Gaussian 09 GINC-KIMIK2125 CBGUSER 000037017 EM64L-G09RevD.01 4-May-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 254.27217000000002 0 1 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32658.inp" -scrdir="/scratch/" chk=000037017.chk nprocshared=8 mem=31GB #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 000037017 1 2 3 4 5 127 79 35 12 1 126.9004000 78.9183361 34.9688527 12.0000000 1.0078250 5 3 3 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 4 4 4 4 5 2.0831 1.9452 1.7699 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 109.3593 109.3473 113.726 109.2421 106.5071 108.5561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 1 2 4 4 4 4 3 5 5 5 2 2 3 3 119.6488 -120.5246 121.9555 -117.5199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 406 NPrTT= 1652 LenC2= 407 LenP2D= 1461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T EigKep= 1.57D-02 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05022 0.08697 0.10299 0.12474 0.17091 0.19245 0.21765 0.27037 0.34603 RFO step: Lambda=-7.06540086D-06. 1 2 3 0.00293267 0.00001899 0.00000000 0.00002511 0.00001945 0.00001945 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 4.15717 3.78997 3.50319 2.07068 1.96209 1.95794 1.86065 1.94140 1.85847 1.87645 2.21465 -2.09819 2.10278 -2.08221 -0.00012 -0.00117 0.00021 -0.00009 -0.00002 -0.00020 0.00034 0.00015 0.00030 -0.00056 -0.00006 -0.00030 -0.00035 -0.00005 0.00434 -0.00813 0.00548 0.00002 0.00297 -0.00212 -0.00421 -0.00094 0.00605 -0.00161 0.00154 -0.00443 -0.00570 -0.00127 -0.00228 -0.00378 -0.00035 -0.00020 -0.00016 -0.00184 0.00300 0.00190 0.00081 -0.00370 -0.00016 -0.00178 -0.00251 -0.00073 0.00206 -0.01190 0.00513 -0.00018 0.00281 -0.00401 -0.00124 0.00097 0.00685 -0.00533 0.00137 -0.00620 -0.00818 -0.00198 4.15922 3.77806 3.50833 2.07050 1.96490 1.95393 1.85941 1.94237 1.86532 1.87112 2.21602 -2.10439 2.09460 -2.08419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001166 0.000398 0.007973 0.002934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241236e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 4 4 4 5 2.1999 2.0056 1.8538 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 112.4193 112.1819 106.6075 111.2338 106.4824 107.5125 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006 D1 D2 D3 1 1 1 4 4 4 3 5 5 2 2 3 126.8903 -120.2177 120.4803 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 1 0 0 0 0 0 254.27217000000002 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.287755 0.000000 3.148756 3.030782 0.000000 2.083070 1.945192 1.769921 0.000000 2.713855 2.487117 2.357468 1.092737 0.000000 2.3943674 0.9221602 0.6792143 -7.02344 -0.85907 -0.76660 -0.69202 -0.58936 -0.45940 -0.42553 -0.41286 -0.30099 -0.29999 -0.27706 -0.27082 -0.25481 -0.24417 -0.10712 -0.06315 -0.02870 0.01792 0.02564 0.03723 0.05754 0.06359 0.06678 0.14597 0.24990 0.26122 0.30564 0.39836 0.44293 0.44468 0.57338 0.64648 0.67002 0.68668 0.72411 0.75550 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S 1.03860 0.95192 0.74446 1.05336 1.03870 0.31025 0.78794 0.76685 0.01773 0.02109 0.01996 1.21942 0.75852 1.15360 1.16726 1.32338 0.34476 0.34990 0.48821 0.01368 0.01762 0.01637 0.74386 1.22399 0.97439 1.01157 1.09465 0.89911 1.80236 1.78506 1.80042 0.22735 0.22848 0.22726 0.91863 0.70169 0.89716 0.92970 0.53687 0.87467 1.17452 0.81410 0.73063 0.92511 0.81458 0.77485 0.96789 0.20822 0.16372 0.34793 0.50374 0.09393 -0.6110 -0.2378 -1.0453 1.2339 -53.3711 -55.3677 -52.6452 0.5961 -0.8866 -0.7831 0.4235 -1.5730 1.1495 0.5961 -0.8866 -0.7831 21.8567 22.5070 -15.4779 13.1412 0.8010 2.4603 11.6643 7.9548 -0.7133 0.0769 -626.0788 -438.1755 -97.4565 1.3741 -6.6926 -12.3996 3.1530 2.5665 1.4644 -177.3238 -129.2130 -92.0013 -6.6868 4.4513 -2.5154 0 0 0 0 0 254.27217000000002 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.496721 0.000000 3.369788 3.186217 0.000000 2.199877 2.005563 1.853811 0.000000 2.723613 2.543616 2.420703 1.095757 0.000000 2.1649425 0.8140184 0.6007251 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 52 52 52 52 52 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 406 NPrTT= 1652 LenC2= 406 LenP2D= 1439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T EigKep= 1.78D-02 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 52 52 52 52 52 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -523.373566065351 -523.383885298607 -0.010319233256 -523.390786631523 -0.006901332916 -523.394218707047 -0.003432075524 -523.394918767237 -0.000700060190 -523.395008484813 -0.000089717576 -523.395010801824 -0.000002317011 -523.395010943465 -0.000000141641 -523.395010946331 -0.000000002866 -523.395010946344 -0.000000000013 -523.395010946344 0.000000000000 -523.395010946 11 5.053676759456e+02 -1.452617090135e+03 3.130235152275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850691. IVT= 27400 IEndB= 27400 NGot= 4160749568 MDV= 4159772038 LenX= 4159772038 LenY= 4159768893 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.40405537e-01 -9.35702809e-02 -4.11254915e-01 1 2 3 4 5 53 35 17 6 1 -0.040176052 -0.012384160 0.002277826 0.023427293 -0.020971544 0.003584881 0.011930353 0.042254893 0.008831469 0.010238108 -0.007674454 -0.012640727 -0.005419702 -0.001224735 -0.002053449 0.042254893 0.018508672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.406377991856 -523.406420703877 -0.000042712021 -523.406413480047 0.000007223830 -523.406425000945 -0.000011520899 -523.406425528328 -0.000000527383 -523.406425559241 -0.000000030913 -523.406425560126 -0.000000000885 -523.406425560262 -0.000000000136 -523.406425560261 0.000000000002 -523.406425560 9 5.050459252271e+02 -1.442033490398e+03 3.079831211501e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850691. IVT= 27400 IEndB= 27400 NGot= 4160749568 MDV= 4159772038 LenX= 4159772038 LenY= 4159768893 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= 1378 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 49 50 51 52 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 -100.733703 -10.058578 -9.212247 -7.038943 -7.023987 -7.023652 -0.829132 -0.760956 -0.682289 -0.593918 -0.443850 -0.414768 -0.399849 -0.298693 -0.295343 -0.277933 -0.272926 -0.257246 -0.250466 -0.134563 -0.079655 -0.054878 0.017894 0.024484 0.036685 0.056974 0.060281 0.063479 0.142340 0.255053 0.265895 0.314678 0.398134 0.440397 0.443674 0.569617 0.650232 0.667927 0.689102 0.731394 0.760415 0.772802 0.916822 1.013262 5.694714 5.855802 5.860457 5.994489 8.599611 12.003601 22.387450 217.473428 137.017007 15.962363 21.398366 20.478504 20.498167 20.498628 1.948052 1.431572 0.856648 1.401682 1.352030 1.455396 1.030708 1.876177 1.908109 1.136872 0.887073 0.619348 0.766261 1.533741 1.382301 2.292285 0.343263 0.209201 0.220865 0.197780 0.323391 0.274041 1.030900 1.290542 1.374079 1.420387 1.131517 1.066372 1.043996 2.815174 2.959863 3.160531 2.590902 2.175635 1.531817 1.606857 2.512425 2.761712 8.661361 16.515905 16.514113 10.847401 34.616265 2.784183 57.372800 561.694380 5.050459252271D+02 PT165.700S Thu May 4 17:09:36 2017 Mulliken charges: 1 1 2 3 4 5 I Br Cl C H 0.249154 0.147286 0.122780 -0.921550 0.402331 0.00000 -7.02365 -0.82913 -0.76096 -0.68229 -0.59392 -0.44385 -0.41477 -0.39985 -0.29869 -0.29534 -0.27793 -0.27293 -0.25725 -0.25047 -0.13456 -0.07965 -0.05488 0.01789 0.02448 0.03669 0.05697 0.06028 0.06348 0.14234 0.25505 0.26589 0.31468 0.39813 0.44040 0.44367 0.56962 0.65023 0.66793 0.68910 0.73139 0.76041 0.77280 0.91682 1.01326 5.69471 5.85580 5.86046 5.99449 8.59961 12.00360 22.38745 217.47343 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 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 -100.73370 -10.05858 -9.21225 -7.03894 -7.02399 -7.02365 -0.82913 -0.76096 -0.68229 -0.59392 -0.44385 -0.41477 -0.39985 -0.29869 -0.29534 -0.27793 -0.27293 -0.25725 -0.25047 -0.13456 -0.07965 -0.05488 0.01789 0.02448 0.03669 0.05697 0.06028 0.06348 0.14234 0.25505 0.26589 0.31468 0.39813 0.44040 0.44367 0.56962 0.65023 0.66793 0.68910 0.73139 0.76041 0.77280 0.91682 1.01326 5.69471 5.85580 5.86046 5.99449 8.59961 12.00360 22.38745 217.47343 -0.00001 0.00009 -0.00021 0.00005 0.00005 -0.00002 0.06824 0.02260 0.42154 -0.29886 -0.04848 0.03039 0.14308 -0.00244 0.00392 0.00408 -0.00549 0.00796 -0.00387 -0.10563 0.11241 0.03292 -0.00716 0.05088 0.00860 -0.01100 0.06476 -0.00446 0.00527 0.00786 0.01798 0.10408 -0.07553 -0.00236 0.01030 -0.07909 0.06094 -0.00513 -0.09987 0.02263 0.03035 0.01223 -0.04672 -0.01572 -0.13553 0.00102 0.00944 -0.08244 -0.05845 -1.84611 0.01901 0.00656 0.00002 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0.05669 -0.00427 -0.00829 0.09659 -0.03042 0.00161 0.11893 -0.02786 -0.05635 -0.03520 0.16649 -0.05056 -0.01548 0.00080 0.00006 -0.01212 -0.00037 0.00438 1.93462 -0.00234 -0.00003 0.01829 -0.00110 0.00000 0.00000 0.00017 0.25330 0.04119 0.16308 0.32320 0.06747 -0.02012 -0.02769 0.01582 0.01034 -0.00704 0.02677 0.02228 -0.00193 0.31666 0.07707 0.10226 -0.05291 0.00352 0.01077 -0.01167 -0.01460 -0.00247 -0.23215 0.04973 -0.15425 -0.11680 -0.49964 0.03873 0.05984 -0.83765 0.30280 -0.04564 -1.09978 0.34692 0.56162 0.30235 -1.64936 0.21842 0.32463 -0.01779 0.00108 0.29276 0.05458 0.14474 -0.51102 0.01421 0.00016 -0.01521 0.00496 -0.00136 -0.00003 -0.00112 0.28286 0.05361 0.20166 0.38752 0.13819 -0.06827 -0.07237 0.01830 -0.02298 0.05756 -0.02241 0.02322 0.00178 0.96613 0.21013 0.24961 -0.48464 0.06278 -0.04210 -0.10842 0.26810 -0.12679 -1.37078 -0.38038 0.49048 0.50798 1.55423 -0.13898 -0.00717 1.55270 -0.66083 0.33473 1.58128 -1.53526 -1.09486 -0.04324 3.54949 -0.66891 -1.09721 0.10154 -0.00064 -0.79700 -0.26779 -0.38756 0.66165 -0.06469 0.00000 0.00007 0.00001 0.00003 -0.00017 0.00007 0.04210 0.04331 -0.12825 0.05050 0.04644 -0.08214 0.44639 -0.11103 0.05280 -0.03575 0.05580 -0.01314 0.01167 -0.13517 0.65885 0.11156 -0.06810 -0.13914 -0.02266 0.03473 0.05964 0.09164 -0.04088 -0.12688 0.09145 -0.86978 0.17445 -0.07774 -0.02645 -0.00273 -0.03107 0.01716 -0.02816 0.08346 0.05626 -0.03485 0.11223 0.05057 0.02200 -0.00323 0.01638 0.01272 -0.00436 -0.02893 0.00389 -0.00039 0.00000 0.00001 0.00005 0.00009 0.00007 0.00010 0.05846 -0.14077 -0.04031 0.01524 0.07181 0.44412 0.07215 0.01114 -0.00655 -0.04974 0.01198 0.00426 -0.00456 -0.11223 -0.13277 0.70110 -0.03737 0.03743 -0.03237 -0.01560 0.07589 -0.07336 -0.00474 -0.40158 -0.76329 -0.00610 0.02280 -0.03944 -0.00131 0.11194 -0.01041 -0.08356 -0.05180 -0.07671 -0.01810 0.05538 0.16602 0.09673 0.00632 -0.01150 -0.00481 -0.01021 -0.00807 0.00731 0.00896 -0.00193 0.00000 0.00035 -0.00010 0.00004 -0.00001 -0.00012 0.02768 -0.00391 -0.03249 -0.16171 0.49112 -0.07496 -0.06268 -0.05212 -0.07584 0.06962 -0.12355 -0.05680 0.00392 0.29875 0.09199 0.11995 0.29563 -0.05566 0.02445 0.08495 -0.16543 0.05891 0.44737 -0.70366 0.34526 0.10570 -0.10504 -0.01290 -0.06512 -0.06202 0.04272 0.01917 -0.22523 -0.08091 0.03330 0.11314 0.05084 -0.39607 0.03920 0.01186 -0.00272 0.02593 0.00517 0.02120 -0.00063 0.00103 0.00004 -0.00060 0.00110 -0.00033 0.00145 -0.00060 0.00046 0.00140 -0.01095 0.00370 0.00939 -0.03526 0.19502 0.01377 -0.00323 0.00393 -0.01917 0.04304 -0.01389 -0.12553 0.72586 0.13093 -0.09376 -0.20225 -0.02907 0.10769 0.07898 0.09190 -0.02255 0.31768 -0.20307 2.53540 -0.17886 -0.05013 0.12598 -0.22893 0.49134 -0.17106 0.04475 -0.33239 -0.39830 0.19985 0.17803 0.02501 -0.60404 0.02196 -0.14068 -0.46932 0.00132 0.73925 0.02345 -0.01493 0.00014 -0.00011 0.00428 -0.00168 -0.00058 -0.00094 -0.00374 -0.00247 -0.00582 -0.01173 0.00699 0.14328 0.02380 -0.01094 0.01011 0.09721 0.03232 0.02258 0.02989 -0.09541 -0.14650 0.84057 -0.08468 0.07766 -0.08910 -0.06806 0.11658 -0.06579 0.04154 1.06354 2.06806 0.01648 -0.31920 -0.19865 -0.16366 -0.23577 -0.14639 0.49937 -0.40438 -0.58320 -0.20529 0.06052 0.46484 0.38863 0.49832 0.09443 0.04326 0.64309 -0.30711 0.15006 -0.00946 -0.05877 0.00005 0.00105 0.00164 -0.00076 0.00024 0.00206 -0.01916 -0.00402 -0.01440 -0.04178 0.16498 -0.03989 -0.03735 0.02649 0.02450 -0.01215 0.05071 0.04424 -0.00269 0.25345 0.10786 0.15396 0.53400 -0.12293 -0.01861 0.10165 -0.18968 0.12034 1.49565 2.09742 -1.07992 -0.42924 0.28765 0.04476 -0.30212 -0.09872 -0.51036 -0.54083 -0.18120 0.38914 -0.22143 0.13548 -0.43662 1.39220 -0.36926 -0.19585 0.03626 -0.20859 -0.09663 -0.18564 -0.05419 -0.02114 -0.00001 -0.00067 -0.00038 0.00017 -0.00001 -0.00008 0.06228 0.01362 0.06346 0.17541 -0.20506 0.02844 0.02354 0.04538 0.05730 -0.04807 0.09876 0.05135 -0.00331 -0.04996 -0.00471 -0.00305 0.05547 -0.01320 -0.00029 0.01157 -0.02205 0.01251 0.18321 0.09262 -0.05469 -0.04098 -0.06609 -0.01696 0.00309 -0.10502 -0.02074 -0.04302 -0.34524 -0.13825 0.05440 0.21283 0.28825 -1.38595 0.12609 0.01167 -0.00538 0.07610 0.02728 0.06966 0.03601 0.00556 0.00000 0.00466 0.00007 -0.00070 0.00012 0.00157 -0.04244 -0.00744 -0.01447 0.01784 -0.10770 0.01746 0.00956 0.06685 0.08684 -0.08708 0.16591 0.09075 -0.00800 -0.08154 0.00871 -0.02362 0.66359 -0.13534 -0.03828 0.13253 -0.24806 0.13705 2.50224 0.88234 -0.59824 -0.35453 -0.12181 0.03251 -0.18512 -0.30079 -0.08096 -0.38358 -0.32581 0.73611 0.18244 -0.09054 -1.60840 2.50836 -0.18354 -0.15223 0.03554 -0.03695 -0.01389 -0.17718 -0.21610 -0.00058 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S 1.04070 0.95303 0.71179 1.04317 1.05637 0.33278 0.79453 0.81587 0.01303 0.02317 0.02330 1.22045 0.76315 1.13272 1.15587 1.34120 0.34250 0.35580 0.51220 0.01186 0.01685 0.01746 0.74388 1.22397 0.97470 1.01158 1.09752 0.90756 1.80181 1.78333 1.80130 0.22753 0.22897 0.22749 0.90978 0.67434 0.90474 0.93233 0.56011 0.91335 1.17478 0.81408 0.73521 0.92929 0.76051 0.72681 0.94690 0.23331 0.17524 0.28793 0.50303 0.11082 Mulliken charges: 1 1 2 3 4 5 I Br Cl C H 0.192255 0.129948 0.075720 -0.784072 0.386150 0.00000 -1.97467801e-01 -1.39047752e-01 -4.49484245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5019 -0.3534 -1.1425 1.2969 -52.8290 -55.2356 -53.1844 0.4259 -0.5391 -0.6027 0.9207 -1.4859 0.5653 0.4259 -0.5391 -0.6027 21.8949 23.2291 -12.4776 14.3575 -0.5117 2.3080 12.3495 8.2630 -0.0276 -0.0694 -693.1441 -475.7153 -95.6578 -3.1048 -8.0151 -18.1695 1.7025 -0.8681 0.0851 -194.7748 -144.7565 -99.4473 -6.1418 3.0743 -4.6317 0 -523.4064256 3.288E-9 6.281E-4 0.6844953,-1.1047478,0.4202525,0.316675,-0.4008096,-0.4481136 C01 [X(C1H1Br1Cl1I1)] -0.1974678 -0.1390478 -0.4494842 @ 0.000080175 0.000258244 0.000084573 -0.000828788 0.000778640 -0.000264039 -0.000110364 0.000278759 -0.000067113 0.000801497 -0.001849130 0.000137715 0.000057480 0.000533487 0.000108864 254.27217000000002 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000037017 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CHBrClI)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.27217000000002 0 1 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3591.inp" -scrdir="/scratch/" chk=000037017-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 000037017 1 2 3 4 5 127 79 35 12 1 126.9004000 78.9183361 34.9688527 12.0000000 1.0078250 5 3 3 0 1 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| 0.001753 0.000609 0.008753 0.003416 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.402813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 105.5980139480 52 102 52 19 19 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 254.27217000000002 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.496721 0.000000 3.369788 3.186217 0.000000 2.199878 2.005563 1.853811 0.000000 2.723613 2.543616 2.420703 1.095756 0.000000 CHBrClI C1 1 C1 1 C1 1 0 0 0 0 0 254.27217000000002 AuxInfo=1/0/N:4,2,3,1/rA:5IBrClCH/rB:;;s1s2s3;s4;/rC:;;;;; 2.1649422 0.8140183 0.6007250 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= 406 NPrTT= 1652 LenC2= 406 LenP2D= 1439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T EigKep= 1.78D-02 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 52 52 52 52 52 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -523.382868450973 -523.391240695992 -0.008372245019 -523.386636103678 0.004604592314 -523.399704149326 -0.013068045648 -523.406276450451 -0.006572301125 -523.406424855237 -0.000148404786 -523.406428761413 -0.000003906177 -523.406429873174 -0.000001111761 -523.406429885272 -0.000000012099 -523.406429885303 -0.000000000031 -523.406429885301 0.000000000002 -523.406429885 11 5.050459240695e+02 -1.442033482706e+03 3.079831148035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1850667. IVT= 27376 IEndB= 27376 NGot= 939524096 MDV= 938546590 LenX= 938546590 LenY= 938543445 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523990 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1823382. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 3.48D-15 5.56D-09 XBig12= 1.86D+02 5.79D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.48D-15 5.56D-09 XBig12= 3.02D+01 1.42D+00. 15 vectors produced by pass 2 Test12= 3.48D-15 5.56D-09 XBig12= 3.21D-01 1.61D-01. 15 vectors produced by pass 3 Test12= 3.48D-15 5.56D-09 XBig12= 1.21D-03 8.56D-03. 15 vectors produced by pass 4 Test12= 3.48D-15 5.56D-09 XBig12= 1.39D-06 2.28D-04. 3 vectors produced by pass 5 Test12= 3.48D-15 5.56D-09 XBig12= 2.18D-10 3.65D-06. 2 vectors produced by pass 6 Test12= 3.48D-15 5.56D-09 XBig12= 1.74D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 80 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.660 -1.759 57.457 -1.041 1.027 24.643 156.008 -6.226 107.169 -3.532 3.194 35.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT41S Thu May 4 17:10:10 2017 -100.73370 -10.05858 -9.21225 -7.03895 -7.02399 -7.02365 -0.82913 -0.76095 -0.68229 -0.59392 -0.44385 -0.41477 -0.39985 -0.29869 -0.29534 -0.27793 -0.27292 -0.25725 -0.25047 -0.13456 -0.07965 -0.05488 0.01789 0.02449 0.03667 0.05698 0.06027 0.06348 0.14234 0.25506 0.26590 0.31468 0.39814 0.44034 0.44368 0.56962 0.65024 0.66792 0.68911 0.73138 0.76042 0.77276 0.91681 1.01326 5.69472 5.85580 5.86044 5.99449 8.59961 12.00361 22.38745 217.47342 1-A. Mulliken charges: 1 1 2 3 4 5 I Br Cl C H 0.192255 0.129939 0.075709 -0.784048 0.386145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 I Br Cl C 0.192255 0.129939 0.075709 -0.397903 0.00000 1.91007393e-01 -1.47327960e-01 4.49617438e-01 8.36604497e+01 -1.75859918e+00 5.74569923e+01 -1.04100047e+00 1.02711270e+00 2.46433740e+01 -7.9138 -5.7944 0.0013 0.0020 0.0024 8.6115 136.2344 170.9701 243.6986 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 136.2323 170.9699 243.6981 488.9036 566.5214 634.2290 1117.9619 1158.8999 3155.0593 50.2646 40.4994 26.2562 6.7012 9.3093 11.2904 1.0536 1.0552 1.0885 0.5496 0.6975 0.9187 0.9437 1.7604 2.6758 0.7759 0.8350 6.3839 0.1244 0.0903 0.0280 13.0349 189.4396 158.6262 53.2471 19.3208 0.2192 53 35 17 6 1 0.35 0.11 0.01 -0.57 0.05 0.01 0.03 -0.36 -0.01 -0.04 -0.38 -0.10 0.02 -0.48 -0.10 -0.17 0.19 -0.01 -0.09 -0.26 0.01 0.86 -0.04 -0.01 -0.05 -0.16 0.06 -0.24 -0.17 0.05 -0.10 0.07 -0.01 0.14 0.23 -0.02 0.01 -0.65 -0.06 0.12 -0.31 0.38 0.12 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9.405 8.755 1 0.614 1.917 2.856 2 0.626 1.878 2.425 3 0.659 1.773 1.776 4 0.845 1.275 0.686 5 0.922 1.104 0.511 0.816411e+07 6.911909 15.915259 0.894868e+15 14.951759 34.427697 0.609028e-07 -7.215363 -16.613986 1 0.149406e+01 0.174369 0.401499 2 0.117835e+01 0.071274 0.164114 3 0.803241e+00 -0.095154 -0.219100 4 0.339463e+00 -0.469208 -1.080391 5 0.272600e+00 -0.564474 -1.299749 0.667555e+01 0.824487 1.898452 1 0.207551e+01 0.317124 0.730206 2 0.178004e+01 0.250430 0.576636 3 0.144615e+01 0.160213 0.368904 4 0.110435e+01 0.043105 0.099254 5 0.106948e+01 0.029174 0.067175 0.100000e+01 0.000000 0.000000 0.158921e+09 8.201181 18.883917 0.843511e+06 5.926091 13.645328 000037017 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4855 -0.3745 1.1428 1.2969 -53.2603 -55.4648 -53.0103 -0.2397 -0.8823 1.0946 0.6515 -1.5530 0.9015 -0.2397 -0.8823 1.0946 37.0814 -41.8528 -0.0516 7.5295 -22.2119 -5.9647 7.9327 -12.3741 -3.5892 -0.4850 -702.6828 -494.3240 -93.7440 26.1994 0.0487 24.6248 -3.5577 -1.6523 3.8341 -200.1426 -143.2941 -101.8252 4.9296 2.9578 7.1916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -523.4064299 3.556E-9 6.09E-4 0.0174792 0.0226792 C01 [X(C1H1Br1Cl1I1)] -0.1974595 -0.1389999 -0.4494819 -0.674071 -0.1542046 0.0561745 -0.1657127 -0.0598498 0.0072362 0.1114624 0.0241577 0.0234871 -0.5536118 0.3484218 -0.0623333 0.3923772 -0.3908144 0.040135 -0.1395735 0.101985 -0.0397358 -0.2483511 -0.1697423 -0.0208073 -0.2007113 -0.8435112 -0.0673875 -0.0590313 -0.1796993 -0.0866399 1.6229805 -0.0233722 0.0142773 -0.0259675 1.371832 0.0011473 0.0883259 0.0519505 0.0794868 -0.1469466 -0.0011027 0.0126887 0.0000142 -0.0776567 0.018869 -0.0011836 0.0016061 0.0234019 83.7886862|0.0606218|57.3185752|-0.7602465|-1.2671371|24.6535547 0.10372312 0.02565285 0.02590484 -0.02516044 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