Gaussian 09 GINC-KIMIK2026 CBGUSER 000157922 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0691 0 1 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31993.inp" -scrdir="/scratch/" chk=000157922.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 8 8 10 10 10 9 10 7 9 8 17 18 6 7 11 12 9 13 14 8 15 16 19 20 21 1.3666 1.4312 1.2302 1.2233 1.4556 1.0194 1.0193 1.5262 1.524 1.0962 1.0961 1.5136 1.0963 1.0962 1.5177 1.0936 1.0939 1.0933 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 17 6 6 6 7 7 11 5 5 5 9 9 13 2 2 5 4 4 4 7 7 15 1 1 3 1 1 1 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 17 18 18 7 11 12 11 12 12 9 13 14 13 14 14 5 8 8 7 15 16 15 16 16 3 6 6 19 20 21 20 21 21 115.4931 109.6122 109.2879 106.026 113.4738 109.7564 109.7663 107.7714 107.9363 107.9687 112.7383 109.5735 109.6134 108.0955 108.2549 108.4625 122.0899 122.7333 115.1753 109.4202 109.7554 110.1418 108.6916 109.136 109.6707 125.8388 108.8346 125.3253 108.1194 110.2444 110.2492 108.7145 108.7231 110.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 17 17 17 18 18 18 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 2 2 2 5 5 5 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 3 6 19 20 21 7 15 16 7 15 16 9 13 14 9 13 14 9 13 14 2 8 2 8 2 8 1 3 1 3 1 3 4 15 16 4 15 16 -0.0029 179.6067 179.9971 61.2787 -61.2712 -63.9814 176.8308 55.9879 -179.7796 61.0327 -59.8103 -178.282 -57.8546 61.0605 -57.6487 62.7787 -178.3062 60.8659 -178.7067 -59.7916 -0.9528 179.4929 -122.7002 57.7456 120.9243 -58.6299 179.3879 -1.0 58.1165 -122.2714 -59.1803 120.4318 -0.1319 119.7111 -120.716 179.4192 -60.7378 58.8351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3122 LenP2D= 10883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.20D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00134 0.00162 0.00558 0.00688 0.01193 0.01792 0.02132 0.02642 0.03724 0.03911 0.04499 0.05060 0.05298 0.05674 0.06164 0.09248 0.09441 0.09812 0.10118 0.10741 0.12711 0.13120 0.13590 0.15411 0.15956 0.15993 0.16038 0.16617 0.20292 0.22095 0.22819 0.23628 0.24839 0.25099 0.25658 0.27151 0.29521 0.29930 0.30624 0.31829 0.33514 0.33974 0.34042 0.34124 0.34146 0.34332 0.34355 0.34389 0.35137 0.37209 0.43047 0.44460 0.45622 0.50466 0.89203 0.90867 RFO step: Lambda=-4.06274881D-08. 1 2 3 0.00213744 0.00000338 0.00000000 0.00000273 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.63815 2.80454 2.38397 2.36879 2.73965 1.93222 1.92227 2.90753 2.88288 2.09875 2.09055 2.86757 2.09507 2.08490 2.88906 2.10346 2.11928 2.07632 2.08420 2.08422 2.01914 1.99665 2.05945 2.03346 1.96875 1.89481 1.95273 1.87868 1.92118 1.84152 1.95557 1.89470 1.95985 1.89123 1.90883 1.84937 2.13694 2.11056 2.03556 1.94148 1.96703 1.99803 1.87709 1.83390 1.83635 2.14514 1.93131 2.20653 1.82808 1.92408 1.92401 1.94087 1.94133 1.90471 0.02826 -3.09239 3.13049 1.04112 -1.06282 -0.27488 -2.38465 1.80061 -2.76673 1.40668 -0.69125 -2.74780 -0.65984 1.37899 -0.66725 1.42071 -2.82364 1.35793 -2.83729 -0.79846 0.41798 -2.74092 -1.67190 1.45238 2.61255 -0.54636 -2.78698 0.37646 1.40621 -1.71353 -0.60219 2.56125 0.21175 2.37355 -1.95957 -2.91281 -0.75101 1.19906 0.00004 0.00005 0.00004 -0.00007 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00015 0.00006 -0.00003 -0.00005 -0.00001 -0.00003 0.00011 0.00009 -0.00008 -0.00002 -0.00013 -0.00002 0.00004 -0.00029 0.00006 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00013 0.00024 0.00018 -0.00026 -0.00001 -0.00004 0.00024 -0.00001 0.00012 0.00012 0.00004 -0.00019 0.00009 -0.00002 -0.00005 -0.00017 -0.00001 0.00017 0.00009 -0.00002 0.00003 -0.00003 0.00015 -0.00021 -0.00001 -0.00009 0.00010 -0.00006 -0.00002 -0.00006 0.00007 0.00002 0.00004 -0.00019 -0.00029 -0.00049 -0.00053 -0.00053 0.00011 0.00011 0.00038 -0.00075 -0.00076 -0.00048 -0.00198 -0.00176 -0.00191 -0.00186 -0.00164 -0.00178 -0.00174 -0.00152 -0.00167 0.00106 0.00108 0.00108 0.00109 0.00081 0.00083 -0.00285 -0.00295 -0.00304 -0.00314 -0.00302 -0.00312 -0.00062 -0.00061 -0.00079 -0.00063 -0.00063 -0.00081 0.00003 0.00008 0.00002 -0.00007 -0.00008 -0.00007 -0.00004 0.00003 -0.00001 -0.00004 0.00000 0.00005 -0.00001 -0.00003 0.00005 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00016 0.00024 0.00030 0.00002 0.00004 -0.00002 -0.00007 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00002 0.00004 0.00000 -0.00006 0.00006 -0.00004 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00008 0.00018 0.00022 -0.00073 -0.00069 -0.00079 -0.00002 -0.00013 -0.00010 -0.00117 -0.00128 -0.00125 0.00000 -0.00003 0.00000 -0.00005 -0.00007 -0.00004 -0.00002 -0.00004 -0.00001 -0.00055 -0.00055 -0.00057 -0.00057 -0.00055 -0.00055 0.00027 0.00031 0.00030 0.00034 0.00025 0.00029 0.00007 0.00014 0.00016 0.00008 0.00015 0.00017 0.00015 0.00023 0.00009 -0.00010 -0.00013 -0.00008 -0.00007 0.00014 0.00008 -0.00012 -0.00002 -0.00008 -0.00002 0.00001 -0.00024 0.00003 0.00004 -0.00001 -0.00004 -0.00002 -0.00008 0.00029 0.00048 0.00048 -0.00023 0.00003 -0.00006 0.00017 0.00000 0.00013 0.00009 0.00004 -0.00020 0.00009 0.00001 -0.00002 -0.00018 -0.00001 0.00019 0.00012 -0.00002 -0.00004 0.00003 0.00010 -0.00020 0.00002 -0.00014 0.00012 -0.00004 -0.00003 -0.00005 0.00004 -0.00004 0.00012 -0.00001 -0.00007 -0.00122 -0.00122 -0.00132 0.00009 -0.00002 0.00029 -0.00192 -0.00203 -0.00173 -0.00199 -0.00179 -0.00191 -0.00190 -0.00171 -0.00183 -0.00176 -0.00157 -0.00168 0.00052 0.00053 0.00051 0.00052 0.00027 0.00028 -0.00258 -0.00264 -0.00274 -0.00280 -0.00277 -0.00283 -0.00054 -0.00047 -0.00063 -0.00055 -0.00048 -0.00064 2.63830 2.80477 2.38406 2.36869 2.73952 1.93213 1.92220 2.90767 2.88296 2.09863 2.09053 2.86748 2.09505 2.08491 2.88882 2.10349 2.11932 2.07631 2.08417 2.08420 2.01906 1.99694 2.05993 2.03394 1.96852 1.89484 1.95267 1.87885 1.92118 1.84165 1.95565 1.89474 1.95965 1.89132 1.90883 1.84935 2.13676 2.11055 2.03575 1.94160 1.96701 1.99799 1.87712 1.83401 1.83615 2.14516 1.93117 2.20665 1.82804 1.92405 1.92396 1.94091 1.94129 1.90483 0.02825 -3.09247 3.12928 1.03991 -1.06414 -0.27479 -2.38467 1.80089 -2.76865 1.40465 -0.69297 -2.74979 -0.66163 1.37708 -0.66915 1.41900 -2.82547 1.35617 -2.83886 -0.80014 0.41849 -2.74040 -1.67140 1.45290 2.61281 -0.54608 -2.78956 0.37382 1.40347 -1.71633 -0.60496 2.55842 0.21121 2.37308 -1.96020 -2.91336 -0.75149 1.19841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.007537 0.002137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108026e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 8 8 10 10 10 9 10 7 9 8 17 18 6 7 11 12 9 13 14 8 15 16 19 20 21 1.396 1.4841 1.2615 1.2535 1.4498 1.0225 1.0172 1.5386 1.5256 1.1106 1.1063 1.5175 1.1087 1.1033 1.5288 1.1131 1.1215 1.0987 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 17 6 6 6 7 7 11 5 5 5 9 9 13 2 2 5 4 4 4 7 7 15 1 1 3 1 1 1 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 17 18 18 7 11 12 11 12 12 9 13 14 13 14 14 5 8 8 7 15 16 15 16 16 3 6 6 19 20 21 20 21 21 115.6884 114.3996 117.998 116.5087 112.8013 108.5646 111.883 107.6405 110.0757 105.5114 112.0457 108.5584 112.2912 108.3593 109.3676 105.9613 122.4378 120.9259 116.6288 111.2383 112.7027 114.4788 107.5492 105.075 105.2151 122.9072 110.6559 126.4246 104.7414 110.2418 110.2376 111.2037 111.2298 109.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 17 17 17 18 18 18 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 2 2 2 5 5 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 3 6 19 20 21 7 15 16 7 15 16 9 13 14 9 13 14 9 13 14 2 8 2 8 2 8 1 3 1 3 1 3 4 15 16 4 15 1.6192 -177.1809 179.364 59.652 -60.8953 -15.7494 -136.6306 103.1671 -158.522 80.5968 -39.6055 -157.4375 -37.8062 79.0102 -38.2306 81.4007 -161.7829 77.8038 -162.5649 -45.7485 23.9484 -157.0434 -95.793 83.2152 149.6879 -31.3039 -159.6822 21.5698 80.57 -98.1781 -34.5031 146.7488 12.1326 135.9944 -112.2749 -166.8916 -43.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.026626 0.000000 2.306886 5.037932 0.000000 7.319336 2.688189 6.629674 0.000000 3.710830 2.414136 2.840549 3.820411 0.000000 2.343928 2.808408 2.434872 4.975989 1.526161 0.000000 4.894004 1.230210 4.355738 2.427152 1.524011 2.550435 0.000000 6.235396 2.415776 5.282435 1.455562 2.567845 3.925077 1.517692 0.000000 1.366592 4.312063 1.223311 6.303703 2.530959 1.513569 3.897764 5.098412 0.000000 1.431200 6.429432 2.715481 8.626322 4.893860 3.678191 6.202328 7.459292 2.366333 0.000000 4.010507 3.108448 2.774599 4.107903 1.096207 2.159131 2.131689 2.777936 2.762372 5.041839 0.000000 4.032836 3.101062 2.807052 4.108732 1.096076 2.159160 2.133739 2.787234 2.787512 5.069432 1.773242 0.000000 2.569700 2.742931 3.123109 5.085714 2.156900 1.096340 2.781563 4.205012 2.126892 3.929321 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-0.06796 0.02180 -0.01423 -0.03406 0.00776 0.10622 -0.14122 0.00661 0.00397 -0.00087 -0.00998 0.13977 -0.17487 0.28203 -0.35617 -0.74128 0.89021 0.26333 -0.05443 -0.10026 0.78521 -0.13339 0.53098 -1.45606 -0.49947 -0.41764 -0.23784 0.61566 0.14969 -0.34757 -0.09087 0.15964 -0.17878 0.18492 0.21621 -0.19373 0.20720 -0.02580 0.13653 -0.21304 0.19320 0.05736 -0.09129 -0.06228 -0.24167 -0.33190 -0.08616 -0.09687 0.12652 -0.10437 0.18579 0.07315 -0.15651 -0.02808 -0.50532 -0.43219 0.08866 0.42299 -0.46815 -0.00302 0.33197 -1.11933 -0.38003 0.63344 -0.65189 -0.18679 0.08279 0.15394 -0.24494 0.39367 -1.55098 -0.97171 -0.98823 0.58100 0.23444 0.42510 -0.03016 -0.24158 -0.21849 0.10357 0.34630 -0.23949 0.35103 0.01569 -0.04048 -0.17362 -0.01230 -0.01135 0.01074 -0.00094 0.05977 -0.00919 -0.01395 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13232 0.85933 0.95015 0.87088 0.99341 1.19366 1.26508 0.12105 0.37471 0.46725 1.13251 0.85917 0.97802 0.85483 1.35624 1.08594 0.94033 0.43280 0.19802 0.34307 1.13248 0.85920 0.97504 0.84059 1.31355 1.07280 1.01362 0.43203 0.20690 0.37399 1.15942 0.83096 0.84977 0.78803 0.90672 1.03274 1.11784 0.14664 0.27428 0.41008 1.17420 0.81417 0.72554 0.62943 0.86400 0.90871 0.93394 0.07073 0.13029 0.24311 1.17418 0.81418 0.72628 0.63193 0.84571 0.91249 0.95140 0.07495 0.12459 0.24257 1.17463 0.81386 0.79390 0.33087 0.94102 0.87112 0.64865 0.04545 0.01614 0.14817 1.17423 0.81418 0.73382 0.63445 0.83151 0.90111 0.94847 0.07029 0.14603 0.25529 1.17458 0.81396 0.80435 0.23170 0.88857 0.85161 0.72331 0.04552 0.07088 0.17506 1.17427 0.81435 0.75070 0.65779 0.72515 0.95946 0.98516 0.07706 0.18478 0.19765 0.51037 0.24094 0.51088 0.24364 0.50835 0.22534 0.50889 0.22953 0.51423 0.23805 0.51786 0.26356 0.50784 0.22361 0.51173 0.22513 0.51583 0.24497 0.51440 0.24638 0.51451 0.24698 0.7462 -2.1817 1.4353 2.7160 -46.4026 -68.2846 -56.5783 14.5947 -6.9613 1.3654 10.6859 -11.1961 0.5102 14.5947 -6.9613 1.3654 38.1320 5.0619 -0.3528 -6.2593 -25.3987 30.6922 1.8844 0.3781 -0.6081 -5.7285 -2270.7868 -313.3300 -79.9131 154.2321 -139.1844 6.8176 0.4488 1.2526 0.8041 -552.9561 -473.8936 -57.3756 24.4312 1.4753 -9.8259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156216 0.000000 2.328450 4.835380 0.000000 7.399853 2.727710 6.603821 0.000000 3.732156 2.446099 2.904666 3.843272 0.000000 2.397120 2.866464 2.476448 5.005247 1.538599 0.000000 4.944111 1.261542 4.303357 2.458641 1.525555 2.552228 0.000000 6.260869 2.431297 5.408540 1.449761 2.599106 3.915210 1.528827 0.000000 1.396049 4.243714 1.253510 6.297409 2.534290 1.517451 3.859524 5.126824 0.000000 1.484100 6.518621 2.735477 8.717516 4.952837 3.771883 6.265530 7.541717 2.438797 0.000000 3.982106 2.987762 2.492217 4.181731 1.110611 2.165367 2.141885 3.022447 2.611615 4.975043 0.000000 4.057246 3.284795 3.254991 4.106578 1.106271 2.204523 2.170203 2.689165 2.962245 5.205169 1.764779 0.000000 2.815784 2.438453 3.040310 4.971361 2.163848 1.108666 2.628765 4.144778 2.142800 4.154439 2.631044 3.086191 0.000000 2.488615 3.257979 3.280389 5.309698 2.207327 1.103281 2.994386 4.224948 2.151812 3.950705 3.087318 2.499500 1.766093 0.000000 6.430189 3.203726 5.201422 2.141600 2.713591 4.216953 2.145355 1.113105 5.175806 7.575703 2.773734 2.656913 4.573807 4.686533 0.000000 6.308526 3.054075 5.695100 2.169536 2.868962 4.070175 2.118220 1.121473 5.299280 7.616542 3.531781 2.583423 4.485827 4.110948 1.775367 0.000000 7.300401 2.259311 6.708909 1.022485 4.010744 4.923264 2.495754 2.090933 6.287997 8.657272 4.411823 4.478449 4.677890 5.207531 2.934234 2.793319 0.000000 8.272913 3.681628 7.488122 1.017223 4.688756 5.887021 3.372713 2.126298 7.186251 9.599950 5.052974 4.784778 5.917686 6.098534 2.667341 2.481416 1.734554 0.000000 2.059040 7.159187 3.800073 9.458338 5.766542 4.453924 7.002432 8.310783 3.316116 1.098741 5.918116 5.999119 4.756291 4.415606 8.440007 8.314425 9.337812 10.328776 0.000000 2.133448 6.647116 2.722970 8.901023 5.223560 4.109574 6.479566 7.801326 2.728204 1.102912 5.052191 5.635539 4.294405 4.521571 7.780454 8.026412 8.801203 9.831492 1.816656 0.000000 2.133403 6.967266 2.719963 8.925987 5.085648 4.145235 6.521474 7.652373 2.737122 1.102922 5.037765 5.135287 4.745968 4.324501 7.561687 7.659934 8.989578 9.760887 1.816947 1.797277 0.000000 4.7455491 0.4399214 0.4210953 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3117 LenP2D= 10840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.45D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.726699039704 -514.810170281751 -0.083471242048 -514.907429804381 -0.097259522629 -514.345899377076 0.561530427305 -514.944323476854 -0.598424099779 -514.996416197264 -0.052092720409 -514.999558541039 -0.003142343776 -514.999775518594 -0.000216977555 -514.999807491468 -0.000031972874 -514.999810248013 -0.000002756545 -514.999951641892 -0.000141393879 -514.999951702759 -0.000000060867 -514.999951707526 -0.000000004767 -514.999951721720 -0.000000014194 -514.999951727694 -0.000000005973 -514.999951727740 -0.000000000046 -514.999951727753 -0.000000000013 -514.999951727748 0.000000000005 -514.999951728 18 5.132859319271e+02 -2.249461080265e+03 6.994272602171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190171. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93593359e-01 -8.58333204e-01 5.64703083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002724532 0.018853059 -0.000126125 -0.005860605 0.037253407 0.002763495 0.014563383 -0.042027208 -0.000389273 -0.015317765 -0.002151566 0.000250887 0.000090281 0.003464682 -0.000821984 -0.003749350 -0.003139358 -0.000839739 0.016400198 -0.029314975 -0.001536687 -0.004620551 0.011503619 -0.000035493 -0.033020516 0.028459192 0.001385355 0.024322474 -0.002913427 -0.000411775 0.001229201 -0.008291878 -0.002818039 0.000936419 -0.008250192 0.002972961 -0.000289468 0.007559004 -0.000787796 0.000108162 0.007569887 0.001090581 0.002063770 -0.006563190 -0.004638484 0.011119522 -0.014470220 0.007823745 0.001324323 0.014110328 0.003013404 -0.010533279 -0.004531076 -0.006965455 -0.000570837 0.006369725 -0.000014663 0.002240966 -0.006716734 -0.002976391 0.002288203 -0.006773078 0.003061478 0.042027208 0.012031967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.017012997046 -515.017030212922 -0.000017215876 -515.017029326864 0.000000886058 -515.017030429373 -0.000001102509 -515.017030444901 -0.000000015528 -515.017030451960 -0.000000007059 -515.017030452329 -0.000000000369 -515.017030452446 -0.000000000116 -515.017030452455 -0.000000000010 -515.017030452 9 5.126492199750e+02 -2.238402852100e+03 6.943062444889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189574. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.811972 -18.768034 -18.765572 -13.969602 -10.033397 -9.998255 -9.953757 -9.939872 -9.920149 -9.918905 -1.012432 -0.963886 -0.934462 -0.800807 -0.738134 -0.680670 -0.647205 -0.594884 -0.508869 -0.484268 -0.470413 -0.450564 -0.437870 -0.425228 -0.417224 -0.405590 -0.397400 -0.387750 -0.367788 -0.354008 -0.350441 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85926 0.95418 0.88991 0.97179 1.21073 1.22813 0.15239 0.42109 0.44474 1.13255 0.85916 0.97620 0.87182 1.33413 1.05729 0.97417 0.45508 0.23233 0.34287 1.13254 0.85916 0.97667 0.85576 1.30298 1.04247 1.03030 0.44473 0.27984 0.32263 1.15914 0.83144 0.81786 0.73618 0.91442 1.01772 1.19041 0.16334 0.28159 0.50646 1.17423 0.81420 0.72393 0.65486 0.85627 0.89944 0.93735 0.06296 0.15033 0.23478 1.17421 0.81421 0.72461 0.65237 0.84147 0.91105 0.94559 0.06811 0.14307 0.22325 1.17470 0.81390 0.79630 0.34269 0.93812 0.83203 0.66192 0.04150 0.01928 0.14940 1.17429 0.81426 0.73241 0.63268 0.82208 0.91468 0.91471 0.06851 0.16512 0.18501 1.17469 0.81398 0.80801 0.25016 0.87346 0.79202 0.75705 0.03680 0.10393 0.14002 1.17437 0.81434 0.75179 0.67269 0.69994 0.96372 0.96525 0.08109 0.18871 0.19244 0.49848 0.22391 0.50984 0.25350 0.49864 0.21667 0.50759 0.23948 0.50904 0.25396 0.50449 0.28369 0.48781 0.19460 0.50079 0.21740 0.51299 0.25168 0.50975 0.24701 0.50995 0.24855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.264660 -0.235582 -0.247079 -0.618550 -0.508357 -0.497941 0.230176 -0.423737 0.249882 -0.504325 0.277608 0.236651 0.284690 0.252934 0.236997 0.211820 0.317591 0.281813 0.235330 0.243239 0.241501 0.00000 3.28039375e-01 -3.30554380e-01 1.08598336e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8338 -0.8402 2.7603 3.0034 -46.4374 -64.0785 -61.7624 5.9897 -5.5848 -3.2047 10.9887 -6.6524 -4.3363 5.9897 -5.5848 -3.2047 41.4248 5.9801 15.2200 -2.7163 7.9185 34.1327 3.6402 4.9295 8.4169 -3.3643 -2247.9216 -258.9069 -133.5335 -39.0851 -111.7893 -40.7453 -7.7750 -1.1326 -9.4755 -530.1637 -529.6734 -66.1805 -43.0573 6.4482 -12.2697 0 -515.0170305 7.947E-9 2.731E-5 8.1698667,-4.9459153,-3.2239514,4.453165,-4.1521629,-2.3826314 C01 [X(C6H11N1O3)] 0.3280394 -0.3305544 1.0859834 @ -0.000026324 0.000032657 0.000042107 0.000007393 0.000036005 -0.000009409 -0.000008896 0.000058177 0.000041086 -0.000016375 0.000019967 0.000058940 -0.000000288 -0.000041376 -0.000030156 0.000036772 0.000029824 0.000014106 -0.000033386 -0.000061730 0.000033323 0.000027615 0.000044181 -0.000033287 -0.000021445 -0.000073776 -0.000074829 0.000047144 -0.000021382 -0.000035134 0.000000302 0.000021130 0.000007151 -0.000005325 0.000004088 0.000002336 -0.000003289 0.000001153 -0.000000731 -0.000002467 -0.000015930 0.000003306 -0.000002577 -0.000003393 -0.000000751 -0.000005955 -0.000014399 -0.000001904 0.000005570 -0.000017738 -0.000002594 -0.000000260 -0.000013608 -0.000022705 0.000002676 -0.000000485 -0.000001222 -0.000003871 0.000008437 0.000005165 0.000002985 0.000008200 0.000005203 134.0691 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000157922 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31271.inp" -scrdir="/scratch/" chk=000157922-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 000157922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 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 (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| 0.000114 0.000035 0.048754 0.017424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.215170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.4303368653 122 284 122 39 39 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 21 21 21 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 0 134.0691 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156216 0.000000 2.328450 4.835380 0.000000 7.399854 2.727710 6.603821 0.000000 3.732157 2.446099 2.904666 3.843272 0.000000 2.397120 2.866465 2.476448 5.005248 1.538600 0.000000 4.944111 1.261542 4.303357 2.458641 1.525555 2.552229 0.000000 6.260869 2.431297 5.408540 1.449761 2.599105 3.915209 1.528826 0.000000 1.396049 4.243713 1.253511 6.297410 2.534290 1.517451 3.859524 5.126823 0.000000 1.484100 6.518621 2.735478 8.717517 4.952838 3.771883 6.265531 7.541717 2.438797 0.000000 3.982107 2.987761 2.492217 4.181731 1.110611 2.165367 2.141884 3.022446 2.611615 4.975043 0.000000 4.057247 3.284795 3.254991 4.106579 1.106271 2.204523 2.170203 2.689165 2.962245 5.205169 1.764779 0.000000 2.815784 2.438452 3.040310 4.971362 2.163848 1.108666 2.628765 4.144777 2.142800 4.154439 2.631044 3.086191 0.000000 2.488615 3.257980 3.280389 5.309699 2.207328 1.103281 2.994386 4.224948 2.151812 3.950706 3.087319 2.499501 1.766093 0.000000 6.430190 3.203726 5.201422 2.141600 2.713591 4.216954 2.145355 1.113106 5.175806 7.575703 2.773734 2.656913 4.573807 4.686534 0.000000 6.308526 3.054074 5.695100 2.169536 2.868961 4.070175 2.118220 1.121473 5.299280 7.616542 3.531781 2.583423 4.485826 4.110948 1.775367 0.000000 7.300401 2.259310 6.708909 1.022485 4.010744 4.923265 2.495754 2.090933 6.287997 8.657272 4.411823 4.478449 4.677890 5.207531 2.934234 2.793319 0.000000 8.272913 3.681628 7.488122 1.017222 4.688756 5.887021 3.372713 2.126299 7.186251 9.599950 5.052974 4.784778 5.917686 6.098534 2.667341 2.481416 1.734554 0.000000 2.059040 7.159188 3.800074 9.458339 5.766543 4.453924 7.002433 8.310783 3.316116 1.098741 5.918117 5.999119 4.756291 4.415606 8.440008 8.314426 9.337813 10.328777 0.000000 2.133448 6.647116 2.722971 8.901024 5.223561 4.109574 6.479566 7.801326 2.728205 1.102913 5.052192 5.635540 4.294405 4.521572 7.780455 8.026413 8.801203 9.831493 1.816657 0.000000 2.133403 6.967265 2.719963 8.925987 5.085647 4.145234 6.521474 7.652372 2.737122 1.102922 5.037765 5.135287 4.745968 4.324501 7.561687 7.659934 8.989578 9.760887 1.816947 1.797277 0.000000 C6H11NO3 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 0 134.0691 AuxInfo=1/0/N:10,5,6,8,7,9,4,2,3,1/CRV:5.3,6.3,8.1,9.1/rA:21OO1O1NCCC3CC3CHHHHHHHHHHH/rB:;;;;s5;s2s5;s4s7;s1s3s6;s1;s5;s5;s6;s6;s8;s8;s4;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 4.7455489 0.4399213 0.4210953 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= 3403 NPrTT= 17263 LenC2= 3117 LenP2D= 10840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.45D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.751169124626 -514.826220739964 -0.075051615338 -514.904197402861 -0.077976662897 -514.399776188433 0.504421214428 -514.974522300588 -0.574746112155 -515.009169884583 -0.034647583995 -515.016703251538 -0.007533366955 -515.016986803983 -0.000283552445 -515.016997488216 -0.000010684234 -515.017000111976 -0.000002623760 -515.017018592315 -0.000018480339 -515.017018611187 -0.000000018872 -515.017018621969 -0.000000010782 -515.017018646364 -0.000000024395 -515.017018648158 -0.000000001794 -515.017018648342 -0.000000000184 -515.017018648354 -0.000000000012 -515.017018648369 -0.000000000015 -515.017018648 18 5.126492543949e+02 -2.238402871022e+03 6.943062611134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29189778. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29181928. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.08D+02 4.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 7.64D+01 2.10D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 1.42D-01 3.41D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 8.20D-05 1.36D-03. 33 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 4.50D-09 6.02D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 2.55D-13 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.83D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.016 2.046 73.792 -0.124 2.037 59.790 141.172 1.818 152.278 -2.435 1.359 105.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.900S 2017-08-30T22:00:12.000+02:00 -18.81197 -18.76803 -18.76557 -13.96959 -10.03340 -9.99826 -9.95376 -9.93987 -9.92015 -9.91891 -1.01243 -0.96389 -0.93446 -0.80081 -0.73813 -0.68067 -0.64720 -0.59488 -0.50887 -0.48427 -0.47041 -0.45057 -0.43787 -0.42523 -0.41722 -0.40559 -0.39740 -0.38775 -0.36779 -0.35401 -0.35044 -0.33795 -0.32000 -0.30845 -0.30612 -0.26231 -0.23396 -0.21653 -0.17481 -0.07090 -0.04810 0.03837 0.07081 0.07732 0.08731 0.10374 0.13025 0.13536 0.13748 0.15407 0.16126 0.16415 0.16573 0.17408 0.17777 0.19004 0.19798 0.20595 0.22541 0.23143 0.24652 0.26649 0.27829 0.28451 0.30388 0.31026 0.32191 0.33972 0.35654 0.37862 0.38550 0.39661 0.42021 0.44027 0.46120 0.46912 0.50035 0.50692 0.51385 0.56464 0.57056 0.62367 0.63546 0.68286 0.69838 0.75238 0.76501 0.79176 0.81651 0.82327 0.84161 0.85446 0.86129 0.88654 0.93753 0.95375 0.97080 0.99450 1.02869 1.03294 1.04353 1.07725 1.08890 1.10409 1.14013 1.24564 1.26383 1.37964 1.40666 1.62399 1.64065 1.70949 22.35952 22.43308 22.50001 22.58992 22.59673 22.65820 31.46523 41.49338 41.51870 41.53609 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 O O O N C C C C C C H H H H H H H H H H H -0.264652 -0.235581 -0.247080 -0.618557 -0.508379 -0.497957 0.230174 -0.423717 0.249881 -0.504336 0.277603 0.236665 0.284695 0.252945 0.237005 0.211821 0.317585 0.281808 0.235331 0.243239 0.241508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.264652 -0.235581 -0.247080 -0.019165 0.005889 0.039684 0.230174 0.025109 0.249881 0.215741 0.00000 -3.11517415e-01 2.19020526e-01 1.11852284e+00 1.13016309e+02 2.04642448e+00 7.37924550e+01 -1.23899263e-01 2.03710242e+00 5.97903596e+01 -13.5250 -8.0847 -2.5345 -0.0005 -0.0004 0.0007 31.4206 41.8584 56.5760 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 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