Gaussian 09 GINC-KIMIK2026 CBGUSER 000139338 EM64L-G09RevD.01 2-Oct-2017 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 60.0535 0 1 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25732.inp" -scrdir="/scratch/" chk=000139338.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139338 1 2 3 4 5 6 7 8 9 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 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 1 1 1 2 2 2 3 4 3 6 7 4 8 9 5 5 1.3011 1.0833 1.0834 1.3011 1.0834 1.0833 1.2763 1.2763 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 3 3 6 4 4 8 1 1 1 2 2 2 6 7 7 8 9 9 123.3314 123.3284 113.3402 123.3279 123.3291 113.343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 A9 A10 A11 A12 1 2 3 1 2 3 3 4 5 3 4 5 5 5 4 5 5 4 6 8 7 6 8 7 -1 -1 -1 -2 -2 -2 179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9685 179.991 179.9136 180.089 179.727 D1 D2 D3 D4 6 6 7 7 1 1 1 1 2 2 2 2 8 9 8 9 90.0301 -89.9929 -89.9983 89.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 34 100 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 721 LenP2D= 2912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.71D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01572 0.02214 0.03714 0.03725 0.03725 0.03727 0.05596 0.08070 0.09663 0.16000 0.16004 0.16010 0.32752 0.35589 0.35592 0.35596 0.58695 0.66880 0.73078 0.74231 RFO step: Lambda=-4.27585516D-08. 1 2 0.00083606 0.00000061 0.00000536 0.00000534 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 2.52581 2.07412 2.07413 2.52581 2.07413 2.07412 2.45283 2.45283 2.12009 2.12013 2.04297 2.12014 2.12006 2.04298 3.14198 3.14082 3.14108 3.14147 3.14171 3.13936 1.57200 -1.57007 -1.56959 1.57152 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00008 0.00003 -0.00014 0.00002 0.00009 -0.00012 -0.00035 0.00069 0.00064 -0.00006 0.00007 -0.00034 -0.00084 -0.00040 -0.00119 -0.00075 0.00004 0.00005 0.00006 0.00005 0.00006 0.00006 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00035 -0.00024 0.00005 -0.00008 0.00039 -0.00102 -0.00113 -0.00088 -0.00099 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00009 0.00002 0.00006 -0.00009 -0.00035 0.00034 0.00041 -0.00001 -0.00002 0.00005 -0.00186 -0.00153 -0.00208 -0.00175 2.52581 2.07414 2.07414 2.52581 2.07414 2.07414 2.45284 2.45284 2.12015 2.12015 2.04288 2.12017 2.12012 2.04289 3.14163 3.14115 3.14149 3.14146 3.14170 3.13941 1.57014 -1.57160 -1.57167 1.56977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000017 0.001828 0.000836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 2 2 2 3 4 3 6 7 4 8 9 5 5 1.3366 1.0976 1.0976 1.3366 1.0976 1.0976 1.298 1.298 -DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 4 4 8 1 1 1 2 2 2 6 7 7 8 9 9 121.4724 121.4743 117.0533 121.4752 121.4705 117.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 A8 A9 A10 A11 1 2 3 1 2 3 4 5 3 4 5 5 4 5 5 6 8 7 6 8 -1 -1 -1 -2 -2 180.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9555 179.9707 179.9932 180.007 D1 D2 D3 6 6 7 1 1 1 2 2 2 8 9 8 90.0689 -89.9586 -89.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; 0.000000 5.154868 0.000000 1.301141 3.853727 0.000000 3.853731 1.301137 2.552590 0.000000 2.577441 2.577427 1.276300 1.276291 0.000000 1.083342 5.821115 2.101350 4.540161 3.299287 0.000000 1.083361 5.820751 2.101337 4.540107 3.299300 1.810325 0.000000 5.820997 1.083394 4.540186 2.101357 3.299095 6.473528 6.473092 0.000000 5.820830 1.083310 4.540037 2.101296 3.299431 6.473280 6.472884 1.810355 0.000000 153.0065384 2.0990958 2.0990936 -0.74838 -0.71247 -0.65258 -0.57105 -0.45349 -0.43827 -0.40503 -0.40503 -0.31568 -0.31568 -0.21639 -0.21639 -0.07410 -0.07409 0.09100 0.10252 0.10253 0.11706 0.15899 0.17622 0.20737 0.23126 0.23329 0.23329 0.25353 0.26743 0.26744 0.31888 0.31889 0.35953 0.35953 0.36452 0.43781 0.48572 0.48572 0.62841 0.62841 0.67972 0.74911 0.86935 0.90880 0.94774 1.09313 1.12511 1.14228 1.18491 1.18493 1.24203 22.22007 22.52522 22.64976 22.73030 22.79358 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 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 -9.93839 -9.93838 -9.92689 -9.91436 -9.91434 -0.74838 -0.71247 -0.65258 -0.57105 -0.45349 -0.43827 -0.40503 -0.40503 -0.31568 -0.31568 -0.21639 -0.21639 -0.07410 -0.07409 0.09100 0.10252 0.10253 0.11706 0.15899 0.17622 0.20737 0.23126 0.23329 0.23329 0.25353 0.26743 0.26744 0.31888 0.31889 0.35953 0.35953 0.36452 0.43781 0.48572 0.48572 0.62841 0.62841 0.67972 0.74911 0.86935 0.90880 0.94774 1.09313 1.12511 1.14228 1.18491 1.18493 1.24203 22.22007 22.52522 22.64976 22.73030 22.79358 0.00830 -0.00711 -0.00174 0.43054 0.41824 -0.04563 -0.07366 0.07488 0.05147 -0.02167 -0.01233 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.05788 0.00010 -0.00027 -0.06038 0.02847 -0.00032 -0.01285 -0.02232 -0.00003 -0.00019 -0.00037 -0.00001 -0.00001 0.00002 -0.00002 -0.00017 -0.00033 -0.03179 0.03517 0.00001 -0.00004 -0.00002 -0.00009 -0.04320 0.00596 -0.09073 0.10569 0.04919 -0.02266 -0.01798 -0.04010 0.00002 0.00003 0.02015 -0.65984 -1.01710 -1.03916 0.71925 -0.18965 0.00620 -0.00518 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-0.14009 -0.87675 0.31086 0.09095 3.22331 -0.99466 -0.08191 0.02371 -0.03323 -0.02468 -0.01842 -0.00041 -0.00015 -0.00021 0.00002 -0.00035 0.03268 -0.05828 -0.07601 0.07627 0.12288 -0.11477 -0.20676 -0.01467 0.04617 0.06235 0.07424 0.06367 0.06506 -0.07721 0.03396 -0.06845 -0.05609 -0.04267 0.04914 -0.01210 0.10623 0.02803 0.04099 0.01489 0.02158 0.00188 0.00295 -0.00516 0.04791 0.04695 0.07890 0.05549 -0.18063 -0.07879 0.08044 0.08081 0.04846 -0.05118 0.05459 0.22721 0.35392 -0.24316 0.02993 0.63966 -0.18191 0.03149 1.10452 0.69911 0.02796 -0.00753 0.00567 -0.00298 -0.00127 0.00101 -0.00010 0.00088 -0.00072 0.00173 0.00234 -0.01127 -0.02135 0.03809 0.06462 -0.05154 -0.10406 -0.00739 0.03823 0.05162 0.08997 0.07718 0.15021 -0.17834 0.35863 -0.32821 -0.26896 -0.54050 1.02914 -0.36713 1.29997 0.33419 0.13727 0.05183 0.05447 0.39666 0.62816 -0.14898 1.38528 0.92029 1.54467 0.15565 -0.53561 -0.87886 0.89476 1.53539 0.91624 -0.04877 0.09862 -0.68286 -0.89343 0.58027 -0.14229 -0.87931 0.31356 -0.09137 -3.22190 -0.99260 -0.08225 0.02391 -0.03344 -0.02452 -0.01829 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.17427 0.81433 0.74345 0.57744 0.93405 0.85409 0.89163 0.12463 0.26464 0.25100 1.17427 0.81433 0.74345 0.57744 0.93405 0.89164 0.85409 0.12463 0.25099 0.26464 1.17454 0.81390 0.77627 0.22403 0.98679 0.78692 0.78101 -0.01892 0.16182 0.15486 1.17454 0.81390 0.77627 0.22402 0.98679 0.78101 0.78692 -0.01893 0.15485 0.16182 1.17429 0.81399 0.74947 0.17789 0.96128 0.84605 0.84605 0.06904 0.20188 0.20188 0.50928 0.24489 0.50928 0.24491 0.50926 0.24491 0.50930 0.24488 0.0000 -0.0003 -0.0011 0.0011 -19.3579 -30.0858 -30.0862 0.0011 -0.0094 0.0000 7.1521 -3.5758 -3.5762 0.0011 -0.0094 0.0000 0.0022 0.0010 -0.0251 -1.5860 -0.0101 -0.0069 1.5866 0.0126 -0.0085 -6.5006 -585.3146 -39.7845 -39.7847 -0.0833 0.2016 -0.0875 0.2441 0.2936 -0.2439 -123.3378 -123.3415 -12.6346 0.0001 0.0998 -0.0259 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; 0.000000 5.269166 0.000000 1.336602 3.932564 0.000000 3.932564 1.336602 2.595962 0.000000 2.634583 2.634583 1.297981 1.297982 0.000000 1.097579 5.917188 2.126740 4.602157 3.341565 0.000000 1.097582 5.916285 2.126760 4.601505 3.341309 1.872216 0.000000 5.916530 1.097580 4.601612 2.126768 3.341178 6.550842 6.549616 0.000000 5.916926 1.097578 4.602034 2.126718 3.341681 6.550981 6.550270 1.872224 0.000000 143.0595445 2.0194084 2.0193809 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 719 LenP2D= 2897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 3.02D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -192.435720293982 -192.470913944679 -0.035193650698 -192.506409320870 -0.035495376191 -192.391895135626 0.114514185244 -192.508538095181 -0.116642959555 -192.522094266775 -0.013556171594 -192.522159305304 -0.000065038529 -192.522159970770 -0.000000665466 -192.522197551995 -0.000037581226 -192.522196861851 0.000000690144 -192.522197585589 -0.000000723738 -192.522197608857 -0.000000023268 -192.522197611351 -0.000000002494 -192.522197611420 -0.000000000070 -192.522197611422 -0.000000000002 -192.522197611 15 1.917639817084e+02 -6.913673059718e+02 1.846107740344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.61328591e-06 -1.16224987e-04 -4.14692950e-04 1 2 3 4 5 6 7 8 9 6 6 6 6 6 1 1 1 1 0.037464701 -0.000003410 -0.000071340 -0.037467728 0.000013813 0.000067437 -0.010119233 0.000044797 0.000059878 0.010113158 0.000040992 -0.000013390 0.000014275 -0.000060421 -0.000019878 0.002773556 -0.006752431 0.008600572 0.002744819 0.006751452 -0.008593842 -0.002743221 0.008576577 0.006736854 -0.002780327 -0.008611369 -0.006766290 0.037467728 0.011418788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -192.527291365946 -192.527348746296 -0.000057380349 -192.527349096073 -0.000000349778 -192.527349125824 -0.000000029751 -192.527349190650 -0.000000064826 -192.527349192587 -0.000000001937 -192.527349192693 -0.000000000106 -192.527349192691 0.000000000003 -192.527349192713 -0.000000000022 -192.527349193 9 1.913688101974e+02 -6.863206244498e+02 1.823222742061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.06822 -0.04428 -0.04432 0.08044 -0.08067 -0.15540 0.15538 0.42074 0.29146 0.29044 -0.62142 0.91477 0.52837 1.09274 0.22378 0.07886 -0.07574 0.06969 -0.60124 -0.61532 0.89769 -1.00565 0.21937 -1.22693 -1.24402 -0.46885 0.89442 -0.89702 -1.29036 -1.27228 -0.05902 0.07911 -0.71899 -0.88811 0.53178 -0.08462 -0.33276 -0.85515 1.82694 2.60214 -0.94470 -0.07757 0.02091 -0.03101 0.02415 -0.01878 0.00008 -0.00040 -0.00022 0.00001 -0.00033 0.03183 -0.05852 -0.07649 0.07507 0.12086 -0.11315 -0.16841 -0.12815 0.05121 0.05124 -0.06409 0.06426 0.06668 -0.06663 0.04359 -0.05946 -0.06028 -0.05479 0.05406 0.03428 0.10393 0.02224 0.02224 -0.02114 0.02822 0.01135 0.01149 -0.03780 0.04244 0.05843 0.06345 0.06449 -0.18215 -0.07735 0.07782 0.06543 0.06447 -0.05582 0.05146 0.25864 0.35438 -0.22313 -0.01718 0.18544 0.62983 0.63577 0.90288 0.68049 0.02652 -0.00561 0.00461 0.00293 -0.00062 0.00025 0.00089 0.00087 -0.00068 0.00161 0.00212 -0.01202 -0.02246 0.03903 0.06744 -0.05470 -0.08971 -0.06827 0.04431 0.04434 -0.08042 0.08067 0.15529 -0.15522 0.41791 -0.29027 -0.29611 -0.62179 0.91737 0.52943 1.09163 0.22130 -0.07929 0.07603 0.06437 0.60152 0.61480 -0.89797 1.00623 0.22493 1.22468 1.24276 -0.46710 -0.89423 0.89779 1.29028 1.27218 -0.05719 0.08498 -0.71906 -0.88702 0.52961 -0.08568 -0.33468 -0.85839 -1.82859 -2.59964 -0.93891 -0.07772 0.02099 -0.03119 0.02408 -0.01844 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.17434 0.81437 0.74443 0.59337 0.91099 0.84607 0.88384 0.12082 0.26428 0.24729 1.17434 0.81437 0.74443 0.59337 0.91099 0.88396 0.84595 0.12082 0.24723 0.26434 1.17459 0.81397 0.77545 0.27479 0.96868 0.77809 0.77253 -0.03151 0.17396 0.16728 1.17459 0.81397 0.77545 0.27479 0.96868 0.77247 0.77814 -0.03151 0.16724 0.17401 1.17432 0.81405 0.74866 0.21545 0.94629 0.83898 0.83900 0.04173 0.20699 0.20697 0.50328 0.25480 0.50328 0.25477 0.50328 0.25476 0.50328 0.25481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C C H H H H -0.599808 -0.599808 0.132167 0.132165 -0.032450 0.241917 0.241949 0.241962 0.241907 0.00000 7.74784423e-08 3.65766966e-04 -3.48950872e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0009 -0.0009 0.0013 -19.4759 -30.2848 -30.2898 0.0018 -0.0093 -0.0006 7.2076 -3.6013 -3.6063 0.0018 -0.0093 -0.0006 0.0011 0.0180 -0.0236 -1.7558 -0.0015 -0.0036 1.7565 0.0196 -0.0081 -7.1961 -616.2046 -40.8749 -40.8716 -0.0761 0.2144 -0.0884 0.2835 0.2832 -0.2829 -127.6268 -127.6738 -12.8968 -0.0054 0.0929 -0.0256 0 -192.5273492 4.506E-9 1.755E-5 5.3586849,-2.6774623,-2.6812226,0.0013521,-0.0069061,-0.0004483 C01 [X(C5H4)] 0. 0.0003658 -0.000349 @ -0.000015920 -0.000011075 0.000024387 0.000017404 -0.000022988 -0.000013907 0.000008984 0.000019507 -0.000010802 -0.000006734 0.000029793 0.000042592 -0.000000867 -0.000016211 -0.000039325 0.000010529 0.000010442 0.000004683 0.000001521 -0.000012547 -0.000009251 -0.000002950 -0.000009939 0.000012604 -0.000011967 0.000013016 -0.000010981 60.0535 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000139338 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C5H4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18165.inp" -scrdir="/scratch/" chk=000139338-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139338 1 2 3 4 5 6 7 8 9 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 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| 0.000043 0.000018 0.001530 0.000688 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.261095e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 120.1021869107 58 136 58 17 17 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; 0.000000 5.269166 0.000000 1.336602 3.932564 0.000000 3.932565 1.336601 2.595963 0.000000 2.634583 2.634583 1.297981 1.297982 0.000000 1.097579 5.917188 2.126739 4.602157 3.341565 0.000000 1.097581 5.916285 2.126760 4.601505 3.341308 1.872214 0.000000 5.916531 1.097580 4.601612 2.126768 3.341178 6.550842 6.549615 0.000000 5.916927 1.097579 4.602034 2.126719 3.341682 6.550981 6.550270 1.872224 0.000000 C5H4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,3,4,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.2,4.2,5.2/rA:9C3C3C2C2C2HHHH/rB:;s1;s2;s3s4;s1;s1;s2;s2;/rC:;;;;;;;;; 143.0596253 2.0194080 2.0193806 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= 741 NPrTT= 3858 LenC2= 719 LenP2D= 2897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 3.02D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -192.451962172930 -192.478463640304 -0.026501467374 -192.502968164476 -0.024504524172 -192.416161242131 0.086806922345 -192.519981085043 -0.103819842912 -192.527276891254 -0.007295806211 -192.527327738242 -0.000050846988 -192.527350923515 -0.000023185273 -192.527350754654 0.000000168861 -192.527350947826 -0.000000193172 -192.527350945856 0.000000001970 -192.527350948187 -0.000000002331 -192.527350948251 -0.000000000064 -192.527350948252 -0.000000000002 -192.527350948254 -0.000000000001 -192.527350948 15 1.913688040305e+02 -6.863205898741e+02 1.823222479846e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 402653184 MDV= 401159117 LenX= 401159117 LenY= 401155312 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343464. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.32D-15 3.33D-09 XBig12= 8.11D+02 1.99D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.32D-15 3.33D-09 XBig12= 1.37D+02 3.95D+00. 27 vectors produced by pass 2 Test12= 2.32D-15 3.33D-09 XBig12= 1.07D+00 2.96D-01. 27 vectors produced by pass 3 Test12= 2.32D-15 3.33D-09 XBig12= 4.50D-04 6.06D-03. 13 vectors produced by pass 4 Test12= 2.32D-15 3.33D-09 XBig12= 1.87D-07 1.40D-04. 4 vectors produced by pass 5 Test12= 2.32D-15 3.33D-09 XBig12= 3.44D-11 1.46D-06. 1 vectors produced by pass 6 Test12= 2.32D-15 3.33D-09 XBig12= 6.42D-16 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.794 -0.002 25.010 0.003 0.000 25.003 463.740 -0.017 32.776 0.021 0.000 32.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT58.800S Mon Oct 2 23:16:18 2017 -9.94582 -9.94581 -9.93486 -9.92275 -9.92273 -0.74223 -0.70549 -0.64796 -0.56833 -0.44572 -0.42995 -0.40535 -0.40534 -0.31171 -0.31168 -0.21616 -0.21609 -0.08031 -0.08023 0.08587 0.09131 0.09137 0.10679 0.15238 0.17408 0.19703 0.20573 0.23129 0.23130 0.25116 0.26577 0.26580 0.31354 0.31355 0.34166 0.35896 0.35900 0.44111 0.47908 0.47913 0.61959 0.61969 0.66443 0.70670 0.85794 0.88768 0.92780 1.07966 1.08829 1.09938 1.18047 1.18049 1.22132 22.21348 22.51879 22.62476 22.70130 22.76748 1-A. 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