Gaussian 09 GINC-KIMIK2107 CBGUSER 000007859 EM64L-G09RevD.01 16-Apr-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 52.0315 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15660.inp" -scrdir="/scratch/" chk=000007859.chk nprocshared=8 mem=21GB #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 000007859 1 2 3 4 5 6 7 8 16 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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 1 1 2 2 2 3 4 2 7 3 5 6 4 8 1.4219 0.9727 1.4633 1.094 1.0943 1.2004 1.0649 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 2 1 1 1 3 3 5 1 2 2 2 2 2 2 7 3 5 6 5 6 6 107.5926 110.5057 107.8405 108.475 110.6248 111.3384 107.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 A10 A11 2 3 2 3 3 4 3 4 4 8 4 8 7 7 7 7 -1 -1 -2 -2 180.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0004 180.0457 179.9992 D1 D2 D3 7 7 7 1 1 1 2 2 2 3 5 6 63.9202 -175.0527 -58.3937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 524 LenP2D= 2209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.46D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.01524 0.03642 0.05550 0.08032 0.10222 0.11138 0.14995 0.16223 0.16783 0.22670 0.34257 0.34537 0.36767 0.37850 0.45812 0.52329 1.03313 RFO step: Lambda=-9.19957029D-07. 1 2 3 0.00102248 0.00000155 0.00000000 0.00000163 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 2.78878 1.87348 2.78665 2.08376 2.09796 2.33088 2.03161 1.89759 1.98302 1.82311 1.93369 1.92461 1.90806 1.88795 3.12701 3.14168 3.15619 3.12762 0.89119 2.98934 -1.26479 -0.00058 -0.00012 0.00015 0.00007 0.00010 0.00035 0.00005 0.00004 0.00009 -0.00001 0.00007 -0.00007 -0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00007 -0.00040 -0.00027 0.00025 0.00014 0.00007 0.00022 0.00003 0.00100 0.00031 0.00061 0.00045 -0.00052 -0.00010 -0.00079 -0.00034 -0.00105 -0.00098 0.00223 -0.00010 -0.00017 -0.00055 -0.00137 -0.00010 0.00023 0.00010 0.00025 0.00014 0.00009 -0.00022 0.00034 -0.00031 0.00033 -0.00034 0.00008 -0.00015 -0.00018 0.00098 -0.00033 0.00111 -0.00244 -0.00287 -0.00306 -0.00176 -0.00037 0.00048 0.00023 0.00032 0.00036 0.00012 0.00077 0.00064 0.00030 0.00077 -0.00085 -0.00001 -0.00094 -0.00052 -0.00007 -0.00131 0.00333 -0.00255 -0.00304 -0.00361 2.78702 1.87310 2.78713 2.08400 2.09829 2.33124 2.03174 1.89837 1.98366 1.82341 1.93446 1.92375 1.90804 1.88701 3.12649 3.14161 3.15488 3.13096 0.88865 2.98630 -1.26840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000578 0.000161 0.002090 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.659292e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 2 2 3 4 2 7 3 5 6 4 8 1.4758 0.9914 1.4746 1.1027 1.1102 1.2334 1.0751 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 2 1 1 1 3 3 5 1 2 2 2 2 2 2 7 3 5 6 5 6 6 108.724 113.6186 104.4565 110.7924 110.2718 109.3235 108.1714 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A8 A9 A10 2 3 2 3 4 3 4 8 4 7 7 7 -1 -1 -2 179.1646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.005 180.8364 D1 D2 7 7 1 1 2 2 3 5 51.0616 171.2767 -DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; 0.000000 1.421873 0.000000 2.370779 1.463283 0.000000 3.431558 2.663635 1.200353 0.000000 2.042440 1.093959 2.113214 3.215918 0.000000 2.050673 1.094271 2.122245 3.226727 1.769631 0.000000 0.972664 1.950337 2.566470 3.474837 2.841575 2.276534 0.000000 4.432621 3.728514 2.265232 1.064879 4.238812 4.250300 4.399441 0.000000 31.9758585 4.7619517 4.2995329 -0.70990 -0.64119 -0.50269 -0.46894 -0.43657 -0.41314 -0.30148 -0.26095 -0.24820 -0.22952 -0.01246 0.01149 0.06543 0.10388 0.11465 0.15765 0.17810 0.20313 0.22636 0.23968 0.25899 0.28680 0.34690 0.35974 0.42753 0.44208 0.50870 0.61041 0.64503 0.74589 0.82810 0.88013 0.89285 0.94083 0.98699 1.07226 1.18795 1.33908 1.58343 22.30992 22.58096 22.76665 41.46560 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 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 -18.76661 -9.97124 -9.91351 -9.90664 -0.95777 -0.70990 -0.64119 -0.50269 -0.46894 -0.43657 -0.41314 -0.30148 -0.26095 -0.24820 -0.22952 -0.01246 0.01149 0.06543 0.10388 0.11465 0.15765 0.17810 0.20313 0.22636 0.23968 0.25899 0.28680 0.34690 0.35974 0.42753 0.44208 0.50870 0.61041 0.64503 0.74589 0.82810 0.88013 0.89285 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42 43 44 45 46 47 48 1 O 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13231 0.85952 0.94811 0.89030 1.21469 1.09431 1.15062 0.45847 0.30698 0.36157 1.17428 0.81431 0.74777 0.61720 0.81327 0.83770 1.00012 0.08853 0.07968 0.24579 1.17458 0.81401 0.76468 0.23865 0.94491 0.82051 0.79371 -0.07440 0.16147 0.16229 1.17452 0.81413 0.73930 0.53867 0.96713 0.80191 0.80918 0.15595 0.22206 0.23704 0.51365 0.23757 0.51759 0.26064 0.49703 0.15540 0.50332 0.21894 0.8883 0.5591 1.5307 1.8560 -23.6306 -22.5317 -22.9777 -2.4696 -2.6217 -2.0689 -0.5839 0.5149 0.0690 -2.4696 -2.6217 -2.0689 25.9856 -1.3209 -0.3689 -2.6466 -4.5380 3.5677 -4.1325 -0.1634 1.2164 3.1098 -260.0087 -59.6910 -31.0867 -11.9012 -4.9329 5.5974 -1.2145 0.0998 -0.5420 -54.3903 -53.1453 -13.1217 -4.4974 -2.1300 2.1923 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; 0.000000 1.475759 0.000000 2.469044 1.474631 0.000000 3.561132 2.707964 1.233448 0.000000 2.050916 1.102680 2.125371 3.265748 0.000000 2.138596 1.110195 2.119087 3.245752 1.792202 0.000000 0.991401 2.024860 2.607649 3.510746 2.878469 2.481830 0.000000 4.571137 3.783023 2.308513 1.075084 4.300411 4.278206 4.429862 0.000000 31.4291244 4.4782431 4.0502606 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 528 NPrTT= 2724 LenC2= 523 LenP2D= 2194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.67D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -191.510596688779 -191.532849341264 -0.022252652486 -191.589847726901 -0.056998385637 -191.594857020903 -0.005009294002 -191.595528612982 -0.000671592079 -191.596334000180 -0.000805387198 -191.596338574646 -0.000004574466 -191.596313850504 0.000024724142 -191.596313854696 -0.000000004192 -191.596313863682 -0.000000008986 -191.596313863888 -0.000000000206 -191.596313865285 -0.000000001397 -191.596313865314 -0.000000000029 -191.596313865317 -0.000000000004 -191.596313865 14 1.909478454819e+02 -6.527354331718e+02 1.678502113663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49482014e-01 2.19957451e-01 6.02229296e-01 1 2 3 4 5 6 7 8 8 6 6 6 1 1 1 1 -0.027125552 -0.015224359 -0.014505054 0.010863253 0.009810436 0.001154408 -0.049938581 0.027035012 0.000128703 0.057547829 -0.019462380 0.000377840 -0.001762455 0.001226856 -0.005425465 0.004371087 0.011462992 0.007087027 -0.000521028 -0.012011360 0.011234010 0.006565447 -0.002837197 -0.000051470 0.057547829 0.019219885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -191.602340869894 -191.602367867042 -0.000026997149 -191.602366121231 0.000001745811 -191.602368653211 -0.000002531979 -191.602368717569 -0.000000064359 -191.602368763132 -0.000000045563 -191.602368763918 -0.000000000786 -191.602368763926 -0.000000000008 -191.602368763926 0.000000000000 -191.602368764 9 1.906153303227e+02 -6.475556336978e+02 1.654688489784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1587412. IVT= 26150 IEndB= 26150 NGot= 2818572288 MDV= 2817854063 LenX= 2817854063 LenY= 2817851318 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= 1176 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 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 -18.770723 -9.977266 -9.924576 -9.917252 -0.936293 -0.708793 -0.639523 -0.502043 -0.462930 -0.426472 -0.405699 -0.305986 -0.258240 -0.248701 -0.229594 -0.027770 0.000709 0.062054 0.092118 0.106250 0.140164 0.174190 0.193624 0.224463 0.237487 0.256718 0.276141 0.334808 0.353352 0.422063 0.431000 0.501009 0.605384 0.648574 0.740886 0.811107 0.844016 0.903667 0.920547 0.966220 1.056296 1.179990 1.297169 1.568981 22.296671 22.569450 22.737915 41.455975 29.119228 15.960258 15.953191 15.956795 2.539270 1.787708 1.720048 1.465352 1.450901 1.212471 1.320193 2.057781 1.332190 1.320628 2.111653 1.519419 1.309380 1.420450 1.491477 1.327950 1.685953 0.955575 1.620260 1.767375 0.942128 1.136096 1.587109 1.637247 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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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 O 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13241 0.85944 0.95246 0.90628 1.16301 1.06218 1.19637 0.45314 0.29831 0.41035 1.17436 0.81432 0.74513 0.63622 0.79410 0.82770 0.99149 0.08663 0.09069 0.23124 1.17460 0.81410 0.76555 0.27341 0.93017 0.81389 0.78394 -0.07717 0.17187 0.17567 1.17456 0.81419 0.74379 0.54669 0.95258 0.78615 0.80531 0.14928 0.22336 0.24676 0.50903 0.24269 0.50914 0.26837 0.48708 0.16735 0.49776 0.22405 Mulliken charges: 1 1 2 3 4 5 6 7 8 O C C C H H H H -0.433946 -0.391889 0.173968 -0.442664 0.248283 0.222486 0.345569 0.278194 0.00000 4.83355472e-01 1.16905526e-01 5.00184211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2286 0.2971 1.2713 1.7928 -24.5044 -21.9647 -23.4634 -2.2550 -2.0362 -1.9626 -1.1936 1.3461 -0.1526 -2.2550 -2.0362 -1.9626 30.6221 -2.9783 -1.7773 -3.2389 -5.6618 2.1223 -3.4716 -0.3036 1.2304 3.0566 -280.0845 -60.2187 -31.9363 -12.9440 -1.8671 6.5752 -0.9393 1.4117 -0.2405 -56.2533 -57.3554 -13.2496 -4.5759 -2.1831 2.0114 0 -191.6023688 2.072E-9 2.218E-4 -0.8873912,1.0008266,-0.1134354,-1.676573,-1.5138726,-1.4591237 C01 [X(C3H4O1)] 0.4833555 0.1169055 0.5001842 @ 0.000390717 0.000401513 0.000094521 -0.000530279 -0.000619080 0.000066346 -0.000172476 0.000129530 0.000020918 0.000281371 -0.000132896 -0.000069162 0.000009741 0.000047791 -0.000056281 -0.000008275 0.000127026 0.000025581 -0.000019695 0.000042689 -0.000112628 0.000048895 0.000003427 0.000030705 52.0315 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000007859 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3H4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 52.0315 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3611.inp" -scrdir="/scratch/" chk=000007859-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 000007859 1 2 3 4 5 6 7 8 16 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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| 0.000616 0.000224 0.002587 0.001252 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.454507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 99.8690891829 48 112 48 15 15 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; 0.000000 1.475758 0.000000 2.469043 1.474631 0.000000 3.561132 2.707964 1.233448 0.000000 2.050916 1.102680 2.125371 3.265748 0.000000 2.138596 1.110195 2.119087 3.245752 1.792203 0.000000 0.991401 2.024860 2.607649 3.510747 2.878470 2.481830 0.000000 4.571136 3.783023 2.308513 1.075084 4.300411 4.278206 4.429862 0.000000 C3H4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:4,3,2,1/CRV:1.2,2.2/rA:8OCC2C2HHHH/rB:s1;s2;s3;s2;s2;s1;s4;/rC:;;;;;;;; 31.4291360 4.4782433 4.0502610 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= 528 NPrTT= 2724 LenC2= 523 LenP2D= 2194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 48 RedAO= T EigKep= 3.67D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 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= 48 48 48 48 48 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -191.525123978954 -191.540856981699 -0.015733002745 -191.594373596574 -0.053516614876 -191.599435620734 -0.005062024160 -191.601111447637 -0.001675826903 -191.602371053512 -0.001259605874 -191.602378173073 -0.000007119562 -191.602378428443 -0.000000255370 -191.602369604556 0.000008823887 -191.602369610331 -0.000000005776 -191.602369608640 0.000000001691 -191.602369611275 -0.000000002635 -191.602369611590 -0.000000000315 -191.602369611603 -0.000000000013 -191.602369611604 0.000000000000 -191.602369612 15 1.906153109350e+02 -6.475555934651e+02 1.654688237356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1587396. IVT= 26134 IEndB= 26134 NGot= 939524096 MDV= 938805887 LenX= 938805887 LenY= 938803142 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= 1176 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1562066. 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.83D-15 3.70D-09 XBig12= 9.28D+01 5.47D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.83D-15 3.70D-09 XBig12= 5.74D+01 1.52D+00. 24 vectors produced by pass 2 Test12= 1.83D-15 3.70D-09 XBig12= 6.06D-01 1.98D-01. 24 vectors produced by pass 3 Test12= 1.83D-15 3.70D-09 XBig12= 9.52D-05 2.36D-03. 11 vectors produced by pass 4 Test12= 1.83D-15 3.70D-09 XBig12= 1.15D-08 2.13D-05. 2 vectors produced by pass 5 Test12= 1.83D-15 3.70D-09 XBig12= 4.24D-13 1.42D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 109 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 32.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.032 -5.543 26.077 0.027 -1.340 20.612 101.164 -16.695 40.000 1.346 -2.055 28.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT44.400S 2017-04-16T02:34:50.000+02:00 -18.77073 -9.97727 -9.92458 -9.91725 -0.93629 -0.70879 -0.63952 -0.50204 -0.46293 -0.42647 -0.40570 -0.30599 -0.25824 -0.24870 -0.22960 -0.02777 0.00071 0.06205 0.09212 0.10625 0.14017 0.17418 0.19362 0.22446 0.23748 0.25672 0.27614 0.33481 0.35336 0.42206 0.43099 0.50101 0.60538 0.64857 0.74088 0.81111 0.84401 0.90366 0.92055 0.96622 1.05630 1.17998 1.29717 1.56898 22.29667 22.56945 22.73791 41.45597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O C C C H H H H -0.433951 -0.391880 0.173969 -0.442670 0.248286 0.222483 0.345568 0.278195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O C C C -0.088383 0.078889 0.173969 -0.164475 0.00000 4.69822757e-01 5.83421992e-02 5.22834134e-01 5.00321583e+01 -5.54296053e+00 2.60765192e+01 2.69883606e-02 -1.33959612e+00 2.06116135e+01 -9.2460 -8.3774 -0.0010 -0.0008 -0.0007 23.7180 192.6903 276.9950 350.3017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 192.6796 276.9863 350.2986 528.7122 629.8858 670.3157 878.7626 968.7186 977.7522 1173.3483 1293.2783 1370.7347 1457.5404 2138.1491 2965.2660 3071.7856 3424.4129 3560.0487 3.7013 1.8636 1.5631 6.7254 1.2329 1.2530 4.3705 3.1973 2.0705 1.0998 1.1987 1.1879 1.0789 5.9971 1.0681 1.0928 1.1595 1.0665 0.0810 0.0842 0.1130 1.1077 0.2882 0.3317 1.9885 1.7678 1.1662 0.8921 1.1813 1.3150 1.3505 16.1534 5.5332 6.0755 8.0111 7.9639 1.9075 59.4090 129.3305 15.6920 79.1710 59.5138 59.6306 69.3417 5.9942 20.9730 8.6241 28.6838 6.8649 0.2908 52.4457 11.6388 54.8257 8.4108 8 6 6 6 1 1 1 1 0.21 -0.11 0.01 -0.06 0.14 0.01 -0.03 0.26 0.00 -0.19 -0.22 0.00 -0.19 0.10 0.01 -0.17 0.09 0.01 0.54 -0.14 -0.15 -0.29 -0.53 0.00 0.05 -0.04 -0.07 -0.01 0.01 0.00 0.00 0.02 0.22 -0.01 -0.01 -0.13 0.14 -0.13 -0.14 -0.20 0.15 -0.12 -0.49 0.37 0.55 -0.03 -0.04 -0.31 -0.04 0.03 0.04 0.01 0.01 -0.06 -0.01 -0.05 0.18 0.01 0.02 -0.07 0.18 -0.15 -0.23 -0.12 0.20 -0.20 0.51 -0.35 -0.57 0.02 0.07 -0.18 0.32 0.03 -0.02 0.00 0.18 0.03 -0.32 -0.44 -0.05 -0.16 0.13 0.01 0.11 0.22 0.04 0.14 0.17 0.07 0.37 0.25 0.19 -0.08 0.40 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.14 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.02 0.00 -0.99 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.31 -0.94 0.00 0.15 0.19 0.03 0.12 -0.37 0.01 -0.10 0.12 -0.02 -0.20 0.07 0.00 0.25 -0.45 -0.09 0.20 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0.00 0.00 0.00 0.00 0.04 -0.14 0.21 0.17 -0.48 -0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.58 -0.75 0.05 -0.13 -0.19 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.94 0.32 0.02 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.21 -0.73 0.65 0.01 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 8 6 6 6 1 1 1 1 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 56.02621 57.42255 403.00205 445.58639 0.99974 -0.0214 -0.00793 0.02104 0.99886 -0.04292 0.00884 0.04274 0.99905 asymmetric 1 1.50836 0.21492 0.19438 31.42914 4.47824 4.05026 155087.9 277.22 398.52 504.00 760.70 906.26 964.43 1264.34 1393.77 1406.77 1688.18 1860.74 1972.18 2097.07 3076.32 4266.35 4419.61 4926.96 5122.11 0.059070 0.063943 0.064888 0.032311 -191.543300 -191.538426 -191.537482 -191.570058 40.125 16.075 68.563 0.000 0.000 0.000 0.889 2.981 37.991 0.889 2.981 23.848 38.348 10.114 6.723 1 0.635 1.850 2.202 2 0.678 1.716 1.552 3 0.727 1.575 1.165 4 0.884 1.186 0.590 0.137356e-14 -14.862152 -34.221370 0.203256e+13 12.308043 28.340317 0.229244e-26 -26.639702 -61.340180 1 0.103770e+01 0.016073 0.037009 2 0.695219e+00 -0.157878 -0.363528 3 0.526590e+00 -0.278527 -0.641332 4 0.302850e+00 -0.518772 -1.194516 0.339230e+01 0.530494 1.221507 1 0.165188e+01 0.217978 0.501914 2 0.135635e+01 0.132371 0.304795 3 0.122615e+01 0.088544 0.203881 4 0.108457e+01 0.035256 0.081181 0.100000e+01 0.000000 0.000000 0.164832e+08 7.217042 16.617854 0.363502e+05 4.560507 10.500956 000007859 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1942 0.1483 1.3289 1.7928 -23.9818 -21.5435 -24.1490 -1.9495 -2.1403 -1.7959 -0.7570 1.6813 -0.9242 -1.9495 -2.1403 -1.7959 19.7349 -3.4268 0.7908 -7.3759 -6.1262 2.4752 -6.0383 0.4790 1.6406 2.6585 -263.7562 -58.7605 -32.1975 -16.3077 -5.8222 5.6402 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