Gaussian 09 GINC-KIMIK2028 CBGUSER 000257704 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.93629999999996 0 1 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29376.inp" -scrdir="/scratch/" chk=000257704.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000257704 1 2 3 4 5 6 7 8 35 35 16 16 16 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 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 R8 1 2 3 3 4 4 5 6 6 7 6 8 7 8 8 7 1.659 1.659 1.4135 1.4102 1.4135 1.4102 1.1841 1.3556 estimate D2E/DX2|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 A11 6 7 1 1 3 2 2 4 3 3 4 3 4 6 6 6 7 7 7 8 8 8 8 8 3 7 7 4 6 6 4 5 5 107.0119 107.0119 115.7837 135.1449 109.0714 115.7837 135.1449 109.0714 107.8334 126.0832 126.0833 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 8 8 6 6 8 8 7 7 1 1 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 7 7 8 8 7 7 7 7 1 7 4 5 2 6 3 5 2 4 2 4 179.9961 -0.0017 0.003 -179.9993 179.9999 0.0022 -0.0032 179.9992 0.0054 -179.9975 -179.9974 -0.0003 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 41 100 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= 1596 NPrTT= 7916 LenC2= 1453 LenP2D= 5127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.30D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01537 0.01557 0.02016 0.02273 0.02475 0.21830 0.25000 0.25000 0.25000 0.28582 0.30924 0.40325 0.41191 0.41314 0.43833 0.45878 0.52482 1.13535 RFO step: Lambda=-4.01195234D-05 EMin= 1.53708363D-02 1 2 3 0.00274647 0.00000556 0.00000000 0.00000366 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.30277 3.30277 2.70121 2.70955 2.70121 2.70955 2.30868 2.56759 1.86859 1.86859 2.05538 2.31887 1.90894 2.05538 2.31887 1.90894 1.86973 2.20673 2.20673 3.14158 -0.00002 0.00004 3.14149 -3.14158 0.00003 -0.00004 -3.14150 0.00001 3.14158 -3.14157 -0.00001 0.00113 0.00113 -0.00096 0.00035 -0.00096 0.00035 -0.00159 -0.00220 0.00042 0.00042 0.00039 -0.00063 0.00025 0.00039 -0.00063 0.00025 -0.00133 0.00066 0.00066 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00163 0.00163 -0.00024 0.00040 -0.00024 0.00040 0.00047 -0.00008 -0.00087 -0.00087 0.00008 -0.00052 0.00044 0.00008 -0.00052 0.00044 0.00085 -0.00043 -0.00043 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00306 0.00306 -0.00242 0.00119 -0.00242 0.00119 -0.00139 -0.00458 0.00211 0.00211 0.00211 -0.00227 0.00016 0.00211 -0.00227 0.00016 -0.00453 0.00227 0.00227 0.00008 0.00014 -0.00023 0.00039 -0.00008 -0.00015 0.00023 -0.00038 -0.00001 0.00007 -0.00007 0.00001 0.00469 0.00469 -0.00266 0.00159 -0.00266 0.00159 -0.00093 -0.00466 0.00124 0.00124 0.00219 -0.00279 0.00060 0.00219 -0.00279 0.00060 -0.00368 0.00184 0.00184 0.00008 0.00014 -0.00022 0.00038 -0.00008 -0.00015 0.00023 -0.00038 -0.00001 0.00007 -0.00007 0.00001 3.30747 3.30747 2.69855 2.71114 2.69855 2.71114 2.30775 2.56293 1.86983 1.86983 2.05757 2.31608 1.90954 2.05757 2.31608 1.90954 1.86604 2.20857 2.20857 -3.14152 0.00012 -0.00019 -3.14131 3.14152 -0.00012 0.00019 3.14131 0.00000 -3.14153 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002199 0.000723 0.006881 0.002750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114053e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 4 4 5 6 6 7 6 8 7 8 8 7 1.7478 1.7478 1.4294 1.4338 1.4294 1.4338 1.2217 1.3587 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0016|-DE/DX = -0.0022 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 6 7 1 1 3 2 2 4 3 3 4 3 4 6 6 6 7 7 7 8 8 8 8 8 3 7 7 4 6 6 4 5 5 107.0623 107.0623 117.7645 132.8614 109.3741 117.7645 132.8615 109.3741 107.1274 126.4363 126.4363 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = 0.0007|-DE/DX = 0.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 8 8 6 6 8 8 7 7 1 1 3 3 3 3 3 4 4 4 4 6 6 6 6 6 8 8 7 7 8 8 7 7 7 1 7 4 5 2 6 3 5 2 4 2 -180.0008 -0.0012 0.0022 -180.0056 180.0005 0.0017 -0.0023 180.0054 0.0005 -180.0008 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 154.93629999999996 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; 0.000000 3.707740 0.000000 2.605854 3.904073 0.000000 3.904074 2.605854 2.279371 0.000000 4.886105 4.886105 2.314692 2.314692 0.000000 1.659000 2.789018 1.413541 2.255680 3.418503 0.000000 2.789017 1.659001 2.255679 1.413542 3.418503 1.355633 0.000000 3.817066 3.817066 1.410220 1.410219 1.184112 2.270075 2.270075 0.000000 1.7251858 1.3366429 0.7531308 -10.10857 -10.05377 -10.05327 -9.25377 -9.25374 -7.07990 -7.07989 -7.06478 -7.06478 -7.06461 -7.06461 -1.13352 -1.03370 -1.02613 -0.89352 -0.86821 -0.72201 -0.62973 -0.62641 -0.51096 -0.50191 -0.48647 -0.42879 -0.42311 -0.40903 -0.39370 -0.37540 -0.34248 -0.33668 -0.33454 -0.32770 -0.29400 -0.23509 -0.06002 -0.05564 -0.02658 -0.01488 0.00427 0.07058 0.12543 0.20061 0.20067 0.20816 0.24947 0.26019 0.28354 0.29499 0.31079 0.33414 0.33870 0.37416 0.43610 0.51930 0.55445 0.56618 0.61724 0.61892 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74384 1.22400 0.97485 1.00869 1.10866 0.88945 1.79314 1.79216 1.80320 0.22697 0.22715 0.22680 0.81403 0.80118 0.93483 0.68952 0.67585 0.92590 0.74384 1.22400 0.97485 1.00869 1.10866 0.88945 1.79314 1.79216 1.80320 0.22698 0.22715 0.22680 0.81399 0.80122 0.93483 0.68945 0.67592 0.92590 1.13246 0.85915 0.96553 0.88444 0.98544 1.16016 1.26736 0.13366 0.33228 0.45824 1.13246 0.85915 0.96553 0.88444 0.98543 1.16017 1.26736 0.13364 0.33229 0.45824 1.13250 0.85915 0.98590 0.80914 1.07371 1.27933 1.05080 0.17588 0.39404 0.34680 1.17417 0.81433 0.76237 0.40458 0.75463 0.89779 0.96790 -0.00643 0.02431 0.23158 1.17417 0.81433 0.76237 0.40458 0.75464 0.89778 0.96790 -0.00645 0.02433 0.23159 1.17440 0.81429 0.80361 0.13533 0.88052 0.79000 0.82975 0.02074 0.17473 0.14101 3.4783 0.0002 0.0000 3.4783 -63.2625 -58.8671 -56.1774 -0.0003 -0.0001 0.0000 -3.8268 0.5686 3.2583 -0.0003 -0.0001 0.0000 -47.6189 -0.0012 -0.0005 -16.1477 -0.0003 0.0005 -28.2645 -0.0013 -0.0001 -0.0009 -986.9507 -658.6436 -53.7357 -0.0166 -0.0058 -0.0049 0.0189 -0.0039 0.0209 -245.9670 -162.3633 -122.0521 0.0050 -0.0012 -0.0024 0 0 0 0 0 0 0 0 154.93629999999996 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; 0.000000 3.736452 0.000000 2.724970 4.005718 0.000000 4.005718 2.724971 2.307085 0.000000 5.060364 5.060364 2.372594 2.372594 0.000000 1.747753 2.851561 1.429419 2.275501 3.488556 0.000000 2.851561 1.747753 2.275500 1.429420 3.488556 1.358711 0.000000 3.950803 3.950803 1.433832 1.433832 1.221698 2.302571 2.302571 0.000000 1.6973523 1.2311189 0.7135609 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= 92 92 92 92 92 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 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= 1596 NPrTT= 7916 LenC2= 1439 LenP2D= 5052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.37D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 92 92 92 92 92 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1259.32363696375 -1259.17008911314 0.153547850611 -1259.42987415024 -0.259785037103 -1259.41587880741 0.013995342830 -1259.46339050391 -0.047511696500 -1259.47797338524 -0.014582881323 -1259.47832083244 -0.000347447208 -1259.47835272564 -0.000031893198 -1259.47827726098 0.000075464660 -1259.47827730257 -0.000000041590 -1259.47827723791 0.000000064658 -1259.47827736144 -0.000000123521 -1259.47827737662 -0.000000015182 -1259.47827737668 -0.000000000062 -1259.47827737667 0.000000000008 -1259.47827738 15 1.256351547946e+03 -3.983975357439e+03 9.675252068084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11807968. IVT= 47366 IEndB= 47366 NGot= 939524096 MDV= 928635235 LenX= 928635235 LenY= 928625578 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36845060e+00 9.44143514e-05 2.76992566e-06 1 2 3 4 5 6 7 8 17 17 8 8 8 6 6 6 0.042220305 0.035191494 -0.000002144 0.042225117 -0.035185528 0.000002035 -0.002120561 0.007816708 -0.000003163 -0.002118981 -0.007816646 -0.000001801 -0.068166303 -0.000004729 -0.000002753 -0.024614458 -0.030225265 0.000001488 -0.024618875 0.030221341 0.000000221 0.037193755 0.000002626 0.000006117 0.068166303 0.025200895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1259.49043700808 -1259.49090524645 -0.000468238362 -1259.49074239517 0.000162851272 -1259.49099317503 -0.000250779854 -1259.49101816873 -0.000024993705 -1259.49101894918 -0.000000780446 -1259.49107122750 -0.000052278324 -1259.49107131893 -0.000000091425 -1259.49107125673 0.000000062199 -1259.49107135785 -0.000000101125 -1259.49107136570 -0.000000007845 -1259.49107136589 -0.000000000191 -1259.49107136590 -0.000000000009 -1259.49107136590 -0.000000000003 -1259.49107137 14 1.255669625464e+03 -3.957326958640e+03 9.546463179534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11807968. IVT= 47366 IEndB= 47366 NGot= 939524096 MDV= 928635235 LenX= 928635235 LenY= 928625578 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= 4656 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 V V V V V V V V V V V V V V -100.773758 -100.773757 -18.886555 -18.886548 -18.816137 -10.117843 -10.064285 -10.063795 -9.252398 -9.252366 -7.079350 -7.079349 -7.063493 -7.063490 -7.063452 -7.063449 -1.122961 -1.020642 -1.018785 -0.869422 -0.844356 -0.727987 -0.627364 -0.622807 -0.507230 -0.493867 -0.478104 -0.429493 -0.426329 -0.398629 -0.387094 -0.378356 -0.336327 -0.335069 -0.334404 -0.327837 -0.297785 -0.244470 -0.074210 -0.070962 -0.069947 -0.061071 -0.016009 0.047493 0.106929 0.196889 0.197111 0.209819 0.229381 0.264893 0.279033 0.294576 0.305708 0.332017 0.335489 0.368203 0.432941 0.470938 0.557966 0.567208 0.611052 0.612835 0.629632 0.633720 0.656908 0.668915 0.672189 0.710726 0.739635 0.776575 0.783143 0.808406 0.859381 0.960805 1.064392 1.082784 1.128216 1.512517 1.580807 1.671444 5.807182 5.811916 5.825654 5.831687 5.841643 5.843700 8.726964 8.858764 22.206636 22.303529 22.534114 41.384528 41.455834 41.456098 217.626326 217.779992 137.016763 137.016886 29.114695 29.115886 29.116865 15.958387 15.956982 15.957169 21.398697 21.398614 20.477850 20.477862 20.499303 20.499362 20.499127 20.499182 2.337480 2.845144 2.739087 2.646414 2.979716 2.504117 2.129233 2.226383 2.278396 1.532715 2.451254 2.621676 2.433550 1.701374 2.149980 2.602891 2.464237 2.489932 2.427834 2.451444 2.568267 2.250059 2.621503 2.997912 2.161103 3.347616 2.894639 3.270440 2.489687 1.927673 1.360103 1.174828 3.238818 1.848899 1.536454 1.306168 1.407241 1.495023 2.583632 2.130027 3.163061 3.703229 3.076711 2.136590 2.838148 3.081237 3.085770 2.683737 2.963163 2.860898 3.313023 2.812068 2.624057 2.628214 2.766145 2.739899 2.678726 3.336084 3.431067 3.478748 3.670029 5.165462 5.091095 5.519669 16.510958 16.515674 16.509387 16.586035 16.549926 16.537049 34.855209 34.933951 57.391763 57.396956 57.400971 105.854503 105.846929 105.840932 561.906470 562.074832 1.255669625464D+03 PT105.200S 2018-02-22T21:12:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl O O O C C C 0.139766 0.139766 -0.178713 -0.178713 -0.107246 -0.025237 -0.025237 0.235614 0.00000 -10.11784 -10.06429 -10.06379 -9.25240 -9.25237 -7.07935 -7.07935 -7.06349 -7.06349 -7.06345 -7.06345 -1.12296 -1.02064 -1.01879 -0.86942 -0.84436 -0.72799 -0.62736 -0.62281 -0.50723 -0.49387 -0.47810 -0.42949 -0.42633 -0.39863 -0.38709 -0.37836 -0.33633 -0.33507 -0.33440 -0.32784 -0.29778 -0.24447 -0.07421 -0.07096 -0.06995 -0.06107 -0.01601 0.04749 0.10693 0.19689 0.19711 0.20982 0.22938 0.26489 0.27903 0.29458 0.30571 0.33202 0.33549 0.36820 0.43294 0.47094 0.55797 0.56721 0.61105 0.61284 0.62963 0.63372 0.65691 0.66892 0.67219 0.71073 0.73963 0.77658 0.78314 0.80841 0.85938 0.96080 1.06439 1.08278 1.12822 1.51252 1.58081 1.67144 5.80718 5.81192 5.82565 5.83169 5.84164 5.84370 8.72696 8.85876 22.20664 22.30353 22.53411 41.38453 41.45583 41.45610 217.62633 217.77999 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.77376 -100.77376 -18.88655 -18.88655 -18.81614 -10.11784 -10.06429 -10.06379 -9.25240 -9.25237 -7.07935 -7.07935 -7.06349 -7.06349 -7.06345 -7.06345 -1.12296 -1.02064 -1.01879 -0.86942 -0.84436 -0.72799 -0.62736 -0.62281 -0.50723 -0.49387 -0.47810 -0.42949 -0.42633 -0.39863 -0.38709 -0.37836 -0.33633 -0.33507 -0.33440 -0.32784 -0.29778 -0.24447 -0.07421 -0.07096 -0.06995 -0.06107 -0.01601 0.04749 0.10693 0.19689 0.19711 0.20982 0.22938 0.26489 0.27903 0.29458 0.30571 0.33202 0.33549 0.36820 0.43294 0.47094 0.55797 0.56721 0.61105 0.61284 0.62963 0.63372 0.65691 0.66892 0.67219 0.71073 0.73963 0.77658 0.78314 0.80841 0.85938 0.96080 1.06439 1.08278 1.12822 1.51252 1.58081 1.67144 5.80718 5.81192 5.82565 5.83169 5.84164 5.84370 8.72696 8.85876 22.20664 22.30353 22.53411 41.38453 41.45583 41.45610 217.62633 217.77999 -0.27957 0.28212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08262 -0.08262 0.00114 -0.00115 0.00000 0.00000 -0.00002 -0.00002 0.00105 0.00216 -0.00121 0.02020 0.02330 -0.01378 0.00058 0.00870 -0.00961 0.00000 -0.00873 -0.00052 -0.00276 0.00000 0.00000 -0.00045 -0.00009 0.00000 -0.00031 0.00000 -0.00036 0.00000 0.00001 -0.00827 0.00000 0.00771 0.00081 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0.00699 0.00000 -0.03053 0.01846 0.00000 0.00178 0.00000 0.00001 0.00000 -0.00046 0.00000 0.00000 0.00000 0.00000 0.00012 0.00018 0.00000 0.00012 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.15096 -0.00002 -0.00001 -0.06376 -0.00001 0.00002 0.34643 -0.00001 0.00002 0.20019 -0.00002 0.00002 0.00002 -0.00003 -0.20139 0.11750 -0.00001 0.00000 0.00001 0.10024 -0.00001 0.00005 0.00001 -0.00001 -0.17743 0.00001 0.00002 0.62690 -0.61647 -0.00004 -0.00002 -0.67455 -0.00002 -0.31610 -0.00004 0.00001 -0.00002 -0.00003 -0.07593 0.16082 -0.00008 0.00000 0.00002 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.04395 0.00003 0.23444 0.00000 0.00002 -0.07626 -0.11800 0.00001 0.39568 0.00001 -0.39559 -0.00002 0.00004 -0.42921 0.00000 0.00000 0.00000 0.00000 0.00924 0.01252 0.00000 0.01514 0.00000 0.00000 0.00325 0.00000 0.00000 -0.03870 0.00000 0.00308 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00001 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-0.15944 0.46714 -0.00003 -0.00017 2.11063 0.00032 -0.00001 0.11749 -0.00017 -0.00002 -0.63190 0.00005 0.49858 0.00005 0.00006 1.39546 0.09258 0.54468 0.00005 0.00012 0.00001 0.95495 0.50006 0.00005 -0.00001 0.00000 -0.00003 -0.00006 1.20259 -0.00011 -0.00009 -0.15003 -0.00009 -1.41918 0.00020 -0.23211 2.01964 0.00000 -0.00001 -0.07053 0.00000 0.05433 0.00000 0.00000 -0.28065 0.00002 -0.14496 0.17714 0.00000 -0.09777 0.20777 -0.00001 -0.05802 0.00000 -0.00014 0.00000 0.00023 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00379 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00047 0.00000 0.00000 0.01302 0.00000 0.00000 -0.02072 0.00000 0.00000 0.05767 0.00000 0.00000 0.01934 0.00001 0.00000 0.00001 0.00000 0.03533 0.02117 0.00000 0.00000 0.00000 0.16520 0.00000 0.00002 0.00001 0.00001 -0.03429 -0.00001 0.00003 0.43941 -0.24730 0.00012 0.00006 0.20599 0.00001 2.42857 0.00009 -0.00004 0.00007 0.00004 -0.71987 -0.94064 0.00010 0.00001 0.00004 -0.67543 -0.00023 0.00012 0.00007 0.00004 0.00001 0.13141 0.00032 0.48382 0.00010 0.00008 1.59670 1.36070 -0.00001 1.40519 -0.00010 -2.91116 -0.00002 0.00014 0.02544 0.00000 0.00000 0.00001 0.00000 0.04510 0.00328 -0.00002 -0.28590 -0.00001 0.00001 0.00178 -0.00001 0.00001 -0.02130 0.00000 -0.05862 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07370 0.00000 -0.00001 0.00000 0.08733 0.00000 0.00000 0.00000 0.00000 0.00000 0.02820 -0.00001 -0.03641 0.34989 0.00050 0.00000 0.00000 0.00009 0.00008 -0.00003 0.00003 -0.00012 0.88871 -0.00001 0.00006 -0.00016 1.20137 0.00001 0.00000 0.00003 0.00004 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.08508 0.00000 -0.00002 -0.00003 0.00652 -0.00001 0.00000 -0.00003 1.39726 0.00031 -0.00011 -0.00008 0.00008 -0.00010 -0.00003 0.00018 -0.00012 -0.00007 0.00000 0.03981 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97533 1.00887 1.10978 0.90360 1.79077 1.79250 1.80346 0.22762 0.22747 0.22705 0.77792 0.80040 0.93476 0.69398 0.72434 0.94276 0.74387 1.22396 0.97533 1.00887 1.10978 0.90360 1.79077 1.79250 1.80346 0.22762 0.22747 0.22705 0.77787 0.80044 0.93476 0.69392 0.72440 0.94276 1.13251 0.85911 0.96856 0.89592 0.97194 1.15147 1.26487 0.14438 0.33802 0.45982 1.13251 0.85911 0.96856 0.89592 0.97193 1.15149 1.26487 0.14436 0.33804 0.45982 1.13259 0.85906 0.99089 0.83153 1.04229 1.27086 1.05221 0.18843 0.40223 0.35879 1.17431 0.81433 0.75623 0.45192 0.73280 0.87263 0.94803 -0.01478 0.00651 0.23202 1.17431 0.81433 0.75623 0.45192 0.73281 0.87262 0.94803 -0.01479 0.00652 0.23202 1.17452 0.81429 0.80576 0.15921 0.86329 0.76882 0.81445 0.01406 0.16962 0.14902 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl O O O C C C 0.091569 0.091569 -0.186595 -0.186595 -0.128878 0.025993 0.025993 0.266943 0.00000 1.29521143e+00 8.93022315e-05 -3.36652471e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2921 0.0002 -0.0001 3.2921 -63.4465 -59.1965 -56.6637 -0.0003 0.0002 0.0002 -3.6776 0.5724 3.1053 -0.0003 0.0002 0.0002 -50.0240 -0.0014 -0.0015 -17.1401 -0.0003 -0.0006 -29.9521 -0.0014 -0.0002 -0.0008 -1063.1852 -672.5618 -54.5402 -0.0194 -0.0052 -0.0063 0.0189 -0.0064 0.0202 -257.7912 -176.3109 -124.6430 0.0051 -0.0015 -0.0032 0 -1259.4910714 5.957E-9 0.001311 -2.7342255,0.4255433,2.3086822,-0.0002471,0.0001838,0.0001147 C01 [X(C3Cl2O3)] 1.2952114 0.0000893 -0.0000337 @ 0.001035344 0.000538552 -0.000000310 0.001035452 -0.000538378 -0.000000398 0.001760878 -0.000764529 -0.000004303 0.001760876 0.000764690 -0.000004721 0.001586104 0.000000093 -0.000006370 -0.001875381 -0.002222674 0.000000242 -0.001875829 0.002222428 0.000000929 -0.003427445 -0.000000183 0.000014930 154.93629999999996 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000257704 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3Cl2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.93629999999996 0 1 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29627.inp" -scrdir="/scratch/" chk=000257704-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 000257704 1 2 3 4 5 6 7 8 35 35 16 16 16 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 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| 0.003428 0.001311 0.008685 0.004117 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.847738e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 487.5198945698 96 216 96 38 38 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 0 154.93629999999996 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; 0.000000 3.736452 0.000000 2.724970 4.005718 0.000000 4.005718 2.724971 2.307086 0.000000 5.060364 5.060365 2.372595 2.372595 0.000000 1.747753 2.851561 1.429419 2.275501 3.488557 0.000000 2.851561 1.747754 2.275500 1.429420 3.488557 1.358711 0.000000 3.950803 3.950803 1.433832 1.433832 1.221699 2.302571 2.302571 0.000000 C3Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 154.93629999999996 AuxInfo=1/0/N:6,7,8,1,2,5,3,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,6.1/rA:8ClClOOO1C3C3C3/rB:;;;;s1s3;s2s4s6;s3s4s5;/rC:;;;;;;;; 1.6973519 1.2311187 0.7135607 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= 1596 NPrTT= 7916 LenC2= 1439 LenP2D= 5052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.37D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 92 92 92 92 92 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1259.33097113830 -1259.06661847771 0.264352660598 -1259.42403713079 -0.357418653088 -1259.44040092480 -0.016363794004 -1259.48502919732 -0.044628272522 -1259.49012596069 -0.005096763372 -1259.49100459083 -0.000878630138 -1259.49101613867 -0.000011547840 -1259.49101897090 -0.000002832236 -1259.49107123625 -0.000052265342 -1259.49107136234 -0.000000126091 -1259.49107133446 0.000000027880 -1259.49107136508 -0.000000030620 -1259.49107136561 -0.000000000532 -1259.49107136572 -0.000000000108 -1259.49107136569 0.000000000027 -1259.49107137 16 1.255669622956e+03 -3.957326854781e+03 9.546462658895e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808120. IVT= 47518 IEndB= 47518 NGot= 939524096 MDV= 928635083 LenX= 928635083 LenY= 928625426 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= 4656 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= 939523916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11761759. 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= 4656 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= 8.16D-15 3.70D-09 XBig12= 1.36D+02 9.12D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 8.16D-15 3.70D-09 XBig12= 7.17D+01 3.16D+00. 24 vectors produced by pass 2 Test12= 8.16D-15 3.70D-09 XBig12= 5.44D-01 2.72D-01. 24 vectors produced by pass 3 Test12= 8.16D-15 3.70D-09 XBig12= 2.52D-03 1.27D-02. 24 vectors produced by pass 4 Test12= 8.16D-15 3.70D-09 XBig12= 3.54D-06 4.29D-04. 13 vectors produced by pass 5 Test12= 8.16D-15 3.70D-09 XBig12= 1.66D-09 1.11D-05. 3 vectors produced by pass 6 Test12= 8.16D-15 3.70D-09 XBig12= 1.24D-12 3.28D-07. 1 vectors produced by pass 7 Test12= 8.16D-15 3.70D-09 XBig12= 5.63D-16 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 137 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.389 0.000 65.510 0.001 0.003 23.067 157.988 0.000 138.746 0.000 0.007 31.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT113.200S 2018-02-22T21:13:20.000+01:00 -100.77376 -100.77376 -18.88655 -18.88655 -18.81614 -10.11784 -10.06429 -10.06379 -9.25240 -9.25237 -7.07935 -7.07935 -7.06349 -7.06349 -7.06345 -7.06345 -1.12296 -1.02064 -1.01879 -0.86942 -0.84436 -0.72799 -0.62736 -0.62281 -0.50723 -0.49387 -0.47810 -0.42949 -0.42633 -0.39863 -0.38709 -0.37836 -0.33633 -0.33507 -0.33440 -0.32784 -0.29778 -0.24447 -0.07421 -0.07096 -0.06995 -0.06107 -0.01601 0.04749 0.10693 0.19689 0.19711 0.20982 0.22938 0.26489 0.27903 0.29458 0.30571 0.33202 0.33549 0.36820 0.43294 0.47094 0.55797 0.56721 0.61105 0.61284 0.62963 0.63372 0.65691 0.66891 0.67219 0.71073 0.73963 0.77658 0.78314 0.80841 0.85938 0.96080 1.06439 1.08278 1.12822 1.51252 1.58081 1.67144 5.80718 5.81192 5.82565 5.83169 5.84164 5.84370 8.72696 8.85876 22.20664 22.30353 22.53411 41.38453 41.45583 41.45610 217.62633 217.77999 1-A. 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