Gaussian 09 GINC-KIMIK2025 CBGUSER 000078501 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.05109999999999 0 1 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7285.inp" -scrdir="/scratch/" chk=000078501.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 000078501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 6 17 7 18 9 19 9 6 7 8 9 10 11 12 13 14 15 16 1.4233 0.972 1.4241 0.9718 1.3577 0.9809 1.2259 1.5431 1.55 1.5388 1.5377 1.0956 1.0954 1.0962 1.0954 1.096 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 5 5 5 14 14 15 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 18 19 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 4 5 5 107.826 107.7057 111.8844 109.0801 109.9295 109.4205 109.4833 109.3661 109.5458 110.666 108.0141 107.6436 111.9603 110.7685 107.6198 111.9975 108.1262 107.1435 111.1662 110.9108 107.2815 111.4574 111.9162 111.1127 106.449 107.719 107.9526 121.7203 113.8953 124.3833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 10 11 5 12 13 4 5 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 3 4 3 4 3 4 67.5749 -55.3093 -171.2502 74.0397 -48.7805 -164.127 -0.1641 -179.7939 -179.009 -58.4473 61.6836 60.9371 -178.5012 -58.3703 -59.4056 61.1562 -178.713 -179.3235 -58.2438 61.0283 -58.9949 62.0848 -178.6431 61.0394 -177.8809 -58.6088 -57.9483 -177.0319 62.2046 -177.7573 63.1592 -57.6043 62.3185 -56.7651 -177.5286 -59.8007 120.5809 59.6266 -119.9918 179.6226 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00231 0.00272 0.00460 0.00783 0.01136 0.02212 0.04237 0.04633 0.04806 0.05201 0.05371 0.05473 0.05651 0.05704 0.06034 0.06145 0.11804 0.11936 0.13794 0.14104 0.14750 0.14961 0.15197 0.15985 0.16055 0.16136 0.16373 0.17606 0.21290 0.22520 0.23410 0.27041 0.27600 0.28792 0.29873 0.29984 0.34072 0.34106 0.34141 0.34181 0.34208 0.34428 0.38729 0.40928 0.43477 0.50034 0.51569 0.52700 0.53381 0.91341 RFO step: Lambda=-1.89144903D-07. 1 2 3 0.00195547 0.00000535 0.00000000 0.00000518 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.76567 1.87474 2.75510 1.87128 2.67752 1.88162 2.35286 2.94680 2.96343 2.92330 2.89013 2.09455 2.08519 2.10238 2.08411 2.08547 2.08576 2.09006 1.87358 1.91518 1.89862 1.87241 1.92897 1.93851 1.93851 1.88377 1.90135 1.96838 1.93524 1.83302 1.92200 1.89782 1.90423 1.99412 1.94455 1.82532 1.87448 1.92438 1.89966 1.91510 1.95076 1.92303 1.87534 1.88655 1.91140 2.11243 1.95196 2.21860 1.30686 -0.85780 -2.91233 0.99414 -1.13410 3.09972 0.06521 -3.05684 -2.94323 -0.77129 1.31430 1.22413 -2.88712 -0.80153 -0.88836 1.28358 -2.91402 3.12383 -0.99313 1.07427 -1.04955 1.11668 -3.09910 1.03362 -3.08334 -1.01594 -0.85089 -2.92946 1.22429 -2.92704 1.27758 -0.85185 1.28352 -0.79504 -2.92447 -0.53676 2.62583 1.51119 -1.60940 -2.66541 0.49718 -0.00004 0.00000 -0.00008 0.00001 0.00006 0.00001 0.00003 -0.00003 0.00004 0.00002 0.00009 0.00010 0.00002 0.00008 0.00005 0.00002 0.00003 0.00005 -0.00007 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00022 -0.00005 -0.00042 -0.00001 0.00002 0.00018 -0.00004 -0.00022 -0.00006 -0.00001 -0.00002 -0.00006 0.00000 0.00005 -0.00001 0.00001 0.00004 -0.00001 0.00030 -0.00023 0.00005 -0.00008 0.00014 0.00006 0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00016 0.00012 -0.00002 0.00004 -0.00012 0.00020 -0.00014 0.00003 0.00017 0.00000 0.00005 -0.00018 -0.00003 0.00000 0.00012 -0.00014 0.00002 0.00112 0.00109 0.00094 0.00437 0.00409 0.00411 -0.00002 0.00022 0.00173 0.00175 0.00181 0.00168 0.00170 0.00176 0.00162 0.00164 0.00170 0.00021 0.00040 0.00047 0.00020 0.00039 0.00046 0.00039 0.00059 0.00066 -0.00165 -0.00153 -0.00156 -0.00148 -0.00136 -0.00139 -0.00168 -0.00155 -0.00158 -0.00312 -0.00286 -0.00341 -0.00315 -0.00317 -0.00291 -0.00001 0.00002 -0.00019 0.00002 0.00020 -0.00003 -0.00003 -0.00009 0.00010 0.00003 0.00014 0.00017 0.00003 0.00015 0.00006 0.00000 0.00004 0.00008 -0.00019 -0.00005 0.00010 0.00010 0.00002 -0.00026 -0.00001 0.00001 0.00012 -0.00022 0.00025 -0.00007 0.00009 0.00020 -0.00027 0.00003 0.00024 -0.00019 -0.00003 0.00012 -0.00018 0.00008 -0.00017 0.00003 0.00005 -0.00002 0.00003 0.00012 -0.00022 0.00009 0.00033 0.00018 0.00041 0.00215 0.00199 0.00219 -0.00048 -0.00008 -0.00044 -0.00020 -0.00034 -0.00051 -0.00027 -0.00042 -0.00050 -0.00026 -0.00041 0.00042 0.00073 0.00056 0.00051 0.00082 0.00065 0.00066 0.00096 0.00079 0.00046 0.00045 0.00050 0.00032 0.00031 0.00036 0.00023 0.00022 0.00027 -0.00031 0.00012 -0.00032 0.00011 -0.00026 0.00018 -0.00001 -0.00005 0.00004 -0.00003 -0.00022 -0.00004 -0.00002 0.00009 0.00007 -0.00018 0.00008 0.00016 0.00001 0.00009 0.00005 0.00005 0.00003 0.00009 -0.00015 -0.00006 0.00040 -0.00013 0.00007 -0.00033 0.00013 0.00007 0.00018 -0.00019 0.00024 -0.00007 0.00010 0.00004 -0.00014 0.00002 0.00028 -0.00031 0.00016 -0.00003 -0.00015 0.00025 -0.00017 0.00008 -0.00014 -0.00005 0.00003 0.00023 -0.00036 0.00012 0.00144 0.00127 0.00135 0.00653 0.00608 0.00629 -0.00050 0.00014 0.00130 0.00155 0.00147 0.00117 0.00143 0.00134 0.00112 0.00138 0.00129 0.00063 0.00113 0.00103 0.00071 0.00121 0.00111 0.00105 0.00155 0.00145 -0.00120 -0.00108 -0.00106 -0.00117 -0.00105 -0.00103 -0.00144 -0.00133 -0.00131 -0.00343 -0.00274 -0.00373 -0.00304 -0.00343 -0.00274 2.76566 1.87469 2.75514 1.87125 2.67730 1.88158 2.35285 2.94689 2.96350 2.92311 2.89021 2.09471 2.08519 2.10247 2.08416 2.08552 2.08579 2.09015 1.87342 1.91511 1.89902 1.87228 1.92904 1.93817 1.93865 1.88384 1.90152 1.96819 1.93549 1.83295 1.92210 1.89786 1.90409 1.99414 1.94484 1.82501 1.87465 1.92436 1.89951 1.91534 1.95059 1.92310 1.87520 1.88650 1.91143 2.11266 1.95160 2.21872 1.30830 -0.85653 -2.91098 1.00067 -1.12803 3.10602 0.06471 -3.05670 -2.94193 -0.76974 1.31577 1.22530 -2.88569 -0.80019 -0.88723 1.28496 -2.91272 3.12445 -0.99200 1.07530 -1.04884 1.11789 -3.09799 1.03467 -3.08179 -1.01449 -0.85209 -2.93054 1.22324 -2.92821 1.27653 -0.85288 1.28208 -0.79637 -2.92578 -0.54019 2.62309 1.50746 -1.61244 -2.66884 0.49444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000031 0.009651 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.767248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 6 17 7 18 9 19 9 6 7 8 9 10 11 12 13 14 15 16 1.4635 0.9921 1.4579 0.9902 1.4169 0.9957 1.2451 1.5594 1.5682 1.5469 1.5294 1.1084 1.1034 1.1125 1.1029 1.1036 1.1037 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 9 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 5 5 5 14 14 15 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 18 19 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 4 5 5 107.348 109.7315 108.7827 107.2809 110.5221 111.0682 111.0687 107.9322 108.9391 112.78 110.8813 105.0242 110.1223 108.7371 109.1043 114.2548 111.4148 104.5832 107.3999 110.259 108.8425 109.7269 111.7703 110.1815 107.4491 108.0915 109.515 121.0331 111.8393 127.1167 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 18 18 18 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 10 11 5 12 13 4 5 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 3 4 3 4 3 74.8775 -49.1483 -166.8641 56.9602 -64.9794 177.6011 3.7361 -175.1442 -168.6345 -44.1916 75.3037 70.1374 -165.4196 -45.9244 -50.899 73.5439 -166.9608 178.982 -56.9021 61.5511 -60.1347 63.9812 -177.5656 59.2218 -176.6623 -58.209 -48.7527 -167.8455 70.1469 -167.7071 73.2001 -48.8075 73.5405 -45.5523 -167.5599 -30.7541 150.449 86.585 -92.2119 -152.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.05109999999999 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.901732 0.000000 3.434608 3.477138 0.000000 3.515228 3.556596 2.257513 0.000000 2.440777 2.466600 2.428828 2.448708 0.000000 1.423310 3.797141 2.933485 3.487683 1.543145 0.000000 3.786009 1.424054 2.934648 3.488580 1.550033 2.519462 0.000000 2.932478 2.935527 3.743919 2.779578 1.538819 2.523510 2.522234 0.000000 2.906468 2.952673 1.357729 1.225866 1.537671 2.514689 2.519473 2.513099 0.000000 2.047131 4.105590 2.666980 3.910320 2.201422 1.095639 2.769481 3.493125 2.790305 0.000000 2.042288 4.097992 3.948760 4.408220 2.186345 1.095440 2.777898 2.760481 3.477016 1.768337 0.000000 4.088562 2.049606 3.935513 4.425351 2.198017 2.757978 1.096195 2.794295 3.484810 3.088468 2.564974 0.000000 4.089827 2.036558 2.628694 3.873035 2.194231 2.776413 1.095441 3.484710 2.758997 2.576049 3.148153 1.764959 0.000000 2.602421 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0.28883 0.03723 0.20235 0.16431 -0.07934 -0.32375 0.50519 -0.07011 0.00120 0.05269 -0.05754 0.11835 -0.12264 -0.09389 0.02503 -0.07206 -0.02913 -0.05364 -0.19311 0.36456 -0.40300 0.56555 -1.33845 -0.98703 0.47825 -0.43724 0.43463 0.91968 -0.32539 0.53233 0.16699 -0.24804 0.27205 0.03401 0.36143 0.73865 -0.19440 0.23057 0.35584 -0.01973 -0.21160 -0.19984 -0.11391 -0.00932 0.01615 -0.00643 0.03427 0.01805 -0.01219 -0.03179 0.01666 -0.00580 0.00036 -0.00004 -0.00002 -0.00004 0.00036 -0.00005 -0.00005 0.00003 0.00007 0.09390 -0.06266 -0.06199 0.00575 -0.04350 0.07415 0.08205 0.14253 0.14421 -0.03804 0.00428 0.00273 -0.00422 -0.07606 -0.03489 0.06027 -0.00943 0.05953 -0.07673 0.03135 0.08168 0.00187 -0.00486 0.00166 -0.00093 0.00740 -0.00023 -0.00352 0.12340 0.13316 -0.08684 0.03983 -0.00810 -0.03427 0.01859 -0.01506 0.03520 0.00154 0.03595 -0.06810 -0.01034 -0.01831 0.03832 -0.01028 -0.07371 -0.06053 -0.01278 0.01119 0.00725 0.00352 0.01198 -0.04423 -0.02166 -0.02286 -0.08240 -0.04140 0.12893 0.11280 0.09757 -0.00142 -0.09213 -0.20049 0.13918 0.17048 0.02614 -0.09139 0.19529 -0.15129 0.23279 -0.52678 -0.30889 0.18397 0.09347 -0.26393 -0.28520 0.55585 -0.04223 -0.19994 -0.33391 -0.24947 -0.23385 0.56877 0.37676 -0.17234 0.12974 0.01568 -0.24265 0.15773 -0.41281 -0.12681 0.25891 -0.40895 -0.00970 -0.00937 -0.00022 -0.00474 0.00237 -0.02527 0.00752 0.00136 0.01570 0.00020 -0.00004 0.00001 0.00015 -0.00061 0.00039 0.00049 0.00188 0.00049 0.00682 -0.00117 0.00665 -0.00127 -0.01811 0.02892 0.03351 0.06068 0.07808 -0.02487 0.01130 -0.00931 -0.01207 -0.03291 -0.02781 0.03068 -0.00923 0.02951 -0.06852 0.02835 0.07087 -0.00781 0.00653 0.00702 0.01980 0.02189 -0.00629 -0.00741 0.81216 0.92612 -0.64623 0.44365 -0.24450 -0.22406 0.26222 0.17601 0.38730 0.04570 0.27038 -0.31510 -0.03183 -0.20786 0.21056 -0.06816 -0.30014 -0.65090 0.08675 0.27392 -0.03815 -0.08365 0.18377 -0.30508 0.01474 0.31760 -0.11677 -0.03154 0.98711 -0.40411 0.10124 0.00832 -0.15645 0.05598 0.01606 0.00225 0.12469 0.06166 -0.52211 0.37143 -0.84375 1.08160 1.06007 -0.05997 -0.10235 0.34224 0.18088 -0.77158 -0.06987 0.70596 0.58423 0.52502 0.06505 0.54458 0.25709 -0.08139 0.27102 0.07017 -0.20632 -0.37731 0.29706 0.08519 -0.36114 0.33231 -0.01778 0.06723 0.00356 -0.03379 -0.06695 0.00370 -0.01019 -0.00371 -0.01102 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13229 0.85953 0.94467 0.89416 1.13020 1.04612 1.28997 0.37709 0.25385 0.48947 1.13229 0.85953 0.94445 0.89514 1.12711 1.23766 1.10035 0.37358 0.44911 0.29621 1.13226 0.85946 0.94833 0.87040 1.26511 1.05908 1.15852 0.51106 0.25135 0.35409 1.13249 0.85918 0.97601 0.83831 1.00579 1.24503 1.14489 0.35958 0.35084 0.28321 1.17434 0.81391 0.73353 0.48017 0.88323 0.82676 0.88967 -0.02342 0.03885 -0.00503 1.17434 0.81418 0.74054 0.63324 0.76063 0.95132 0.90246 0.06507 0.22517 0.14206 1.17435 0.81418 0.74028 0.63402 0.76287 0.93608 0.91136 0.06692 0.20761 0.16451 1.17419 0.81430 0.72173 0.70636 0.94649 0.91457 0.86835 0.27489 0.18506 0.13160 1.17460 0.81388 0.80618 0.23871 0.72036 0.92984 0.80445 0.20118 0.12886 0.06691 0.51974 0.25645 0.51912 0.25473 0.52111 0.27512 0.51794 0.23454 0.50810 0.22229 0.51236 0.25930 0.51410 0.27936 0.49895 0.14892 0.49790 0.15342 0.47541 0.13766 0.1018 -0.7781 -1.5444 1.7323 -62.7336 -46.8586 -54.9947 -7.6091 4.4975 -5.6765 -7.8713 8.0037 -0.1324 -7.6091 4.4975 -5.6765 1.0896 22.4417 -2.8296 3.7712 12.6702 8.2897 3.2412 -2.2559 -16.6522 -3.3398 -717.0973 -393.1526 -313.9907 -50.5327 30.0832 0.9929 -36.8343 -3.4927 2.8314 -176.5069 -145.8196 -131.7945 -6.2970 4.4744 -0.1638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.035399 0.000000 2.899857 3.891962 0.000000 3.914328 3.263473 2.318778 0.000000 2.518113 2.542279 2.441073 2.487454 0.000000 1.463531 3.854915 2.721536 3.699951 1.559378 0.000000 3.839623 1.457938 3.189060 3.311096 1.568180 2.518668 0.000000 3.116317 3.058676 3.719881 2.883918 1.546942 2.552649 2.568339 0.000000 2.930621 2.977186 1.416883 1.245082 1.529390 2.546632 2.505014 2.503561 0.000000 2.127637 4.025364 2.621137 4.153665 2.202139 1.108391 2.623345 3.502257 2.912192 0.000000 2.048595 4.207052 3.815448 4.542616 2.180521 1.103433 2.864090 2.667830 3.479053 1.801850 0.000000 4.106027 2.132544 4.105977 4.293381 2.177234 2.684524 1.112530 2.811237 3.457434 2.820885 2.585735 0.000000 4.062796 2.037544 2.922750 3.651553 2.207537 2.764732 1.102864 3.524130 2.731761 2.413915 3.289055 1.801825 0.000000 2.717922 4.116327 3.925034 3.182889 2.182522 2.700587 3.515298 1.103584 2.855946 3.774794 2.801574 3.738636 4.357732 0.000000 4.027349 2.893256 4.050736 2.556477 2.208569 3.517829 2.945437 1.103736 2.661261 4.373532 3.744434 3.363566 3.914543 1.779501 0.000000 3.649299 3.254672 4.586784 3.923264 2.190165 2.882229 2.725697 1.106013 3.461697 3.790047 2.569847 2.520277 3.766025 1.788639 1.804740 0.000000 0.992069 5.194171 2.281848 3.648495 2.799606 1.997993 4.083652 3.635114 2.696828 2.308189 2.860340 4.560326 4.116196 3.293069 4.386420 4.342146 0.000000 5.214417 0.990240 4.420723 3.346037 2.719581 4.130591 2.020145 2.689096 3.267783 4.531426 4.344683 2.440929 2.877609 3.764595 2.304050 2.785614 5.481687 0.000000 3.709525 4.431927 0.995708 2.383499 3.300073 3.701081 3.978743 4.442596 1.976738 3.589265 4.795665 4.972896 3.664132 4.601410 4.590733 5.388972 2.958175 4.957884 0.000000 1.9183878 1.3777542 1.1266476 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.553860681606 -496.637215624606 -0.083354943000 -496.710086031487 -0.072870406881 -496.141943834592 0.568142196895 -496.753792965249 -0.611849130657 -496.808108830590 -0.054315865341 -496.811604897771 -0.003496067181 -496.811907589483 -0.000302691712 -496.811920158090 -0.000012568607 -496.811855948020 0.000064210070 -496.811855906644 0.000000041376 -496.811856050238 -0.000000143594 -496.811856075966 -0.000000025728 -496.811856089299 -0.000000013333 -496.811856089693 -0.000000000394 -496.811856089699 -0.000000000007 -496.811856089688 0.000000000011 -496.811856090 17 4.951500724596e+02 -2.176513350926e+03 6.792588293080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658222. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00327414e-02 -3.06144929e-01 -6.07606145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023611541 -0.011270681 0.014173247 0.019432616 0.016744864 -0.002880946 -0.003168568 -0.004698677 -0.033928351 -0.001945089 0.022694161 0.032641084 0.005293934 -0.006822558 -0.002711401 0.009358915 0.000194897 -0.010211248 -0.009487956 -0.001862368 -0.010858184 -0.001539338 0.003825589 0.003272298 0.006070227 -0.029528153 0.004749354 0.007950561 0.001780626 -0.010318792 -0.000412561 -0.004991712 0.003916043 -0.008917018 -0.011026471 -0.001443775 0.000433458 0.004906031 -0.003343774 -0.003720253 0.000949934 0.000280851 0.003983335 0.004195539 0.002286849 -0.000308125 -0.007294021 -0.002794027 -0.006610244 0.016194488 0.000307318 0.005908295 -0.005023948 0.014542024 0.001289353 0.011032458 0.002321429 0.033928351 0.011110634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.823180399057 -496.823235477639 -0.000055078582 -496.823233218824 0.000002258815 -496.823236138100 -0.000002919276 -496.823096374712 0.000139763388 -496.823096242542 0.000000132170 -496.823096488663 -0.000000246121 -496.823096513020 -0.000000024356 -496.823096535590 -0.000000022571 -496.823096535797 -0.000000000207 -496.823096535822 -0.000000000025 -496.823096535817 0.000000000005 -496.823096536 12 4.945963950313e+02 -2.164091419390e+03 6.734047618315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657418. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.825936 -18.780354 -18.771019 -18.764078 -10.047748 -9.964812 -9.957227 -9.946010 -9.899887 -1.029057 -0.950575 -0.940977 -0.932767 -0.758508 -0.640103 -0.617950 -0.614118 -0.526666 -0.485536 -0.456627 -0.443854 -0.423383 -0.422507 -0.408628 -0.380842 -0.372449 -0.362327 -0.336779 -0.335891 -0.329935 -0.299098 -0.291958 -0.276092 -0.249919 -0.232864 -0.222380 -0.065513 0.016099 0.027074 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1.644051 1.716191 1.577194 1.470044 1.624528 1.403718 1.711688 1.294270 1.215623 1.377660 1.713924 2.096898 1.394856 1.649790 1.778075 1.774952 1.708700 1.665018 1.335895 1.616319 1.341105 2.138755 1.813195 1.852392 2.295550 1.946293 1.857995 1.790172 2.098400 3.396276 2.054631 2.028242 2.794163 2.331503 2.402259 2.545159 2.547942 2.487045 2.908970 2.819276 2.872277 2.833441 2.829231 2.931531 2.956763 2.953277 2.850028 3.111098 2.819133 2.887531 2.782428 2.714838 2.706932 2.720780 2.675802 2.716783 2.898199 2.879065 3.028229 4.877706 4.931930 4.655266 5.200426 57.404422 57.400268 57.397137 57.400595 57.381420 105.853873 105.852023 105.849174 105.839239 4.945963950313D+02 PT1053.900S 2017-06-13T10:06:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C H H H H H H H H H H -0.417359 -0.415440 -0.409648 -0.195329 0.187978 -0.409012 -0.412181 -0.737547 0.115041 0.223812 0.226146 0.203768 0.247519 0.269619 0.228339 0.206545 0.352123 0.348688 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-0.52675 0.26533 0.13582 -0.15189 -0.02666 0.09288 -0.32126 -0.38017 0.05736 -0.03592 0.03088 0.90310 -0.11354 0.09905 -0.13445 -0.21407 0.03643 -0.07012 -0.01862 0.20130 0.21016 -0.22263 -1.16981 0.81460 0.72613 -0.10432 -0.89660 -0.44402 0.50781 -0.49876 0.27003 -0.00670 0.53171 -0.51375 0.70212 0.35123 -0.26845 -0.29465 0.15702 -0.31925 -0.07096 0.33767 -0.16276 0.32511 0.08244 -0.07976 0.46979 -0.01662 0.07114 0.03268 -0.02738 -0.05761 -0.00207 -0.01012 0.00462 -0.01105 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13236 0.85948 0.94698 0.90656 1.10388 1.05367 1.27942 0.38733 0.27259 0.49641 1.13236 0.85947 0.94829 0.90284 1.08979 1.29376 1.05404 0.37461 0.49392 0.27063 1.13236 0.85939 0.95052 0.89613 1.23188 1.04777 1.16422 0.49583 0.26947 0.40328 1.13255 0.85912 0.97951 0.85074 1.03375 1.22926 1.10991 0.34530 0.35308 0.31476 1.17437 0.81393 0.73205 0.49078 0.87792 0.82581 0.88324 -0.01537 0.05088 0.00226 1.17441 0.81419 0.73892 0.64981 0.74972 0.91204 0.91933 0.06589 0.17967 0.17080 1.17444 0.81416 0.74097 0.64311 0.73882 0.93437 0.90122 0.06209 0.20754 0.15204 1.17422 0.81432 0.72059 0.72102 0.94340 0.91146 0.86135 0.27482 0.19539 0.12931 1.17472 0.81383 0.80962 0.25857 0.72293 0.91859 0.76574 0.16793 0.11356 0.08481 0.51343 0.27676 0.51571 0.26378 0.51321 0.28534 0.51512 0.25079 0.50597 0.22802 0.50775 0.25136 0.50984 0.28120 0.48257 0.16040 0.48724 0.16427 0.47030 0.14413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C H H H H H H H H H H -0.438674 -0.419705 -0.450851 -0.207989 0.164126 -0.374779 -0.368753 -0.745885 0.169702 0.209812 0.220513 0.201451 0.234085 0.266008 0.240890 0.208962 0.357034 0.348484 0.385569 0.00000 -1.43915567e-01 -2.96565074e-01 -4.29023160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3658 -0.7538 -1.0905 1.3752 -65.8556 -47.2987 -53.5258 -7.3565 3.4974 -5.5706 -10.2956 8.2614 2.0342 -7.3565 3.4974 -5.5706 -5.0633 22.3207 -2.1991 -7.9624 13.2939 9.6301 0.7329 -1.0905 -13.7768 -4.5842 -782.0073 -398.9259 -302.3242 -25.8859 16.8439 -4.3399 -34.3670 -28.5060 1.7175 -186.8934 -150.9778 -131.8207 -14.1299 -7.4921 -0.4178 0 -496.8230965 6.076E-9 4.841E-5 -7.6545188,6.1421219,1.5123969,-5.4693779,2.6002592,-4.1415926 C01 [X(C5H10O4)] -0.1439156 -0.2965651 -0.4290232 @ 0.000011130 -0.000058540 0.000090268 -0.000093102 0.000079538 -0.000056875 0.000034450 0.000005757 -0.000060307 0.000048015 0.000009804 -0.000003038 -0.000024098 -0.000032768 -0.000012019 0.000002873 0.000098342 0.000062359 0.000091182 0.000029384 0.000120252 -0.000032876 0.000004164 -0.000012046 -0.000081314 0.000059797 0.000095720 0.000029634 -0.000034149 -0.000097374 -0.000032889 -0.000025824 -0.000004137 -0.000040416 -0.000076456 -0.000025422 0.000043451 -0.000005918 -0.000054631 -0.000010171 0.000009950 0.000024721 0.000028572 0.000028447 0.000008135 0.000006263 -0.000041425 0.000002137 0.000021588 -0.000010970 -0.000032144 0.000022573 -0.000046843 -0.000013887 -0.000024864 0.000007708 -0.000031714 124.05109999999999 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000078501 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8474.inp" -scrdir="/scratch/" chk=000078501-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 000078501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000057 0.052523 0.012497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.923923e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.2671654881 110 256 110 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.035398 0.000000 2.899856 3.891962 0.000000 3.914328 3.263473 2.318778 0.000000 2.518112 2.542279 2.441073 2.487453 0.000000 1.463530 3.854915 2.721536 3.699951 1.559379 0.000000 3.839622 1.457938 3.189060 3.311096 1.568180 2.518668 0.000000 3.116317 3.058676 3.719881 2.883919 1.546942 2.552649 2.568339 0.000000 2.930621 2.977186 1.416883 1.245083 1.529390 2.546632 2.505014 2.503562 0.000000 2.127636 4.025364 2.621137 4.153665 2.202140 1.108391 2.623345 3.502258 2.912193 0.000000 2.048594 4.207053 3.815448 4.542617 2.180522 1.103433 2.864090 2.667830 3.479053 1.801850 0.000000 4.106027 2.132545 4.105977 4.293382 2.177234 2.684524 1.112531 2.811237 3.457435 2.820886 2.585735 0.000000 4.062795 2.037543 2.922750 3.651552 2.207537 2.764733 1.102863 3.524130 2.731760 2.413915 3.289055 1.801826 0.000000 2.717922 4.116327 3.925034 3.182889 2.182522 2.700587 3.515298 1.103584 2.855946 3.774794 2.801575 3.738636 4.357732 0.000000 4.027349 2.893256 4.050736 2.556477 2.208569 3.517829 2.945437 1.103736 2.661261 4.373533 3.744434 3.363567 3.914543 1.779501 0.000000 3.649299 3.254673 4.586784 3.923265 2.190165 2.882230 2.725697 1.106013 3.461698 3.790048 2.569848 2.520277 3.766026 1.788639 1.804740 0.000000 0.992069 5.194170 2.281848 3.648495 2.799606 1.997993 4.083652 3.635114 2.696827 2.308189 2.860340 4.560325 4.116195 3.293068 4.386420 4.342146 0.000000 5.214417 0.990241 4.420723 3.346036 2.719580 4.130592 2.020145 2.689096 3.267783 4.531426 4.344684 2.440929 2.877609 3.764595 2.304050 2.785614 5.481686 0.000000 3.709525 4.431927 0.995709 2.383498 3.300073 3.701082 3.978743 4.442597 1.976737 3.589266 4.795666 4.972897 3.664132 4.601409 4.590733 5.388973 2.958175 4.957884 0.000000 C5H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,6,7,9,5,1,2,3,4/E:(2,3)(6,7)/CRV:4.3,9.1/rA:19OOOO1CCCCC3HHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s3s4s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.9183876 1.3777544 1.1266476 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= 2775 NPrTT= 14080 LenC2= 2704 LenP2D= 9957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.576830077003 -496.652618966848 -0.075788889845 -496.707874065111 -0.055255098263 -496.204837869007 0.503036196105 -496.778631139473 -0.573793270466 -496.816634218756 -0.038003079283 -496.822746325154 -0.006112106399 -496.823160723857 -0.000414398702 -496.823169536562 -0.000008812706 -496.823096116236 0.000073420327 -496.823096102533 0.000000013703 -496.823096226787 -0.000000124253 -496.823096233017 -0.000000006230 -496.823096235008 -0.000000001992 -496.823096235393 -0.000000000385 -496.823096235420 -0.000000000026 -496.823096235420 0.000000000000 -496.823096235 17 4.945963630982e+02 -2.164091287470e+03 6.734046626483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19657602. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19654597. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.44D-15 1.67D-09 XBig12= 6.61D+01 2.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.44D-15 1.67D-09 XBig12= 2.44D+01 1.29D+00. 57 vectors produced by pass 2 Test12= 4.44D-15 1.67D-09 XBig12= 3.25D-02 2.36D-02. 57 vectors produced by pass 3 Test12= 4.44D-15 1.67D-09 XBig12= 1.54D-05 4.74D-04. 31 vectors produced by pass 4 Test12= 4.44D-15 1.67D-09 XBig12= 1.16D-09 3.54D-06. 3 vectors produced by pass 5 Test12= 4.44D-15 1.67D-09 XBig12= 7.04D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.764 -1.711 68.867 4.874 0.455 63.511 107.744 2.624 110.315 15.802 7.073 111.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458.400S 2017-06-13T10:08:17.000+02:00 -18.82594 -18.78035 -18.77102 -18.76409 -10.04775 -9.96481 -9.95723 -9.94601 -9.89989 -1.02906 -0.95058 -0.94098 -0.93277 -0.75851 -0.64010 -0.61795 -0.61412 -0.52667 -0.48554 -0.45663 -0.44386 -0.42338 -0.42251 -0.40863 -0.38084 -0.37245 -0.36233 -0.33678 -0.33589 -0.32994 -0.29910 -0.29196 -0.27609 -0.24992 -0.23287 -0.22239 -0.06552 0.01610 0.02707 0.05789 0.08467 0.10017 0.10796 0.11295 0.12116 0.13104 0.15485 0.16290 0.16485 0.18377 0.20042 0.20973 0.21413 0.22445 0.24439 0.27238 0.29593 0.29950 0.31663 0.34626 0.35875 0.37349 0.38364 0.38643 0.40107 0.43625 0.46887 0.47850 0.51316 0.52477 0.58942 0.62287 0.63312 0.64842 0.67254 0.72207 0.76918 0.78633 0.80746 0.81505 0.84324 0.88480 0.89204 0.91468 0.93907 0.95405 1.00157 1.01692 1.05526 1.06726 1.10473 1.11087 1.13161 1.16761 1.21894 1.25757 1.29207 1.57681 1.64137 1.68983 1.76396 22.36331 22.52035 22.57411 22.60633 22.65329 41.43813 41.47462 41.49856 41.54192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C H H H H H H H H H H -0.438661 -0.419724 -0.450814 -0.207964 0.163977 -0.374681 -0.368656 -0.745754 0.169587 0.209793 0.220503 0.201443 0.234062 0.265980 0.240862 0.208948 0.357047 0.348480 0.385572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.081614 -0.071245 -0.065242 -0.207964 0.163977 0.055616 0.066849 -0.029964 0.169587 0.00000 -1.59709639e-01 -3.10653112e-01 -4.13293072e-01 6.67638568e+01 -1.71095800e+00 6.88667533e+01 4.87436055e+00 4.55013882e-01 6.35108830e+01 -15.9640 -12.7256 -4.9975 -0.0007 -0.0003 0.0006 50.4632 65.2794 110.6459 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 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 50.4555 65.1337 110.6368 168.6709 189.6926 229.2111 252.7755 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