Gaussian 09 GINC-KIMIK2033 CBGUSER 000239448 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.56949999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20338.inp" -scrdir="/scratch/" chk=000239448.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 000239448 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 4 5 4 6 7 15 6 8 16 17 18 9 19 20 21 22 10 11 12 23 13 24 14 25 14 26 27 1.7805 1.4393 1.4431 1.4434 1.4468 1.531 1.1055 1.5451 1.5276 1.1124 1.1008 1.1029 1.5019 1.1108 1.113 1.1121 1.1049 1.4018 1.4044 1.3986 1.0875 1.3955 1.0948 1.3976 1.0886 1.3998 1.089 1.0877 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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 4 2 2 2 3 3 7 2 2 2 6 6 8 3 3 3 5 5 17 4 4 4 9 9 19 1 1 1 5 5 21 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 3 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 109.3288 109.3352 104.9879 112.3032 106.5466 109.5327 107.4541 115.3979 104.1516 109.0125 103.6569 113.0561 114.0325 112.0492 105.3803 107.0637 104.9294 114.7442 113.5743 110.3178 111.8137 108.4181 110.0492 111.7713 109.4162 105.1588 108.1512 107.6068 108.4173 111.2602 112.3787 108.8734 120.487 119.7013 119.8075 119.8958 120.3663 119.7378 119.9995 119.549 120.4486 120.2651 119.7547 119.9802 120.1948 119.8162 119.989 119.8369 120.1187 120.0443 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|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|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|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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 4 4 4 6 6 6 4 4 4 2 2 2 3 3 3 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 4 4 19 19 20 20 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 15 6 8 16 2 7 15 5 17 18 9 19 20 9 19 20 9 19 20 3 17 18 3 17 18 3 17 18 1 21 22 1 21 22 1 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 27.2062 -91.7359 141.0008 -20.6835 100.2522 -140.2534 -22.7096 98.0769 -135.8654 10.1086 -112.4757 130.2826 -75.6195 160.7136 46.1992 168.1414 44.4746 -70.0398 46.7593 -76.9076 168.5781 6.2854 123.7939 -108.0174 -111.9084 5.6001 133.7888 118.5596 -123.9319 4.2568 61.0079 -56.9698 -179.3524 176.3299 58.3522 -64.0304 -53.1339 -171.1116 66.5058 -122.0955 58.6592 -0.3389 -179.5843 115.7224 -63.523 -179.0451 0.9607 0.1994 -179.7947 179.1325 -1.4846 -0.118 179.2649 -0.103 179.9466 179.8913 -0.0592 -0.0606 179.925 -179.4379 0.5478 -0.0756 179.9971 179.8748 -0.0526 0.1575 -179.915 -179.8281 0.0993 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|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|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|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|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|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6054 LenP2D= 20310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.10D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00118 0.00373 0.00442 0.01111 0.01564 0.01988 0.02077 0.02099 0.02103 0.02110 0.02113 0.02118 0.02158 0.03591 0.04045 0.04373 0.04661 0.04828 0.05146 0.05573 0.05832 0.06173 0.07229 0.07906 0.09021 0.09724 0.10548 0.11261 0.11980 0.14581 0.15039 0.15106 0.15829 0.15994 0.15997 0.16006 0.16033 0.16179 0.18399 0.18920 0.20573 0.21244 0.22015 0.22324 0.22853 0.23759 0.24233 0.26669 0.27103 0.29546 0.30599 0.32281 0.32339 0.32506 0.32716 0.32980 0.33201 0.33328 0.33515 0.33692 0.33765 0.34854 0.34957 0.34998 0.35099 0.35165 0.36284 0.38758 0.41701 0.41826 0.45243 0.45836 0.45853 0.47366 RFO step: Lambda=-1.90838672D-08. 1 2 0.00082343 0.00000026 0.00000089 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.55944 2.77507 2.79310 2.79848 2.79342 2.88256 2.10345 2.96809 2.86956 2.09477 2.08836 2.08942 2.88212 2.08785 2.09091 2.07870 2.08035 2.67938 2.68442 2.67225 2.07364 2.66893 2.06993 2.67075 2.07122 2.67369 2.07131 2.07099 1.82585 1.85631 1.82425 1.93727 1.91242 1.90993 1.90533 1.96889 1.80811 1.90836 1.91360 1.96611 1.93049 1.93290 1.83906 1.87189 1.92708 1.96936 1.93899 1.91496 1.99096 1.86622 1.86552 1.92134 1.94189 1.87243 1.94635 1.85484 1.83535 1.93806 1.94394 1.94101 2.09869 2.11260 2.07181 2.10958 2.08479 2.08882 2.10266 2.08131 2.09919 2.09495 2.09211 2.09612 2.10155 2.08869 2.09295 2.08582 2.09829 2.09908 -0.70841 -2.76567 1.33146 0.56809 2.66803 -1.49294 0.55759 2.63346 -1.48717 -0.19789 -2.30017 1.89721 -1.34401 2.81082 0.80998 2.93472 0.80637 -1.19447 0.80999 -1.31836 2.96398 -0.22601 1.81097 -2.31322 -2.28626 -0.24929 1.90971 1.82326 -2.42296 -0.26396 1.25303 -0.81209 -2.98566 -3.02983 1.18823 -0.98533 -0.85749 -2.92261 1.18701 -2.18424 0.97216 -0.08652 3.06989 1.98687 -1.13991 -3.12382 0.01517 0.00330 -3.14089 3.12508 -0.02326 -0.00192 3.13292 -0.00208 3.13951 -3.14107 0.00051 -0.00067 -3.14140 -3.13544 0.00701 -0.00056 3.14102 3.14104 -0.00057 0.00193 -3.13965 -3.14053 0.00108 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00009 0.00009 -0.00009 -0.00009 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00011 -0.00014 0.00004 0.00019 0.00005 -0.00015 -0.00011 -0.00002 0.00009 -0.00006 -0.00006 0.00003 0.00003 -0.00004 0.00000 0.00002 0.00004 0.00006 -0.00004 -0.00007 0.00008 -0.00013 0.00008 -0.00004 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00012 -0.00007 -0.00021 -0.00029 -0.00023 -0.00035 0.00055 0.00072 0.00053 -0.00066 -0.00075 -0.00069 -0.00042 -0.00033 -0.00029 -0.00049 -0.00040 -0.00036 -0.00023 -0.00014 -0.00010 0.00059 0.00064 0.00056 0.00058 0.00064 0.00056 0.00058 0.00064 0.00056 -0.00004 -0.00007 -0.00008 0.00006 0.00003 0.00002 0.00010 0.00007 0.00005 -0.00048 -0.00049 -0.00062 -0.00063 -0.00066 -0.00066 0.00000 0.00004 0.00001 0.00005 0.00001 0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00002 -0.00002 -0.00004 -0.00007 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00008 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00000 -0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00002 -0.00006 -0.00004 0.00003 0.00006 0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00015 0.00011 0.00019 -0.00005 -0.00010 -0.00005 -0.00019 -0.00015 -0.00021 0.00018 0.00016 0.00024 0.00001 0.00005 0.00005 -0.00008 -0.00005 -0.00005 -0.00006 -0.00003 -0.00002 -0.00007 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00013 -0.00013 -0.00014 0.00008 0.00008 0.00008 0.00006 0.00005 0.00005 0.00011 0.00010 0.00010 -0.00014 -0.00013 -0.00015 -0.00014 -0.00016 -0.00015 0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00005 0.00001 0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 -0.00004 -0.00014 0.00017 0.00007 -0.00008 -0.00006 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00010 -0.00013 0.00011 0.00019 0.00002 -0.00015 -0.00010 -0.00007 0.00009 -0.00004 -0.00012 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00001 0.00007 0.00000 -0.00012 0.00005 -0.00010 0.00009 -0.00007 0.00006 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00009 0.00011 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00035 -0.00033 -0.00040 0.00036 0.00058 0.00032 -0.00049 -0.00059 -0.00045 -0.00041 -0.00029 -0.00024 -0.00057 -0.00045 -0.00040 -0.00029 -0.00017 -0.00012 0.00051 0.00057 0.00048 0.00051 0.00057 0.00048 0.00045 0.00051 0.00041 0.00004 0.00000 -0.00001 0.00012 0.00008 0.00007 0.00020 0.00017 0.00016 -0.00063 -0.00062 -0.00077 -0.00076 -0.00082 -0.00081 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00003 0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 -0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 3.55940 2.77493 2.79328 2.79854 2.79334 2.88250 2.10348 2.96807 2.86953 2.09475 2.08835 2.08944 2.88210 2.08787 2.09091 2.07870 2.08035 2.67939 2.68439 2.67223 2.07364 2.66894 2.06993 2.67076 2.07121 2.67367 2.07131 2.07098 1.82575 1.85619 1.82436 1.93746 1.91244 1.90977 1.90523 1.96882 1.80820 1.90832 1.91348 1.96610 1.93055 1.93292 1.83910 1.87189 1.92709 1.96943 1.93900 1.91485 1.99101 1.86612 1.86561 1.92127 1.94194 1.87240 1.94635 1.85487 1.83531 1.93805 1.94393 1.94103 2.09860 2.11270 2.07179 2.10960 2.08477 2.08882 2.10266 2.08136 2.09915 2.09495 2.09210 2.09614 2.10157 2.08867 2.09295 2.08580 2.09830 2.09909 -0.70839 -2.76563 1.33144 0.56774 2.66771 -1.49334 0.55795 2.63404 -1.48685 -0.19837 -2.30076 1.89675 -1.34442 2.81054 0.80974 2.93415 0.80592 -1.19487 0.80970 -1.31853 2.96386 -0.22549 1.81154 -2.31274 -2.28575 -0.24871 1.91019 1.82370 -2.42245 -0.26354 1.25307 -0.81209 -2.98567 -3.02971 1.18831 -0.98526 -0.85728 -2.92244 1.18717 -2.18487 0.97154 -0.08729 3.06912 1.98605 -1.14072 -3.12381 0.01519 0.00331 -3.14088 3.12505 -0.02321 -0.00195 3.13298 -0.00209 3.13952 -3.14108 0.00052 -0.00062 -3.14134 -3.13548 0.00698 -0.00053 3.14100 3.14105 -0.00061 0.00188 -3.13965 -3.14059 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.002763 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.027516e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 4 5 4 6 7 15 6 8 16 17 18 9 19 20 21 22 10 11 12 23 13 24 14 25 14 26 27 1.8836 1.4685 1.478 1.4809 1.4782 1.5254 1.1131 1.5706 1.5185 1.1085 1.1051 1.1057 1.5252 1.1048 1.1065 1.1 1.1009 1.4179 1.4205 1.4141 1.0973 1.4123 1.0954 1.4133 1.096 1.4149 1.0961 1.0959 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 4 4 2 2 2 3 3 7 2 2 2 6 6 8 3 3 3 5 5 17 4 4 4 9 9 19 1 1 1 5 5 21 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 3 7 15 7 15 15 6 8 16 8 16 16 5 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 104.6136 106.3589 104.5216 110.9973 109.5736 109.4307 109.1671 112.8092 103.5973 109.3412 109.641 112.6497 110.6088 110.7471 105.3705 107.2511 110.4135 112.836 111.0962 109.7192 114.0733 106.9266 106.8865 110.0844 111.2618 107.2825 111.5175 106.2746 105.1576 111.0427 111.3795 111.2117 120.2458 121.043 118.706 120.8697 119.4495 119.6806 120.4736 119.2505 120.2747 120.032 119.8689 120.099 120.4099 119.673 119.9171 119.5086 120.2231 120.2684 -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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 5 4 4 4 6 6 6 4 4 4 2 2 2 3 3 3 15 15 15 2 2 2 8 8 8 16 16 16 2 2 2 6 6 6 16 16 16 4 4 19 19 20 20 7 7 11 11 7 7 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 15 6 8 16 2 7 15 5 17 18 9 19 20 9 19 20 9 19 20 3 17 18 3 17 18 3 17 18 1 21 22 1 21 22 1 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -40.5888 -158.461 76.2871 32.5492 152.8671 -85.5391 31.9474 150.8862 -85.2088 -11.3381 -131.7898 108.702 -77.0061 161.0484 46.4085 168.1472 46.2017 -68.4382 46.4089 -75.5366 169.8235 -12.9493 103.7607 -132.5379 -130.9932 -14.2832 109.4182 104.4648 -138.8251 -15.1237 71.7932 -46.5296 -171.0658 -173.5964 68.0808 -56.4554 -49.1304 -167.4532 68.0106 -125.148 55.7006 -4.9571 175.8915 113.8394 -65.3121 -178.982 0.8694 0.1891 -179.9595 179.054 -1.3329 -0.1103 179.5028 -0.1192 179.8805 -179.9702 0.0295 -0.0383 -179.989 -179.6475 0.4018 -0.0322 179.967 179.9681 -0.0327 0.1103 -179.8889 -179.9391 -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|-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|-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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.000191 0.000000 4.798911 2.286823 0.000000 4.170374 1.439317 1.443392 0.000000 2.682959 1.443145 2.380441 2.351452 0.000000 4.111744 2.358047 1.446821 2.357868 1.545116 0.000000 4.304855 2.467447 2.430056 1.531033 3.196552 3.228825 0.000000 1.780455 2.419233 3.430936 3.236012 1.527623 2.563162 3.412069 0.000000 4.599609 3.120975 3.757841 2.511745 4.182935 4.566601 1.501946 4.261689 0.000000 5.950972 4.447065 4.715667 3.611645 5.519990 5.714463 2.521336 5.598346 1.401779 0.000000 3.907923 3.026358 4.447848 3.059324 4.164614 4.985802 2.513651 4.127749 1.404401 2.427863 0.000000 6.610714 5.400708 5.994761 4.772147 6.572617 6.954066 3.803732 6.580025 2.423953 1.398632 2.797011 0.000000 4.859052 4.308435 5.784530 4.368007 5.485224 6.368161 3.796998 5.386889 2.424785 2.798960 1.395501 2.420621 0.000000 6.151959 5.347904 6.448501 5.081533 6.561541 7.235412 4.303544 6.494560 2.801716 2.424832 2.423173 1.397596 1.399798 0.000000 4.956530 2.049378 2.064606 1.105458 3.193962 3.181665 2.240073 4.234286 2.757552 3.617854 3.263540 4.645553 4.373703 4.962920 0.000000 2.842841 2.019444 3.163336 3.167442 1.112395 2.241599 4.205768 2.201570 5.053916 6.409634 4.832651 7.371714 6.052982 7.223102 3.779765 0.000000 4.387408 3.174455 2.059032 3.018343 2.241173 1.100759 3.430098 2.638114 4.865381 5.933891 5.413253 7.229522 6.807645 7.607443 3.960345 3.035061 0.000000 4.846594 3.053899 2.032724 3.121973 2.228666 1.102931 4.208745 3.412286 5.514024 6.630214 5.898457 7.860821 7.253457 8.134347 3.697326 2.440415 1.808657 0.000000 5.310650 3.380753 2.550770 2.156980 3.951406 3.560805 1.110791 4.212758 2.174232 2.631051 3.446735 4.026884 4.598190 4.831483 2.680004 4.988032 3.578244 4.463274 0.000000 3.693277 2.642907 2.776615 2.179737 2.934401 3.091391 1.113012 2.682125 2.146174 3.214701 2.835800 4.407842 4.139060 4.780439 3.135892 4.013209 3.031871 4.178185 1.766136 0.000000 2.367381 2.675622 3.353090 3.056975 2.191410 2.824938 2.740290 1.112053 3.604595 4.840850 3.693731 5.867796 4.965511 5.922698 4.123566 3.124699 2.657946 3.854448 3.461888 1.793016 0.000000 2.373554 3.397340 4.035798 4.148778 2.199902 2.883185 4.325492 1.104870 5.284053 6.579365 5.206332 7.597189 6.446865 7.543412 5.167369 2.619983 2.679005 3.551749 4.986243 3.501724 1.803413 0.000000 6.656078 4.952827 4.708038 3.869297 5.909659 5.822007 2.736872 6.046034 2.165433 1.087548 3.416604 2.155908 3.886488 3.407543 3.873234 6.864589 5.933190 6.701925 2.379023 3.459902 5.221128 6.948835 0.000000 2.902271 2.353627 4.199567 2.882096 3.382048 4.455033 2.711626 3.318331 2.165047 3.417410 1.094791 3.891748 2.166666 3.418131 3.248503 3.928474 4.951091 5.328017 3.794019 2.797871 3.125084 4.402056 4.318771 0.000000 7.680957 6.417293 6.815360 5.676269 7.582158 7.856922 4.676355 7.599076 3.409324 2.156919 3.885564 1.088553 3.407681 2.158394 5.482694 8.404093 8.088866 8.747876 4.704335 5.300032 6.837521 8.594247 2.478327 4.980294 0.000000 4.822125 4.723975 6.484708 5.064896 5.845164 6.917522 4.667405 5.687584 3.411060 3.887929 2.155106 3.407778 1.088970 2.160815 5.069617 6.255668 7.409787 7.758917 5.559491 4.900182 5.419283 6.717575 4.975454 2.491775 4.307664 0.000000 6.967850 6.336569 7.515075 6.134252 7.563352 8.295125 5.391186 7.465204 3.889375 3.410401 3.408073 2.159129 2.160319 1.087660 5.956027 8.169515 8.682135 9.180560 5.899254 5.845027 6.919398 8.507588 4.304721 4.316053 2.487328 2.488662 0.000000 0.9510360 0.4027875 0.3056468 -9.96399 -9.96263 -9.90660 -9.90434 -9.89726 -9.89647 -9.89575 -9.89483 -9.88817 -9.17744 -7.00313 -6.98916 -6.98899 -1.01875 -0.92340 -0.80662 -0.78138 -0.73762 -0.70112 -0.67163 -0.64727 -0.61543 -0.57868 -0.55474 -0.54172 -0.52470 -0.48403 -0.45869 -0.45214 -0.43779 -0.42385 -0.41058 -0.40419 -0.40031 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22.42838 22.49509 22.54971 22.55990 22.56961 22.59817 22.65207 22.68871 22.71181 22.80773 41.53668 41.54672 217.58892 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22406 0.97379 1.01186 1.08364 0.91922 1.80155 1.78435 1.80270 0.22740 0.22865 0.22731 0.90823 0.69174 0.92301 0.92446 0.55310 0.95475 1.13234 0.85936 0.94455 0.90020 1.02946 1.11451 1.29545 0.22582 0.31313 0.42631 1.13234 0.85938 0.94397 0.89796 0.96173 1.14211 1.33335 0.15696 0.37747 0.44323 1.17461 0.81392 0.77447 0.49553 0.82328 0.67742 0.97732 0.02497 0.07153 0.20456 1.17444 0.81405 0.75067 0.50886 0.76477 0.91564 0.87874 0.05348 0.10511 0.08541 1.17438 0.81415 0.74891 0.61424 0.80532 0.84502 0.95691 0.10416 0.09237 0.19312 1.17422 0.81404 0.72434 0.67984 0.89504 0.92825 0.87609 0.12157 0.24704 0.12044 1.17435 0.81408 0.73187 0.78218 0.95986 0.75908 0.92276 0.29030 0.08056 0.13749 1.17436 0.81398 0.75584 0.36557 0.90841 0.91588 0.77923 -0.16988 -0.24932 0.19013 1.17437 0.81403 0.75246 0.54365 0.92289 0.93145 0.77532 0.08312 0.22786 0.25166 1.17435 0.81398 0.75315 0.54952 0.95720 0.91458 0.76150 0.14427 0.06422 0.21831 1.17439 0.81413 0.75633 0.50224 0.93823 0.91856 0.76493 0.12288 -0.00559 0.23223 1.17439 0.81410 0.75579 0.51647 0.92366 0.93704 0.76117 -0.04364 0.16494 0.24232 1.17439 0.81415 0.75545 0.51798 0.93713 0.91651 0.76803 0.10086 0.03004 0.23472 0.51610 0.21894 0.51077 0.21501 0.51744 0.26797 0.51521 0.25351 0.50822 0.24770 0.51272 0.28845 0.50823 0.22980 0.50837 0.21634 0.52100 0.24077 0.51012 0.21231 0.52008 0.25223 0.51955 0.25015 0.51998 0.24911 -1.6950 1.2710 -1.3264 2.4996 -74.2742 -94.6379 -91.9292 -1.8230 3.0476 -3.8225 12.6729 -7.6908 -4.9821 -1.8230 3.0476 -3.8225 27.7402 40.6617 19.0765 47.4587 23.0069 3.0501 4.1688 21.5378 7.4765 1.1508 -2858.6422 -1198.3730 -326.0738 -60.0578 -18.7339 -22.7863 -139.3897 -0.4766 -96.7850 -734.3786 -611.1661 -263.2238 -58.6933 -3.1343 -1.7077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282136 0.000000 5.144032 2.332408 0.000000 4.698115 1.468503 1.480891 0.000000 2.819905 1.478047 2.425460 2.331600 0.000000 4.259077 2.396478 1.478214 2.368813 1.570648 0.000000 5.688694 2.467512 2.454135 1.525385 3.683100 3.664513 0.000000 1.883572 2.444820 3.620005 3.636680 1.518504 2.570938 4.753475 0.000000 6.098411 3.179442 3.829653 2.559460 4.560977 4.903039 1.525154 5.598020 0.000000 7.484165 4.537163 4.801144 3.686808 5.850803 6.026556 2.552438 6.973561 1.417864 0.000000 5.414351 3.121983 4.557093 3.131204 4.536483 5.305761 2.564856 5.355078 1.420534 2.441942 0.000000 8.180838 5.534708 6.111071 4.878088 6.878683 7.245601 3.858075 7.944986 2.463225 1.414094 2.825908 0.000000 6.338388 4.444180 5.917439 4.468435 5.797666 6.654184 3.862063 6.566215 2.459175 2.817934 1.412338 2.443169 0.000000 7.683891 5.500883 6.587483 5.199393 6.860075 7.519833 4.373941 7.772940 2.848927 2.448991 2.453462 1.413301 1.414855 0.000000 5.034786 2.119133 2.124720 1.113099 2.708788 2.826281 2.209575 4.170256 2.769989 3.676595 3.285739 4.735779 4.434464 5.054571 0.000000 2.922092 2.124814 3.062984 2.794976 1.108506 2.218420 4.249173 2.174216 4.905486 6.114097 4.777633 7.026875 5.896349 6.936793 2.722887 0.000000 4.495953 3.050539 2.091722 3.173892 2.243985 1.105111 4.226175 2.629351 5.577792 6.722311 5.992459 7.987201 7.379825 8.277015 3.826142 3.068460 0.000000 4.809059 3.239784 2.132553 3.039722 2.222520 1.105674 4.422657 3.241768 5.587914 6.600188 6.025948 7.794730 7.311011 8.110303 3.134268 2.374469 1.807857 0.000000 6.640870 3.371985 2.549202 2.128104 4.372000 3.978298 1.104844 5.527163 2.168890 2.627247 3.468672 4.039419 4.627568 4.860787 2.611535 4.911247 4.493587 4.598142 0.000000 5.536407 2.574865 2.730833 2.128751 3.791199 3.789424 1.106463 4.554106 2.185006 3.249180 2.926795 4.475911 4.243904 4.879412 3.082674 4.576418 4.084613 4.723832 1.780812 0.000000 2.432924 2.608309 3.692024 3.771369 2.171492 2.895860 4.600835 1.099999 5.522298 6.908771 5.329819 7.919334 6.583393 7.783052 4.542042 3.086193 2.650910 3.785414 5.374823 4.152554 0.000000 2.417466 3.409604 4.126586 4.425307 2.176367 2.807796 5.644632 1.100873 6.582003 7.926773 6.406805 8.937588 7.618018 8.805823 4.871353 2.584051 2.671942 3.198620 6.312238 5.472409 1.816096 0.000000 8.156285 5.024035 4.767088 3.928741 6.229996 6.128883 2.749594 7.424719 2.178154 1.097325 3.437210 2.177268 3.915253 3.440935 3.929978 6.537512 6.777041 6.637552 2.359327 3.460522 7.334099 8.310163 0.000000 4.360419 2.434507 4.313207 2.941134 3.805016 4.792605 2.764749 4.426799 2.176772 3.433571 1.095359 3.921251 2.180449 3.446539 3.247214 4.096841 5.418708 5.574626 3.827676 2.901434 4.403797 5.500635 4.340793 0.000000 9.263103 6.557956 6.929592 5.786643 7.870911 8.135538 4.729761 8.986113 3.452554 2.178239 3.921934 1.096040 3.438802 2.179999 5.586272 7.996654 8.879585 8.630151 4.715092 5.361288 8.960269 9.960021 2.503299 5.017271 0.000000 6.183997 4.865433 6.626600 5.167131 6.132302 7.183512 4.737863 6.722568 3.448975 3.914013 2.174586 3.437372 1.096088 2.179482 5.129526 6.163081 7.892386 7.843621 5.596891 5.016975 6.771798 7.770445 5.011335 2.507194 4.346441 0.000000 8.471279 6.506310 7.666285 6.264010 7.841145 8.566075 5.469839 8.713352 3.944844 3.443449 3.446628 2.181228 2.183113 1.095918 6.062464 7.854766 9.339001 9.132177 5.935682 5.954000 8.744213 9.748024 4.347151 4.352434 2.514612 2.513927 0.000000 0.9973704 0.2978794 0.2351410 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 5908 LenP2D= 19587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.40897463019 -1036.47440774556 -0.065433115377 -1036.59263960086 -0.118231855296 -1036.59653856270 -0.003898961839 -1036.60220634414 -0.005667781437 -1036.60232235662 -0.000116012481 -1036.60234042072 -0.000018064104 -1036.60234381432 -0.000003393598 -1036.60228033097 0.000063483345 -1036.60228075982 -0.000000428849 -1036.60228069659 0.000000063237 -1036.60228080052 -0.000000103931 -1036.60228080276 -0.000000002246 -1036.60228080286 -0.000000000098 -1036.60228080294 -0.000000000073 -1036.60228080294 -0.000000000001 -1036.60228080 16 1.033221974451e+03 -4.433646472709e+03 1.366065934998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66847041e-01 5.00064179e-01 -5.21855550e-01 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008491334 -0.039867953 -0.001175014 0.012129079 -0.015645304 0.019650714 0.004275862 0.023407796 0.008979360 0.001665577 0.006818560 -0.001371068 -0.010501933 -0.003370049 -0.000976443 -0.010892793 0.007929994 0.002997417 0.003307494 0.008262494 -0.007489069 -0.012036533 0.027346872 -0.011669585 -0.003945871 0.005216499 -0.004194024 0.001629363 0.003226591 -0.000497914 -0.008227384 -0.006853797 0.001362235 0.009764286 0.005438399 -0.000899022 0.000709798 -0.009501234 0.002439921 0.008425277 -0.005700483 0.001210207 0.005415568 0.000620468 -0.005368897 -0.002617665 0.003249582 -0.009307652 -0.006109473 -0.004418257 -0.005150494 -0.005276916 -0.004109179 -0.003770742 0.001346831 -0.003011087 0.004242959 0.000802249 0.003250185 0.005681251 -0.008243364 -0.002947903 0.004257625 0.000344201 0.000001525 0.001990077 -0.000953123 0.006028525 -0.001507142 0.000713869 -0.000134505 -0.000377741 0.004786619 0.002188382 -0.000541383 -0.000015489 -0.004685486 0.000979930 0.005013138 -0.002740633 0.000504495 0.039867953 0.008413699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.62087935445 -1036.62092027180 -0.000040917352 -1036.62092027763 -0.000000005834 -1036.62092049400 -0.000000216368 -1036.62092053031 -0.000000036310 -1036.62092053150 -0.000000001184 -1036.62092053169 -0.000000000196 -1036.62092053168 0.000000000015 -1036.62092053170 -0.000000000026 -1036.62092053 9 1.032471235990e+03 -4.327172906894e+03 1.313367523735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 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 V V -100.691232 -18.785922 -18.780424 -10.004635 -9.981598 -9.969085 -9.967072 -9.914107 -9.906816 -9.903271 -9.902238 -9.902140 -9.901291 -9.895851 -9.169885 -6.995901 -6.981950 -6.981633 -0.999483 -0.911535 -0.783803 -0.773974 -0.732312 -0.695961 -0.668978 -0.646999 -0.615786 -0.563342 -0.559416 -0.539860 -0.521338 -0.471580 -0.459289 -0.454166 -0.439449 -0.423369 -0.409934 -0.397925 -0.391198 -0.376585 -0.368634 -0.367423 -0.364436 -0.355450 -0.338454 -0.314139 -0.306870 -0.299000 -0.295075 -0.288025 -0.258633 -0.255773 -0.235128 -0.225176 -0.221432 -0.215921 -0.036419 -0.034628 -0.033310 0.028724 0.047582 0.083648 0.091753 0.095649 0.099262 0.109372 0.114668 0.126034 0.129365 0.134812 0.136921 0.141876 0.145320 0.161478 0.165222 0.171762 0.182180 0.189154 0.201810 0.207567 0.222624 0.233144 0.244933 0.258051 0.271620 0.278973 0.283003 0.285533 0.291100 0.308290 0.312206 0.318924 0.326422 0.342003 0.348195 0.355678 0.358425 0.370144 0.376239 0.382652 0.388086 0.396309 0.407049 0.409883 0.416126 0.419152 0.432128 0.439992 0.456231 0.482043 0.486388 0.500892 0.537284 0.553918 0.577662 0.610241 0.618337 0.633718 0.647110 0.665783 0.701644 0.707552 0.731373 0.765534 0.780094 0.809193 0.829522 0.842118 0.868716 0.901600 0.909230 0.911760 0.924875 0.946750 0.966356 0.973092 0.993670 0.998983 1.018055 1.034610 1.058224 1.062033 1.097461 1.125473 1.144412 1.149995 1.185905 1.194521 1.215321 1.277185 1.291787 1.353921 1.402435 1.505502 1.755837 1.775884 5.900420 5.906691 5.922595 8.669912 22.308472 22.439518 22.487875 22.539670 22.552886 22.560273 22.587800 22.637994 22.674095 22.686111 22.780712 41.529931 41.537853 217.544792 137.017124 29.116717 29.117095 15.960582 15.958812 15.956939 15.958408 15.956151 15.954910 15.955950 15.954874 15.956438 15.955951 15.954581 21.398345 20.479425 20.497544 20.498009 2.257962 2.760010 2.052352 1.618865 1.857503 1.797308 1.606046 1.821611 1.845997 1.646298 1.602515 1.464946 1.436941 1.271381 1.239288 1.187577 1.298551 1.489949 1.170783 1.415085 1.432355 1.695357 1.350464 1.190901 1.529990 1.419188 1.406986 1.207716 1.759733 1.798115 1.599572 1.828242 2.351720 2.311082 2.282667 2.140548 1.200649 1.241515 2.215570 1.544942 1.534947 1.910107 2.064112 1.321729 1.732274 1.323118 1.485617 1.255822 1.461222 1.665453 1.362865 1.268397 1.388741 1.210281 1.527191 1.406434 1.293015 1.403807 1.548899 1.430417 1.438852 1.594849 1.373479 1.302589 1.180221 1.536778 1.381327 1.345298 1.688599 1.328546 1.672355 1.344961 1.665248 1.905713 1.572400 1.628264 1.647971 2.075275 1.732787 1.831985 2.179244 1.991882 2.063172 1.672065 1.886065 1.859851 1.690412 1.770694 1.958916 1.870785 2.351255 1.815198 1.676561 1.853057 1.828646 2.158641 2.148201 2.798579 2.515372 3.199061 2.113040 1.846184 2.966791 2.892581 3.090826 2.475362 2.552751 2.734053 2.780225 2.981041 2.859470 2.942568 2.920916 2.948166 2.941927 2.969917 3.060037 3.002416 2.896259 2.982657 2.891213 2.990382 2.942425 2.892506 2.705971 2.735708 2.741800 2.701999 2.833246 2.635410 2.741926 2.848209 2.755521 2.805668 2.955236 2.977143 5.176720 5.229047 16.520812 16.529405 16.562906 34.765424 57.408941 57.406115 57.409688 57.396585 57.405773 57.405719 57.377336 57.400119 57.386465 57.393722 57.381419 105.849563 105.841697 561.726534 1.032471235990D+03 PT7749S Sun Feb 4 22:04:57 2018 Mulliken charges: 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H 0.016357 -0.241136 -0.248492 -0.037611 -0.051161 -0.348580 -0.580879 -0.652524 0.515803 -0.476797 -0.351080 -0.218316 -0.246226 -0.249271 0.264965 0.274214 0.214585 0.231282 0.244080 0.198831 0.261963 0.275291 0.238229 0.277573 0.227688 0.230300 0.230912 0.00000 -9.96909 -9.96707 -9.91411 -9.90682 -9.90327 -9.90224 -9.90214 -9.90129 -9.89585 -9.16989 -6.99590 -6.98195 -6.98163 -0.99948 -0.91154 -0.78380 -0.77397 -0.73231 -0.69596 -0.66898 -0.64700 -0.61579 -0.56334 -0.55942 -0.53986 -0.52134 -0.47158 -0.45929 -0.45417 -0.43945 -0.42337 -0.40993 -0.39792 -0.39120 -0.37659 -0.36863 -0.36742 -0.36444 -0.35545 -0.33845 -0.31414 -0.30687 -0.29900 -0.29507 -0.28803 -0.25863 -0.25577 -0.23513 -0.22518 -0.22143 -0.21592 -0.03642 -0.03463 -0.03331 0.02872 0.04758 0.08365 0.09175 0.09565 0.09926 0.10937 0.11467 0.12603 0.12936 0.13481 0.13692 0.14188 0.14532 0.16148 0.16522 0.17176 0.18218 0.18915 0.20181 0.20757 0.22262 0.23314 0.24493 0.25805 0.27162 0.27897 0.28300 0.28553 0.29110 0.30829 0.31221 0.31892 0.32642 0.34200 0.34820 0.35568 0.35842 0.37014 0.37624 0.38265 0.38809 0.39631 0.40705 0.40988 0.41613 0.41915 0.43213 0.43999 0.45623 0.48204 0.48639 0.50089 0.53728 0.55392 0.57766 0.61024 0.61834 0.63372 0.64711 0.66578 0.70164 0.70755 0.73137 0.76553 0.78009 0.80919 0.82952 0.84212 0.86872 0.90160 0.90923 0.91176 0.92487 0.94675 0.96636 0.97309 0.99367 0.99898 1.01806 1.03461 1.05822 1.06203 1.09746 1.12547 1.14441 1.14999 1.18591 1.19452 1.21532 1.27718 1.29179 1.35392 1.40244 1.50550 1.75584 1.77588 5.90042 5.90669 5.92259 8.66991 22.30847 22.43952 22.48788 22.53967 22.55289 22.56027 22.58780 22.63799 22.67410 22.68611 22.78071 41.52993 41.53785 217.54479 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97404 1.01219 1.08333 0.92682 1.80258 1.78224 1.80252 0.22766 0.22932 0.22783 0.91772 0.65811 0.91505 0.96596 0.57428 0.97807 1.13245 0.85925 0.94978 0.93352 0.99321 1.12295 1.28158 0.23256 0.33205 0.43270 1.13245 0.85926 0.95167 0.91554 0.92396 1.12487 1.34592 0.16524 0.38598 0.45286 1.17465 0.81395 0.77200 0.51908 0.82765 0.67301 0.95636 -0.01480 0.04946 0.19558 1.17446 0.81406 0.74886 0.51699 0.72825 0.89187 0.92708 -0.01581 0.04303 0.12788 1.17442 0.81417 0.74660 0.61612 0.78234 0.83088 0.97153 0.09053 0.09094 0.20235 1.17421 0.81411 0.72447 0.68144 0.86721 0.92219 0.91112 0.08451 0.20942 0.18275 1.17443 0.81406 0.73080 0.81303 0.94403 0.70376 0.95139 0.21394 0.08325 0.22371 1.17441 0.81404 0.75514 0.39496 0.89028 0.91358 0.77272 -0.11561 -0.24975 0.18137 1.17440 0.81405 0.75230 0.55569 0.90409 0.93256 0.77216 0.07978 0.21826 0.24417 1.17439 0.81404 0.75268 0.56511 0.93482 0.91627 0.76290 0.15154 0.07332 0.23579 1.17442 0.81416 0.75576 0.51719 0.91919 0.91838 0.76545 0.12663 -0.01256 0.23987 1.17442 0.81414 0.75535 0.52570 0.90262 0.93956 0.76073 -0.03237 0.15396 0.23146 1.17442 0.81418 0.75523 0.53268 0.91864 0.91662 0.76683 0.10904 0.02032 0.23817 0.51525 0.26655 0.51346 0.23994 0.51452 0.26512 0.51444 0.27120 0.50896 0.26363 0.50595 0.25496 0.50594 0.21586 0.50877 0.23090 0.51676 0.25266 0.51215 0.21063 0.51635 0.25897 0.51610 0.25799 0.51606 0.25650 Mulliken charges: 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.045574 -0.270050 -0.257749 0.033047 0.043329 -0.319889 -0.571441 -0.652397 0.468856 -0.447474 -0.380855 -0.218486 -0.225575 -0.246122 0.218196 0.246597 0.220357 0.214363 0.227412 0.239087 0.278197 0.260332 0.230579 0.277225 0.224680 0.225914 0.227440 0.00000 -6.02920029e-01 6.40579429e-01 3.51958347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5325 1.6282 0.8946 2.4083 -73.6017 -96.4251 -90.2743 -5.1812 0.7198 -0.3187 13.1653 -9.6580 -3.5073 -5.1812 0.7198 -0.3187 46.5391 60.2031 31.8281 72.1287 43.6698 23.3933 7.7283 22.8668 15.4879 0.2540 -3908.8653 -1392.4980 -196.6689 -363.7598 -31.4035 -295.0813 -58.8543 -113.6022 -49.1337 -1001.7265 -779.0521 -271.5528 -22.3955 -47.5803 -85.3170 0 -1036.6209205 4.02E-9 1.273E-5 9.7881037,-7.1805173,-2.6075863,-3.8520944,0.5351274,-0.2369329 C01 [X(C11H13Cl1O2)] -0.60292 0.6405794 0.3519583 @ -0.000004798 0.000005649 0.000001828 0.000054724 -0.000005219 0.000005709 0.000002524 0.000015147 0.000009586 -0.000042278 -0.000050150 -0.000035815 -0.000032209 0.000024821 0.000008974 0.000017010 -0.000013959 -0.000003680 0.000001779 -0.000004751 0.000001919 0.000008686 0.000007437 0.000001621 -0.000017969 -0.000011950 -0.000002092 0.000008971 -0.000003375 0.000001149 0.000000695 0.000009457 0.000003008 -0.000002397 0.000004579 -0.000003914 0.000010391 0.000005601 0.000000900 -0.000006695 -0.000012093 0.000000874 0.000005117 0.000006226 0.000006668 0.000007532 -0.000000052 -0.000004583 -0.000004087 0.000008586 0.000007817 -0.000003410 0.000011406 -0.000001482 -0.000000249 0.000003595 0.000004999 -0.000000255 0.000006839 -0.000001787 0.000000822 0.000001750 0.000000955 -0.000001933 -0.000000358 0.000004378 -0.000000327 -0.000001014 -0.000001675 0.000003654 -0.000003194 0.000001111 -0.000001739 -0.000001826 -0.000001701 -0.000002370 -0.000001561 -0.000002692 -0.000001188 -0.000001590 -0.000002078 199.56949999999995 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239448 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22362.inp" -scrdir="/scratch/" chk=000239448-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 000239448 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000047 0.069154 0.019614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.174399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.7131900442 174 400 174 56 56 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282136 0.000000 5.144032 2.332408 0.000000 4.698115 1.468503 1.480892 0.000000 2.819905 1.478047 2.425459 2.331600 0.000000 4.259077 2.396478 1.478214 2.368813 1.570647 0.000000 5.688695 2.467512 2.454136 1.525386 3.683101 3.664513 0.000000 1.883572 2.444821 3.620005 3.636681 1.518504 2.570938 4.753476 0.000000 6.098411 3.179442 3.829653 2.559460 4.560977 4.903039 1.525154 5.598020 0.000000 7.484165 4.537162 4.801144 3.686807 5.850803 6.026556 2.552438 6.973561 1.417864 0.000000 5.414351 3.121982 4.557093 3.131204 4.536483 5.305761 2.564856 5.355078 1.420533 2.441942 0.000000 8.180838 5.534707 6.111071 4.878087 6.878683 7.245600 3.858074 7.944986 2.463225 1.414094 2.825909 0.000000 6.338388 4.444180 5.917440 4.468435 5.797666 6.654184 3.862063 6.566215 2.459175 2.817934 1.412338 2.443169 0.000000 7.683891 5.500882 6.587484 5.199393 6.860075 7.519833 4.373941 7.772940 2.848927 2.448992 2.453463 1.413302 1.414856 0.000000 5.034786 2.119132 2.124720 1.113100 2.708789 2.826281 2.209576 4.170256 2.769989 3.676595 3.285739 4.735779 4.434463 5.054571 0.000000 2.922092 2.124814 3.062984 2.794976 1.108506 2.218420 4.249173 2.174216 4.905486 6.114097 4.777632 7.026874 5.896349 6.936793 2.722887 0.000000 4.495953 3.050539 2.091722 3.173892 2.243984 1.105111 4.226175 2.629351 5.577792 6.722310 5.992459 7.987201 7.379825 8.277014 3.826142 3.068460 0.000000 4.809060 3.239784 2.132553 3.039722 2.222520 1.105675 4.422657 3.241769 5.587914 6.600188 6.025948 7.794730 7.311011 8.110303 3.134268 2.374470 1.807857 0.000000 6.640870 3.371985 2.549202 2.128103 4.372000 3.978298 1.104844 5.527163 2.168890 2.627247 3.468672 4.039419 4.627569 4.860787 2.611535 4.911247 4.493587 4.598141 0.000000 5.536407 2.574864 2.730833 2.128751 3.791199 3.789424 1.106463 4.554106 2.185006 3.249180 2.926794 4.475911 4.243905 4.879412 3.082674 4.576418 4.084613 4.723832 1.780811 0.000000 2.432924 2.608310 3.692024 3.771369 2.171492 2.895860 4.600836 1.100000 5.522297 6.908770 5.329819 7.919334 6.583393 7.783052 4.542042 3.086193 2.650910 3.785415 5.374822 4.152554 0.000000 2.417467 3.409604 4.126586 4.425307 2.176367 2.807795 5.644633 1.100873 6.582003 7.926773 6.406805 8.937588 7.618018 8.805824 4.871353 2.584051 2.671941 3.198620 6.312238 5.472409 1.816097 0.000000 8.156285 5.024035 4.767088 3.928741 6.229997 6.128883 2.749594 7.424719 2.178155 1.097325 3.437210 2.177268 3.915254 3.440936 3.929979 6.537512 6.777041 6.637552 2.359327 3.460522 7.334099 8.310163 0.000000 4.360419 2.434507 4.313207 2.941134 3.805016 4.792605 2.764748 4.426799 2.176772 3.433571 1.095358 3.921251 2.180449 3.446539 3.247214 4.096840 5.418708 5.574626 3.827676 2.901434 4.403797 5.500635 4.340793 0.000000 9.263102 6.557955 6.929592 5.786643 7.870911 8.135537 4.729761 8.986113 3.452554 2.178238 3.921933 1.096039 3.438802 2.179998 5.586272 7.996653 8.879584 8.630150 4.715092 5.361287 8.960269 9.960020 2.503298 5.017271 0.000000 6.183997 4.865433 6.626600 5.167131 6.132303 7.183512 4.737864 6.722568 3.448975 3.914013 2.174587 3.437372 1.096088 2.179482 5.129526 6.163081 7.892386 7.843621 5.596892 5.016975 6.771798 7.770445 5.011336 2.507195 4.346441 0.000000 8.471278 6.506309 7.666285 6.264010 7.841145 8.566075 5.469839 8.713352 3.944844 3.443448 3.446628 2.181228 2.183113 1.095918 6.062464 7.854765 9.339001 9.132176 5.935682 5.954000 8.744213 9.748024 4.347151 4.352433 2.514612 2.513927 0.000000 C11H13ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:14,12,13,10,11,7,8,6,9,5,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:27ClOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s1s5;s7;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9973702 0.2978794 0.2351409 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= 6555 NPrTT= 32717 LenC2= 5908 LenP2D= 19587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.01D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.44071204980 -1036.49550280870 -0.054790758904 -1036.60619013501 -0.110687326309 -1036.61324267751 -0.007052542499 -1036.62051398454 -0.007271307033 -1036.62072368215 -0.000209697610 -1036.62073525830 -0.000011576146 -1036.62073923724 -0.000003978941 -1036.62090827282 -0.000169035583 -1036.62090862051 -0.000000347691 -1036.62090858384 0.000000036674 -1036.62090868082 -0.000000096985 -1036.62090868549 -0.000000004664 -1036.62090868571 -0.000000000222 -1036.62090868574 -0.000000000031 -1036.62090868573 0.000000000015 -1036.62090869 16 1.032471311769e+03 -4.327173068443e+03 1.313367657944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.31D+02 7.36D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 5.19D+01 1.47D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 2.61D-01 5.93D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 8.54D-05 1.02D-03. 53 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.41D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 1.83D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 5.07D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.906 3.996 143.403 -8.047 -5.187 75.915 252.192 -0.052 274.505 -20.892 -13.986 122.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1220.200S Sun Feb 4 22:10:15 2018 -100.69123 -18.78593 -18.78042 -10.00464 -9.98159 -9.96908 -9.96706 -9.91411 -9.90681 -9.90327 -9.90224 -9.90214 -9.90129 -9.89585 -9.16989 -6.99590 -6.98195 -6.98164 -0.99948 -0.91153 -0.78380 -0.77397 -0.73231 -0.69596 -0.66898 -0.64700 -0.61578 -0.56334 -0.55941 -0.53986 -0.52134 -0.47158 -0.45929 -0.45416 -0.43945 -0.42337 -0.40993 -0.39792 -0.39120 -0.37658 -0.36863 -0.36742 -0.36443 -0.35545 -0.33845 -0.31414 -0.30687 -0.29900 -0.29507 -0.28802 -0.25864 -0.25578 -0.23513 -0.22517 -0.22143 -0.21592 -0.03642 -0.03462 -0.03331 0.02874 0.04758 0.08364 0.09175 0.09566 0.09927 0.10939 0.11466 0.12604 0.12937 0.13482 0.13692 0.14188 0.14532 0.16148 0.16522 0.17176 0.18219 0.18917 0.20181 0.20757 0.22263 0.23315 0.24494 0.25806 0.27171 0.27899 0.28302 0.28561 0.29111 0.30831 0.31222 0.31893 0.32644 0.34199 0.34819 0.35569 0.35843 0.37015 0.37624 0.38265 0.38806 0.39631 0.40706 0.40989 0.41615 0.41917 0.43212 0.44000 0.45623 0.48207 0.48641 0.50091 0.53729 0.55389 0.57765 0.61025 0.61834 0.63373 0.64711 0.66572 0.70165 0.70756 0.73145 0.76554 0.78008 0.80920 0.82955 0.84214 0.86871 0.90161 0.90924 0.91176 0.92488 0.94676 0.96637 0.97309 0.99366 0.99900 1.01806 1.03457 1.05819 1.06207 1.09746 1.12550 1.14442 1.15001 1.18590 1.19453 1.21533 1.27719 1.29180 1.35393 1.40243 1.50552 1.75584 1.77589 5.90042 5.90670 5.92260 8.66992 22.30847 22.43952 22.48787 22.53968 22.55289 22.56028 22.58781 22.63800 22.67410 22.68611 22.78071 41.52993 41.53786 217.54479 1-A. Mulliken charges: 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.045495 -0.270037 -0.257788 0.032676 0.043301 -0.319552 -0.571199 -0.652435 0.468797 -0.447484 -0.380668 -0.218448 -0.225580 -0.246130 0.218296 0.246611 0.220251 0.214290 0.227394 0.239041 0.278199 0.260302 0.230574 0.277080 0.224658 0.225898 0.227447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C C C C C C C C -0.045495 -0.270037 -0.257788 0.250972 0.289912 0.114989 -0.104763 -0.113934 0.468797 -0.216910 -0.103588 0.006210 0.000318 -0.018683 0.00000 -4.70609162e-01 -7.47464274e-01 -3.42491366e-01 1.61906221e+02 3.99614377e+00 1.43402736e+02 -8.04692457e+00 -5.18694835e+00 7.59151195e+01 -6.4050 -3.2990 -0.0015 -0.0006 0.0008 5.6128 22.2112 30.3156 37.0616 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 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|A|A|A|A|A|A|A|A|A 22.0020 30.1160 36.9507 75.7483 94.7165 121.2508 174.5836 238.2357 258.4126 291.4641 321.9918 405.4245 422.1390 437.9797 516.5763 575.7023 616.9214 642.4300 670.4235 685.6347 707.2329 753.3872 772.9672 804.3325 853.0685 858.8011 887.3988 902.0902 926.2046 961.2738 981.0259 990.4180 995.6505 999.2488 1007.2570 1020.8137 1028.6440 1085.8116 1106.3650 1121.3250 1150.5014 1171.7944 1192.1272 1198.7582 1210.5683 1217.4661 1261.5987 1265.9129 1292.1030 1310.1805 1323.1228 1338.0330 1356.5635 1381.8972 1388.8057 1429.6126 1439.5482 1450.5406 1481.6701 1485.7696 1592.3435 1615.6877 2947.3838 2991.2996 2999.7771 3005.7382 3054.9511 3061.6716 3070.1928 3115.3046 3125.2956 3138.3386 3142.7684 3150.8913 3163.4244 4.1626 3.5607 8.8080 5.1046 4.4562 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