Gaussian 09 GINC-KIMIK2123 CBGUSER 000071583 EM64L-G09RevD.01 8-Jun-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 118.36970000000001 0 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21280.inp" -scrdir="/scratch/" chk=000071583.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 000071583 1 2 3 4 5 35 35 35 12 1 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 3 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 1.7717 1.7716 1.7718 1.093 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 5 110.5817 110.5727 108.3362 110.5812 108.3446 108.3387 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 -122.8216 120.0045 -119.9903 120.0053 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= 741 NPrTT= 3165 LenC2= 670 LenP2D= 2138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 1.16D-02 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.07533 0.08207 0.11622 0.18106 0.18225 0.25156 0.28476 0.28485 0.34473 RFO step: Lambda=-8.51877215D-07 EMin= 7.53258465D-02 1 2 3 0.00271735 0.00000587 0.00000000 0.00002988 0.00002934 0.00002934 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.49378 3.49401 3.49329 2.06654 1.93545 1.93545 1.88509 1.93541 1.88537 1.88491 -2.15830 2.09453 -2.09427 2.09438 -0.00019 -0.00018 -0.00013 -0.00011 0.00016 0.00034 -0.00028 0.00035 -0.00029 -0.00032 -0.00069 -0.00013 -0.00007 0.00007 -0.00216 -0.00218 -0.00212 0.00007 0.00184 0.00210 -0.00218 0.00209 -0.00217 -0.00220 -0.00559 -0.00019 -0.00010 0.00010 0.00076 0.00082 0.00092 -0.00037 0.00037 0.00029 -0.00047 0.00031 -0.00049 -0.00007 -0.00090 -0.00010 -0.00005 0.00006 -0.00140 -0.00136 -0.00119 -0.00030 0.00227 0.00243 -0.00265 0.00245 -0.00267 -0.00227 -0.00643 -0.00029 -0.00014 0.00015 3.49237 3.49265 3.49209 2.06624 1.93772 1.93788 1.88244 1.93786 1.88270 1.88265 -2.16473 2.09424 -2.09441 2.09453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000284 0.005531 0.002716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.698482e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 4 4 4 5 1.8488 1.849 1.8486 1.0936 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 5 110.8932 110.8931 108.0078 110.8909 108.0238 107.9974 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003 D1 D2 D3 1 1 1 4 4 4 3 5 5 2 2 3 -123.6614 120.0079 -119.9929 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 2.912758 0.000000 2.912749 2.912874 0.000000 1.771651 1.771621 1.771803 0.000000 2.356216 2.356304 2.356388 1.093000 0.000000 3.2770229 3.2766744 1.7033990 -9.21332 -9.21326 -7.03960 -7.03959 -7.03956 -7.02479 -7.02478 -7.02475 -7.02455 -7.02454 -7.02451 -0.89834 -0.78810 -0.78806 -0.59957 -0.47806 -0.44598 -0.44597 -0.31954 -0.31953 -0.29284 -0.29283 -0.29146 -0.27485 -0.06366 -0.01547 -0.01541 0.10723 0.24040 0.24045 0.26046 0.47848 0.55937 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-0.05130 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00041 -0.00014 -0.00023 -0.00087 -0.00006 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00015 -0.00013 -0.00013 0.05528 -0.00001 0.00001 0.18206 -0.18999 -0.00003 -0.00001 -0.00006 0.00000 0.00071 -0.00022 0.17285 0.00000 -0.03874 0.00002 -0.00003 0.13885 0.00004 0.00000 0.13784 0.33745 0.13781 0.00003 -0.00014 -0.00002 -0.00005 0.14073 -0.00002 -0.00012 -0.00001 0.33114 0.00036 -0.00018 -1.42183 -0.00001 -0.00001 0.00899 -0.00001 0.00003 0.03150 -0.00008 0.00002 -0.00002 0.06947 -0.00001 -0.00001 0.02704 0.01372 0.00000 0.00000 0.00004 0.00004 0.00004 0.00534 0.00033 0.00054 0.00205 0.00061 0.00062 -0.00062 0.00000 0.00000 -0.00001 0.00216 0.00192 0.00183 -0.06124 0.00001 -0.00001 -0.00545 -0.09492 -0.00002 0.00000 -0.00010 0.00006 0.00121 -0.00033 0.28801 0.00000 -0.28249 0.00021 -0.00005 2.18953 0.00120 -0.00005 1.79683 0.45433 -0.42139 0.00002 0.00037 -0.00016 -0.00016 0.98250 -0.00016 -0.00041 -0.00007 -2.41004 -0.00194 -0.00022 2.18913 0.00000 0.00008 -0.02872 0.00004 -0.00035 -0.36301 0.00099 -0.00024 0.00025 -0.15531 0.00003 0.00007 -0.24618 -0.02956 0.00001 0.00001 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 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 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 0.74386 1.22399 0.97429 1.01190 1.09314 0.89744 1.80312 1.78335 1.80136 0.22712 0.22869 0.22721 0.93010 0.67919 0.90866 0.94673 0.48804 0.89992 0.74386 1.22399 0.97429 1.01189 1.09316 0.89742 1.78928 1.79719 1.80136 0.22822 0.22759 0.22721 0.75441 0.85488 0.90866 0.62556 0.80921 0.89990 0.74386 1.22399 0.97429 1.01190 1.09313 0.89747 1.78731 1.79917 1.80136 0.22837 0.22743 0.22721 0.72938 0.87991 0.90865 0.57987 0.85493 0.89998 1.17445 0.81402 0.73224 0.91686 0.79660 0.79661 0.99100 0.13086 0.13086 0.29093 0.50461 0.11656 -0.0007 0.0000 -1.3196 1.3196 -44.9883 -44.9882 -42.0213 -0.0006 0.0003 0.0003 -0.9890 -0.9890 1.9780 -0.0006 0.0003 0.0003 0.3275 -1.9031 -9.2738 -0.3312 1.9040 -0.0075 -0.0014 -0.0004 -0.0076 -0.0002 -349.2091 -349.1775 -59.1275 0.0002 0.5283 -0.0020 -3.0184 0.0045 0.0032 -116.3983 -70.8859 -70.8798 3.0218 -0.5227 -0.0001 0 0 0 0 0 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.045484 0.000000 3.045166 3.045229 0.000000 1.848827 1.848952 1.848569 0.000000 2.421596 2.421930 2.421219 1.093567 0.000000 3.0042097 3.0034705 1.5583954 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= 66 66 66 66 66 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 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= 741 NPrTT= 3165 LenC2= 667 LenP2D= 2120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 1.38D-02 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -1418.52282868876 -1418.53136793504 -0.008539246276 -1418.51538336874 0.015984566297 -1418.55219962416 -0.036816255415 -1418.55440633210 -0.002206707949 -1418.55442758167 -0.000021249563 -1418.55442779315 -0.000000211481 -1418.55457744399 -0.000149650838 -1418.55457756877 -0.000000124783 -1418.55457756909 -0.000000000318 -1418.55457757026 -0.000000001169 -1418.55457757038 -0.000000000122 -1418.55457757039 -0.000000000009 -1418.55457757038 0.000000000003 -1418.55457757 14 1.414964847611e+03 -3.896220168501e+03 7.994338932775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363730. IVT= 32552 IEndB= 32552 NGot= 4160749568 MDV= 4158271651 LenX= 4158271651 LenY= 4158266854 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87416045e-04 -1.51555172e-05 -5.19160977e-01 1 2 3 4 5 17 17 17 6 1 -0.002090540 -0.036848984 0.008476427 -0.030867048 0.020274225 0.008510177 0.032851188 0.016563976 0.008412914 0.000093968 0.000014032 -0.024776079 0.000012432 -0.000003249 -0.000623440 0.036848984 0.018090338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1418.56186313795 -1418.56221505437 -0.000351916422 -1418.56218921286 0.000025841507 -1418.56229965358 -0.000110440720 -1418.56230011722 -0.000000463634 -1418.56235495042 -0.000054833208 -1418.56235506275 -0.000000112324 -1418.56235506130 0.000000001444 -1418.56235506634 -0.000000005034 -1418.56235506660 -0.000000000260 -1418.56235506659 0.000000000010 -1418.56235506661 -0.000000000017 -1418.56235507 12 1.414569570515e+03 -3.874073116586e+03 7.886489567445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363730. IVT= 32552 IEndB= 32552 NGot= 4160749568 MDV= 4158271651 LenX= 4158271651 LenY= 4158266854 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= 2211 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 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 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 -100.735101 -100.735074 -100.735069 -10.077836 -9.213808 -9.213781 -9.213737 -7.040430 -7.040401 -7.040394 -7.025521 -7.025490 -7.025481 -7.025240 -7.025210 -7.025203 -0.866283 -0.776803 -0.776757 -0.606412 -0.464701 -0.434095 -0.434078 -0.314719 -0.314713 -0.293340 -0.293325 -0.293172 -0.278456 -0.100161 -0.045710 -0.045632 0.105121 0.247688 0.247694 0.257251 0.482508 0.560953 0.577144 0.577157 0.589742 0.589760 0.687547 0.699450 0.699475 0.721251 0.871656 0.890084 0.890096 1.041572 5.816323 5.816342 5.826794 5.861174 5.866311 5.866332 5.882572 5.882620 5.882993 8.452764 8.638102 8.638155 22.378711 217.312586 217.511500 217.511583 137.016996 137.016995 137.017004 15.960551 21.398137 21.398143 21.398149 20.478303 20.478300 20.478355 20.498001 20.498004 20.498037 20.498388 20.498392 20.498405 2.339768 3.163572 3.163596 2.428498 1.604872 2.139531 2.139209 2.346328 2.346200 2.506667 2.506994 2.338001 2.631387 3.020740 2.632093 2.632243 1.424695 1.456228 1.456232 1.332800 3.239325 3.019991 3.359236 3.359441 3.338881 3.339015 3.103689 3.227475 3.227484 3.344517 3.083478 3.790248 3.790186 2.658875 16.519803 16.519787 16.559509 16.520566 16.519874 16.519853 16.578328 16.578216 16.510790 34.699966 34.760951 34.761050 57.391149 561.520718 561.737849 561.737964 1.414569570515D+03 PT148.600S Thu Jun 8 12:12:03 2017 Mulliken charges: 1 1 2 3 4 5 Cl Cl Cl C H 0.131881 0.131931 0.131792 -0.774429 0.378824 0.00000 -9.21378 -9.21374 -7.04043 -7.04040 -7.04039 -7.02552 -7.02549 -7.02548 -7.02524 -7.02521 -7.02520 -0.86628 -0.77680 -0.77676 -0.60641 -0.46470 -0.43410 -0.43408 -0.31472 -0.31471 -0.29334 -0.29333 -0.29317 -0.27846 -0.10016 -0.04571 -0.04563 0.10512 0.24769 0.24769 0.25725 0.48251 0.56095 0.57714 0.57716 0.58974 0.58976 0.68755 0.69945 0.69947 0.72125 0.87166 0.89008 0.89010 1.04157 5.81632 5.81634 5.82679 5.86117 5.86631 5.86633 5.88257 5.88262 5.88299 8.45276 8.63810 8.63816 22.37871 217.31259 217.51150 217.51158 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 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|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 -100.73510 -100.73507 -100.73507 -10.07784 -9.21381 -9.21378 -9.21374 -7.04043 -7.04040 -7.04039 -7.02552 -7.02549 -7.02548 -7.02524 -7.02521 -7.02520 -0.86628 -0.77680 -0.77676 -0.60641 -0.46470 -0.43410 -0.43408 -0.31472 -0.31471 -0.29334 -0.29333 -0.29317 -0.27846 -0.10016 -0.04571 -0.04563 0.10512 0.24769 0.24769 0.25725 0.48251 0.56095 0.57714 0.57716 0.58974 0.58976 0.68755 0.69945 0.69947 0.72125 0.87166 0.89008 0.89010 1.04157 5.81632 5.81634 5.82679 5.86117 5.86631 5.86633 5.88257 5.88262 5.88299 8.45276 8.63810 8.63816 22.37871 217.31259 217.51150 217.51158 -0.00270 0.39686 0.01570 0.00000 0.03454 -0.08678 -0.07021 0.00007 0.00126 0.00032 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.01578 -0.01857 -0.02261 -0.01373 -0.00523 0.00588 0.00691 0.00012 0.00011 -0.00060 -0.00067 -0.00026 0.00000 -0.00518 0.00637 0.00557 -0.00221 -0.00147 0.00435 -0.00168 0.01759 0.00047 -0.01183 -0.01185 -0.00644 0.00199 -0.00006 -0.00121 -0.00410 -0.00001 0.00381 -0.01916 0.00823 0.00618 -0.00014 0.00002 0.00026 -0.00014 -0.00045 0.00091 -0.00214 -0.00376 0.00013 0.06408 -0.06896 -0.05851 -0.00059 -0.87467 0.95765 0.78363 -0.00457 0.67065 0.02652 0.00002 0.09734 -0.24455 -0.19783 0.00020 0.00360 0.00092 0.00000 0.00000 0.00000 -0.00001 -0.00021 0.00003 0.04729 -0.05585 -0.06801 -0.04151 -0.01592 0.01782 0.02094 0.00036 0.00034 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0.00042 1.70314 -0.00007 0.00006 -0.06660 -0.40451 0.00052 0.00116 0.00020 -0.00018 0.00018 -0.21784 -0.00006 0.00008 -0.04597 -0.04543 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00049 -0.00021 -0.00008 -0.00087 0.00010 -0.00009 -0.00014 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00009 0.05994 -0.00002 0.00000 0.18495 -0.20065 -0.00002 0.00004 -0.00002 0.00005 0.00723 -0.00016 0.15428 0.00000 -0.04862 -0.00003 0.00002 0.14359 0.00002 0.00014 0.14661 0.33533 0.20059 0.00002 -0.00002 0.00005 0.00010 0.10021 -0.00003 -0.00017 0.00000 0.26846 -0.00009 -0.00007 -1.42055 0.00000 -0.00001 0.01904 0.02547 -0.00002 -0.00006 0.00002 0.00000 -0.00001 0.06883 0.00000 0.00000 0.03095 0.01348 0.00000 0.00000 0.00004 0.00004 0.00004 0.00517 0.00046 0.00017 0.00190 -0.00061 0.00052 0.00087 -0.00001 -0.00001 -0.00001 0.00186 0.00192 0.00148 -0.05630 0.00002 -0.00001 0.00337 -0.11973 -0.00003 0.00004 0.00004 0.00001 0.01207 -0.00021 0.25786 0.00000 -0.23280 0.00011 -0.00019 2.20500 -0.00056 0.00150 1.61514 0.38420 -0.41672 -0.00028 0.00015 0.00012 -0.00004 1.01824 -0.00009 -0.00081 -0.00005 -2.15629 0.00098 0.00162 2.24403 -0.00002 0.00020 -0.13203 -0.31147 0.00039 0.00087 0.00014 -0.00014 0.00015 -0.14039 -0.00007 0.00007 -0.24189 -0.02647 -0.00001 0.00001 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 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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 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 0.74387 1.22397 0.97459 1.01192 1.09586 0.90594 1.80292 1.78217 1.80148 0.22735 0.22915 0.22745 0.92510 0.65913 0.90720 0.95460 0.52189 0.91951 0.74387 1.22397 0.97459 1.01192 1.09587 0.90595 1.78839 1.79670 1.80148 0.22861 0.22789 0.22745 0.73888 0.84534 0.90716 0.65171 0.82489 0.91950 0.74387 1.22397 0.97459 1.01192 1.09586 0.90592 1.78632 1.79877 1.80149 0.22878 0.22771 0.22745 0.71240 0.87186 0.90723 0.60838 0.86789 0.91952 1.17472 0.81397 0.73747 0.90621 0.74867 0.74866 0.96214 0.13917 0.13921 0.25953 0.50305 0.12498 Mulliken charges: 1 1 2 3 4 5 Cl Cl Cl C H 0.085897 0.085834 0.086064 -0.629766 0.371972 0.00000 4.41778149e-04 7.47002877e-05 -5.59898352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 0.0002 -1.4231 1.4231 -44.9708 -44.9708 -42.0390 0.0001 -0.0006 0.0002 -0.9773 -0.9773 1.9545 0.0001 -0.0006 0.0002 0.4197 -2.3481 -10.1046 -0.4037 2.3503 -0.1280 0.0036 0.0000 -0.1275 -0.0007 -376.4208 -376.4565 -59.3159 0.0197 0.5743 0.0182 -3.1820 0.0238 0.0043 -125.4788 -76.0632 -76.0692 3.1869 -0.5454 0.0060 0 -1418.5623551 6.088E-9 3.052E-4 -0.7265752,-0.7265774,1.4531526,0.0000525,-0.0004437,0.0001602 C01 [X(C1H1Cl3)] 0.0004418 0.0000747 -0.5598984 @ 0.000003406 0.000079314 -0.000380908 0.000047673 -0.000049527 -0.000371785 -0.000021252 -0.000006027 -0.000343252 0.000004727 -0.000010559 0.000985523 -0.000034554 -0.000013202 0.000110422 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000071583 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CHCl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.36970000000001 0 1 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21692.inp" -scrdir="/scratch/" chk=000071583-Freq.chk nprocshared=8 mem=31GB #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 000071583 1 2 3 4 5 35 35 35 12 1 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 3 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| 0.000993 0.000308 0.005572 0.002665 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.834289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 252.2922277330 66 136 66 29 29 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 0 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.045484 0.000000 3.045166 3.045229 0.000000 1.848827 1.848952 1.848569 0.000000 2.421595 2.421931 2.421219 1.093568 0.000000 CHCl3 C1 1 C1 1 C1 1 0 0 0 0 0 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;; 3.0042091 3.0034706 1.5583953 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= 741 NPrTT= 3165 LenC2= 667 LenP2D= 2120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 1.38D-02 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -1418.52779926409 -1418.53249818172 -0.004698917628 -1418.50507110378 0.027427077943 -1418.56086975387 -0.055798650088 -1418.56227349270 -0.001403738834 -1418.56229061343 -0.000017120734 -1418.56235293303 -0.000062319599 -1418.56235304936 -0.000000116323 -1418.56235301934 0.000000030020 -1418.56235305815 -0.000000038817 -1418.56235305850 -0.000000000344 -1418.56235305850 -0.000000000003 -1418.56235305850 -0.000000000005 -1418.56235306 13 1.414569589505e+03 -3.874073171695e+03 7.886490013989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3363834. IVT= 32656 IEndB= 32656 NGot= 4160749568 MDV= 4158271547 LenX= 4158271547 LenY= 4158266750 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= 2211 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= 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= 4160749448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3331342. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 5.96D-15 5.56D-09 XBig12= 6.93D+01 3.94D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.96D-15 5.56D-09 XBig12= 1.07D+01 8.69D-01. 15 vectors produced by pass 2 Test12= 5.96D-15 5.56D-09 XBig12= 9.84D-02 6.67D-02. 15 vectors produced by pass 3 Test12= 5.96D-15 5.56D-09 XBig12= 6.47D-04 6.18D-03. 15 vectors produced by pass 4 Test12= 5.96D-15 5.56D-09 XBig12= 4.19D-07 1.71D-04. 4 vectors produced by pass 5 Test12= 5.96D-15 5.56D-09 XBig12= 5.70D-11 1.72D-06. 3 vectors produced by pass 6 Test12= 5.96D-15 5.56D-09 XBig12= 5.32D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 82 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 36.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 44.917 0.000 44.907 -0.003 0.005 19.692 81.893 -0.001 81.863 -0.007 0.013 28.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT41.100S Thu Jun 8 12:12:50 2017 -100.73510 -100.73508 -100.73507 -10.07784 -9.21380 -9.21378 -9.21374 -7.04043 -7.04040 -7.04039 -7.02552 -7.02549 -7.02548 -7.02524 -7.02521 -7.02520 -0.86628 -0.77680 -0.77676 -0.60641 -0.46470 -0.43409 -0.43408 -0.31472 -0.31471 -0.29334 -0.29333 -0.29317 -0.27846 -0.10016 -0.04571 -0.04563 0.10512 0.24768 0.24770 0.25725 0.48251 0.56095 0.57714 0.57716 0.58974 0.58976 0.68755 0.69945 0.69947 0.72125 0.87165 0.89007 0.89011 1.04157 5.81632 5.81633 5.82680 5.86117 5.86631 5.86632 5.88258 5.88262 5.88299 8.45277 8.63810 8.63816 22.37871 217.31259 217.51150 217.51159 1-A. Mulliken charges: 1 1 2 3 4 5 Cl Cl Cl C H 0.085913 0.085824 0.086066 -0.629774 0.371972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Cl Cl Cl C 0.085913 0.085824 0.086066 -0.257802 0.00000 -1.70627409e-04 3.91338801e-04 5.59887920e-01 4.49167982e+01 -1.57489622e-04 4.49072878e+01 -2.99930464e-03 5.22000634e-03 1.96918410e+01 -10.5149 0.0024 0.0034 0.0042 5.2871 10.4545 240.8774 241.9979 334.2992 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 240.8772 241.9969 334.2991 610.3831 670.3291 671.8696 1180.1259 1180.7564 3173.3484 25.8940 25.9019 21.7354 7.9011 10.5557 10.5485 1.0623 1.0622 1.0896 0.8852 0.8937 1.4312 1.7344 2.7946 2.8055 0.8717 0.8726 6.4647 0.0521 0.0519 0.3764 9.9968 202.7758 202.7483 18.6234 18.5739 1.9507 17 17 17 6 1 -0.31 0.42 0.00 0.46 0.08 0.03 -0.22 -0.41 -0.03 0.17 -0.25 0.00 0.26 -0.37 0.00 -0.36 -0.26 0.03 -0.02 0.50 -0.02 0.47 -0.17 -0.01 -0.25 -0.17 0.00 -0.37 -0.26 0.00 0.34 0.24 -0.06 -0.38 0.17 -0.06 0.04 -0.42 -0.06 0.00 0.00 0.48 0.00 0.00 0.48 0.09 0.06 0.08 -0.10 0.05 0.08 0.01 -0.11 0.08 0.01 0.00 -0.67 0.01 0.00 -0.70 0.14 0.09 0.07 0.13 -0.04 -0.05 0.02 0.03 -0.01 -0.80 -0.24 -0.01 -0.47 -0.14 -0.01 0.03 0.05 0.02 -0.10 0.07 0.05 -0.02 0.17 -0.07 0.24 -0.80 0.00 0.14 -0.48 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.06 0.03 0.00 0.91 -0.41 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.06 0.00 0.41 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -1.00 298.150 1.00000 1 2 3 4 5 17 17 17 6 1 34.96885 34.96885 34.96885 12.00000 1.00783 117.91438 600.73755 600.88525 1158.07667 1.0 0.0 6.0E-5 0.0 1.0 -1.4E-4 -6.0E-5 1.4E-4 1.0 asymmetric 1 0.14418 0.14414 0.07479 3.00421 3.00347 1.55840 49668.9 346.57 348.18 480.98 878.20 964.45 966.67 1697.94 1698.84 4565.73 0.018918 0.023567 0.024511 -0.010538 -1418.543435 -1418.538786 -1418.537842 -1418.572891 14.788 14.339 73.766 0.000 0.000 0.000 0.889 2.981 40.209 0.889 2.981 27.527 13.011 8.378 6.030 1 0.658 1.778 1.796 2 0.658 1.776 1.788 3 0.716 1.607 1.239 4 0.969 1.010 0.432 0.703043e+05 4.846982 11.160588 0.353655e+14 13.548580 31.196758 0.603564e-08 -8.219277 -18.925584 1 0.813703e+00 -0.089534 -0.206160 2 0.809522e+00 -0.091771 -0.211311 3 0.557435e+00 -0.253806 -0.584409 4 0.242017e+00 -0.616154 -1.418748 0.303614e+01 0.482321 1.110586 1 0.145505e+01 0.162877 0.375037 2 0.145149e+01 0.161813 0.372588 3 0.124882e+01 0.096500 0.222201 4 0.105549e+01 0.023455 0.054008 0.100000e+01 0.000000 0.000000 0.503275e+08 7.701805 17.734062 0.231448e+06 5.364453 12.352110 000071583 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 0.0010 1.4231 1.4231 -44.9711 -44.9704 -41.8759 0.0002 -0.0005 0.0005 -1.0319 -1.0313 2.0633 0.0002 -0.0005 0.0005 0.6627 2.2939 2.8929 -0.6637 -2.2897 -2.4495 -0.0007 0.0008 -2.4480 0.0002 -376.4812 -376.3928 -57.8270 0.0011 -0.8529 0.0011 -2.9945 0.0087 -0.0218 -125.4801 -76.2061 -76.1922 2.9677 0.8642 0.0000 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1418.5623531 5.57E-9 3.076E-4 0.0189179 0.0235669 C01 [X(C1H1Cl3)] 0.0004222 0.0000634 -0.5598879 -0.1733883 -0.0360912 0.004255 -0.036225 -0.8021044 0.0745631 0.010299 0.1790559 -0.1145055 -0.6134947 0.2904753 0.0625366 0.2903468 -0.3617649 -0.0410601 0.149986 -0.0983806 -0.1145329 -0.6760213 -0.2543211 -0.0666594 -0.2541516 -0.2991109 -0.0336125 -0.1602365 -0.0807318 -0.1143961 1.52408 -0.0000934 -0.0002465 -0.0000073 1.5241607 0.0001087 -0.0000751 -0.0000921 0.3590532 -0.0611757 0.0000305 0.0001143 0.0000371 -0.0611805 0.0000009 0.0000265 0.0001486 -0.0156187 44.9101157|-0.0043499|44.9139704|-0.0060158|-0.0002334|19.691841 0.03036949 0.00700359 0.15136264 -0.00251363 -0.04364175 0.03755002 -0.00283408 0.01314617 -0.00067158 0.11523798 0.01877156 -0.02668680 -0.00268148 -0.05562629 0.06642274 -0.00253960 0.00108327 0.00565058 -0.03607005 0.02369658 0.03718492 -0.00682961 -0.01545216 0.00038405 -0.03454746 -0.00057648 -0.00201820 0.12759156 -0.02105135 -0.02280452 -0.00270529 0.00509771 0.00525012 0.00187409 0.04889331 0.05472945 0.00266305 0.00077403 0.00559179 0.00216866 0.00165091 0.00550975 0.03890920 0.01952458 0.03751967 -0.02396108 -0.00347206 0.00136092 -0.06628159 0.02766236 0.01911766 -0.07250177 -0.02437052 -0.02069767 0.19133132 -0.00349750 -0.08393188 0.02333068 0.02762938 -0.04187616 -0.01251984 -0.02431476 -0.03617369 -0.01035226 0.00018369 0.19057650 0.00244413 0.04217401 -0.04848737 0.03487186 -0.02286965 -0.04807272 -0.03758467 -0.01885732 -0.04834356 0.00019743 -0.00045858 0.49759160 0.00325528 -0.00122554 0.00144023 -0.01157485 0.00976885 0.02151018 -0.01371273 -0.00856914 -0.02304324 -0.02858689 -0.00000081 0.00007126 0.05061919 -0.00122630 -0.01793944 0.02569784 0.00975303 -0.00310989 -0.01413410 -0.00854992 -0.00100135 -0.01159725 -0.00000346 -0.02859477 0.00001153 0.00002664 0.05064545 -0.00005395 -0.00038955 -0.00030502 -0.00029889 0.00020364 -0.00027253 0.00030962 0.00016393 -0.00027766 0.00002166 0. -0.35268795 0.00002157 0.00002198 0.35354316 0.00000693 -0.00001432 0.00033843 -0.00008541 0.00006111 0.00041044 0.00003557 -0.00000294 0.00035174 0.00000952 -0.00002392 -0.00099304 0.00003339 -0.00001992 -0.00010756 -0.000006932 0.000014320 -0.000338431 0.000085412 -0.000061105 -0.000410436 -0.000035569 0.000002941 -0.000351739 -0.000009522 0.000023923 0.000993042 -0.000033389 0.000019921 0.000107565 118.36970000000001 AuxInfo=1/0/N:4,1,2,3/E:(2,3,4)/rA:5ClClClCH/rB:;;s1s2s3;s4;/rC:;;;;;