Gaussian 09 GINC-KIMIK2021 CBGUSER 000227327 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.18699999999984 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3884.inp" -scrdir="/scratch/" chk=000227327.chk nprocshared=4 mem=7500MB #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 000227327 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 17 17 17 9 11 16 17 16 6 6 11 8 10 11 9 12 13 16 18 19 14 20 15 21 15 22 23 24 25 26 1.7245 1.7045 1.3668 1.4313 1.2236 1.263 1.2628 1.4035 1.4355 1.4867 1.3745 1.3982 1.4159 1.4088 1.5182 1.0924 1.0978 1.3974 1.087 1.3962 1.0863 1.3877 1.0864 1.0866 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 9 16 4 4 5 8 8 10 7 7 9 1 1 8 7 7 7 16 16 18 1 1 6 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 2 2 2 24 24 25 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 17 5 11 11 10 11 11 9 12 12 8 13 13 16 18 19 18 19 19 6 7 7 14 20 20 15 21 21 15 22 22 14 23 23 3 10 10 24 25 26 25 26 26 92.4805 115.5002 120.7138 119.6396 119.6465 123.4347 112.9023 123.663 111.2159 130.5658 118.2183 111.3625 127.1121 121.5254 113.6728 113.0171 108.8947 109.6461 106.4032 104.5926 118.7832 112.0388 129.178 120.4026 120.8052 118.7916 118.8959 120.969 120.1351 120.3236 119.7247 119.9517 120.6342 119.5608 119.805 125.7822 109.4861 124.7317 110.2432 110.2382 108.1134 110.7239 108.7255 108.729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 11 11 9 9 17 17 16 16 16 4 4 5 5 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 12 12 7 7 9 9 1 1 8 8 7 7 18 18 19 19 8 8 20 20 9 9 21 21 12 12 22 22 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 9 9 11 11 16 16 17 17 17 11 11 11 11 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 8 13 6 7 3 10 24 25 26 1 7 1 7 9 12 9 12 16 18 19 16 18 19 1 6 1 6 1 13 1 13 14 20 14 20 15 21 15 21 2 3 2 3 2 3 15 22 15 22 14 23 14 23 13 23 13 23 -0.0063 -179.9985 -179.9593 0.0038 -0.0011 -179.9446 61.2763 -61.2675 -179.9963 179.9511 -0.0048 -0.0709 179.9732 -179.9056 0.0934 -0.0045 179.9945 90.0038 -144.1863 -28.4179 -89.8868 35.9232 151.6916 -0.0003 179.958 179.9005 -0.1412 0.0072 179.9999 -179.992 0.0007 -179.9875 -0.2779 0.0115 179.7211 179.9859 -0.0038 -0.0056 -179.9953 -177.4064 2.6493 55.0167 -124.9277 -57.5623 122.4933 -0.0189 179.9206 -179.7343 0.2053 -0.0017 -179.9744 179.9881 0.0154 0.0139 179.9865 -179.9255 0.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6939 LenP2D= 22842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.07D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00162 0.00274 0.01463 0.01623 0.01807 0.01891 0.01925 0.01979 0.02008 0.02060 0.02070 0.02131 0.02172 0.02180 0.02210 0.02642 0.03951 0.05035 0.06343 0.09823 0.10044 0.10323 0.10719 0.13523 0.14906 0.15760 0.15997 0.16000 0.16013 0.16050 0.16312 0.20827 0.22005 0.22142 0.22821 0.24395 0.24744 0.24870 0.24995 0.25005 0.25032 0.25428 0.26312 0.29477 0.31293 0.33273 0.34076 0.34242 0.34332 0.34354 0.34585 0.34863 0.35185 0.35222 0.35234 0.35657 0.36533 0.38384 0.40088 0.40746 0.41952 0.44619 0.44886 0.45574 0.46710 0.50990 0.51385 0.55724 0.76364 0.80312 0.93004 RFO step: Lambda=-1.18629175D-08. 1 2 3 0.00293540 0.00001134 0.00000000 0.00001095 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A38 A39 A40 A41 A42 A43 A44 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 D54 D55 D56 D57 3.42116 3.42450 2.63150 2.80637 2.35712 2.45453 2.45107 2.72480 2.74428 2.84690 2.63012 2.71114 2.69223 2.66257 2.89951 2.08349 2.08670 2.65303 2.06936 2.66433 2.06801 2.69129 2.06878 2.06950 2.08328 2.08414 2.07605 1.53686 2.01604 2.16458 2.07055 2.04805 2.15623 1.93556 2.19120 1.97855 2.23511 2.06951 1.95921 2.19363 2.13032 1.96602 1.94376 1.93447 1.85999 1.88338 1.87177 2.03750 2.01455 2.23113 2.08810 2.09967 2.09539 2.06211 2.11578 2.10529 2.10675 2.09150 2.08494 2.10958 2.08519 2.08841 2.16223 1.90011 2.22076 1.91751 1.92501 1.82765 1.90852 1.94128 1.94277 -0.00097 -3.13556 3.13796 -0.00476 0.03705 -3.11790 1.05948 -1.04561 -3.13745 -3.12442 0.01846 0.02185 -3.11846 -3.13062 0.00612 -0.00964 3.12709 1.79525 -2.39925 -0.31691 -1.32267 0.76601 2.84836 0.00903 -3.13383 3.12951 -0.01335 0.00620 3.14108 -3.13104 0.00385 -3.13881 -0.00521 -0.00230 3.13130 3.13215 -0.00698 -0.00180 -3.14092 3.04875 -0.10677 0.91221 -2.24331 -1.09336 2.03431 -0.00115 3.13810 -3.13477 0.00448 -0.00177 -3.14034 3.13737 -0.00120 0.00328 -3.14135 -3.13598 0.00258 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00007 -0.00012 0.00008 0.00011 0.00015 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00010 -0.00004 -0.00002 0.00004 0.00002 -0.00007 -0.00005 0.00000 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00004 -0.00005 0.00001 0.00007 -0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00007 -0.00010 -0.00007 0.00003 0.00002 -0.00015 0.00003 0.00015 0.00004 0.00003 -0.00008 0.00006 -0.00009 0.00003 0.00009 -0.00007 -0.00002 -0.00004 0.00007 -0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00000 0.00006 -0.00011 0.00000 -0.00010 0.00018 -0.00002 0.00005 0.00011 0.00007 -0.00013 0.00009 0.00010 -0.00502 -0.00486 -0.00478 0.00088 0.00112 0.00086 0.00110 0.00006 0.00012 -0.00014 -0.00008 0.00021 -0.00001 0.00021 0.00044 0.00022 0.00044 0.00018 -0.00006 -0.00002 -0.00026 0.00004 -0.00002 -0.00001 -0.00007 -0.00010 -0.00002 -0.00004 0.00004 0.00005 0.00003 0.00011 0.00009 -0.00176 -0.00175 -0.00165 -0.00164 -0.00176 -0.00175 0.00011 0.00008 0.00003 0.00000 -0.00005 -0.00005 -0.00003 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00006 0.00010 -0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00009 -0.00005 -0.00004 0.00006 0.00002 -0.00008 0.00011 -0.00004 0.00000 0.00003 0.00006 -0.00005 -0.00199 -0.00209 -0.00195 -0.00008 -0.00011 -0.00010 -0.00013 0.00000 -0.00013 0.00023 0.00011 0.00028 0.00045 0.00036 0.00001 0.00018 0.00009 -0.00015 -0.00012 0.00009 0.00012 -0.00022 -0.00007 -0.00010 0.00004 0.00023 0.00004 0.00009 -0.00010 0.00005 0.00007 -0.00011 -0.00010 -0.00053 -0.00064 -0.00066 -0.00077 -0.00062 -0.00073 -0.00015 -0.00012 0.00004 0.00007 0.00005 0.00006 0.00004 0.00004 0.00008 0.00008 0.00005 0.00004 -0.00021 -0.00007 -0.00012 0.00004 0.00008 0.00012 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00007 -0.00003 0.00000 0.00005 0.00000 -0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00004 0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00005 -0.00008 -0.00004 0.00006 -0.00004 -0.00005 -0.00001 0.00009 0.00004 0.00000 -0.00004 0.00003 -0.00006 0.00003 0.00006 -0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00015 -0.00016 -0.00003 -0.00004 0.00019 -0.00010 0.00016 0.00007 0.00007 -0.00011 0.00015 0.00005 -0.00701 -0.00695 -0.00672 0.00080 0.00100 0.00077 0.00097 0.00006 -0.00001 0.00010 0.00003 0.00049 0.00044 0.00057 0.00045 0.00040 0.00053 0.00003 -0.00018 0.00007 -0.00014 -0.00018 -0.00009 -0.00012 -0.00003 0.00013 0.00001 0.00005 -0.00006 0.00010 0.00009 0.00000 -0.00001 -0.00228 -0.00240 -0.00230 -0.00242 -0.00237 -0.00249 -0.00005 -0.00004 0.00006 0.00007 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 3.42094 3.42443 2.63137 2.80642 2.35720 2.45465 2.45109 2.72474 2.74426 2.84689 2.63013 2.71121 2.69220 2.66257 2.89955 2.08349 2.08667 2.65300 2.06936 2.66429 2.06802 2.69131 2.06877 2.06950 2.08325 2.08416 2.07603 1.53689 2.01605 2.16458 2.07051 2.04809 2.15629 1.93553 2.19116 1.97852 2.23513 2.06953 1.95924 2.19369 2.13024 1.96598 1.94382 1.93442 1.85994 1.88337 1.87186 2.03754 2.01455 2.23109 2.08813 2.09961 2.09541 2.06217 2.11573 2.10527 2.10672 2.09155 2.08492 2.10958 2.08521 2.08839 2.16220 1.90016 2.22073 1.91766 1.92485 1.82761 1.90847 1.94147 1.94267 -0.00081 -3.13549 3.13803 -0.00486 0.03720 -3.11785 1.05248 -1.05255 3.13901 -3.12362 0.01946 0.02261 -3.11749 -3.13055 0.00611 -0.00954 3.12712 1.79574 -2.39881 -0.31634 -1.32221 0.76642 2.84889 0.00906 -3.13400 3.12957 -0.01349 0.00602 3.14099 -3.13115 0.00382 -3.13869 -0.00519 -0.00225 3.13124 3.13225 -0.00688 -0.00180 -3.14093 3.04646 -0.10917 0.90991 -2.24572 -1.09573 2.03182 -0.00120 3.13806 -3.13471 0.00454 -0.00177 -3.14033 3.13738 -0.00118 0.00330 -3.14133 -3.13597 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.018560 0.002935 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.248917e-07 Optimization completed on the basis of negligible forces. -- 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 R24 R25 R26 R27 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 17 17 17 9 11 16 17 16 6 6 11 8 10 11 9 12 13 16 18 19 14 20 15 21 15 22 23 24 25 26 1.8104 1.8122 1.3925 1.4851 1.2473 1.2989 1.2971 1.4419 1.4522 1.5065 1.3918 1.4347 1.4247 1.409 1.5344 1.1025 1.1042 1.4039 1.0951 1.4099 1.0943 1.4242 1.0948 1.0951 1.1024 1.1029 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 16 4 4 5 8 8 10 7 7 9 1 1 8 7 7 7 16 16 18 1 1 6 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 2 2 2 24 24 25 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 17 5 11 11 10 11 11 9 12 12 8 13 13 16 18 19 18 19 19 6 7 7 14 20 20 15 21 21 15 22 22 14 23 23 3 10 10 24 25 26 25 26 26 88.0555 115.5104 124.0212 118.6336 117.3446 123.5428 110.8992 125.5464 113.3627 128.0626 118.5741 112.2547 125.6859 122.0582 112.6445 111.369 110.8367 106.5698 107.91 107.2446 116.7401 115.4253 127.8346 119.6392 120.3023 120.057 118.1504 121.2252 120.6242 120.7077 119.8341 119.4581 120.87 119.4727 119.6572 123.8866 108.8683 127.2401 109.8649 110.2952 104.7164 109.3499 111.2273 111.3125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 11 11 9 9 17 17 16 16 16 4 4 5 5 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 12 12 7 7 9 9 1 1 8 8 7 7 18 18 19 19 8 8 20 20 9 9 21 21 12 12 22 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 9 9 11 11 16 16 17 17 17 11 11 11 11 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 8 13 6 7 3 10 24 25 26 1 7 1 7 9 12 9 12 16 18 19 16 18 19 1 6 1 6 1 13 1 13 14 20 14 20 15 21 15 21 2 3 2 3 2 3 15 22 15 22 14 23 14 23 13 23 13 -0.0554 -179.6541 179.7917 -0.2725 2.1226 -178.6425 60.704 -59.9088 180.2373 -179.0159 1.0576 1.2518 -178.6748 -179.3711 0.3505 -0.5525 179.1691 102.8603 -137.4671 -18.1573 -75.7832 43.8894 163.1991 0.5177 -179.555 179.3075 -0.7651 0.3552 179.9707 -179.3951 0.2203 -179.8406 -0.2984 -0.1317 179.4105 179.4587 -0.3999 -0.1031 -179.9617 174.6802 -6.1176 52.2658 -128.532 -62.645 116.5572 -0.0659 179.7998 -179.6093 0.2564 -0.1013 -179.9281 179.7582 -0.0686 0.1877 -179.9858 -179.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.089464 0.000000 4.645135 2.306726 0.000000 3.851270 4.027254 3.687129 0.000000 2.876298 5.955284 4.929033 2.195222 0.000000 2.679348 4.755582 3.886629 1.262971 1.262818 0.000000 2.559859 3.691837 2.835235 2.896542 3.614934 2.509219 0.000000 2.585583 4.584880 3.537567 4.296347 4.622796 3.709483 1.435480 0.000000 1.724470 5.823118 4.456855 4.759556 4.410131 3.840112 2.338398 1.398168 0.000000 3.999087 2.357426 2.432904 2.822743 4.345372 3.088788 1.486680 2.573429 3.754080 0.000000 1.704538 4.573387 3.468326 2.306081 2.306032 1.403467 1.374479 2.342104 2.476627 2.522848 0.000000 3.925631 4.776642 4.020153 5.470225 6.019574 5.044258 2.590164 1.415905 2.414905 3.179699 3.720559 0.000000 2.808974 6.967815 5.551347 6.165720 5.660743 5.210680 3.673164 2.449394 1.408819 5.001352 3.873248 2.804681 0.000000 4.499913 6.104613 5.192673 6.716867 6.978296 6.140717 3.822757 2.441368 2.784336 4.569499 4.753333 1.397435 2.418582 0.000000 4.062817 7.069308 5.847510 7.006112 6.825488 6.206501 4.236614 2.814713 2.415579 5.313346 4.810668 2.415931 1.396175 1.387706 0.000000 4.802351 1.366770 1.223607 3.317634 4.946064 3.751800 2.515502 3.421194 4.564550 1.518225 3.377110 3.836906 5.739526 5.163805 5.971370 0.000000 7.119597 1.431265 2.714936 5.015703 6.882670 5.770001 4.877702 5.682564 6.863966 3.689495 5.671440 5.789906 7.945090 7.023269 7.996761 2.366629 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14061 -18.81894 -18.79654 -18.79505 -18.77042 -14.22267 -10.04022 -9.99026 -9.96065 -9.95936 -9.95339 -9.94504 -9.93625 -9.93511 -9.93186 -9.92914 -9.92802 -7.74633 -5.76837 -5.76248 -5.75682 -1.14381 -1.04015 -0.97131 -0.96031 -0.88173 -0.80672 -0.76232 -0.75171 -0.71396 -0.68566 -0.67100 -0.63952 -0.57243 -0.56371 -0.53435 -0.51880 -0.49532 -0.48653 -0.47390 -0.47039 -0.46104 -0.45075 -0.43484 -0.42831 -0.42105 -0.41795 -0.39785 -0.39414 -0.38612 -0.37817 -0.35464 -0.34030 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5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74103 1.22734 0.97793 1.00565 1.10003 0.80688 1.79238 1.79923 1.80653 0.21122 0.20949 0.20878 0.62990 0.72753 0.81435 0.31080 0.43729 0.76063 1.13231 0.85935 0.94915 0.87104 1.07983 1.17665 1.19691 0.23268 0.35463 0.37629 1.13249 0.85918 0.97608 0.84274 1.20420 1.10719 1.08412 0.41008 0.38716 0.20265 1.13268 0.85888 0.98442 0.92949 0.95004 1.32072 1.04803 0.21888 0.41360 0.35329 1.13270 0.85885 0.98740 0.92767 1.34411 0.91885 1.04735 0.42887 0.20144 0.35237 1.15950 0.83054 0.89334 0.57974 0.99228 0.98936 0.99213 0.10037 0.10166 0.25998 1.17432 0.81384 0.75684 0.30352 0.92234 0.89476 0.79135 -0.12656 -0.12018 0.10115 1.17426 0.81376 0.75402 0.41705 0.90075 0.92459 0.82506 -0.11727 -0.24970 0.13476 1.17426 0.81373 0.74221 0.71248 0.95793 0.86294 0.83326 0.05635 0.02565 0.25351 1.17411 0.81407 0.71997 0.72962 0.90006 0.93327 0.90930 0.12957 0.20321 0.17586 1.17412 0.81386 0.74316 0.66232 0.83366 0.92102 0.92136 0.03142 0.04708 0.24860 1.17435 0.81399 0.75334 0.54579 0.93002 0.91317 0.78030 0.13527 0.10302 0.23119 1.17433 0.81408 0.75088 0.52833 0.90951 0.92738 0.79515 0.07003 0.07707 0.21135 1.17436 0.81411 0.75577 0.50738 0.91066 0.93931 0.78218 -0.01128 0.15264 0.21181 1.17438 0.81411 0.75874 0.51652 0.94232 0.91014 0.77141 0.14297 -0.00952 0.20486 1.17458 0.81401 0.80594 0.20680 0.80128 0.77009 0.89252 0.08040 0.13775 0.05854 1.17427 0.81436 0.75108 0.65845 0.87348 0.92364 0.87218 0.14751 0.16997 0.13460 0.50267 0.18135 0.51032 0.23600 0.51886 0.23825 0.51716 0.22718 0.51835 0.23983 0.51824 0.23691 0.51347 0.23867 0.51443 0.24766 0.51562 0.24531 2.9203 -5.5719 -1.3750 6.4393 -87.6643 -108.6942 -108.3354 9.8937 0.7158 0.8956 13.9003 -7.1296 -6.7707 9.8937 0.7158 0.8956 -2.6335 -115.4437 -16.0335 5.1289 -65.5583 25.7383 -9.9481 -0.4663 -6.8955 8.5582 -2908.1462 -2264.0308 -313.1131 47.1515 -16.9184 -1.8269 -38.8206 1.0665 -16.0990 -816.9742 -652.7571 -407.9994 -18.8451 -31.6651 -32.9766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.210055 0.000000 4.745973 2.330634 0.000000 3.987599 3.725788 3.399136 0.000000 2.891063 5.800974 4.740476 2.292300 0.000000 2.777482 4.576196 3.683453 1.298883 1.297052 0.000000 2.717860 3.727690 2.899310 2.918401 3.664428 2.545213 0.000000 2.702438 4.753424 3.738733 4.332135 4.654742 3.746360 1.452210 0.000000 1.810399 5.990909 4.643158 4.850957 4.459580 3.917829 2.412383 1.434673 0.000000 4.179612 2.382292 2.495283 2.855625 4.439161 3.153307 1.506514 2.606963 3.842056 0.000000 1.812167 4.523358 3.402712 2.358209 2.340846 1.441901 1.391799 2.342654 2.517708 2.577721 0.000000 4.051530 5.018289 4.299546 5.485503 6.055986 5.076385 2.586436 1.424666 2.458284 3.165831 3.722573 0.000000 2.870315 7.177678 5.784472 6.258654 5.715477 5.293205 3.741102 2.487838 1.408970 5.078516 3.917165 2.864509 0.000000 4.607279 6.368367 5.491956 6.747269 7.020505 6.185071 3.830472 2.445189 2.805437 4.564416 4.762832 1.403925 2.465075 0.000000 4.142664 7.325083 6.133270 7.074452 6.877714 6.275277 4.278282 2.835772 2.418148 5.354761 4.839978 2.457909 1.409901 1.424170 0.000000 4.903716 1.392529 1.247334 3.057368 4.810790 3.583222 2.530565 3.555485 4.698422 1.534353 3.308647 4.025875 5.905382 5.364085 6.169285 0.000000 7.236205 1.485069 2.744890 4.615672 6.623723 5.514669 4.958475 5.937751 7.098500 3.766640 5.612148 6.173947 8.250918 7.452217 8.393124 2.434304 0.000000 4.560925 2.536647 3.192018 2.396563 4.253632 2.990992 2.166935 3.420312 4.520468 1.102535 2.836354 4.074268 5.814475 5.454483 6.189224 2.129484 3.949534 0.000000 4.850695 2.640106 3.151738 3.920111 5.465999 4.197187 2.161571 2.730488 4.127525 1.104235 3.452634 2.769999 5.173629 4.144567 5.163915 2.148403 4.046885 1.776725 0.000000 4.892874 4.417443 4.139212 5.574756 6.532219 5.418216 2.879327 2.191610 3.457917 2.897400 4.207623 1.095058 3.959504 2.170296 3.449542 3.668813 5.572552 3.801487 2.181652 0.000000 3.079144 8.120915 6.598474 6.858285 5.961059 5.767798 4.598877 3.482140 2.186650 6.015110 4.503983 3.958840 1.094345 3.458777 2.181135 6.809459 9.159246 6.690392 6.198220 5.053812 0.000000 5.701575 6.845272 6.157637 7.650813 8.069357 7.181284 4.742184 3.438887 3.900061 5.255420 5.780013 2.167654 3.448853 1.094752 2.181798 5.984635 7.876807 6.150870 4.653328 2.497030 4.353216 0.000000 5.035107 8.360194 7.143602 8.153089 7.849166 7.316720 5.372893 3.930835 3.413401 6.434191 5.890893 3.443625 2.169445 2.184272 1.095134 7.221183 9.394883 7.270827 6.191431 4.345068 2.506208 2.504438 0.000000 7.122868 2.129180 2.746186 4.259378 6.164453 5.189476 5.131415 6.231514 7.245918 4.116908 5.518791 6.682027 8.461369 7.967161 8.768695 2.725421 1.102424 4.203805 4.644049 6.225093 9.287942 8.500226 9.790008 0.000000 7.412544 2.134942 2.715685 5.309565 7.136563 6.035385 5.190714 5.953955 7.100925 4.136012 5.937569 6.033697 8.133075 7.201223 8.164467 2.726469 1.102881 4.571430 4.292439 5.421692 9.047899 7.542826 9.106595 1.799275 0.000000 8.157424 2.059433 3.808176 5.294970 7.431947 6.312288 5.770168 6.762704 7.990794 4.438796 6.470798 6.907551 9.143827 8.196545 9.221869 3.311673 1.098599 4.451961 4.574926 6.196043 10.084409 8.545447 10.219139 1.816391 1.817693 0.000000 0.5837099 0.3320375 0.2271265 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6913 LenP2D= 22660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1176.63372046368 -1175.96495818786 0.668762275816 -1174.60289789926 1.362060288599 -1176.78769421693 -2.184796317669 -1176.90106058809 -0.113366371159 -1176.96779076389 -0.066730175800 -1177.08752603560 -0.119735271715 -1177.12855333397 -0.041027298370 -1177.13093473659 -0.002381402617 -1177.13144390937 -0.000509172775 -1177.13148521646 -0.000041307092 -1177.13149522295 -0.000010006494 -1177.13150059025 -0.000005367294 -1177.13150277468 -0.000002184431 -1177.13152414950 -0.000021374818 -1177.13152400762 0.000000141876 -1177.13152418776 -0.000000180140 -1177.13152406788 0.000000119881 -1177.13152455490 -0.000000487019 -1177.13152457062 -0.000000015725 -1177.13152457100 -0.000000000382 -1177.13152457101 -0.000000000004 -1177.13152457106 -0.000000000048 -1177.13152457 23 1.173897368498e+03 -5.379496366841e+03 1.722395044973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 983040000 MDV= 796533328 LenX= 796533328 LenY= 796494471 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14892575e+00 -2.19214993e+00 -5.40966891e-01 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.041138559 0.065464709 0.028252782 0.000662810 0.000655522 -0.021502767 0.002168962 -0.001912447 0.038981266 -0.039067551 -0.022336711 -0.015649331 0.021018164 0.038923313 0.015331066 -0.006806001 0.000067025 -0.000821596 -0.021745047 -0.015227654 -0.010676071 -0.010551954 -0.013194112 -0.005532160 0.027760224 -0.012193581 0.003770864 0.002419905 -0.013629148 -0.013151818 -0.005080566 -0.022110226 -0.006859957 -0.005422097 -0.008245892 -0.003628704 0.001118363 0.009513120 0.002784246 -0.018511763 -0.015437215 -0.008882257 0.017704670 0.013639275 0.008137440 0.009635776 0.014830117 -0.027578380 -0.017651898 -0.012400475 0.011991851 -0.004845548 0.005115485 0.001014748 0.001550546 -0.006008869 -0.003607800 -0.005281496 -0.002849898 -0.001968519 0.003492579 0.004195902 0.002041966 0.000885454 -0.005415209 -0.001164844 0.005702068 -0.000704575 0.001303268 -0.001036020 0.002419553 0.006848959 0.002232409 -0.002622661 0.006904060 -0.001490548 -0.000535348 -0.006338311 0.065464709 0.015927458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1177.15520031164 -1177.15520704517 -0.000006733533 -1177.15520690660 0.000000138570 -1177.15520704564 -0.000000139040 -1177.15520707408 -0.000000028439 -1177.15520708353 -0.000000009453 -1177.15520708369 -0.000000000156 -1177.15520708370 -0.000000000015 -1177.15520708370 0.000000000004 -1177.15520708 9 1.172601174398e+03 -5.336068807589e+03 1.701670355188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 983040000 MDV= 796533328 LenX= 796533328 LenY= 796494471 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.144614 -18.816398 -18.800739 -18.800574 -18.770734 -14.216804 -10.042044 -9.998937 -9.969080 -9.968190 -9.955794 -9.952287 -9.941570 -9.940322 -9.939485 -9.938349 -9.933866 -7.745520 -5.767928 -5.763223 -5.755924 -1.109597 -1.018542 -0.953493 -0.941539 -0.853052 -0.793736 -0.754238 -0.732753 -0.711320 -0.679264 -0.659895 -0.635587 -0.566792 -0.561484 -0.529427 -0.512619 -0.479870 -0.475025 -0.467203 -0.462673 -0.455339 -0.444470 -0.431386 -0.422339 -0.418284 -0.410191 -0.394475 -0.389972 -0.380681 -0.373330 -0.356065 -0.342414 -0.336339 -0.325805 -0.317898 -0.313035 -0.281317 -0.268189 -0.265270 -0.258532 -0.244337 -0.239666 -0.238734 -0.225543 -0.144193 -0.069717 -0.063083 -0.051709 -0.035014 -0.017966 0.020377 0.036669 0.069143 0.076419 0.077544 0.089668 0.102334 0.107114 0.120144 0.125030 0.145265 0.151492 0.153261 0.161292 0.167347 0.170647 0.186968 0.195987 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29.116027 29.116758 29.116956 29.116849 22.046820 15.957654 15.952698 15.952787 15.954357 15.958561 15.952827 15.954292 15.954847 15.954564 15.956271 15.955799 18.393073 17.454425 17.460514 17.472414 2.478344 2.495378 2.804446 2.825636 1.657602 1.637291 1.739486 1.954301 1.627206 1.893406 1.897630 1.671977 1.628055 1.624836 1.950844 1.902042 1.870799 1.604775 1.621934 1.622226 1.483650 1.727915 1.757375 1.690580 1.330326 1.865259 1.409596 1.476792 1.353521 1.308347 1.738862 1.557115 1.585671 1.695278 1.481464 1.957379 1.324606 2.374499 2.371676 2.400958 1.429072 2.565968 2.390803 1.621404 2.351877 1.754537 1.661213 2.241699 2.138929 1.790003 2.752062 2.038890 2.281772 2.226531 1.870632 1.328574 1.304956 1.285511 1.434294 1.481341 1.698871 1.352903 1.961883 1.678278 1.176774 1.482426 1.792873 1.290802 2.124992 1.500626 1.613344 1.574399 1.719974 1.555686 1.629946 1.329710 1.538773 1.690278 1.906419 1.604063 1.949604 1.554974 2.289696 1.773988 1.537827 1.802018 1.629823 2.160642 2.146357 1.825480 1.750272 2.398388 1.897797 1.822678 2.134001 2.523819 2.148105 2.177643 1.843693 2.350292 1.864230 2.129672 2.122258 2.353629 2.565697 2.580019 2.310810 2.584044 2.309470 2.353211 2.841849 2.761280 2.191218 2.307558 2.292603 2.702516 2.618067 2.538569 2.457721 2.559077 2.527082 2.434768 2.532698 2.486537 2.938451 2.659689 2.371882 2.698899 2.822221 2.838519 2.867918 2.889872 2.887671 2.960817 2.779025 2.849583 2.739825 2.515424 2.870844 2.989836 2.664662 2.863322 2.757145 3.045119 2.958737 2.947966 2.855234 3.650468 3.077865 3.029359 4.966535 5.094425 5.328768 5.372772 13.835009 13.880033 13.865001 29.854839 57.408327 57.401565 57.405479 57.391308 57.403448 57.410501 57.404268 57.392264 57.399791 57.394786 57.382886 80.066122 105.850922 105.848920 105.841340 105.838262 495.415615 1.172601174398D+03 PT3464.500S Sun Jan 7 23:47:59 2018 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 24 25 26 S O O O O N C C C C C C C C C C C H H H H H H H H H 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46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14461 -18.81640 -18.80074 -18.80057 -18.77073 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74110 1.22724 0.97939 1.00503 1.10494 0.85146 1.79016 1.79731 1.80662 0.21186 0.21024 0.20923 0.59623 0.69573 0.80818 0.34192 0.47635 0.79427 1.13241 0.85928 0.95316 0.89126 1.03552 1.19854 1.17936 0.21792 0.40496 0.38870 1.13254 0.85913 0.97807 0.85556 1.23660 1.07644 1.06152 0.42800 0.38519 0.20796 1.13276 0.85882 0.98974 0.93767 0.96171 1.27496 1.04883 0.24212 0.40648 0.36401 1.13278 0.85880 0.99249 0.93521 1.34228 0.90074 1.03615 0.44047 0.21113 0.35738 1.15962 0.83051 0.89048 0.63846 0.97579 0.96979 0.97513 0.10080 0.10527 0.26892 1.17437 0.81387 0.75713 0.33575 0.91404 0.88485 0.78277 -0.12529 -0.14850 0.09294 1.17433 0.81381 0.75254 0.46389 0.89104 0.91002 0.81621 -0.10179 -0.25791 0.13597 1.17440 0.81376 0.73863 0.73951 0.93940 0.82946 0.81551 0.05031 0.04112 0.24186 1.17417 0.81410 0.72023 0.73375 0.88709 0.92581 0.90310 0.11975 0.20376 0.16918 1.17435 0.81384 0.73811 0.74072 0.78302 0.89685 0.89417 0.02501 0.04281 0.23949 1.17438 0.81401 0.75341 0.55217 0.92686 0.90550 0.78022 0.12254 0.10837 0.23210 1.17436 0.81410 0.75160 0.53842 0.90815 0.91917 0.79455 0.05482 0.08378 0.21520 1.17440 0.81414 0.75510 0.52536 0.90428 0.92514 0.77792 -0.00347 0.14910 0.21441 1.17444 0.81415 0.75866 0.53411 0.93492 0.89409 0.76517 0.14699 -0.00112 0.20567 1.17467 0.81400 0.80697 0.23558 0.80278 0.74144 0.87994 0.06961 0.15078 0.05196 1.17437 0.81434 0.75232 0.67348 0.81514 0.94630 0.86710 0.13189 0.18854 0.13617 0.49879 0.19978 0.50794 0.23824 0.51513 0.24972 0.51297 0.23385 0.51457 0.24937 0.51428 0.24659 0.50928 0.23925 0.50988 0.24941 0.51283 0.25160 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 24 25 26 S O O O O N C C C C C C C C C C C H H H H H H H H H 0.352761 -0.261119 -0.221031 -0.217104 -0.207443 0.085221 0.518074 0.401892 -0.383960 -0.650922 -0.348365 -0.369560 -0.254137 -0.236392 -0.227076 0.272270 -0.499639 0.301430 0.253822 0.235158 0.253182 0.236060 0.239125 0.251470 0.240708 0.235575 0.00000 1.24554212e+00 -2.06653266e+00 -6.19184853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1659 -5.2526 -1.5738 6.3316 -85.8465 -107.9221 -108.8447 9.7714 1.1081 1.1968 15.0246 -7.0510 -7.9736 9.7714 1.1081 1.1968 -4.7113 -93.3697 -22.6078 8.5510 -62.9080 24.2225 -10.7386 -0.4271 -11.3303 12.7647 -3100.2588 -2103.6263 -334.0272 57.0241 0.5396 -25.7875 -82.7767 24.4136 -63.3668 -846.6910 -710.4326 -387.5206 -30.6682 -21.6300 -33.3627 0 -1177.1552071 3.747E-9 1.007E-5 11.1704398,-5.2422794,-5.9281604,7.2648279,0.8238508,0.8897869 C01 [X(C11H9N1O4S1)] 1.2455421 -2.0665327 -0.6191849 @ 0.000002784 -0.000003743 0.000004185 0.000001101 -0.000028325 0.000018490 -0.000002964 -0.000001937 0.000000824 0.000019520 0.000016959 0.000009371 0.000006693 0.000009831 0.000016648 -0.000004255 -0.000020893 0.000006272 0.000003117 0.000013449 0.000017014 0.000013301 0.000004324 -0.000000524 -0.000003852 -0.000011864 0.000003106 0.000000842 -0.000003400 -0.000008469 -0.000005920 -0.000012695 -0.000007917 0.000003449 0.000002611 -0.000006921 -0.000001677 -0.000013988 -0.000003107 -0.000004072 -0.000004611 -0.000003648 -0.000002993 -0.000006971 -0.000003891 -0.000011016 0.000019291 -0.000006311 0.000001403 0.000031101 -0.000028636 -0.000000743 0.000009430 0.000004353 -0.000003617 0.000012502 0.000004487 -0.000004630 0.000002911 -0.000004345 0.000002448 -0.000010878 0.000001498 -0.000002688 -0.000001520 -0.000006861 -0.000003662 -0.000010390 -0.000005838 0.000006124 -0.000000332 0.000010048 -0.000004953 -0.000004171 -0.000009230 -0.000003739 0.000013309 -0.000000599 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000227327 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6742.inp" -scrdir="/scratch/" chk=000227327-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 000227327 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000196 0.000047 0.091996 0.033533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.071188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.6420512659 196 456 196 65 65 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 26 26 26 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 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.210055 0.000000 4.745973 2.330633 0.000000 3.987599 3.725788 3.399137 0.000000 2.891063 5.800974 4.740477 2.292300 0.000000 2.777482 4.576195 3.683453 1.298882 1.297052 0.000000 2.717860 3.727690 2.899311 2.918400 3.664428 2.545212 0.000000 2.702439 4.753424 3.738733 4.332135 4.654742 3.746361 1.452211 0.000000 1.810398 5.990909 4.643158 4.850956 4.459579 3.917829 2.412383 1.434674 0.000000 4.179613 2.382292 2.495283 2.855625 4.439161 3.153307 1.506515 2.606963 3.842056 0.000000 1.812168 4.523358 3.402712 2.358209 2.340846 1.441902 1.391799 2.342655 2.517708 2.577721 0.000000 4.051530 5.018289 4.299547 5.485502 6.055986 5.076386 2.586436 1.424665 2.458284 3.165832 3.722573 0.000000 2.870315 7.177677 5.784472 6.258653 5.715477 5.293205 3.741102 2.487837 1.408970 5.078516 3.917165 2.864508 0.000000 4.607279 6.368367 5.491956 6.747269 7.020505 6.185071 3.830472 2.445188 2.805437 4.564416 4.762832 1.403924 2.465075 0.000000 4.142665 7.325083 6.133270 7.074452 6.877714 6.275278 4.278283 2.835773 2.418148 5.354762 4.839979 2.457908 1.409901 1.424170 0.000000 4.903716 1.392528 1.247334 3.057368 4.810790 3.583222 2.530565 3.555485 4.698423 1.534353 3.308647 4.025876 5.905382 5.364085 6.169286 0.000000 7.236206 1.485069 2.744890 4.615673 6.623723 5.514669 4.958475 5.937752 7.098501 3.766640 5.612149 6.173947 8.250918 7.452216 8.393125 2.434304 0.000000 4.560925 2.536647 3.192019 2.396563 4.253632 2.990992 2.166935 3.420312 4.520467 1.102535 2.836354 4.074268 5.814474 5.454483 6.189224 2.129484 3.949535 0.000000 4.850696 2.640106 3.151738 3.920111 5.465999 4.197187 2.161571 2.730489 4.127525 1.104235 3.452634 2.770000 5.173629 4.144567 5.163915 2.148403 4.046885 1.776725 0.000000 4.892874 4.417443 4.139212 5.574755 6.532219 5.418216 2.879327 2.191609 3.457917 2.897400 4.207622 1.095059 3.959504 2.170296 3.449542 3.668813 5.572552 3.801487 2.181652 0.000000 3.079144 8.120915 6.598474 6.858285 5.961060 5.767799 4.598877 3.482140 2.186650 6.015111 4.503984 3.958840 1.094345 3.458778 2.181136 6.809460 9.159247 6.690392 6.198221 5.053813 0.000000 5.701575 6.845272 6.157637 7.650813 8.069357 7.181284 4.742184 3.438887 3.900061 5.255420 5.780013 2.167654 3.448853 1.094752 2.181798 5.984635 7.876807 6.150870 4.653329 2.497030 4.353216 0.000000 5.035107 8.360193 7.143602 8.153089 7.849166 7.316720 5.372893 3.930834 3.413401 6.434191 5.890893 3.443625 2.169445 2.184272 1.095134 7.221183 9.394883 7.270826 6.191431 4.345068 2.506208 2.504438 0.000000 7.122868 2.129180 2.746185 4.259378 6.164453 5.189476 5.131415 6.231514 7.245919 4.116908 5.518791 6.682027 8.461368 7.967160 8.768695 2.725421 1.102424 4.203806 4.644048 6.225092 9.287943 8.500226 9.790008 0.000000 7.412544 2.134942 2.715684 5.309564 7.136563 6.035384 5.190714 5.953954 7.100925 4.136011 5.937569 6.033697 8.133074 7.201222 8.164466 2.726468 1.102880 4.571429 4.292439 5.421691 9.047899 7.542825 9.106594 1.799274 0.000000 8.157424 2.059434 3.808176 5.294970 7.431946 6.312288 5.770168 6.762704 7.990794 4.438796 6.470797 6.907552 9.143827 8.196545 9.221869 3.311673 1.098599 4.451961 4.574926 6.196043 10.084410 8.545447 10.219140 1.816391 1.817693 0.000000 C11H9NO4S 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 0 0 0 242.18699999999984 AuxInfo=1/0/N:17,14,15,12,13,10,8,7,9,16,11,6,3,4,5,2,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26SOO1O1O1NC3C3C3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s1s8;s7;s1s6s7;s8;s9;s12;s13s14;s2s3s10;s2;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5837098 0.3320375 0.2271265 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= 7750 NPrTT= 39723 LenC2= 6913 LenP2D= 22660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1176.65867508881 -1175.91233047187 0.746344616939 -1176.56115470463 -0.648824232763 -1174.45481905045 2.106335654174 -1176.93978252395 -2.484963473494 -1176.79007250521 0.149710018734 -1177.00532194518 -0.215249439962 -1177.14853622302 -0.143214277846 -1177.15236967547 -0.003833452450 -1177.15470103231 -0.002331356842 -1177.15505038742 -0.000349355105 -1177.15509379501 -0.000043407594 -1177.15509595369 -0.000002158673 -1177.15519646579 -0.000100512101 -1177.15519641565 0.000000050137 -1177.15519663121 -0.000000215565 -1177.15519673920 -0.000000107989 -1177.15519684776 -0.000000108555 -1177.15519686850 -0.000000020737 -1177.15519686940 -0.000000000904 -1177.15519686945 -0.000000000052 -1177.15519686945 0.000000000003 -1177.15519687 22 1.172601101104e+03 -5.336068660706e+03 1.701670311467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200998. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 7.80D+02 1.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 4.63D+02 5.88D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 2.78D+00 1.73D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 3.62D-03 5.54D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 9.56D-07 8.03D-05. 17 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 9.01D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.31D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.979 -27.948 196.688 18.412 13.352 85.280 441.657 -65.853 507.551 73.552 65.052 169.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.700S Sun Jan 7 23:54:18 2018 -88.14462 -18.81640 -18.80074 -18.80058 -18.77075 -14.21681 -10.04205 -9.99894 -9.96907 -9.96820 -9.95579 -9.95228 -9.94158 -9.94031 -9.93948 -9.93834 -9.93386 -7.74552 -5.76793 -5.76323 -5.75593 -1.10960 -1.01854 -0.95349 -0.94154 -0.85305 -0.79373 -0.75424 -0.73275 -0.71132 -0.67926 -0.65990 -0.63559 -0.56679 -0.56148 -0.52943 -0.51262 -0.47987 -0.47503 -0.46720 -0.46267 -0.45534 -0.44447 -0.43138 -0.42234 -0.41828 -0.41019 -0.39447 -0.38997 -0.38068 -0.37333 -0.35606 -0.34241 -0.33634 -0.32580 -0.31789 -0.31304 -0.28132 -0.26819 -0.26527 -0.25853 -0.24434 -0.23967 -0.23874 -0.22554 -0.14419 -0.06972 -0.06308 -0.05171 -0.03501 -0.01796 0.02039 0.03667 0.06914 0.07642 0.07755 0.08966 0.10233 0.10712 0.12015 0.12503 0.14526 0.15147 0.15325 0.16129 0.16734 0.17065 0.18698 0.19599 0.20408 0.20637 0.22715 0.22758 0.23097 0.23734 0.24675 0.25547 0.26628 0.27465 0.29065 0.29644 0.31593 0.31876 0.32311 0.33138 0.33293 0.33832 0.35153 0.35380 0.36241 0.37018 0.37874 0.38852 0.39036 0.39744 0.40544 0.42222 0.44214 0.45453 0.45738 0.47985 0.48896 0.49607 0.50511 0.51574 0.52650 0.53921 0.54796 0.55990 0.57212 0.58441 0.58852 0.60857 0.62535 0.64542 0.65814 0.68305 0.69014 0.70174 0.72004 0.73361 0.74364 0.75618 0.77996 0.80636 0.84250 0.85029 0.86356 0.87091 0.88750 0.90262 0.92197 0.93112 0.95315 0.98531 0.99583 1.01823 1.03708 1.04019 1.07605 1.09649 1.10750 1.11094 1.13761 1.16081 1.18488 1.22933 1.27776 1.36811 1.42310 1.44895 1.56880 1.66404 1.71336 1.75270 5.06954 5.11013 5.22196 7.51565 22.26846 22.41071 22.46775 22.49643 22.54116 22.55577 22.61413 22.63088 22.65750 22.71964 22.76349 31.34438 41.45426 41.49427 41.53524 41.55736 191.79424 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 24 25 26 S O O O O N C C C C C C C C C C C H H H H H H H H H 0.352683 -0.261102 -0.220982 -0.217060 -0.207459 0.085247 0.518089 0.401790 -0.383881 -0.650913 -0.348434 -0.369447 -0.254214 -0.236378 -0.227076 0.272173 -0.499597 0.301494 0.253848 0.235137 0.253184 0.236045 0.239117 0.251475 0.240699 0.235565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O N C C C C C C C C C C C 0.352683 -0.261102 -0.220982 -0.217060 -0.207459 0.085247 0.518089 0.401790 -0.383881 -0.095571 -0.348434 -0.134311 -0.001030 -0.000333 0.012040 0.272173 0.228142 0.00000 9.66001469e-01 -2.25103376e+00 -4.52496155e-01 2.14979366e+02 -2.79477772e+01 1.96688355e+02 1.84118503e+01 1.33524093e+01 8.52800472e+01 -6.9637 0.0017 0.0019 0.0023 4.4231 7.0247 14.5373 33.8639 58.3802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7101 33.7771 58.3788 81.3941 86.3387 97.5678 148.7699 151.7141 169.4894 225.1642 242.9434 292.1735 305.2207 323.2260 336.5912 365.0968 424.9940 450.1085 487.9682 492.4803 533.8955 570.5965 594.4064 630.4876 672.2859 684.4365 706.7290 721.9910 736.8151 773.6998 816.5741 852.0642 868.5013 944.1443 952.6983 964.5573 991.5112 1006.5931 1025.5408 1039.0380 1105.6471 1114.9963 1132.1273 1144.3465 1150.5376 1179.2023 1197.7224 1225.3226 1265.8475 1302.6087 1331.7745 1369.7916 1394.1154 1423.1520 1427.1285 1439.7116 1453.3244 1463.6555 1464.5053 1531.1614 1567.0560 1602.8022 1657.6573 3007.5626 3025.8829 3086.0718 3111.6867 3137.2220 3145.8988 3153.0256 3159.2660 3173.3921 4.9983 7.9032 6.1363 9.6982 5.5553 1.1770 4.9439 3.7920 7.1048 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