Gaussian 09 GINC-KIMIK2122 CBGUSER 000006344 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 82.9167 0 1 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16063.inp" -scrdir="/scratch/" chk=000006344.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 000006344 1 2 3 4 5 35 35 12 1 1 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 3 3 0 1 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 3 3 3 4 5 1.7672 1.7672 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 4 3 3 3 3 3 3 2 4 5 4 5 5 111.1523 108.9929 108.9929 108.9929 108.9929 109.7024 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 3 3 3 3 4 5 5 5 2 2 4 4 121.4706 -121.4706 119.2647 -119.2647 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= 465 NPrTT= 2020 LenC2= 442 LenP2D= 1529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.05436 0.05997 0.09203 0.14634 0.16000 0.25337 0.28883 0.34496 0.34645 RFO step: Lambda=-2.89097891D-07. 1 2 0.00061359 0.00000017 0.00000092 0.00000090 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.50871 3.50871 2.06945 2.06941 1.96936 1.87766 1.87740 1.87766 1.87740 1.98670 2.12641 -2.12612 2.07853 -2.07853 -0.00021 -0.00021 -0.00006 -0.00005 -0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00008 -0.00011 0.00007 0.00003 -0.00003 0.00025 0.00025 -0.00011 -0.00011 -0.00034 -0.00005 -0.00009 -0.00005 -0.00009 0.00064 -0.00047 0.00051 0.00026 -0.00026 -0.00092 -0.00092 -0.00008 -0.00004 -0.00058 -0.00005 0.00027 -0.00005 0.00027 0.00014 -0.00076 0.00040 0.00020 -0.00020 -0.00068 -0.00068 -0.00019 -0.00015 -0.00093 -0.00011 0.00017 -0.00011 0.00017 0.00077 -0.00123 0.00091 0.00045 -0.00045 3.50803 3.50803 2.06926 2.06927 1.96843 1.87755 1.87758 1.87755 1.87758 1.98748 2.12518 -2.12521 2.07899 -2.07899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000097 0.001461 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 3 3 3 4 5 1.8567 1.8567 1.0951 1.0951 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 1 1 1 2 2 4 3 3 3 3 3 3 2 4 5 4 5 5 112.8359 107.5817 107.5673 107.5817 107.5673 113.8297 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 1 1 1 3 3 3 4 5 5 2 2 4 121.8343 -121.8178 119.0911 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 2.915400 0.000000 1.767170 1.767170 0.000000 2.360920 2.360920 1.092753 0.000000 2.360920 2.360920 1.092753 1.787000 0.000000 31.2912677 3.3642802 3.0976056 -7.02026 -7.02026 -7.00611 -7.00611 -7.00535 -7.00534 -0.85170 -0.76732 -0.60595 -0.45552 -0.42963 -0.41152 -0.29284 -0.28482 -0.27045 -0.26516 -0.02668 0.00513 0.10459 0.14953 0.22428 0.23672 0.24197 0.52841 0.58884 0.60223 0.64114 0.64917 0.70202 0.72215 0.85827 0.91480 1.02547 1.05733 5.84115 5.85469 5.87318 5.88337 5.88683 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0.02523 0.00000 0.05692 0.00000 0.02937 0.01113 0.00000 0.00000 0.00003 0.00483 0.00000 0.00097 0.00000 0.00078 0.00000 -0.00059 0.00209 0.00000 -0.04046 0.00000 0.01296 -0.07869 0.10500 0.00000 -0.10591 0.00000 0.00000 0.20966 -0.23126 0.00000 -1.66943 -1.59022 -0.53842 0.00000 1.08131 -0.44143 0.00000 -0.05096 -0.33815 0.00000 0.53978 0.00000 -1.80974 0.00000 -2.12448 -0.87880 0.01784 0.00000 -0.12626 0.00000 -0.20552 0.00000 -0.07056 0.00000 -0.21212 -0.01263 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 0.74383 1.22403 0.97381 1.01243 1.08771 0.90724 1.78844 1.79605 1.80382 0.22828 0.22781 0.22742 0.74371 0.83931 0.93549 0.62273 0.80928 0.97644 0.74383 1.22403 0.97381 1.01243 1.08771 0.90724 1.78844 1.79605 1.80382 0.22828 0.22781 0.22742 0.74371 0.83931 0.93549 0.62273 0.80928 0.97644 1.17432 0.81423 0.74047 0.84799 0.74795 0.86892 1.03516 0.07561 0.14299 0.28569 0.50938 0.17611 0.50938 0.17611 0.0000 1.9522 0.0000 1.9522 -34.5306 -29.9304 -31.1866 0.0000 0.0000 0.0000 -2.6481 1.9522 0.6959 0.0000 0.0000 0.0000 0.0000 11.1843 0.0000 0.0000 0.5858 0.0000 0.0000 5.1601 0.0000 0.0000 -343.6668 -72.9760 -38.8064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -68.0499 -66.8236 -17.0260 0.0000 0.0000 0.0000 0 0 0 0 0 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 3.093661 0.000000 1.856729 1.856729 0.000000 2.423858 2.423858 1.095105 0.000000 2.423644 2.423644 1.095087 1.835075 0.000000 30.1235203 2.9897753 2.7704324 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= 50 50 50 50 50 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= 465 NPrTT= 2020 LenC2= 436 LenP2D= 1505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.45D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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= 50 50 50 50 50 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -959.169551977556 -959.176740988402 -0.007189010846 -959.176053815432 0.000687172970 -959.184324053703 -0.008270238272 -959.185052179663 -0.000728125960 -959.185062892752 -0.000010713089 -959.185241581086 -0.000178688334 -959.185241645811 -0.000000064724 -959.185241651853 -0.000000006042 -959.185241656414 -0.000000004561 -959.185241656987 -0.000000000573 -959.185241656995 -0.000000000009 -959.185241656997 -0.000000000001 -959.185241657 13 9.567424202392e+02 -2.547839444916e+03 4.970187248128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709382. IVT= 26760 IEndB= 26760 NGot= 2818572288 MDV= 2817732079 LenX= 2817732079 LenY= 2817729138 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91846539e-13 7.68060283e-01 6.41708908e-14 1 2 3 4 5 17 17 6 1 1 -0.035994046 -0.017874627 0.000000000 0.035994046 -0.017874627 0.000000000 0.000000000 0.034431301 0.000000000 0.000000000 0.000658976 0.003008150 0.000000000 0.000658976 -0.003008150 0.035994046 0.017194240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.191768725902 -959.191801388448 -0.000032662546 -959.191801777058 -0.000000388610 -959.191802078397 -0.000000301339 -959.191802182469 -0.000000104072 -959.191802182666 -0.000000000197 -959.191802182687 -0.000000000021 -959.191802182688 -0.000000000001 -959.191802183 8 9.564484674110e+02 -2.534929290566e+03 4.907804289586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709382. IVT= 26760 IEndB= 26760 NGot= 2818572288 MDV= 2817732079 LenX= 2817732079 LenY= 2817729138 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.01948 0.00000 0.00000 0.05571 0.00000 0.03068 0.01082 0.00000 0.00000 0.00003 0.00448 0.00000 0.00082 0.00000 0.00078 0.00000 -0.00044 0.00197 0.00000 -0.03302 0.00000 0.01632 -0.09638 0.10781 0.00000 -0.09066 0.00000 0.00000 0.18853 -0.16862 0.00000 -1.59992 -1.63826 -0.46413 1.03830 0.00000 -0.37033 0.00000 0.01972 -0.45971 0.00000 0.58320 0.00000 -1.65026 0.00000 2.09936 -0.91295 -0.06191 0.00000 -0.10034 -0.19341 0.00000 0.00000 -0.06040 0.00000 -0.19898 -0.01048 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S 0.74385 1.22401 0.97416 1.01244 1.08963 0.91567 1.78686 1.79631 1.80382 0.22879 0.22811 0.22764 0.71871 0.83834 0.93278 0.64045 0.84215 0.98827 0.74385 1.22401 0.97416 1.01244 1.08963 0.91567 1.78686 1.79631 1.80382 0.22879 0.22811 0.22764 0.71871 0.83834 0.93278 0.64045 0.84215 0.98827 1.17454 0.81418 0.74438 0.84652 0.69990 0.82380 1.02557 0.09325 0.15616 0.26561 0.50701 0.17908 0.50702 0.17904 Mulliken charges: 1 1 2 3 4 5 Cl Cl C H H 0.008030 0.008030 -0.643917 0.313914 0.313943 0.00000 4.13592798e-12 8.18216353e-01 4.47452972e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.0797 0.0001 2.0797 -34.6540 -29.9393 -31.1740 0.0000 0.0000 0.0004 -2.7315 1.9831 0.7484 0.0000 0.0000 0.0004 0.0000 11.4216 0.0039 0.0000 0.3434 0.0005 0.0000 5.4275 0.0018 0.0000 -381.3085 -74.3787 -38.8784 0.0000 0.0000 0.0000 -0.0015 0.0000 -0.0029 -75.1804 -73.8777 -16.9844 0.0001 0.0000 0.0000 0 -959.1918022 1.873E-9 9.097E-5 -2.0308261,1.4744027,0.5564233,0.,0.,0.0003009 CS [SG(C1H2),X(Cl2)] 0. 0.8182164 0.0000447 @ 0.000221831 0.000052314 0.000011505 -0.000221831 0.000052314 0.000011505 0.000000000 0.000066406 -0.000023200 0.000000000 -0.000098327 -0.000006332 0.000000000 -0.000072706 0.000006522 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000006344 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 6 CS[SG(CH2),X(Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.9167 0 1 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21205.inp" -scrdir="/scratch/" chk=000006344-Freq.chk nprocshared=8 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 000006344 1 2 3 4 5 35 35 12 1 1 34.9688527 34.9688527 12.0000000 1.0078250 1.0078250 3 3 0 1 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| 0.000222 0.000091 0.001757 0.000696 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.056753e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 128.5086217501 50 104 50 21 21 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 4 1.56e+00 60 F 0 0 0 0 0 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; 0.000000 3.093660 0.000000 1.856729 1.856729 0.000000 2.423857 2.423857 1.095105 0.000000 2.423644 2.423644 1.095087 1.835075 0.000000 CH2Cl2 CS 2 CS 2 CS 2 0 0 0 0 0 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;; 30.1235232 2.9897770 2.7704338 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. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 2020 LenC2= 436 LenP2D= 1505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 50 RedAO= T EigKep= 1.54D-02 NBF= 30 20 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 30 20 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= 50 50 50 50 50 MxSgAt= 5 MxSgA2= 5. 1 = 1.15D-01 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (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") Closed 1 0 1 -959.176916463753 -959.183577806477 -0.006661342724 -959.179395923755 0.004181882722 -959.190877867694 -0.011481943939 -959.191696596850 -0.000818729156 -959.191710021567 -0.000013424717 -959.191802112841 -0.000092091273 -959.191802172010 -0.000000059170 -959.191802175845 -0.000000003835 -959.191802181696 -0.000000005851 -959.191802183148 -0.000000001452 -959.191802183152 -0.000000000004 -959.191802183148 0.000000000005 -959.191802183 13 9.564484691663e+02 -2.534929350836e+03 4.907804577362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1712530. IVT= 26924 IEndB= 26924 NGot= 2818572288 MDV= 2818133931 LenX= 2818133931 LenY= 2818130990 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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. Using symmetry in CPHF. 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= 2818572184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1685742. 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 4.06D-15 6.67D-09 XBig12= 6.51D+01 4.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.06D-15 6.67D-09 XBig12= 9.06D+00 1.13D+00. 15 vectors produced by pass 2 Test12= 4.06D-15 6.67D-09 XBig12= 7.37D-02 7.59D-02. 15 vectors produced by pass 3 Test12= 4.06D-15 6.67D-09 XBig12= 3.73D-04 5.70D-03. 11 vectors produced by pass 4 Test12= 4.06D-15 6.67D-09 XBig12= 1.63D-07 1.25D-04. 2 vectors produced by pass 5 Test12= 4.06D-15 6.67D-09 XBig12= 4.82D-11 2.13D-06. 1 vectors produced by pass 6 Test12= 4.06D-15 6.67D-09 XBig12= 7.98D-15 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 74 with 15 vectors. FullF1: Do perturbations 1 to 15. Isotropic polarizability for W= 0.000000 26.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 14.527 0.001 22.277 0.000 0.000 42.999 18.912 0.002 35.094 0.000 0.000 77.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT24.900S 2017-04-14T12:51:03.000+02:00 -100.71517 -100.71517 -10.01809 -9.19386 -9.19383 -7.02016 -7.02016 -7.00602 -7.00601 -7.00512 -7.00511 -0.82206 -0.75637 -0.61356 -0.45292 -0.41327 -0.40170 -0.28906 -0.28314 -0.27331 -0.26888 -0.06553 -0.02722 0.09445 0.15064 0.23000 0.23792 0.24125 0.52369 0.58853 0.59962 0.64438 0.64467 0.70426 0.71861 0.85203 0.89619 1.03382 1.04173 5.83554 5.85336 5.85746 5.88515 5.88971 5.90535 8.52841 8.64070 22.42562 217.39457 217.51043 1-A'. Mulliken charges: 1 1 2 3 4 5 Cl Cl C H H 0.008030 0.008030 -0.643918 0.313915 0.313943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 Cl Cl C 0.008030 0.008030 -0.016061 0.00000 1-A'. -7.95090104e-05 8.18216248e-01 1.81243909e-14 1.45265059e+01 8.99219007e-04 2.22769618e+01 4.91418036e-09 -4.62788541e-08 4.29988140e+01 -14.4537 0.0037 0.0037 0.0038 8.6016 9.2527 257.3162 640.1072 660.2650 1 2 3 4 5 6 7 8 9 A'|A'|A"|A'|A"|A"|A'|A'|A' 257.3162 640.1072 660.2648 865.4555 1128.2330 1256.8589 1406.1763 3098.8277 3208.1477 19.3257 7.7253 9.8685 1.3342 1.0177 1.0885 1.0712 1.0519 1.1188 0.7539 1.8650 2.5348 0.5888 0.7633 1.0131 1.2479 5.9512 6.7844 0.6824 15.0821 161.4579 2.9967 0.0000 27.7306 0.1794 13.5063 4.9625 17 17 6 1 1 0.00 0.08 0.48 0.00 0.08 -0.48 0.00 -0.42 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 0.12 -0.13 0.00 0.12 0.13 0.00 -0.64 0.00 -0.10 -0.50 0.00 0.10 -0.50 0.00 0.00 -0.10 0.15 0.00 0.10 0.15 0.00 0.00 -0.78 0.00 0.00 -0.40 0.00 0.00 -0.40 0.02 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.25 -0.65 0.00 0.25 0.65 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.71 0.00 0.00 0.71 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.08 0.00 0.00 0.70 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.40 -0.58 0.00 -0.40 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.60 0.36 0.00 -0.60 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.59 -0.38 0.00 -0.59 0.38 0.00 298.150 1.00000 1 2 3 4 5 17 17 6 1 1 34.96885 34.96885 12.00000 1.00783 1.00783 83.95336 59.91136 603.63740 651.42910 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 asymmetric 1 1.44570 0.14349 0.13296 30.12352 2.98978 2.77043 74894.5 370.22 920.97 949.97 1245.20 1623.27 1808.34 2023.17 4458.52 4615.80 0.028526 0.032208 0.033152 0.001530 -959.163276 -959.159594 -959.158650 -959.190272 20.211 10.647 66.554 0.000 0.000 0.000 0.889 2.981 39.197 0.889 2.981 24.669 18.433 4.686 2.688 1 0.667 1.750 1.680 0.197804e+00 -0.703765 -1.620479 0.261320e+13 12.417173 28.591597 0.119069e-12 -12.924200 -29.759070 1 0.755829e+00 -0.121576 -0.279940 0.157303e+01 0.196738 0.453006 1 0.140624e+01 0.148061 0.340922 0.100000e+01 0.000000 0.000000 0.302352e+08 7.480512 17.224516 0.549443e+05 4.739923 10.914075 000006344 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 2.0797 0.0000 2.0797 -31.1740 -29.4685 -34.6540 0.0003 0.0000 0.0000 0.5915 2.2970 -2.8885 0.0003 0.0000 0.0000 -0.0010 1.3343 0.0000 0.0010 1.8987 0.0000 -0.0005 -3.5794 0.0000 0.0000 -38.8784 -71.4968 -381.3083 -0.0007 0.0000 0.0027 0.0000 0.0000 0.0000 -16.1551 -73.8777 -75.5467 0.0000 0.0000 0.0003 (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' -959.1918022 7.333E-10 9.091E-5 0.0285258 0.0322079 CS [SG(C1H2),X(Cl2)] 0. 0.8182163 0.0000448 -0.6367202 -0.1019245 0.0000074 -0.2599518 -0.2159473 -0.0000023 -0.0000573 -0.0000192 -0.1329073 -0.6367202 0.1019245 -0.0000074 0.2599518 -0.2159473 -0.0000023 0.0000573 -0.0000192 -0.1329073 1.3908416 0. 0. 0. 0.4506116 0.0000588 0. -0.0000018 0.2472481 -0.0587029 0. 0. 0. -0.0093563 -0.0811606 0. -0.0704432 0.0093145 -0.0586981 0. 0. 0. -0.0093607 0.0811063 0. 0.0704833 0.009252 42.998814|0.|22.2769614|0.|0.0020765|14.5265063 0.12577204 0.07023639 0.07184720 -0.00000099 -0.00000042 0.01996365 -0.03239930 0.00161975 -0.00000134 0.12577204 -0.00161975 0.00952296 0.00000013 -0.07023639 0.07184720 0.00000134 0.00000013 0.00291931 0.00000099 -0.00000042 0.01996365 -0.06754087 -0.03306164 0.00000023 -0.06754087 0.03306164 -0.00000023 0.19536392 -0.05244652 -0.06396441 -0.00000382 0.05244652 -0.06396441 -0.00000382 0. 0.37789445 0.00000126 0.00000056 -0.03321561 -0.00000126 0.00000056 -0.03321561 0. 0.00001583 0.58886505 -0.01291016 -0.01939196 -0.01426777 -0.01291016 0.01939196 0.01426777 -0.03014795 0. 0. 0.05201175 -0.00807984 -0.00869907 -0.00941860 0.00807984 -0.00869907 -0.00941860 0. -0.12500825 -0.13311543 0. 0.13126799 0.00509968 0.00561262 0.00516640 -0.00509968 0.00561262 0.00516640 0. -0.13313874 -0.26118011 0. 0.13693551 0.26479624 -0.01292170 -0.01940254 0.01426986 -0.01292170 0.01940254 -0.01426986 -0.03013424 0. 0. 0.00395653 0. 0. 0.05202113 -0.00809028 -0.00870668 0.00942270 0.00809028 -0.00870668 0.00942270 0. -0.12495737 0.13309847 0. 0.01113840 -0.01502202 0. 0.13123232 -0.00510129 -0.00561290 0.00516625 0.00510129 -0.00561290 0.00516625 0. 0.13313054 -0.26125371 0. 0.01501711 -0.01394893 0. -0.13692186 0.26487013 -0.00022170 -0.00005225 -0.00001151 0.00022170 -0.00005225 -0.00001151 0. -0.00006628 0.00002348 0. 0.00009811 0.00000606 0. 0.00007268 -0.00000652 0.000221698 0.000052255 0.000011510 -0.000221698 0.000052255 0.000011510 0.000000000 0.000066281 -0.000023478 0.000000000 -0.000098109 -0.000006059 0.000000000 -0.000072681 0.000006517 82.9167 AuxInfo=1/0/N:3,1,2/E:(2,3)/rA:5ClClCHH/rB:;s1s2;s3;s3;/rC:;;;;;