.10385 0.03110 -3.14044 0.00502 -0.02754 3.11792 -1.85857 1.35586 1.90169 -1.16707 -1.23610 3.02097 0.90274 1.29072 -0.73539 -2.85363 3.13466 0.01292 0.00530 -3.14053 3.08058 -0.05389 0.01320 -3.12127 -0.01886 3.10310 2.90529 -0.25593 -3.13795 0.00749 -3.08767 0.04643 -0.01399 3.12011 3.06113 -0.05972 -0.00847 -3.12932 0.00032 -0.00016 0.00004 0.00003 0.00009 0.00025 -0.00005 -0.00008 0.00004 -0.00007 -0.00008 -0.00001 0.00000 0.00005 0.00000 0.00002 0.00003 -0.00004 0.00000 -0.00002 -0.00013 0.00000 0.00001 0.00059 -0.00002 -0.00045 0.00061 -0.00015 -0.00002 0.00001 -0.00001 0.00012 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00009 0.00000 -0.00006 0.00010 -0.00004 0.00006 -0.00002 -0.00005 -0.00005 0.00031 -0.00026 -0.00009 0.00005 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00006 -0.00007 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 0.00046 0.00012 -0.00004 0.00001 0.00002 -0.00003 -0.00010 -0.00006 0.00004 0.00008 0.00004 0.00002 -0.00003 -0.00003 0.00000 0.00007 0.00003 0.00000 -0.00010 0.00004 0.00000 -0.00001 0.00005 0.00008 0.00001 0.00004 -0.00005 -0.00012 0.00007 0.00009 -0.00014 0.00001 0.00008 -0.00013 0.00004 -0.00018 -0.00002 0.00002 0.00006 -0.00009 0.00004 -0.00002 0.00000 0.00002 0.00011 0.00004 -0.00014 0.00011 0.00002 -0.00013 -0.00019 0.00007 0.00007 0.00011 -0.00009 0.00004 -0.00037 -0.00022 0.00247 0.00255 0.00266 -0.00014 -0.00005 -0.00029 -0.00020 0.00025 0.00020 0.00040 0.00035 0.00069 0.00051 0.00058 0.00040 -0.00030 -0.00035 -0.00042 -0.00020 -0.00025 -0.00032 0.00034 -0.00005 -0.00027 -0.00021 -0.00048 -0.00057 0.00019 0.00010 -0.00009 0.00030 -0.00093 -0.00054 0.00017 0.00012 -0.00025 -0.00016 -0.00009 0.00000 0.00040 -0.00001 0.00023 -0.00019 0.00029 -0.00232 0.00033 0.00002 -0.00005 0.00012 -0.00006 -0.00026 0.00005 0.00003 -0.00010 0.00002 0.00002 0.00004 -0.00004 0.00007 0.00021 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00002 -0.00025 0.00001 -0.00008 0.00012 -0.00006 0.00019 0.00002 -0.00001 -0.00003 0.00006 0.00003 -0.00009 -0.00019 -0.00024 -0.00014 0.00024 0.00012 -0.00012 -0.00001 -0.00007 0.00005 0.00002 0.00017 0.00001 -0.00019 0.00005 -0.00030 0.00025 -0.00027 0.00034 -0.00010 -0.00009 0.00011 0.00003 0.00075 -0.00027 0.00544 0.00541 0.00557 -0.00127 -0.00122 -0.00028 -0.00023 0.00098 0.00041 -0.00003 -0.00059 -0.00130 -0.00115 -0.00160 -0.00146 0.00019 -0.00001 -0.00006 0.00051 0.00030 0.00026 -0.00076 -0.00009 0.00019 0.00081 -0.00032 -0.00038 -0.00030 -0.00035 0.00151 0.00085 -0.00135 -0.00201 0.00022 -0.00035 0.00044 0.00050 0.00030 0.00036 -0.00028 0.00042 -0.00015 0.00055 0.00016 -0.00186 0.00045 -0.00003 -0.00004 0.00014 -0.00009 -0.00035 -0.00001 0.00007 -0.00002 0.00006 0.00004 0.00001 -0.00006 0.00008 0.00028 0.00002 0.00000 -0.00015 0.00007 -0.00001 0.00000 -0.00021 0.00009 -0.00007 0.00016 -0.00011 0.00006 0.00009 0.00008 -0.00017 0.00007 0.00011 -0.00023 -0.00016 -0.00042 -0.00017 0.00025 0.00018 -0.00021 0.00003 -0.00009 0.00005 0.00004 0.00028 0.00005 -0.00034 0.00016 -0.00028 0.00012 -0.00046 0.00041 -0.00004 0.00002 0.00002 0.00007 0.00038 -0.00049 0.00792 0.00797 0.00824 -0.00141 -0.00127 -0.00056 -0.00043 0.00123 0.00061 0.00037 -0.00025 -0.00061 -0.00064 -0.00102 -0.00106 -0.00011 -0.00036 -0.00047 0.00030 0.00005 -0.00006 -0.00042 -0.00015 -0.00008 0.00060 -0.00080 -0.00094 -0.00011 -0.00025 0.00142 0.00115 -0.00228 -0.00255 0.00039 -0.00023 0.00019 0.00034 0.00021 0.00036 0.00012 0.00040 0.00008 0.00036 2.61084 4.02726 2.85278 1.87301 2.62674 2.63928 2.72302 2.72596 1.93944 2.60018 2.55145 2.57631 1.91883 1.93896 2.61076 1.92252 1.93733 2.58040 1.91653 2.68309 2.70522 2.08184 2.08834 1.43571 1.90694 2.09858 2.10764 2.07658 2.10634 2.01168 1.99985 2.06097 2.09186 2.00633 2.18230 2.05384 2.08798 2.11924 2.09912 2.06923 2.16463 2.04715 1.99247 2.09249 2.19821 2.03549 2.13278 2.11474 2.15598 1.97690 2.15031 2.00145 1.81370 1.89581 1.90543 1.91451 1.93081 -3.11419 -0.00253 1.70435 -2.50032 -0.44420 0.00778 -3.14032 -3.10441 0.03067 -3.13920 0.00563 -0.02716 3.11767 -1.85918 1.35521 1.90067 -1.16813 -1.23621 3.02061 0.90227 1.29102 -0.73534 -2.85369 3.13424 0.01277 0.00522 -3.13993 3.07978 -0.05483 0.01310 -3.12152 -0.01744 3.10426 2.90301 -0.25848 -3.13756 0.00726 -3.08748 0.04677 -0.01378 3.12047 3.06125 -0.05932 -0.00839 -3.12896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000609 0.000119 0.009525 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.965544e-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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 13 13 3 21 13 23 10 12 9 13 14 11 12 10 17 18 11 19 20 12 22 10 11 15 16 1.3815 2.1321 1.5094 0.9912 1.39 1.3966 1.441 1.4427 1.0263 1.3759 1.3502 1.3633 1.0154 1.026 1.3816 1.0173 1.025 1.3655 1.0142 1.4199 1.4315 1.1017 1.1051 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 3 13 1 1 10 9 9 13 11 10 10 17 11 11 19 12 4 4 10 3 3 6 5 5 7 3 3 5 2 2 2 4 4 15 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 23 10 12 12 13 14 14 12 17 18 18 19 20 20 22 10 11 11 6 9 9 7 9 9 5 8 8 4 15 16 15 16 16 82.2719 109.2544 120.244 120.7499 118.9856 120.681 115.2561 114.5783 118.0947 119.8506 114.9482 125.0496 117.6854 119.6565 121.4332 120.2563 118.5477 124.0363 117.2915 114.1651 119.8877 125.946 116.6086 122.1965 121.185 123.5192 113.2836 123.1967 114.7012 103.8936 108.6243 109.1717 109.692 110.6233 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 21 21 23 23 23 1 1 12 12 1 1 10 10 13 13 14 14 9 9 9 14 14 14 12 12 11 11 17 17 18 18 19 19 20 20 22 22 4 4 11 11 4 4 10 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 3 3 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 12 12 10 10 10 10 11 11 11 11 12 12 10 10 10 10 11 11 11 10 12 4 15 16 6 9 6 9 5 8 5 8 10 11 10 11 2 15 16 2 15 16 7 9 3 8 3 9 3 9 5 9 5 9 3 5 3 6 3 6 5 7 5 -178.4519 -0.1167 97.1983 -143.7141 -25.923 0.5269 -179.854 -177.8375 1.7816 -179.9337 0.2878 -1.5778 178.6436 -106.4884 77.6848 108.9587 -66.8681 -70.8234 173.0889 51.7231 73.9527 -42.135 -163.5008 179.603 0.7401 0.3039 -179.9391 176.5044 -3.0877 0.7565 -178.8356 -1.0805 177.7947 166.4609 -14.6638 -179.7915 0.4291 -176.9104 2.6603 -0.8014 178.7693 175.3899 -3.4217 -0.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.09249999999992 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,8.2,10.2/rA:23OONNN2NNN2C3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232740 0.000000 1.410600 5.207354 0.000000 4.762288 2.410803 3.712202 0.000000 3.678966 4.368064 2.450737 3.791052 0.000000 2.621504 4.681253 2.408102 2.848587 4.216642 0.000000 5.491131 2.868933 4.144003 2.967413 2.330804 4.913784 0.000000 2.710121 6.488793 2.345135 5.587351 2.429117 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0.25542 0.51559 0.25426 0.48851 0.17756 0.48845 0.17336 0.49338 0.18948 0.48342 0.18409 0.44531 0.15728 0.49985 0.23982 0.48923 0.14561 -3.6097 -1.3899 0.5326 3.9045 -78.5191 -66.9529 -75.1641 1.0452 0.8633 -5.4371 -4.9737 6.5924 -1.6187 1.0452 0.8633 -5.4371 25.2881 -5.4213 -20.7031 2.7729 -13.7263 6.2577 -4.5618 0.5839 3.2449 -7.1828 -1936.8683 -794.5533 -195.5753 188.2971 -36.0765 95.2320 1.3461 30.0051 67.2691 -443.4706 -343.3532 -191.6301 21.1216 3.5835 36.4878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,10.2,13.1/rA:23O1ONNN2NNNC3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.681604 0.000000 1.381508 5.447878 0.000000 4.861997 2.485881 3.734702 0.000000 3.669283 4.674045 2.419902 3.792272 0.000000 2.644459 5.054736 2.311330 2.913864 4.174240 0.000000 5.530939 2.938306 4.150494 2.954328 2.346227 4.919573 0.000000 2.643530 6.810416 2.307061 5.572924 2.388795 4.614273 4.734573 0.000000 3.698855 3.191990 2.432146 1.441006 2.457903 2.479385 2.450747 4.135826 0.000000 2.403169 4.426507 1.390028 2.459321 2.817386 1.363289 3.714896 3.593413 1.419910 0.000000 4.150871 3.406024 2.769797 2.536706 1.375917 3.730756 1.381589 3.618272 1.431503 2.435019 0.000000 2.414937 5.512102 1.396571 4.213522 1.350177 3.600878 3.578678 1.365477 2.774613 2.400839 2.337916 0.000000 5.811213 1.509385 4.717016 1.442702 4.626595 3.801661 3.434903 6.488629 2.505889 3.482636 3.345095 5.146404 0.000000 5.453569 2.880204 4.328000 1.026309 4.195925 3.531421 3.095293 6.057000 2.095665 3.116104 2.930319 4.716640 2.089598 0.000000 6.638078 2.071347 5.616815 2.083019 5.636512 4.372685 4.298456 7.491276 3.410204 4.299137 4.319568 6.139316 1.101668 2.343605 0.000000 5.490658 2.136560 4.535097 2.092151 4.767418 3.546265 3.998126 6.362486 2.743221 3.374310 3.662847 5.089898 1.105099 2.973594 1.814537 0.000000 3.656563 4.775096 3.248999 2.608202 4.819742 1.015378 5.124936 5.551919 2.716084 2.065803 4.117582 4.448361 3.367454 3.152097 3.715522 3.180381 0.000000 2.138539 6.029550 2.389166 3.932268 4.633399 1.026048 5.732105 4.539192 3.352609 2.022709 4.453595 3.783638 4.796770 4.521344 5.364657 4.444846 1.811182 0.000000 6.037096 3.725519 4.686632 3.969116 2.492447 5.772449 1.017314 4.787702 3.354496 4.495716 2.061494 3.837573 4.404399 4.061158 5.259252 4.925709 6.062873 6.514309 0.000000 6.135477 2.081051 4.764473 2.643814 3.273042 5.098927 1.025043 5.638999 2.664494 4.062489 2.088291 4.410009 2.809355 2.718400 3.548949 3.530704 5.108048 6.010495 1.781370 0.000000 2.132120 7.440436 2.379562 6.010456 3.269166 4.533651 5.583696 1.025168 4.610310 3.768258 4.363415 2.026000 6.948909 6.530715 7.914551 6.726032 5.529866 4.231967 5.732139 6.433754 0.000000 3.654301 7.212162 3.249377 6.207620 2.628029 5.557663 4.890226 1.014183 4.776922 4.450153 3.988371 2.070906 7.078631 6.638654 8.105602 7.010236 6.464013 5.538238 4.728319 5.862097 1.805685 0.000000 6.496352 0.991168 5.278423 2.974924 4.405049 5.162210 2.912985 6.455807 3.292672 4.429639 3.307985 5.235516 2.060909 3.565267 2.836509 2.236528 5.034238 6.065082 3.576508 2.270859 7.102205 6.808594 0.000000 1.3491202 0.5806919 0.4271763 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4545 LenP2D= 15818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -674.315593536659 -674.398201446479 -0.082607909819 -674.512775410380 -0.114573963901 -671.797228248656 2.715547161725 -674.276015076799 -2.478786828143 -674.582742583766 -0.306727506967 -674.599216729079 -0.016474145313 -674.600488142792 -0.001271413714 -674.600827171067 -0.000339028275 -674.600834458190 -0.000007287123 -674.600835429590 -0.000000971400 -674.600798652961 0.000036776629 -674.600798886246 -0.000000233285 -674.600798836015 0.000000050231 -674.600799012967 -0.000000176953 -674.600799022745 -0.000000009778 -674.600799022863 -0.000000000118 -674.600799022946 -0.000000000083 -674.600799022952 -0.000000000005 -674.600799023 19 6.717411596961e+02 -3.263423857758e+03 1.074724009276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42015847e+00 -5.46846056e-01 2.09530985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.038902031 -0.022833047 0.002164274 -0.010662827 0.020397753 -0.011385776 -0.034016054 0.018604432 -0.015021534 -0.004884501 -0.004181072 -0.009465901 0.013733443 -0.003562248 0.000060755 0.007005747 0.006105280 0.007185189 -0.004118001 -0.004355617 -0.002808453 0.015020029 -0.023515600 0.003774144 0.002860291 0.003678976 0.001518589 0.017215315 0.000727853 0.002910011 0.001217395 -0.003566883 0.004346198 -0.023580567 0.013075025 0.010829993 -0.007928457 -0.006263588 0.017356273 -0.005258317 -0.002830983 0.003786434 0.006517873 -0.005022405 0.000325640 0.001309506 -0.002329666 0.005277806 -0.008431141 0.006004975 -0.001124500 0.007777379 -0.001954867 -0.003583478 0.009016223 0.003202027 0.000686251 -0.005429206 -0.004245757 0.001597722 -0.020138620 0.002984558 -0.005983307 -0.002522140 0.009072464 -0.003884581 0.006394598 0.000808390 -0.008561749 0.038902031 0.011095083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.654703790360 -674.654716535132 -0.000012744772 -674.654715502849 0.000001032282 -674.654716779701 -0.000001276851 -674.654716802260 -0.000000022559 -674.654716817207 -0.000000014948 -674.654716818097 -0.000000000890 -674.654716818163 -0.000000000066 -674.654716818154 0.000000000008 -674.654716818 9 6.716914626277e+02 -3.255471461725e+03 1.070907430945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773133 -18.711973 -14.084139 -14.015836 -14.013669 -14.009236 -14.004599 -13.987586 -10.004862 -9.988185 -9.986168 -9.981216 -9.934046 -0.976598 -0.937846 -0.887927 -0.866098 -0.835604 -0.831348 -0.801184 -0.743842 -0.683927 -0.625439 -0.597565 -0.576621 -0.533172 -0.507614 -0.495094 -0.476758 -0.471063 -0.460510 -0.438418 -0.432082 -0.420505 -0.413380 -0.407255 -0.383713 -0.355607 -0.338264 -0.320516 -0.302561 -0.260090 -0.255571 -0.239135 -0.213314 -0.208108 -0.188478 -0.181765 -0.141940 -0.028229 -0.022410 0.027008 0.052654 0.069790 0.080853 0.088666 0.089527 0.095187 0.108765 0.129252 0.134817 0.141912 0.148694 0.158871 0.178226 0.186552 0.196873 0.208209 0.214858 0.239381 0.253471 0.256491 0.267186 0.274864 0.289290 0.300304 0.308581 0.336742 0.344714 0.356778 0.364972 0.379007 0.383467 0.398420 0.409598 0.420781 0.431810 0.452729 0.467835 0.480961 0.501250 0.524829 0.532802 0.543655 0.557047 0.567014 0.586088 0.612426 0.625419 0.638101 0.662379 0.681550 0.695974 0.731757 0.740996 0.761768 0.776216 0.790739 0.807545 0.828693 0.842018 0.850339 0.876247 0.879823 0.899546 0.930154 0.949547 0.952727 0.991235 1.013737 1.018245 1.045008 1.061922 1.079234 1.090662 1.121065 1.140269 1.185338 1.240098 1.274899 1.364586 1.412351 1.424654 1.540620 1.562318 1.643160 1.688239 22.325776 22.450430 22.499150 22.582799 22.710337 31.434030 31.466249 31.485443 31.500978 31.542893 31.572859 41.461161 41.556806 29.119149 29.121408 22.044764 22.047972 22.045733 22.045800 22.045855 22.045959 15.957619 15.955262 15.961337 15.957234 15.955787 2.071075 2.449949 2.002779 1.910634 2.097991 2.079787 1.974820 2.330899 1.912445 1.755242 1.732647 1.793587 1.391103 1.591492 1.393286 1.460511 1.519624 1.756017 1.419317 1.712879 1.880170 1.313574 1.639490 1.653554 2.189492 1.374621 1.336273 2.009875 2.066207 1.832135 2.036745 1.765345 1.926969 1.644581 2.305693 2.211043 2.085261 1.874173 1.563682 1.663653 1.589533 1.586732 2.197222 1.644026 1.986411 1.968524 1.689450 1.518718 1.803531 1.672365 1.641970 1.536948 2.057067 1.689146 1.810022 2.076621 1.182781 1.266042 1.292008 1.708300 1.332853 1.979632 1.946398 1.636483 2.250394 1.736648 1.787610 2.187288 1.871902 2.783425 1.910650 2.445346 2.035651 2.540501 1.757653 2.130544 2.701726 2.357416 2.345981 2.327152 2.538269 3.280711 2.030934 2.158249 2.394047 2.598403 2.535022 2.436538 2.474581 2.277861 2.279653 2.464981 2.514960 2.403460 2.787816 2.931613 2.915685 2.868282 2.838635 2.817911 2.807588 2.928742 3.011132 2.865747 2.816416 2.758730 3.006832 2.853979 2.774000 2.707378 2.784668 2.958292 2.649514 2.814821 2.627485 2.547057 3.634776 3.763067 3.580761 3.977332 4.017802 3.969390 4.666250 5.031704 57.406603 57.398948 57.395064 57.404101 57.391311 80.069727 80.072216 80.072917 80.072341 80.072539 80.070953 105.852305 105.846257 6.716914626277D+02 PT3042.700S 2018-03-15T03:20:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N N N C C C C C H H H H H H H H H H -0.426354 -0.457845 -0.148867 -0.389944 -0.085691 -0.616742 -0.627747 -0.416104 0.026833 0.340150 0.102220 -0.022269 -0.369803 0.286956 0.230408 0.230154 0.333928 0.338191 0.317147 0.332492 0.397408 0.260326 0.365155 0.00000 -14.00924 -14.00460 -13.98759 -10.00486 -9.98819 -9.98617 -9.98122 -9.93405 -0.97660 -0.93785 -0.88793 -0.86610 -0.83560 -0.83135 -0.80118 -0.74384 -0.68393 -0.62544 -0.59756 -0.57662 -0.53317 -0.50761 -0.49509 -0.47676 -0.47106 -0.46051 -0.43842 -0.43208 -0.42051 -0.41338 -0.40725 -0.38371 -0.35561 -0.33826 -0.32052 -0.30256 -0.26009 -0.25557 -0.23913 -0.21331 -0.20811 -0.18848 -0.18176 -0.14194 -0.02823 -0.02241 0.02701 0.05265 0.06979 0.08085 0.08867 0.08953 0.09519 0.10876 0.12925 0.13482 0.14191 0.14869 0.15887 0.17823 0.18655 0.19687 0.20821 0.21486 0.23938 0.25347 0.25649 0.26719 0.27486 0.28929 0.30030 0.30858 0.33674 0.34471 0.35678 0.36497 0.37901 0.38347 0.39842 0.40960 0.42078 0.43181 0.45273 0.46784 0.48096 0.50125 0.52483 0.53280 0.54365 0.55705 0.56701 0.58609 0.61243 0.62542 0.63810 0.66238 0.68155 0.69597 0.73176 0.74100 0.76177 0.77622 0.79074 0.80755 0.82869 0.84202 0.85034 0.87625 0.87982 0.89955 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0.47549 0.17843 0.46958 0.17687 0.48897 0.18427 0.48596 0.16029 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 23 O O N N N N N N C C C C C H H H H H H H H H H -0.458213 -0.474731 -0.128674 -0.416492 -0.089384 -0.646431 -0.651504 -0.613719 0.054367 0.367525 0.132681 0.155247 -0.361190 0.293509 0.231053 0.225880 0.330332 0.351122 0.318481 0.346078 0.353551 0.326760 0.353752 0.00000 -1.01990202e+00 4.30848527e-01 -1.19022200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5923 1.0951 -0.3025 2.8304 -71.7436 -75.0329 -73.3319 11.4657 -4.1807 -2.6834 1.6259 -1.6634 0.0376 11.4657 -4.1807 -2.6834 84.4475 27.3784 -20.6431 -14.2918 2.6037 -7.4181 -8.3220 6.4343 -2.9578 1.3339 -1857.0608 -840.3920 -183.0367 318.1127 -115.6247 207.4456 44.8219 4.2791 92.5721 -547.9212 -339.7451 -191.7832 41.5782 -13.6277 46.8918 0 -674.6547168 8.181E-9 5.955E-5 1.208786,-1.2367246,0.0279387,8.5244529,-3.108212,-1.9950208 C01 [X(C5H10N6O2)] -1.019902 0.4308485 -0.1190222 @ 0.000058707 -0.000138681 0.000043331 0.000050067 0.000064933 0.000027537 0.000082373 0.000127514 -0.000039821 -0.000002294 -0.000010610 -0.000122069 0.000011109 -0.000121587 0.000041832 -0.000060639 0.000023956 -0.000004721 -0.000025984 -0.000035772 0.000075184 -0.000031379 0.000229513 0.000013410 -0.000024740 0.000019322 0.000037806 -0.000009649 -0.000002159 0.000042544 0.000013329 -0.000003041 -0.000028948 -0.000079251 0.000105815 -0.000093703 0.000003447 -0.000006218 0.000054462 -0.000012582 -0.000007692 0.000037988 0.000009892 -0.000023876 -0.000001843 0.000002234 -0.000001587 -0.000024180 0.000004886 -0.000002795 -0.000010778 0.000051954 -0.000017054 -0.000022729 0.000006422 0.000014299 -0.000026643 -0.000034237 -0.000000939 -0.000025480 -0.000008928 -0.000201480 0.000061175 -0.000004332 0.000007863 0.000006887 -0.000000405 -0.000019725 -0.000041242 176.09249999999992 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,10.2,13.1/rA:23O1ONNN2NNNC3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000272046 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H10N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.09249999999992 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,10.2,13.1/rA:23O1ONNN2NNNC3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3879.inp" -scrdir="/scratch/" chk=000272046-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 000272046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 1 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 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| 0.000235 0.000068 0.037829 0.006296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.122304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.2178965122 150 352 150 49 49 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 23 23 23 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 0 176.09249999999992 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,10.2,13.1/rA:23O1ONNN2NNNC3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.681603 0.000000 1.381508 5.447878 0.000000 4.861996 2.485881 3.734701 0.000000 3.669283 4.674045 2.419902 3.792272 0.000000 2.644459 5.054735 2.311329 2.913864 4.174239 0.000000 5.530939 2.938306 4.150494 2.954329 2.346227 4.919573 0.000000 2.643529 6.810415 2.307061 5.572924 2.388795 4.614273 4.734572 0.000000 3.698854 3.191990 2.432145 1.441006 2.457902 2.479385 2.450746 4.135826 0.000000 2.403169 4.426506 1.390028 2.459321 2.817386 1.363288 3.714897 3.593413 1.419910 0.000000 4.150871 3.406023 2.769797 2.536706 1.375917 3.730756 1.381589 3.618272 1.431503 2.435019 0.000000 2.414936 5.512102 1.396570 4.213521 1.350177 3.600877 3.578678 1.365476 2.774613 2.400839 2.337916 0.000000 5.811212 1.509385 4.717016 1.442703 4.626595 3.801661 3.434903 6.488628 2.505889 3.482636 3.345095 5.146404 0.000000 5.453568 2.880204 4.328000 1.026309 4.195925 3.531420 3.095294 6.056999 2.095665 3.116104 2.930320 4.716640 2.089599 0.000000 6.638078 2.071347 5.616815 2.083019 5.636512 4.372685 4.298456 7.491276 3.410205 4.299137 4.319568 6.139316 1.101669 2.343606 0.000000 5.490658 2.136560 4.535097 2.092151 4.767418 3.546265 3.998127 6.362485 2.743221 3.374310 3.662847 5.089898 1.105099 2.973594 1.814537 0.000000 3.656563 4.775095 3.248999 2.608202 4.819741 1.015377 5.124936 5.551918 2.716084 2.065803 4.117582 4.448360 3.367454 3.152097 3.715522 3.180381 0.000000 2.138538 6.029550 2.389167 3.932268 4.633399 1.026049 5.732105 4.539192 3.352609 2.022709 4.453595 3.783638 4.796771 4.521344 5.364658 4.444846 1.811182 0.000000 6.037096 3.725518 4.686632 3.969116 2.492448 5.772449 1.017314 4.787702 3.354496 4.495717 2.061495 3.837574 4.404399 4.061158 5.259252 4.925709 6.062873 6.514310 0.000000 6.135477 2.081050 4.764472 2.643813 3.273042 5.098926 1.025043 5.638999 2.664493 4.062489 2.088290 4.410009 2.809355 2.718400 3.548948 3.530703 5.108048 6.010495 1.781370 0.000000 2.132120 7.440435 2.379562 6.010455 3.269165 4.533651 5.583696 1.025168 4.610309 3.768258 4.363414 2.025999 6.948908 6.530714 7.914551 6.726031 5.529865 4.231967 5.732139 6.433754 0.000000 3.654302 7.212161 3.249377 6.207619 2.628029 5.557663 4.890226 1.014184 4.776921 4.450153 3.988371 2.070907 7.078631 6.638653 8.105602 7.010236 6.464012 5.538238 4.728319 5.862097 1.805685 0.000000 6.496352 0.991168 5.278423 2.974924 4.405049 5.162210 2.912985 6.455807 3.292671 4.429639 3.307985 5.235516 2.060909 3.565267 2.836509 2.236528 5.034237 6.065082 3.576508 2.270858 7.102204 6.808594 0.000000 C5H10N6O2 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 0 176.09249999999992 AuxInfo=1/0/N:13,9,11,10,12,7,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,10.2,13.1/rA:23O1ONNN2NNNC3C3C3C3CHHHHHHHHHH/rB:;s1;;;;;;s4;s3s6s9;s5s7s9;s3s5s8;s2s4;s4;s13;s13;s6;s6;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3491203 0.5806920 0.4271764 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= 4851 NPrTT= 25056 LenC2= 4545 LenP2D= 15818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -674.374607292039 -674.420986762470 -0.046379470431 -674.433041648385 -0.012054885915 -673.634949679718 0.798091968667 -674.623366122844 -0.988416443126 -674.647295309690 -0.023929186847 -674.654223610183 -0.006928300493 -674.654503099703 -0.000279489520 -674.654640215866 -0.000137116162 -674.654645448839 -0.000005232973 -674.654699550345 -0.000054101506 -674.654697782398 0.000001767947 -674.654699971575 -0.000002189177 -674.654699943902 0.000000027673 -674.654700001454 -0.000000057552 -674.654700003757 -0.000000002303 -674.654700003837 -0.000000000080 -674.654700003856 -0.000000000018 -674.654700003871 -0.000000000015 -674.654700004 19 6.716915334709e+02 -3.255471721324e+03 1.070907591337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 3.94D+02 1.32D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.47D+02 2.40D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 3.70D-01 6.58D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 1.67D-04 1.21D-03. 53 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 2.09D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 2.74D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 5.73D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.28D-15 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.839 4.638 129.058 9.456 -0.081 58.282 309.637 43.955 285.043 32.808 4.049 92.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.100S 2018-03-15T03:24:05.000+01:00 -18.77313 -18.71197 -14.08413 -14.01583 -14.01366 -14.00923 -14.00461 -13.98759 -10.00486 -9.98818 -9.98617 -9.98122 -9.93404 -0.97659 -0.93785 -0.88793 -0.86610 -0.83560 -0.83135 -0.80118 -0.74384 -0.68393 -0.62544 -0.59756 -0.57662 -0.53317 -0.50761 -0.49509 -0.47675 -0.47106 -0.46051 -0.43842 -0.43208 -0.42050 -0.41338 -0.40726 -0.38371 -0.35560 -0.33826 -0.32051 -0.30256 -0.26009 -0.25557 -0.23914 -0.21331 -0.20811 -0.18848 -0.18176 -0.14193 -0.02823 -0.02240 0.02701 0.05265 0.06980 0.08086 0.08866 0.08953 0.09518 0.10877 0.12925 0.13482 0.14192 0.14869 0.15887 0.17822 0.18656 0.19689 0.20822 0.21486 0.23939 0.25348 0.25647 0.26722 0.27487 0.28930 0.30030 0.30859 0.33673 0.34482 0.35678 0.36500 0.37901 0.38348 0.39841 0.40961 0.42079 0.43182 0.45273 0.46784 0.48095 0.50127 0.52483 0.53279 0.54368 0.55704 0.56701 0.58608 0.61242 0.62540 0.63812 0.66238 0.68155 0.69599 0.73177 0.74098 0.76178 0.77617 0.79072 0.80754 0.82869 0.84201 0.85034 0.87624 0.87981 0.89955 0.93015 0.94954 0.95271 0.99123 1.01373 1.01824 1.04502 1.06192 1.07923 1.09065 1.12105 1.14026 1.18532 1.24011 1.27491 1.36459 1.41238 1.42464 1.54060 1.56237 1.64316 1.68825 22.32578 22.45044 22.49915 22.58280 22.71034 31.43404 31.46625 31.48544 31.50098 31.54290 31.57286 41.46116 41.55681 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 23 O O N N N N N N C C C C C H H H H H H H H H H -0.458224 -0.474753 -0.128776 -0.416539 -0.089382 -0.646447 -0.651530 -0.613848 0.054537 0.367568 0.132598 0.155440 -0.361151 0.293499 0.231049 0.225876 0.330327 0.351115 0.318492 0.346080 0.353558 0.326761 0.353751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N N C C C C C -0.458224 -0.121002 -0.128776 -0.123041 -0.089382 0.034995 0.013042 0.066470 0.054537 0.367568 0.132598 0.155440 0.095775 0.00000 -1.10715607e+00 -1.13263884e-01 4.14885238e-02 1.52838619e+02 4.63845152e+00 1.29058281e+02 9.45624918e+00 -8.07386846e-02 5.82816885e+01 -15.8793 -8.3396 -0.0004 0.0001 0.0004 6.0173 50.0910 86.3123 132.3696 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 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