Gaussian 09 GINC-KIMIK2033 CBGUSER 000159844 EM64L-G09RevD.01 1-Sep-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 58.0162 0 1 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20149.inp" -scrdir="/scratch/" chk=000159844.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 000159844 1 2 3 4 5 6 7 16 16 14 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 1 1 1 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 1 1 2 3 4 4 3 7 3 4 5 6 1.4197 0.972 1.271 1.3014 1.0981 1.0987 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 3 1 1 2 3 3 5 1 3 3 3 4 4 4 7 2 4 4 5 6 6 101.6113 119.1412 119.7868 121.072 119.0769 119.5601 121.363 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 7 7 1 1 2 2 1 1 3 3 3 3 3 3 4 4 4 4 2 4 5 6 5 6 0.012 -179.988 -0.006 -179.994 179.994 0.006 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 29 100 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 8.84D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01034 0.02494 0.02996 0.02996 0.12180 0.15647 0.16410 0.19014 0.29129 0.31584 0.33975 0.35697 0.51855 0.65444 0.71029 RFO step: Lambda=-8.06732367D-06 EMin= 1.03438191D-02 1 2 3 0.00173051 0.00000174 0.00000000 0.00000167 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 D1 D2 D3 D4 D5 D6 2.85191 1.89261 2.43702 2.50227 2.05385 2.05638 1.76354 2.02395 1.95953 2.29970 2.06540 2.04950 2.16829 -0.00004 3.14152 0.00002 -3.14158 3.14157 -0.00003 0.00012 -0.00053 -0.00169 0.00001 -0.00003 0.00006 0.00047 -0.00005 0.00020 -0.00015 0.00040 0.00026 -0.00065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00334 -0.00069 -0.00209 -0.00020 0.00051 -0.00022 -0.00167 0.00028 -0.00092 0.00064 0.00027 0.00020 -0.00047 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00110 -0.00062 -0.00124 -0.00007 -0.00066 0.00057 0.00344 0.00019 0.00089 -0.00108 0.00220 0.00162 -0.00382 0.00000 0.00011 -0.00006 -0.00008 0.00007 0.00005 0.00224 -0.00131 -0.00333 -0.00028 -0.00015 0.00034 0.00177 0.00047 -0.00003 -0.00044 0.00247 0.00182 -0.00429 0.00000 0.00009 -0.00006 -0.00007 0.00005 0.00004 2.85415 1.89130 2.43370 2.50199 2.05370 2.05672 1.76531 2.02442 1.95951 2.29926 2.06787 2.05132 2.16400 -0.00004 -3.14158 -0.00004 3.14154 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001686 0.000463 0.003932 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.852073e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 2 3 4 4 3 7 3 4 5 6 1.5092 1.0015 1.2896 1.3241 1.0869 1.0882 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 3 1 1 2 3 3 5 1 3 3 3 4 4 4 7 2 4 4 5 6 6 101.0435 115.9638 112.273 131.7632 118.3384 117.4278 124.2338 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007 D1 D2 D3 D4 D5 7 7 1 1 2 1 1 3 3 3 3 3 4 4 4 2 4 5 6 5 -0.0024 -180.0044 0.0012 180.0009 -180.0012 -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 58.0162 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; 0.000000 2.321297 0.000000 1.419687 1.271023 0.000000 2.354739 2.239765 1.301396 0.000000 2.554895 3.225104 2.070886 1.098132 0.000000 3.358937 2.502961 2.076448 1.098722 1.915462 0.000000 0.972033 2.239852 1.875063 3.073909 3.464004 3.950722 0.000000 12.2564627 10.3280331 5.6049581 -0.97515 -0.80143 -0.60115 -0.50418 -0.46097 -0.45981 -0.40528 -0.37546 -0.29042 -0.24316 -0.20878 -0.07006 -0.00239 0.04765 0.11591 0.13102 0.15222 0.25033 0.27777 0.31002 0.43260 0.47153 0.48357 0.51333 0.55034 0.60608 0.62509 0.70462 0.74311 0.79331 0.80638 0.90947 0.96578 1.13131 1.16139 1.55605 1.67148 22.42377 31.24644 41.42819 41.52390 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 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 -18.83937 -18.77482 -14.19129 -9.94235 -1.11096 -0.97515 -0.80143 -0.60115 -0.50418 -0.46097 -0.45981 -0.40528 -0.37546 -0.29042 -0.24316 -0.20878 -0.07006 -0.00239 0.04765 0.11591 0.13102 0.15222 0.25033 0.27777 0.31002 0.43260 0.47153 0.48357 0.51333 0.55034 0.60608 0.62509 0.70462 0.74311 0.79331 0.80638 0.90947 0.96578 1.13131 1.16139 1.55605 1.67148 22.42377 31.24644 41.42819 41.52390 0.58053 0.00003 0.00000 0.00000 -0.06954 -0.10445 0.02771 0.02842 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0.12183 0.00001 0.00002 -0.00343 0.17037 -1.18351 -0.37780 -1.00900 1.02139 0.00007 2.08932 -0.83078 0.35068 -0.00027 -0.63011 0.25776 -0.35538 0.00014 -0.00020 -0.22243 1.16188 1.68631 -0.31581 -1.65568 2.70526 0.07650 -0.27801 0.62621 -0.11271 0.00769 -0.04278 0.05722 0.00000 -0.00010 -0.00024 -0.00072 0.00962 -0.00890 0.04970 -0.10659 0.11584 -0.13223 -0.00009 0.19959 -0.11465 0.00001 -0.03989 0.00001 0.00002 0.08307 0.01821 -0.08848 0.11486 -0.07517 -0.10338 0.00001 -0.06113 -0.25623 0.00866 0.00000 0.17955 0.12488 -0.05830 0.00001 -0.00001 -0.04286 0.16222 -0.23471 0.19816 0.78096 1.02206 0.58670 0.07492 0.00190 0.03967 0.01439 0.00449 0.00518 -0.00086 0.00076 0.00000 0.00226 -0.00742 0.02806 0.00263 -0.03287 0.07232 -0.05281 -0.00004 0.13529 -0.05504 0.00002 -0.01646 -0.00001 0.00003 0.23374 0.27965 -1.02895 0.66510 -0.97442 -1.06949 0.00008 -2.06944 -0.31278 -0.06627 0.00011 1.02141 0.32928 0.44771 -0.00013 0.00010 0.23348 -1.70668 -1.16519 -0.10107 -1.66886 -2.61180 -0.89026 -0.01398 -0.73022 -0.10818 0.00009 0.02388 -0.07718 0.00028 -0.00002 -0.00005 0.00016 0.06447 0.11606 -0.08085 -0.17961 -0.08460 -0.06705 -0.00003 -0.16394 -0.10131 0.00001 0.01259 0.00001 -0.00002 0.04834 0.19992 0.00056 0.04596 0.04367 -0.03497 -0.00002 -0.01530 -0.05912 0.00613 -0.00001 0.05917 -0.31901 0.14685 -0.00014 0.00002 -0.44183 -0.01859 0.03689 -1.24091 0.19714 0.08345 0.16182 -0.54034 0.35328 -0.00590 0.00356 -0.02813 0.00780 0.00099 0.00030 0.00016 0.00028 -0.00525 0.00537 -0.03167 -0.08794 -0.02330 -0.01262 0.00000 -0.10886 -0.06144 0.00000 -0.04784 0.00003 -0.00005 0.27929 1.50020 -0.03832 -0.14797 0.54065 0.17002 0.00002 0.10530 -0.10179 0.21334 -0.00002 0.18869 -0.10430 0.65805 -0.00045 -0.00006 1.00282 -0.68854 0.98902 1.25263 0.46329 -0.07081 0.27395 -0.20913 -0.17652 -0.01711 -0.00366 -0.05601 -0.01037 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 N 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 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 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 N 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 1.13251 0.85915 0.96862 0.91813 0.88110 1.15173 1.36248 0.21118 0.33930 0.53247 1.13266 0.85898 0.97751 0.93901 1.21825 0.92431 1.18476 0.41390 0.22682 0.43254 1.15956 0.83074 0.90976 0.48462 0.90602 1.01143 1.05215 0.07249 0.04219 0.32153 1.17421 0.81472 0.75871 0.51492 0.91656 0.87692 0.85825 0.14176 0.10961 0.25582 0.50251 0.25886 0.49781 0.24136 0.48572 0.13634 -0.6212 1.1996 0.0002 1.3509 -20.2885 -24.0161 -24.4999 5.2781 -0.0011 -0.0007 2.6463 -1.0812 -1.5651 5.2781 -0.0011 -0.0007 -1.2921 3.7670 0.0000 -3.1961 -5.4488 0.0009 -1.2379 -2.7936 -0.0006 0.0002 -111.9091 -115.8836 -21.8613 8.5993 -0.0028 -2.9868 -0.0009 0.0006 0.0005 -40.4383 -27.8379 -25.9814 -0.0013 -0.0005 -2.9428 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; 0.000000 2.375887 0.000000 1.509165 1.289618 0.000000 2.354945 2.385630 1.324143 0.000000 2.451849 3.311402 2.073853 1.086851 0.000000 3.365801 2.684354 2.065181 1.088190 1.922527 0.000000 1.001527 2.272472 1.964610 3.119203 3.403230 4.015014 0.000000 10.8637451 10.3996102 5.3133060 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 9.40D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -244.533020567440 -244.576643284676 -0.043622717235 -244.541564994562 0.035078290113 -244.137551711610 0.404013282953 -244.137560402602 -0.000008690992 -244.410792880021 -0.273232477419 -244.552060390731 -0.141267510710 -244.674812833273 -0.122752442542 -244.614741361534 0.060071471739 -244.698197882053 -0.083456520519 -244.703396471707 -0.005198589654 -244.703646378958 -0.000249907251 -244.703654105192 -0.000007726235 -244.703654318201 -0.000000213009 -244.703654354435 -0.000000036234 -244.703654354705 -0.000000000270 -244.703654354707 -0.000000000002 -244.703654355 17 2.440509086317e+02 -8.216182989625e+02 2.097877234523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475389. IVT= 25464 IEndB= 25464 NGot= 939524096 MDV= 938913812 LenX= 938913812 LenY= 938911255 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44396280e-01 4.71941143e-01 6.16307051e-05 1 2 3 4 5 6 7 8 8 7 6 1 1 1 -0.016316218 0.027884424 -0.000003300 -0.008264585 -0.049262877 0.000001841 0.039437504 -0.001562939 0.000000147 0.004034893 0.054109575 -0.000010157 0.002649662 -0.004904626 0.000004559 -0.009628333 -0.002478237 0.000003101 -0.011912923 -0.023785322 0.000003810 0.054109575 0.020561594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -244.713849529388 -244.713891936671 -0.000042407283 -244.713827978601 0.000063958070 -244.713898873432 -0.000070894831 -244.713902035543 -0.000003162111 -244.713902315638 -0.000000280094 -244.713902320571 -0.000000004934 -244.713902321706 -0.000000001135 -244.713902321773 -0.000000000066 -244.713902321773 0.000000000000 -244.713902322 10 2.437673805049e+02 -8.152417012175e+02 2.068582647132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1475389. IVT= 25464 IEndB= 25464 NGot= 939524096 MDV= 938913812 LenX= 938913812 LenY= 938911255 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= 1081 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 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 -18.822757 -18.792132 -14.189191 -9.952177 -1.077600 -0.944311 -0.802294 -0.576407 -0.505789 -0.460042 -0.441155 -0.401120 -0.380054 -0.276163 -0.251649 -0.219156 -0.078963 -0.037906 0.044690 0.099488 0.121455 0.145226 0.234240 0.274194 0.300029 0.421212 0.458142 0.486185 0.510804 0.549549 0.613835 0.626018 0.701920 0.740048 0.782309 0.823182 0.901398 0.972135 1.142555 1.169237 1.528579 1.634701 22.412404 31.246524 41.416482 41.500510 29.117835 29.118040 22.048981 15.956641 2.441343 2.802534 2.225585 1.943833 1.750876 2.178379 1.691048 1.538517 2.190926 2.417914 2.514365 1.946872 2.139606 3.353868 1.491309 2.330289 1.701509 0.874086 1.689612 1.415198 1.740182 2.383206 3.277386 2.190715 2.373863 2.241392 2.328353 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0.00001 -0.03783 0.04918 0.51915 0.00015 0.00002 1.02923 0.69636 0.83980 1.28049 0.29475 -0.13350 0.16218 -0.24404 -0.12368 -0.01821 -0.00388 -0.06395 -0.00660 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 N 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 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 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 N 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 1.13263 0.85910 0.97288 0.93559 0.86002 1.12468 1.36199 0.23157 0.35971 0.55519 1.13274 0.85890 0.98546 0.93691 1.24225 0.86957 1.18635 0.43294 0.21112 0.43251 1.15969 0.83068 0.90883 0.52941 0.88978 0.98723 1.03566 0.11443 0.02726 0.32610 1.17427 0.81469 0.76570 0.51010 0.93225 0.85895 0.84460 0.14853 0.09452 0.25761 0.50382 0.23841 0.50318 0.23495 0.47542 0.15182 Mulliken charges: 1 1 2 3 4 5 6 7 O O N C H H H -0.393357 -0.288749 0.190922 -0.401216 0.257773 0.261863 0.372763 0.00000 -4.96919577e-02 5.17904233e-01 -6.11905527e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1263 1.3164 -0.0002 1.3224 -20.1305 -23.9527 -24.6656 5.1941 -0.0002 -0.0002 2.7858 -1.0364 -1.7494 5.1941 -0.0002 -0.0002 -2.2686 6.1199 -0.0015 -3.0609 -4.7616 -0.0009 -1.3098 -2.3667 -0.0009 0.0001 -110.6649 -125.8926 -22.0581 9.1914 0.0017 -2.6362 0.0020 0.0037 0.0026 -42.5466 -28.0347 -27.7321 -0.0002 0.0007 -2.7637 0 -244.7139023 1.406E-9 5.84E-4 2.0711486,-0.7705451,-1.3006034,3.8616594,-0.0001706,-0.0001418 C01 [X(C1H3N1O2)] -0.049692 0.5179042 -0.0000612 @ -0.000136993 -0.000813257 0.000000828 -0.000390995 0.001640204 0.000001380 0.000473416 -0.001378125 -0.000004521 -0.000491780 -0.000682167 0.000001521 0.000465282 0.000213367 -0.000000119 0.000108993 0.000431095 0.000000376 -0.000027923 0.000588883 0.000000536 58.0162 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000159844 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH3NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 58.0162 0 1 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20460.inp" -scrdir="/scratch/" chk=000159844-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 000159844 1 2 3 4 5 6 7 16 16 14 12 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 1 1 1 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| 0.001635 0.000583 0.005218 0.002069 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.180244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 119.9021498162 46 108 46 16 16 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; 0.000000 2.375886 0.000000 1.509166 1.289617 0.000000 2.354946 2.385630 1.324143 0.000000 2.451850 3.311402 2.073852 1.086851 0.000000 3.365802 2.684354 2.065181 1.088190 1.922526 0.000000 1.001527 2.272472 1.964610 3.119204 3.403230 4.015014 0.000000 CH3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 58.0162 AuxInfo=1/0/N:4,3,1,2/CRV:1.3,4.1/rA:7OO1NC3HHH/rB:;s1s2;s3;s4;s4;s1;/rC:;;;;;;; 10.8637445 10.3996088 5.3133056 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= 465 NPrTT= 2439 LenC2= 463 LenP2D= 1963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 46 RedAO= T EigKep= 9.40D-03 NBF= 46 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 46 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= 46 46 46 46 46 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -244.542657530246 -244.598660697181 -0.056003166936 -244.629106219148 -0.030445521967 -243.125820352300 1.503285866848 -244.508963834687 -1.383143482386 -244.700572045677 -0.191608210991 -244.667828866551 0.032743179126 -244.705967663463 -0.038138796912 -244.712811422780 -0.006843759316 -244.713866871877 -0.001055449098 -244.713883232453 -0.000016360576 -244.713905492941 -0.000022260487 -244.713905491783 0.000000001158 -244.713905490397 0.000000001386 -244.713905498090 -0.000000007692 -244.713905498224 -0.000000000134 -244.713905498232 -0.000000000008 -244.713905498232 0.000000000000 -244.713905498 18 2.437673407149e+02 -8.152416126509e+02 2.068582166215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1475465. IVT= 25540 IEndB= 25540 NGot= 939524096 MDV= 938913736 LenX= 938913736 LenY= 938911179 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= 1081 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1450458. 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.00D-15 4.17D-09 XBig12= 1.21D+02 9.86D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.00D-15 4.17D-09 XBig12= 5.74D+01 1.85D+00. 21 vectors produced by pass 2 Test12= 2.00D-15 4.17D-09 XBig12= 3.09D-01 1.88D-01. 21 vectors produced by pass 3 Test12= 2.00D-15 4.17D-09 XBig12= 1.75D-04 3.15D-03. 15 vectors produced by pass 4 Test12= 2.00D-15 4.17D-09 XBig12= 2.00D-08 4.01D-05. 2 vectors produced by pass 5 Test12= 2.00D-15 4.17D-09 XBig12= 1.79D-12 2.94D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 101 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 41.598 -5.187 35.661 0.002 0.000 10.333 93.925 -29.670 100.311 0.006 -0.002 13.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT38.700S Fri Sep 1 16:04:04 2017 -18.82276 -18.79214 -14.18920 -9.95218 -1.07760 -0.94431 -0.80230 -0.57641 -0.50579 -0.46004 -0.44116 -0.40112 -0.38006 -0.27616 -0.25165 -0.21916 -0.07896 -0.03791 0.04469 0.09948 0.12145 0.14521 0.23423 0.27420 0.30001 0.42120 0.45812 0.48617 0.51080 0.54954 0.61380 0.62602 0.70191 0.74002 0.78231 0.82319 0.90140 0.97214 1.14256 1.16921 1.52856 1.63471 22.41240 31.24651 41.41649 41.50051 1-A. 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