Gaussian 09 GINC-KIMIK2120 CBGUSER 000006422 EM64L-G09RevD.01 14-Apr-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 113.01540959999998 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18287.inp" -scrdir="/scratch/" chk=000006422.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 000006422 1 2 3 4 5 6 7 8 19 19 19 16 16 12 12 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1 1 1 0 0 0 0 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 2 3 4 4 5 6 6 6 6 7 8 7 7 1.357 1.3567 1.357 1.3556 0.981 1.2232 1.4939 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 7 1 1 1 2 2 3 4 4 5 4 6 6 6 6 6 6 7 7 7 8 2 3 7 3 7 7 5 6 6 111.9396 106.8866 106.89 112.3095 106.8606 112.0114 111.5379 123.6872 112.0434 124.2437 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 8 8 1 1 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 4 5 4 5 4 5 -0.6716 -178.8956 0.0026 -178.2097 -120.2984 61.4893 119.9736 -58.2388 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 35 100 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= 990 NPrTT= 5403 LenC2= 959 LenP2D= 3808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.93D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00846 0.02273 0.04125 0.10667 0.11330 0.15949 0.21214 0.24619 0.25085 0.25188 0.30850 0.32035 0.41923 0.51075 0.52215 0.53673 0.53898 0.87111 RFO step: Lambda=-1.79882538D-06. 1 2 0.00081007 0.00000070 0.00001259 0.00001258 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 2.64408 2.65979 2.65973 2.60363 1.88290 2.34405 2.93594 1.92932 1.88041 1.88028 1.99430 1.87999 1.91251 1.91278 2.20950 1.93022 2.14346 -0.00026 3.13986 0.01547 -3.12753 -2.09640 1.04379 2.12736 -1.01564 -0.00072 0.00019 0.00005 0.00014 -0.00019 -0.00055 -0.00023 0.00015 0.00006 0.00007 0.00010 -0.00001 -0.00012 -0.00010 -0.00018 0.00000 0.00019 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00008 0.00009 -0.00043 0.00035 0.00022 0.00002 0.00007 -0.00056 -0.00082 0.00069 0.00058 0.00052 -0.00025 0.00019 -0.00052 -0.00046 0.00005 -0.00037 0.00043 -0.00028 0.00012 0.00002 0.00039 -0.00017 0.00020 0.00018 0.00055 -0.00139 0.00038 0.00012 0.00037 -0.00045 -0.00036 -0.00007 0.00044 -0.00020 0.00001 0.00125 -0.00093 -0.00021 -0.00004 -0.00073 0.00012 0.00061 0.00000 -0.00009 0.00090 0.00082 0.00045 0.00037 0.00173 0.00165 -0.00182 0.00073 0.00034 0.00039 -0.00037 -0.00091 -0.00089 0.00113 0.00038 0.00053 0.00099 -0.00074 -0.00073 -0.00051 -0.00071 -0.00029 0.00100 -0.00027 0.00003 0.00092 0.00121 0.00028 0.00057 0.00191 0.00220 2.64227 2.66052 2.66007 2.60403 1.88252 2.34313 2.93506 1.93045 1.88079 1.88080 1.99529 1.87925 1.91179 1.91227 2.20879 1.92993 2.14446 -0.00053 3.13989 0.01639 -3.12632 -2.09612 1.04436 2.12927 -1.01344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000723 0.000213 0.001928 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551137e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 6 6 6 6 7 8 7 7 1.3992 1.4075 1.4075 1.3778 0.9964 1.2404 1.5536 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 7 1 1 1 2 2 3 4 4 5 4 6 6 6 6 6 6 7 7 7 8 2 3 7 3 7 7 5 6 6 110.5417 107.7393 107.7319 114.2651 107.7154 109.5788 109.594 126.5953 110.5933 122.8114 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 8 8 1 1 2 2 3 4 4 6 6 6 6 6 7 7 7 7 7 7 7 5 6 4 5 4 5 4 -0.0148 179.9008 0.8862 -179.1943 -120.1147 59.8048 121.8888 -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 = 0.0001 1 0 0 0 0 0 0 0 0 113.01540959999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.179804 0.000000 2.180121 2.179422 0.000000 2.517743 3.325771 3.318218 0.000000 3.522997 2.937639 2.907953 2.274431 0.000000 1.357012 1.356659 1.356993 2.364137 2.405039 0.000000 2.369000 2.364588 2.358271 1.355555 1.223178 1.493857 0.000000 3.498613 4.120745 4.102894 0.980984 2.402972 3.236601 1.947703 0.000000 3.8073227 2.4550807 2.0348939 -10.18518 -10.09370 -1.25603 -1.16101 -1.15854 -1.08926 -1.00430 -0.74302 -0.63147 -0.57907 -0.56345 -0.55033 -0.46190 -0.45491 -0.42444 -0.42299 -0.41407 -0.38905 -0.38822 -0.37367 -0.37070 -0.32879 -0.28566 -0.11686 -0.00198 0.04271 0.08505 0.09718 0.12096 0.18877 0.23508 0.23984 0.26224 0.30029 0.31996 0.35934 0.40141 0.46775 0.55454 0.57473 0.59527 0.66604 0.70845 0.71917 0.74783 0.78391 0.80682 0.84433 0.85673 0.89145 0.94546 1.03976 1.06660 1.13215 1.16360 1.48616 1.62227 1.76396 1.84173 2.09638 22.15484 22.40368 41.38782 41.46914 52.87987 52.90468 53.01823 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 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 -24.33342 -24.33326 -24.32826 -18.86238 -18.82091 -10.18518 -10.09370 -1.25603 -1.16101 -1.15854 -1.08926 -1.00430 -0.74302 -0.63147 -0.57907 -0.56345 -0.55033 -0.46190 -0.45491 -0.42444 -0.42299 -0.41407 -0.38905 -0.38822 -0.37367 -0.37070 -0.32879 -0.28566 -0.11686 -0.00198 0.04271 0.08505 0.09718 0.12096 0.18877 0.23508 0.23984 0.26224 0.30029 0.31996 0.35934 0.40141 0.46775 0.55454 0.57473 0.59527 0.66604 0.70845 0.71917 0.74783 0.78391 0.80682 0.84433 0.85673 0.89145 0.94546 1.03976 1.06660 1.13215 1.16360 1.48616 1.62227 1.76396 1.84173 2.09638 22.15484 22.40368 41.38782 41.46914 52.87987 52.90468 53.01823 0.00016 0.00017 0.57955 0.00000 0.00000 -0.00001 0.00000 -0.07006 0.00233 -0.11738 0.01129 -0.00604 0.03247 0.02478 -0.03314 -0.00069 0.03188 -0.00096 0.00009 -0.00269 -0.00002 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S 1.13099 0.86123 1.03293 0.89613 1.37936 1.14352 1.40868 0.45870 0.31855 0.49281 1.13100 0.86125 1.03253 0.90051 1.35928 1.35418 1.21691 0.45406 0.45312 0.36501 1.13100 0.86125 1.03263 0.90034 1.36455 1.34891 1.21671 0.45763 0.44977 0.36502 1.13230 0.85944 0.95537 0.86553 1.07098 1.14961 1.25140 0.25795 0.33440 0.49302 1.13255 0.85911 0.98373 0.84436 1.24037 1.14366 0.99235 0.35274 0.27262 0.34654 1.17466 0.81398 0.83807 0.17359 0.92086 0.72753 0.72774 0.10750 0.07621 0.06066 1.17448 0.81416 0.81887 0.16534 0.91149 0.83123 0.76772 0.14609 0.07569 0.16753 0.47213 0.11793 2.3984 1.4883 0.0139 2.8227 -32.9206 -42.1097 -37.8172 5.2353 -0.0270 -0.0256 4.6952 -4.4939 -0.2013 5.2353 -0.0270 -0.0256 13.1363 -2.0849 -0.0113 -2.8152 14.2064 -0.1691 0.0394 0.3976 0.0107 -0.0836 -280.6322 -194.3870 -97.4639 34.9025 -0.2561 3.1679 -0.0354 0.0266 0.0133 -84.2937 -73.4503 -47.6647 -0.1386 -0.1475 -2.7324 0 0 0 0 0 0 0 0 113.01540959999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.266905 0.000000 2.266775 2.273241 0.000000 2.613367 3.381999 3.395558 0.000000 3.635622 2.954823 2.943785 2.339790 0.000000 1.399189 1.407499 1.407471 2.412029 2.457838 0.000000 2.481575 2.420826 2.421030 1.377783 1.240416 1.553635 0.000000 3.609726 4.174344 4.186288 0.996386 2.467689 3.296984 1.963282 0.000000 3.5367772 2.3456355 1.9424876 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= 72 72 72 72 72 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 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= 990 NPrTT= 5403 LenC2= 953 LenP2D= 3766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.83D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -526.062242259260 -526.112683516744 -0.050441257484 -526.161954240780 -0.049270724036 -525.646847522806 0.515106717974 -526.201947064276 -0.555099541470 -526.251801187793 -0.049854123516 -526.255114628823 -0.003313441031 -526.255290292138 -0.000175663315 -526.255294665328 -0.000004373190 -526.255314910705 -0.000020245377 -526.255314797963 0.000000112742 -526.255314951053 -0.000000153089 -526.255314968240 -0.000000017187 -526.255314975478 -0.000000007238 -526.255314975575 -0.000000000098 -526.255314975578 -0.000000000003 -526.255314975582 -0.000000000003 -526.255314976 17 5.247850697082e+02 -1.915445873651e+03 5.301930610422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383778. IVT= 35126 IEndB= 35126 NGot= 2818572288 MDV= 2815082657 LenX= 2815082657 LenY= 2815077032 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43590903e-01 5.85560308e-01 5.48051594e-03 1 2 3 4 5 6 7 8 9 9 9 8 8 6 6 1 -0.013776226 0.040551881 -0.000566756 -0.010639253 -0.021784604 0.037706464 -0.010012564 -0.022579131 -0.037283304 -0.008527815 0.023499579 0.000917599 0.012502688 -0.032897724 0.001097028 -0.001040757 0.010084839 0.000543261 0.019946630 0.005072935 -0.002441809 0.011547299 -0.001947775 0.000027517 0.040551881 0.018685526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -526.264784266469 -526.265007499968 -0.000223233500 -526.265001976753 0.000005523215 -526.265009586024 -0.000007609270 -526.265009881776 -0.000000295752 -526.265026537390 -0.000016655615 -526.265026569346 -0.000000031956 -526.265026564891 0.000000004455 -526.265026574018 -0.000000009126 -526.265026575190 -0.000000001173 -526.265026575289 -0.000000000099 -526.265026575292 -0.000000000003 -526.265026575291 0.000000000001 -526.265026575 13 5.241935021600e+02 -1.896558224092e+03 5.212359783173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383778. IVT= 35126 IEndB= 35126 NGot= 2818572288 MDV= 2815082657 LenX= 2815082657 LenY= 2815077032 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= 2628 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 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 -24.333033 -24.332219 -24.332113 -18.869234 -18.827689 -10.187456 -10.101176 -1.222012 -1.144019 -1.142455 -1.078252 -1.001980 -0.727873 -0.624376 -0.563396 -0.548318 -0.536807 -0.465059 -0.448484 -0.415727 -0.414546 -0.410476 -0.388518 -0.384440 -0.372705 -0.369973 -0.330724 -0.289988 -0.123117 -0.014491 0.018711 0.023544 0.058015 0.089155 0.166096 0.212510 0.241197 0.248046 0.301818 0.317103 0.357979 0.399343 0.451994 0.549211 0.571653 0.589860 0.661585 0.707157 0.713208 0.749293 0.777702 0.799676 0.849332 0.852800 0.892449 0.935916 1.016504 1.053681 1.121662 1.140324 1.495974 1.615039 1.731861 1.824459 2.079008 22.152982 22.373665 41.382130 41.459882 52.862821 52.893818 53.004604 37.166531 37.166925 37.166970 29.115845 29.116860 15.965856 15.957142 3.279725 3.862727 3.866595 2.561246 2.866602 2.268996 2.617292 2.246521 2.705316 2.672412 2.570023 1.893849 2.994170 3.130930 2.820791 3.218895 3.330100 2.931916 3.524725 2.465873 2.611917 2.585960 2.163266 3.165885 4.034455 3.394796 2.952791 2.084995 2.413978 1.421674 1.771665 1.840479 1.503783 1.488325 2.588776 3.466572 2.559386 2.758290 2.466011 2.934003 3.023170 2.906279 3.201709 2.971212 2.927839 2.981564 3.258131 3.003988 3.426021 3.315821 3.420224 3.409538 3.316793 4.829226 5.121064 6.279506 6.320380 6.469424 57.408897 57.378306 105.856175 105.843756 135.444204 135.439170 135.435100 5.241935021600D+02 PT130.600S 2017-04-14T12:37:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 F F F O O C C H -0.122911 -0.127844 -0.127800 -0.369998 -0.168022 0.379218 0.127419 0.409939 0.00000 -10.18746 -10.10118 -1.22201 -1.14402 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0.00044 -0.00008 0.00166 -0.00037 -0.00058 0.00301 -0.00001 0.00477 0.00799 -0.04780 0.06185 0.06818 0.00002 0.05261 0.03283 -0.00016 0.00216 -0.00081 0.03466 -0.01598 -0.00031 -0.08577 0.00220 0.00004 0.01747 0.00021 1.09641 -0.61510 0.41633 -0.00097 -0.73488 -0.62872 -0.03685 0.00304 -0.44195 -0.43427 0.00155 -0.79760 0.03318 -0.16503 0.10966 -0.00994 -0.29800 -0.59766 -0.11848 -0.02046 -0.01088 -1.29341 -0.66150 -0.65586 0.09962 -1.61407 -0.00954 0.01579 0.00262 0.18919 -0.33107 0.28067 -0.22526 -0.00331 -0.17610 -0.27710 -0.05106 0.06347 -0.01259 0.00397 0.00034 -0.01179 0.02626 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S 1.13105 0.86120 1.03515 0.90659 1.37055 1.12836 1.40697 0.46162 0.33767 0.49540 1.13105 0.86122 1.03427 0.91141 1.37054 1.34146 1.19184 0.46931 0.45975 0.37629 1.13105 0.86122 1.03430 0.91131 1.37127 1.33402 1.19855 0.46958 0.45556 0.38009 1.13237 0.85936 0.95933 0.88024 1.06397 1.12794 1.25244 0.26604 0.33585 0.49626 1.13261 0.85905 0.98742 0.85246 1.24412 1.11680 0.99508 0.36414 0.26477 0.35202 1.17489 0.81394 0.83315 0.25339 0.88949 0.69853 0.69914 0.10519 0.07239 0.05937 1.17459 0.81419 0.81813 0.19543 0.88818 0.82200 0.75138 0.13457 0.06879 0.17132 0.46621 0.12483 Mulliken charges: 1 1 2 3 4 5 6 7 8 F F F O O C C H -0.134554 -0.147138 -0.146952 -0.373807 -0.168456 0.400519 0.161430 0.408957 0.00000 1.01867210e+00 6.25669697e-01 2.05482812e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5892 1.5903 0.0052 3.0386 -32.6286 -42.3018 -38.1540 5.2127 0.0123 0.0144 5.0662 -4.6070 -0.4592 5.2127 0.0123 0.0144 15.2888 -1.7815 0.1651 -2.5140 14.4696 0.1212 0.2983 0.4801 0.1477 0.0387 -288.6589 -205.0078 -104.0452 37.4456 -0.1831 4.4299 0.0335 -0.3002 -0.0102 -88.0360 -76.8523 -50.5062 0.1023 -0.1367 -2.4659 0 -526.2650266 2.688E-9 3.556E-4 3.7665925,-3.4251815,-0.341411,3.8755468,0.0091638,0.010715 C01 [X(C2H1F3O2)] 1.0186721 0.6256697 0.0020548 @ 0.000250011 -0.000682630 0.000018281 -0.000018211 -0.000168339 0.000139445 0.000028419 -0.000116289 -0.000002397 0.000357289 -0.000001012 0.000000781 -0.000134565 0.000561659 -0.000027507 -0.000022168 0.001099686 -0.000172122 -0.000267940 -0.000789092 0.000043619 -0.000192834 0.000096016 -0.000000100 113.01540959999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000006422 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2HF3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 113.01540959999998 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21775.inp" -scrdir="/scratch/" chk=000006422-Freq.chk nprocshared=12 mem=21GB #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 000006422 1 2 3 4 5 6 7 8 19 19 19 16 16 12 12 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1 1 1 0 0 0 0 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| 0.001093 0.000350 0.025660 0.009218 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.686451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 324.8636976476 72 172 72 28 28 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 0 113.01540959999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.266904 0.000000 2.266775 2.273241 0.000000 2.613367 3.381999 3.395559 0.000000 3.635622 2.954822 2.943786 2.339791 0.000000 1.399188 1.407498 1.407472 2.412029 2.457838 0.000000 2.481575 2.420825 2.421030 1.377783 1.240416 1.553635 0.000000 3.609726 4.174344 4.186288 0.996387 2.467689 3.296985 1.963282 0.000000 C2HF3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 113.01540959999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4,5)/CRV:1.3,7.1/rA:8FFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 3.5367761 2.3456357 1.9424875 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= 990 NPrTT= 5403 LenC2= 953 LenP2D= 3766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 4.83D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -526.054502986295 -526.098242979892 -0.043739993596 -526.162182595002 -0.063939615110 -525.435109309303 0.727073285699 -526.184090257879 -0.748980948576 -526.254512661430 -0.070422403551 -526.264615422386 -0.010102760956 -526.264979425846 -0.000364003460 -526.265017206654 -0.000037780808 -526.265021982619 -0.000004775965 -526.265023554780 -0.000001572161 -526.265018775601 0.000004779179 -526.265018796021 -0.000000020420 -526.265018795123 0.000000000898 -526.265018807302 -0.000000012179 -526.265018811963 -0.000000004660 -526.265018811985 -0.000000000022 -526.265018811992 -0.000000000007 -526.265018812 18 5.241934910067e+02 -1.896558172487e+03 5.212359650212e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384182. IVT= 35530 IEndB= 35530 NGot= 2818572288 MDV= 2815082253 LenX= 2815082253 LenY= 2815076628 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= 2628 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= 2818572132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4349643. 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= 2628 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= 4.56D-15 3.70D-09 XBig12= 6.58D+01 6.11D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.56D-15 3.70D-09 XBig12= 2.49D+01 9.42D-01. 24 vectors produced by pass 2 Test12= 4.56D-15 3.70D-09 XBig12= 1.40D-01 1.21D-01. 24 vectors produced by pass 3 Test12= 4.56D-15 3.70D-09 XBig12= 3.26D-04 4.66D-03. 24 vectors produced by pass 4 Test12= 4.56D-15 3.70D-09 XBig12= 7.46D-08 5.16D-05. 7 vectors produced by pass 5 Test12= 4.56D-15 3.70D-09 XBig12= 1.49D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 4.56D-15 3.70D-09 XBig12= 2.02D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 130 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 32.015 0.233 35.273 -0.001 0.001 21.448 45.116 -4.249 82.091 -0.001 0.000 35.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT79.400S 2017-04-14T12:38:07.000+02:00 -24.33303 -24.33222 -24.33211 -18.86923 -18.82769 -10.18745 -10.10118 -1.22201 -1.14402 -1.14245 -1.07825 -1.00198 -0.72787 -0.62437 -0.56340 -0.54832 -0.53681 -0.46506 -0.44848 -0.41573 -0.41454 -0.41047 -0.38852 -0.38444 -0.37271 -0.36997 -0.33072 -0.28999 -0.12312 -0.01449 0.01871 0.02354 0.05802 0.08915 0.16609 0.21250 0.24117 0.24805 0.30181 0.31711 0.35797 0.39933 0.45200 0.54920 0.57166 0.58986 0.66158 0.70715 0.71321 0.74930 0.77770 0.79967 0.84932 0.85280 0.89244 0.93592 1.01651 1.05368 1.12163 1.14031 1.49597 1.61504 1.73186 1.82444 2.07901 22.15298 22.37366 41.38213 41.45988 52.86282 52.89382 53.00461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 F F F O O C C H -0.134561 -0.147137 -0.146951 -0.373799 -0.168442 0.400519 0.161406 0.408966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 F F F O O C C -0.134561 -0.147137 -0.146951 0.035166 -0.168442 0.400519 0.161406 0.00000 1.05351981e+00 5.64955228e-01 -6.88877639e-04 3.20152009e+01 2.33143946e-01 3.52727543e+01 -7.06552584e-04 9.47767959e-04 2.14483601e+01 -28.5252 -3.7655 0.0005 0.0013 0.0015 4.1190 9.5390 227.1681 231.2960 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 -28.5181 227.1674 231.2956 357.3635 373.2836 439.9899 521.6031 593.8067 615.1420 709.7880 713.9436 1018.8566 1029.3930 1069.3320 1130.7768 1335.2640 1680.6589 3515.7885 11.8775 10.5114 13.2798 10.2144 17.0009 11.1641 14.0640 6.0812 1.2906 8.0498 6.7168 5.2345 12.4418 12.9764 2.6684 2.9296 11.3969 1.0647 0.0057 0.3196 0.4186 0.7686 1.3957 1.2734 2.2544 1.2634 0.2877 2.3894 2.0172 3.2015 7.7677 8.7424 2.0103 3.0775 18.9669 7.7538 1.2739 0.0239 1.3459 2.2551 1.5537 0.0655 7.0806 66.0320 123.3249 11.9204 57.3355 339.3705 280.6129 166.5578 77.6312 19.5016 219.3923 56.9992 9 9 9 8 8 6 6 1 0.00 0.00 -0.26 0.05 0.22 0.12 -0.05 -0.21 0.13 0.00 0.00 0.51 0.00 0.00 -0.47 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.56 -0.02 0.00 -0.11 0.43 -0.09 -0.05 -0.41 0.09 -0.06 0.00 0.00 0.17 -0.01 0.00 0.30 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 -0.01 0.66 0.50 0.01 0.00 -0.26 0.00 -0.05 -0.29 0.01 0.04 -0.35 0.09 0.00 0.42 0.08 0.01 -0.01 -0.16 -0.01 0.03 -0.12 0.00 -0.31 0.39 0.01 0.13 -0.01 0.00 0.26 0.10 0.16 0.27 0.10 -0.17 -0.50 0.01 0.00 -0.19 -0.15 0.00 0.05 -0.02 0.00 -0.14 -0.14 0.00 -0.46 0.46 0.00 0.44 0.15 -0.01 0.04 -0.33 -0.19 0.04 -0.32 0.20 0.04 0.23 0.00 -0.56 0.11 0.00 0.02 0.03 0.00 -0.15 0.29 0.00 0.02 0.06 0.00 0.00 0.01 0.46 0.00 0.34 -0.15 0.00 -0.35 -0.13 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 -0.24 0.00 0.00 0.62 -0.21 0.42 -0.01 0.08 -0.11 -0.35 0.09 -0.09 0.36 -0.24 -0.13 0.00 0.19 -0.20 0.00 0.07 0.29 0.00 0.10 -0.22 0.00 -0.20 0.39 0.00 -0.04 -0.23 0.00 -0.06 0.10 -0.13 -0.06 0.10 0.13 -0.01 0.23 0.00 -0.15 -0.22 0.00 0.21 -0.03 0.00 0.26 0.00 0.00 0.05 0.81 0.00 0.00 0.00 -0.02 -0.04 -0.03 0.04 0.03 0.03 0.03 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.99 -0.04 0.28 0.00 -0.07 -0.13 0.25 -0.07 -0.14 -0.25 0.08 0.22 -0.01 0.01 -0.23 -0.01 -0.11 0.02 0.00 0.26 -0.06 0.02 0.14 0.73 0.03 0.00 0.01 -0.03 -0.09 -0.07 0.09 0.09 0.06 0.07 0.00 0.01 0.17 0.00 -0.01 0.16 0.00 0.00 0.03 0.01 0.00 -0.62 0.00 0.02 -0.72 0.01 0.01 0.00 0.07 0.04 -0.07 0.07 0.05 0.07 0.09 0.32 0.00 0.08 -0.16 0.00 -0.26 -0.13 0.00 -0.20 -0.17 0.00 0.02 -0.83 0.00 0.00 0.00 0.05 -0.10 -0.10 0.23 0.10 0.10 0.22 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.88 0.00 0.00 0.15 0.00 0.00 -0.23 0.10 -0.31 0.00 -0.02 -0.08 0.06 -0.02 -0.09 -0.06 0.03 0.09 0.00 0.09 -0.07 0.00 -0.12 0.89 -0.01 -0.13 -0.15 0.00 0.02 -0.01 0.00 -0.04 0.04 0.00 -0.05 -0.03 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