Gaussian 09 GINC-KIMIK2032 CBGUSER 000239543 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 263.03259999999983 0 1 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19067.inp" -scrdir="/scratch/" chk=000239543.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 000239543 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 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 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 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 R29 1 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 15 15 15 16 17 17 17 14 16 11 16 7 8 18 19 9 10 11 20 21 12 22 13 23 15 14 24 14 25 26 27 28 17 29 1.7591 1.7547 1.4092 1.3782 1.2095 1.1958 1.5027 1.5335 1.1105 1.1127 1.4026 1.407 1.5155 1.1085 1.1107 1.3984 1.0903 1.3931 1.0904 1.5033 1.394 1.092 1.4027 1.0885 1.1012 1.096 1.0984 1.5269 1.1222 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 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 14 7 7 7 8 8 18 6 6 9 6 6 6 11 11 20 7 7 12 7 7 13 4 4 8 9 9 14 10 10 14 3 3 12 11 11 11 26 26 27 3 3 5 1 1 1 2 2 16 3 6 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 8 18 19 18 19 19 9 10 10 11 20 21 20 21 21 12 22 22 13 23 23 8 15 15 14 24 24 14 25 25 12 13 13 26 27 28 27 28 28 5 17 17 2 16 29 16 29 29 123.1176 110.9307 110.9539 111.1731 109.8523 109.5618 104.1619 120.2454 120.0483 119.7049 111.8104 110.2097 110.0167 110.4781 109.0856 105.0163 120.862 119.991 119.1469 120.6061 119.8731 119.5207 122.8477 121.9918 115.1602 117.7995 120.6909 121.5077 118.0034 121.828 120.1684 124.8549 112.0873 123.0236 110.956 112.805 111.2754 107.4713 106.6837 107.3542 126.1734 105.0663 128.7546 108.9543 108.4976 109.313 108.7275 109.9879 111.314 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 16 16 14 14 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 10 10 6 6 9 9 6 6 20 20 21 21 7 7 22 22 7 7 23 23 4 4 4 8 8 8 9 9 24 24 10 10 25 25 3 3 3 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 12 13 5 17 9 10 9 10 9 10 11 20 21 11 20 21 11 20 21 12 22 12 22 13 23 13 23 4 15 4 15 4 15 14 24 14 24 14 25 14 25 26 27 28 26 27 28 3 13 3 13 3 12 3 12 1 2 29 1 2 29 18.492 -163.5852 -2.8609 177.9524 -87.7712 91.784 34.6271 -145.8176 150.0491 -30.3956 -174.5451 62.1661 -53.1713 62.4187 -60.8701 -176.2076 -51.4317 -174.7205 69.942 179.6727 -0.4179 0.1159 -179.9747 -179.5377 0.4634 0.02 -179.9789 10.623 -169.5951 133.7598 -46.4583 -111.2873 68.4945 -0.0584 -179.56 -179.9686 0.5298 -0.2043 179.9597 179.7946 -0.0414 11.6932 132.3428 -106.9293 -168.0908 -47.4412 73.2868 177.5662 -0.138 -2.9364 179.3593 -177.6981 0.2689 2.1408 -179.8922 -66.4283 175.2075 53.8951 114.4135 -3.9507 -125.263 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-06 149 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7312 LenP2D= 23211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.00D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00302 0.00348 0.00571 0.00725 0.01157 0.01506 0.01948 0.02038 0.02063 0.02079 0.02106 0.02113 0.02114 0.02140 0.02228 0.02655 0.03977 0.04182 0.04954 0.05260 0.05459 0.06320 0.07137 0.07445 0.09154 0.09609 0.10168 0.12754 0.13128 0.14228 0.15865 0.16000 0.16004 0.16009 0.16014 0.16040 0.16273 0.18790 0.21822 0.21928 0.22042 0.22502 0.23256 0.23591 0.24157 0.24464 0.24980 0.25039 0.25051 0.25734 0.26072 0.26834 0.29131 0.30671 0.31203 0.31697 0.32048 0.32311 0.32538 0.32544 0.32757 0.33011 0.33725 0.33987 0.34259 0.34469 0.34775 0.34848 0.35066 0.39668 0.41640 0.42207 0.44957 0.45480 0.45784 0.46855 0.47308 0.66977 0.90648 1.05416 RFO step: Lambda=-7.53902893D-08. 1 2 3 0.00174669 0.00000455 0.00000000 0.00000434 0.00000017 0.00000017 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 R29 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 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 3.53221 3.49779 2.71558 2.63933 2.38036 2.34706 2.87199 2.92644 2.08866 2.08747 2.67838 2.68414 2.89593 2.09568 2.09913 2.67048 2.07241 2.66114 2.07179 2.88167 2.67013 2.06035 2.66674 2.06735 2.08083 2.08821 2.09363 2.89252 2.06865 2.18004 1.94992 1.93188 1.93758 1.89585 1.89200 1.85337 2.11358 2.10916 2.06005 1.98213 1.93781 1.92243 1.90253 1.87869 1.83345 2.13192 2.08253 2.06870 2.11362 2.08753 2.08200 2.12593 2.12485 2.03238 2.05903 2.11085 2.11330 2.08054 2.12157 2.08106 2.18811 1.97386 2.12119 1.92529 1.94771 1.90792 1.92182 1.89135 1.86802 2.22024 1.85464 2.20825 1.93800 1.89570 1.86106 1.92697 1.88240 1.95916 0.03864 -3.11137 -0.03390 3.09655 -1.56261 1.54806 0.55261 -2.61991 2.60631 -0.56621 -3.08977 1.04221 -0.98122 1.05743 -1.09377 -3.11720 -0.94926 -3.10046 1.15929 3.10630 -0.04437 -0.00521 3.12730 -3.10672 0.04469 0.00487 -3.12691 0.16622 -2.96876 2.33662 -0.79836 -1.96676 1.18144 0.00047 3.13751 -3.13211 0.00493 0.00014 -3.13681 3.13195 -0.00500 0.29767 2.43991 -1.78035 -2.85053 -0.70829 1.35463 3.13732 0.00481 0.00029 -3.13222 -3.13868 -0.00514 -0.00162 3.13192 -1.83584 2.31853 0.21760 1.29472 -0.83410 -2.93503 0.00004 -0.00004 0.00005 0.00004 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 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 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00029 0.00043 0.00005 -0.00020 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00012 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00011 0.00003 0.00000 -0.00004 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00009 0.00015 -0.00009 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00008 -0.00003 0.00006 -0.00003 -0.00005 0.00002 0.00004 -0.00008 0.00000 0.00008 -0.00002 0.00016 -0.00007 0.00004 -0.00014 0.00003 0.00008 0.00004 -0.00012 0.00005 -0.00005 0.00022 -0.00002 -0.00030 0.00012 0.00077 0.00076 -0.00063 -0.00081 -0.00022 -0.00028 -0.00021 -0.00027 -0.00018 -0.00024 0.00013 -0.00011 -0.00004 0.00011 -0.00012 -0.00006 0.00013 -0.00010 -0.00004 0.00007 -0.00009 0.00013 -0.00002 -0.00004 0.00013 -0.00010 0.00007 0.00077 0.00079 0.00094 0.00096 0.00093 0.00096 -0.00013 -0.00026 0.00002 -0.00011 0.00008 0.00011 -0.00009 -0.00006 0.00187 0.00202 0.00210 0.00185 0.00199 0.00207 0.00010 0.00011 0.00023 0.00024 -0.00008 -0.00009 -0.00011 -0.00012 -0.00032 -0.00033 -0.00001 -0.00049 -0.00050 -0.00019 -0.00019 -0.00004 0.00006 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00016 -0.00005 0.00014 0.00007 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00005 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00005 0.00017 -0.00014 0.00004 -0.00023 0.00010 -0.00002 0.00007 -0.00005 -0.00002 0.00009 0.00004 -0.00004 0.00001 -0.00006 0.00117 0.00068 -0.00011 0.00003 -0.00051 -0.00028 -0.00048 -0.00025 -0.00053 -0.00030 0.00017 0.00002 0.00004 0.00017 0.00002 0.00004 0.00021 0.00006 0.00008 -0.00004 0.00022 -0.00026 -0.00001 0.00009 -0.00019 0.00032 0.00004 0.00064 0.00069 0.00077 0.00081 0.00075 0.00079 0.00011 0.00028 -0.00014 0.00003 -0.00022 -0.00016 0.00006 0.00012 0.00271 0.00292 0.00305 0.00267 0.00287 0.00301 -0.00054 0.00000 -0.00071 -0.00018 0.00053 0.00006 0.00047 0.00000 -0.00036 -0.00036 -0.00029 -0.00021 -0.00021 -0.00015 -0.00048 0.00040 0.00011 -0.00019 -0.00002 0.00002 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00010 -0.00003 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00005 0.00003 0.00005 -0.00002 0.00014 0.00003 -0.00001 0.00005 0.00002 -0.00006 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00007 -0.00014 0.00022 -0.00018 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00005 -0.00002 0.00006 -0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00006 0.00003 0.00033 -0.00021 0.00008 -0.00037 0.00012 0.00006 0.00011 -0.00016 0.00002 0.00004 0.00026 -0.00007 -0.00029 0.00005 0.00194 0.00144 -0.00075 -0.00078 -0.00073 -0.00056 -0.00069 -0.00052 -0.00071 -0.00054 0.00030 -0.00008 0.00000 0.00028 -0.00010 -0.00002 0.00034 -0.00004 0.00004 0.00003 0.00013 -0.00013 -0.00003 0.00005 -0.00006 0.00022 0.00010 0.00141 0.00148 0.00171 0.00178 0.00168 0.00175 -0.00002 0.00002 -0.00013 -0.00008 -0.00014 -0.00005 -0.00003 0.00007 0.00458 0.00493 0.00515 0.00452 0.00487 0.00508 -0.00044 0.00011 -0.00048 0.00006 0.00046 -0.00003 0.00036 -0.00012 -0.00068 -0.00069 -0.00030 -0.00071 -0.00072 -0.00033 3.53174 3.49819 2.71570 2.63915 2.38034 2.34708 2.87199 2.92649 2.08867 2.08748 2.67840 2.68412 2.89583 2.09565 2.09918 2.67048 2.07240 2.66117 2.07179 2.88163 2.67013 2.06035 2.66672 2.06733 2.08088 2.08816 2.09366 2.89257 2.06863 2.18018 1.94995 1.93187 1.93763 1.89587 1.89194 1.85334 2.11357 2.10914 2.06009 1.98218 1.93788 1.92229 1.90274 1.87851 1.83341 2.13189 2.08251 2.06875 2.11361 2.08752 2.08202 2.12595 2.12479 2.03243 2.05901 2.11090 2.11327 2.08050 2.12157 2.08110 2.18807 1.97383 2.12124 1.92532 1.94804 1.90770 1.92190 1.89098 1.86814 2.22030 1.85474 2.20809 1.93803 1.89573 1.86132 1.92690 1.88210 1.95921 0.04058 -3.10993 -0.03465 3.09577 -1.56334 1.54750 0.55191 -2.62044 2.60560 -0.56675 -3.08947 1.04213 -0.98121 1.05771 -1.09387 -3.11722 -0.94892 -3.10050 1.15933 3.10633 -0.04424 -0.00534 3.12727 -3.10667 0.04463 0.00509 -3.12680 0.16763 -2.96728 2.33832 -0.79659 -1.96508 1.18319 0.00045 3.13753 -3.13223 0.00485 0.00000 -3.13685 3.13192 -0.00493 0.30225 2.44484 -1.77520 -2.84602 -0.70342 1.35971 3.13688 0.00492 -0.00020 -3.13216 -3.13822 -0.00517 -0.00125 3.13180 -1.83651 2.31784 0.21729 1.29401 -0.83482 -2.93536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.008785 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.602886e-07 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 R29 1 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 15 15 15 16 17 17 17 14 16 11 16 7 8 18 19 9 10 11 20 21 12 22 13 23 15 14 24 14 25 26 27 28 17 29 1.8692 1.851 1.437 1.3967 1.2596 1.242 1.5198 1.5486 1.1053 1.1046 1.4173 1.4204 1.5325 1.109 1.1108 1.4132 1.0967 1.4082 1.0963 1.5249 1.413 1.0903 1.4112 1.094 1.1011 1.105 1.1079 1.5307 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 7 7 7 8 8 18 6 6 9 6 6 6 11 11 20 7 7 12 7 7 13 4 4 8 9 9 14 10 10 14 3 3 12 11 11 11 26 26 27 3 3 5 1 1 1 2 2 16 3 6 6 6 6 6 6 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 8 18 19 18 19 19 9 10 10 11 20 21 20 21 21 12 22 22 13 23 23 8 15 15 14 24 24 14 25 25 12 13 13 26 27 28 27 28 28 5 17 17 2 16 29 16 29 29 124.9073 111.7221 110.6886 111.0151 108.6244 108.4038 106.19 121.0993 120.8458 118.0321 113.5675 111.0283 110.1471 109.0067 107.6408 105.0487 122.15 119.32 118.528 121.1014 119.6066 119.2896 121.8068 121.7452 116.4469 117.9738 120.9427 121.083 119.2064 121.5571 119.236 125.3695 113.0937 121.535 110.3108 111.5956 109.3155 110.1124 108.3664 107.0294 127.2102 106.263 126.5234 111.0394 108.6153 106.6307 110.4071 107.8533 112.2517 -DE/DX = 0.0001|-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 = -0.0001|-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 16 16 14 14 8 8 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 10 10 6 6 9 9 6 6 20 20 21 21 7 7 22 22 7 7 23 23 4 4 4 8 8 8 9 9 24 24 10 10 25 25 3 3 3 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 14 14 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 12 13 5 17 9 10 9 10 9 10 11 20 21 11 20 21 11 20 21 12 22 12 22 13 23 13 23 4 15 4 15 4 15 14 24 14 24 14 25 14 25 26 27 28 26 27 28 3 13 3 13 3 12 3 12 1 2 29 1 2 2.214 -178.2685 -1.9426 177.4193 -89.5309 88.6973 31.662 -150.1098 149.3306 -32.4413 -177.0309 59.7145 -56.2195 60.5863 -62.6683 -178.6022 -54.3888 -177.6434 66.4226 177.9781 -2.5422 -0.2984 179.1812 -178.0019 2.5604 0.2792 -179.1585 9.5236 -170.0975 133.8783 -45.7428 -112.6871 67.6918 0.027 179.7661 -179.4566 0.2825 0.0082 -179.7258 179.4476 -0.2863 17.055 139.7966 -102.0066 -163.3236 -40.582 77.6147 179.7551 0.2758 0.0164 -179.4629 -179.8329 -0.2946 -0.0927 179.4457 -105.1856 132.8419 12.4674 74.182 -47.7905 -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 0 0 263.03259999999983 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859819 0.000000 2.957675 3.864597 0.000000 10.879639 12.001599 8.397573 0.000000 3.601050 2.932216 2.296684 9.280025 0.000000 8.298060 9.274005 5.672732 2.780314 6.593767 0.000000 6.835410 7.795802 4.170885 4.257416 5.187556 1.502662 0.000000 8.728200 9.852008 6.390454 2.397516 7.128604 1.533451 2.501161 0.000000 6.462346 6.954783 3.722551 5.195994 4.166553 2.519652 1.402627 3.314444 0.000000 6.076765 7.454123 3.622012 5.006723 5.194728 2.520872 1.406959 3.351580 2.429548 0.000000 10.215424 11.360645 7.870085 1.209542 8.616140 2.524856 3.849059 1.515458 4.690328 4.647096 0.000000 5.219559 5.559467 2.484870 6.538058 2.818720 3.810377 2.436244 4.546051 1.398418 2.817255 5.992065 0.000000 4.731009 6.183370 2.332412 6.380750 4.207006 3.804999 2.432332 4.566842 2.811363 1.393133 5.951418 2.458139 0.000000 4.210477 5.108803 1.409201 7.006036 2.862495 4.270876 2.768228 5.022778 2.391079 2.396586 6.491781 1.394035 1.402748 0.000000 10.968438 12.148569 8.837028 2.376875 9.397706 3.887259 5.047206 2.548261 5.732881 5.816450 1.503292 6.966657 7.029905 7.503667 0.000000 2.670248 2.670311 1.378188 9.346272 1.195792 6.614169 5.129573 7.236158 4.367611 4.821811 8.739239 2.981850 3.624160 2.451014 9.604339 0.000000 1.759130 1.754659 2.307539 10.669476 2.459097 7.943210 6.441659 8.583078 5.815607 5.912136 10.084957 4.447659 4.578489 3.677243 10.956964 1.526877 0.000000 8.938720 9.615954 6.177015 2.840264 6.855227 1.110543 2.164454 2.177480 2.696030 3.380973 2.797966 4.065952 4.549206 4.783556 4.139173 7.004757 8.392436 0.000000 8.734170 9.882567 6.137115 2.567715 7.341929 1.112714 2.168861 2.175366 3.397235 2.680875 2.708461 4.568334 4.051650 4.788330 4.177510 7.216920 8.442875 1.753884 0.000000 8.597776 9.513127 6.322269 3.181310 6.705433 2.180515 2.776102 1.108488 3.116268 3.810168 2.168124 4.297785 4.824240 4.990887 2.728875 6.980307 8.394167 2.524986 3.097231 0.000000 8.243815 9.651847 6.158518 3.055092 7.078362 2.179724 2.703278 1.110724 3.656784 3.108576 2.152000 4.670651 4.242975 4.876493 2.871446 7.065442 8.314064 3.098931 2.581599 1.760813 0.000000 7.317556 7.521846 4.624431 5.090390 4.636596 2.727589 2.164498 3.376081 1.090319 3.418833 4.585769 2.151651 3.901680 3.380878 5.538736 5.064446 6.563561 2.511219 3.727189 2.948596 3.976911 0.000000 6.707534 8.331667 4.482501 4.736950 6.215810 2.725734 2.167166 3.437332 3.417381 1.090357 4.503091 3.907602 2.150965 3.389300 5.688346 5.752970 6.717904 3.698895 2.475036 4.149667 3.033679 4.319580 0.000000 5.261669 5.056241 2.779737 7.342119 2.192049 4.688048 3.427779 5.347807 2.169512 3.909194 6.763083 1.091970 3.447933 2.174126 7.648971 2.749977 4.257240 4.777136 5.520404 4.926794 5.548233 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217.49649 217.61981 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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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|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97420 1.01154 1.09131 0.90808 1.80343 1.79970 1.78516 0.22711 0.22719 0.22864 0.93387 0.88948 0.70125 0.95516 0.84965 0.53345 0.74384 1.22401 0.97425 1.01126 1.09184 0.90523 1.79276 1.79923 1.79633 0.22790 0.22728 0.22753 0.79928 0.88286 0.84523 0.71827 0.84702 0.76782 1.13227 0.85937 0.94527 0.88098 1.02238 1.20832 1.23478 0.17427 0.40905 0.39191 1.13246 0.85921 0.97601 0.84285 1.29089 1.15866 0.95294 0.36986 0.25381 0.33809 1.13247 0.85917 0.97949 0.83088 1.30315 1.04473 1.06049 0.39142 0.30069 0.24365 1.17422 0.81418 0.71924 0.69738 0.87199 0.88548 0.93420 0.07745 0.13325 0.26727 1.17438 0.81393 0.75668 0.38987 0.91675 0.78060 0.89829 -0.16371 0.12808 -0.20611 1.17426 0.81413 0.72941 0.62942 0.87661 0.89445 0.91590 0.09708 0.13211 0.24103 1.17435 0.81398 0.75044 0.56044 0.92398 0.78860 0.91687 0.08609 0.23329 0.16152 1.17436 0.81402 0.75193 0.54157 0.92610 0.79039 0.91295 0.09406 0.23373 0.15508 1.17461 0.81393 0.79690 0.30799 0.92705 0.89003 0.65767 0.05488 0.00051 0.14042 1.17431 0.81404 0.75003 0.53708 0.93819 0.79819 0.91034 0.04075 0.22322 0.14253 1.17433 0.81404 0.75128 0.55045 0.93502 0.79342 0.90943 0.08680 0.22303 0.16590 1.17441 0.81400 0.77398 0.30038 0.72501 0.87202 0.95800 -0.07200 0.16508 -0.07415 1.17417 0.81425 0.72861 0.70592 0.92980 0.90052 0.92419 0.22426 0.17224 0.22026 1.17450 0.81403 0.80314 0.16095 0.87957 0.78464 0.82719 -0.02079 0.11614 0.10362 1.17435 0.81389 0.71319 0.97004 0.85955 0.96007 0.79249 0.13761 0.30457 0.08448 0.51015 0.26064 0.50710 0.25175 0.50822 0.24799 0.50582 0.24048 0.51798 0.23672 0.51811 0.23325 0.50706 0.20011 0.51336 0.22179 0.50621 0.23727 0.50924 0.25203 0.50582 0.25069 0.49273 0.16480 1.3402 0.5257 -0.9319 1.7149 -130.1122 -112.3358 -110.1562 22.6477 1.5681 -0.1932 -12.5775 5.1989 7.3785 22.6477 1.5681 -0.1932 165.5119 -27.3645 -6.6434 77.5058 32.5801 -11.1256 93.9344 -14.1280 -6.5805 6.1256 -12140.0329 -553.6152 -700.4693 714.0566 91.3484 71.2552 -23.0160 132.1479 -20.7148 -1888.2375 -1995.7445 -206.1815 -38.6544 41.2204 26.1331 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 0 0 263.03259999999983 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066589 0.000000 3.538696 3.815875 0.000000 11.625147 12.188967 8.575353 0.000000 3.374456 3.190258 2.364606 9.554126 0.000000 8.947942 9.348780 5.780161 2.844452 6.787846 0.000000 7.477581 7.849270 4.261585 4.345523 5.365019 1.519793 0.000000 9.306734 10.152261 6.486290 2.443341 7.441048 1.548604 2.539700 0.000000 6.807353 7.057220 3.782867 5.284909 4.294898 2.558099 1.417340 3.390393 0.000000 6.955523 7.413835 3.687003 5.139588 5.363003 2.557522 1.420387 3.381754 2.432816 0.000000 10.833164 11.655234 7.997438 1.259635 8.923966 2.577663 3.917468 1.532462 4.775658 4.730852 0.000000 5.475260 5.669213 2.532231 6.649155 2.920404 3.868498 2.477401 4.627417 1.413155 2.837452 6.086543 0.000000 5.659844 6.112242 2.376402 6.523625 4.352634 3.856017 2.463130 4.610459 2.814279 1.408216 6.041764 2.464479 0.000000 4.787274 5.105246 1.437025 7.156259 2.976359 4.349907 2.830559 5.104991 2.422130 2.431845 6.603533 1.412971 1.411176 0.000000 11.487963 12.606310 8.957042 2.435838 9.777652 3.963649 5.135986 2.599104 5.848078 5.902559 1.524914 7.080833 7.118314 7.620015 0.000000 2.768260 2.782932 1.396675 9.566598 1.242010 6.758382 5.256532 7.431648 4.459236 4.927540 8.948609 3.054495 3.708385 2.512532 9.843783 0.000000 1.869167 1.850951 2.343287 10.886829 2.479590 8.088871 6.571016 8.735384 5.913928 6.019018 10.260936 4.531686 4.667828 3.744051 11.133201 1.530656 0.000000 9.461010 9.643936 6.288908 2.856653 6.984352 1.105271 2.172163 2.170958 2.718069 3.421199 2.818996 4.112392 4.602942 4.860394 4.190381 7.123037 8.533205 0.000000 9.543902 9.838115 6.250360 2.656021 7.504396 1.104643 2.175801 2.167616 3.420679 2.723925 2.767228 4.618705 4.110697 4.866762 4.250849 7.346703 8.589513 1.767118 0.000000 8.953533 9.923443 6.385086 3.215938 7.036112 2.204658 2.808204 1.108986 3.202427 3.811647 2.164545 4.373307 4.833303 5.048089 2.754014 7.166989 8.518373 2.541798 3.099445 0.000000 8.974494 10.050310 6.284365 3.091388 7.492115 2.194781 2.768045 1.110812 3.770665 3.150369 2.148043 4.797004 4.309193 4.993644 2.894994 7.326367 8.510452 3.096115 2.551450 1.761659 0.000000 7.494748 7.670248 4.684130 5.157962 4.741740 2.761478 2.175738 3.472259 1.096672 3.428986 4.675138 2.163329 3.910892 3.413001 5.675059 5.149001 6.658755 2.514696 3.741788 3.084913 4.111146 0.000000 7.730847 8.245658 4.543217 4.893154 6.392243 2.764177 2.181319 3.460828 3.430103 1.096346 4.597116 3.933733 2.166949 3.423540 5.778447 5.858794 6.821777 3.748069 2.526963 4.142863 3.043780 4.340422 0.000000 5.217525 5.258016 2.817756 7.438403 2.245214 4.741346 3.464190 5.435266 2.184075 3.927729 6.853856 1.090290 3.453995 2.185389 7.767047 2.805946 4.335672 4.814833 5.563258 5.019431 5.687155 2.497683 5.023990 0.000000 5.522500 6.038987 2.535875 7.265935 4.816603 4.744879 3.461792 5.431743 3.908029 2.189157 6.808247 3.444918 1.093992 2.167086 7.851018 3.930608 4.549686 5.563053 4.833412 5.733741 4.972487 5.004564 2.517233 4.344236 0.000000 12.538377 13.626831 9.946610 2.589023 10.832257 4.743656 6.027739 3.517083 6.822894 6.740559 2.168765 8.090050 8.011967 8.597272 1.101129 10.875486 12.154872 4.916132 4.836987 3.814564 3.768959 6.642153 6.494267 8.800492 8.698927 0.000000 11.034865 12.389228 8.709707 3.258083 9.624482 4.273349 5.215538 2.762360 5.947602 5.795414 2.187890 7.047258 6.909645 7.452440 1.105035 9.614084 10.822118 4.721662 4.589314 2.836971 2.650794 5.915450 5.642890 7.756509 7.557404 1.808425 0.000000 11.539078 12.652388 9.136028 3.038107 9.690702 4.311871 5.411123 2.997543 5.871426 6.354919 2.161121 7.096144 7.498490 7.807509 1.107900 9.891800 11.237338 4.330843 4.806269 2.761746 3.498842 5.515341 6.403720 7.648455 8.320054 1.791289 1.779221 0.000000 2.421434 2.422137 2.372721 10.862701 3.347837 8.094136 6.584117 8.774176 6.147853 5.817207 10.283194 4.849004 4.414384 3.794501 11.200679 2.193228 1.094684 8.633780 8.468582 8.684681 8.456896 7.011398 6.485505 4.882051 4.053824 12.182563 10.860528 11.410923 0.000000 1.1871798 0.1018111 0.0996555 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= 191 191 191 191 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7216 LenP2D= 22817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1608.84442675133 -1608.12466268220 0.719764069132 -1608.84893355381 -0.724270871609 -1609.13501129078 -0.286077736976 -1609.14825944474 -0.013248153953 -1609.18787152967 -0.039612084932 -1609.18962858863 -0.001757058964 -1609.18976948222 -0.000140893590 -1609.18980444085 -0.000034958626 -1609.18981209157 -0.000007650719 -1609.18981731903 -0.000005227468 -1609.18991928770 -0.000101968665 -1609.18991906183 0.000000225872 -1609.18991956120 -0.000000499375 -1609.18991966360 -0.000000102396 -1609.18991971585 -0.000000052255 -1609.18991971973 -0.000000003878 -1609.18991972009 -0.000000000362 -1609.18991972009 -0.000000000001 -1609.18991972012 -0.000000000024 -1609.18991972 20 1.604487731600e+03 -6.442998052016e+03 1.905512506622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27278883e-01 2.06823483e-01 -3.66632698e-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 28 29 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000099970 0.014244587 -0.050596115 -0.035622506 0.011877486 0.030499668 -0.004395320 -0.006940506 -0.005213164 0.035830915 -0.066379950 0.006976871 0.008969044 0.043213994 0.057151062 0.005555102 -0.011536577 0.001629434 0.009993615 -0.004693623 0.002493789 -0.007223127 -0.000591795 0.001613075 0.001354457 0.001379732 0.002194886 0.003159504 -0.001387099 -0.005510894 -0.029782370 0.059368291 -0.007180558 -0.003316682 0.005633861 0.013762525 -0.000087873 -0.000108804 -0.001039596 -0.002782511 -0.003916834 -0.010306502 0.015689806 0.009495845 -0.004036905 -0.010044759 -0.041237023 -0.047358949 0.011999724 -0.032012481 0.016441836 -0.000779967 0.003214121 -0.001747209 -0.001606530 0.004989678 0.000392504 0.001768556 0.000985758 -0.000607827 0.001523965 0.000003095 -0.000048945 0.002237702 0.000414901 0.003171373 0.002739237 -0.001783845 -0.002346052 0.001319177 -0.000981111 -0.001584996 -0.002954714 -0.000821283 -0.001713850 0.001133308 -0.002539841 0.000160088 -0.005690003 0.003018145 -0.003146310 -0.003018899 0.002651906 0.005006462 0.004131118 0.014439372 0.000944299 0.066379950 0.017823336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1609.21348443098 -1609.21351398209 -0.000029551104 -1609.21351261852 0.000001363566 -1609.21351422741 -0.000001608890 -1609.21351423424 -0.000000006835 -1609.21351425180 -0.000000017555 -1609.21351425290 -0.000000001096 -1609.21351425297 -0.000000000070 -1609.21351425299 -0.000000000028 -1609.21351425 9 1.603346263959e+03 -6.367411973905e+03 1.868377111775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.33567 1.59590 0.26081 -0.32568 -0.43822 -0.22896 0.16527 -0.00279 0.07618 -0.15586 -0.25439 -0.04242 -0.03647 -0.17477 -0.01777 0.01066 -0.08758 -0.01922 -0.05897 -0.08771 0.00389 0.07986 -0.15082 0.01321 -0.00857 0.00025 0.00072 -0.00984 -0.00448 -0.00320 -0.00978 0.02916 -0.00142 -0.01652 -0.00320 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74387 1.22398 0.97461 1.01163 1.09358 0.91818 1.80099 1.78551 1.80010 0.22759 0.22892 0.22768 0.89933 0.70139 0.88804 0.93085 0.59825 0.89778 0.74386 1.22398 0.97457 1.01163 1.09380 0.91640 1.79212 1.79979 1.79479 0.22834 0.22759 0.22796 0.78594 0.88539 0.82215 0.75335 0.88302 0.77421 1.13234 0.85933 0.94895 0.88767 1.00740 1.21494 1.21476 0.19366 0.43193 0.39055 1.13256 0.85915 0.97843 0.86916 1.28252 1.12041 0.95959 0.38575 0.27915 0.34456 1.13256 0.85910 0.98270 0.85205 1.30537 1.02151 1.04303 0.41501 0.33160 0.23104 1.17423 0.81419 0.72050 0.69672 0.86162 0.89060 0.93203 0.07555 0.14796 0.24777 1.17442 0.81396 0.75634 0.41037 0.90848 0.78510 0.87973 -0.15585 0.10080 -0.17372 1.17429 0.81414 0.72885 0.63862 0.86458 0.89601 0.91206 0.09108 0.15016 0.22292 1.17439 0.81400 0.75046 0.57543 0.91450 0.79370 0.90286 0.07720 0.22639 0.17113 1.17439 0.81405 0.75167 0.55529 0.91617 0.80100 0.89544 0.09385 0.22908 0.15382 1.17472 0.81394 0.79740 0.34601 0.91130 0.85701 0.65459 0.05415 0.00837 0.14573 1.17435 0.81406 0.75151 0.54818 0.92996 0.80136 0.89565 0.04182 0.22131 0.13884 1.17436 0.81406 0.75066 0.56015 0.92522 0.80179 0.89729 0.08582 0.21605 0.17102 1.17446 0.81402 0.77286 0.33190 0.71046 0.87329 0.94274 -0.06866 0.13997 -0.04717 1.17421 0.81429 0.72768 0.71440 0.92878 0.88922 0.91752 0.21948 0.16980 0.21035 1.17460 0.81408 0.80535 0.18430 0.85083 0.76604 0.83012 -0.02417 0.14059 0.06298 1.17458 0.81388 0.72115 0.97782 0.81078 0.80933 0.89014 0.12822 0.17107 0.21109 0.51120 0.25830 0.50965 0.24938 0.50771 0.24900 0.50583 0.24465 0.51490 0.24442 0.51516 0.24055 0.50639 0.19348 0.51130 0.23149 0.50510 0.23606 0.50615 0.26076 0.50165 0.25642 0.50353 0.14157 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 28 29 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H 0.047727 0.061117 -0.281542 -0.211276 -0.173997 -0.561150 0.500375 -0.492717 -0.400064 -0.384755 0.236777 -0.317052 -0.396415 0.356110 -0.765729 0.395282 -0.708053 0.230499 0.240969 0.243292 0.249529 0.240681 0.244292 0.300138 0.257205 0.258840 0.233089 0.241926 0.354901 0.00000 8.57681850e-01 3.76654870e-01 -9.89077067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1800 0.9574 -2.5140 3.4625 -136.7603 -112.4787 -110.7981 20.9839 3.9703 2.1988 -16.7479 7.5337 9.2143 20.9839 3.9703 2.1988 220.4801 -12.7762 -41.6872 92.1470 50.6545 -67.4469 99.8994 -11.9342 -18.8321 3.9673 -13283.5600 -706.1126 -596.0448 636.5081 198.4293 -25.8150 47.3094 257.6515 53.9949 -2076.9471 -2102.7673 -209.2561 3.0747 84.8117 16.0901 0 -1609.2135143 7.466E-9 2.151E-5 -12.4516871,5.6011117,6.8505753,15.6009893,2.9518094,1.6347204 C01 [X(C12H12Cl2O3)] 0.8576818 0.3766549 -0.9890771 @ -0.000000411 0.000029765 -0.000019399 0.000027465 0.000006705 -0.000021809 -0.000017282 -0.000061951 0.000014373 -0.000001832 0.000008647 0.000012236 -0.000035481 0.000031573 0.000039923 -0.000006590 -0.000004511 0.000001005 0.000007082 -0.000001904 -0.000004569 0.000012921 0.000018800 0.000004331 -0.000001729 -0.000002406 0.000015357 0.000002176 -0.000007113 0.000003004 0.000004730 -0.000014108 0.000015639 0.000016393 -0.000010687 0.000035750 -0.000004164 0.000008222 -0.000000505 0.000017781 0.000035686 -0.000039277 -0.000040431 0.000005196 -0.000042940 0.000050881 -0.000004158 -0.000040457 -0.000095375 -0.000045180 0.000037162 -0.000000496 0.000004701 0.000001442 0.000000201 0.000001060 0.000000207 -0.000001409 -0.000002784 -0.000013510 0.000002791 -0.000009933 -0.000013373 0.000003464 0.000006372 -0.000000620 0.000004905 -0.000003979 0.000001125 0.000006220 0.000003272 -0.000008792 -0.000001348 -0.000004063 -0.000000650 0.000014205 0.000006699 -0.000010452 -0.000004937 0.000008660 0.000005717 0.000026313 -0.000009560 0.000017642 0.000013958 0.000006981 0.000011438 263.03259999999983 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239543 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03259999999983 0 1 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22606.inp" -scrdir="/scratch/" chk=000239543-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 000239543 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 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 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 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| 0.000123 0.000041 0.139150 0.031507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.4750678808 210 480 210 71 71 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 29 29 29 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 0 0 263.03259999999983 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066589 0.000000 3.538697 3.815875 0.000000 11.625148 12.188967 8.575354 0.000000 3.374457 3.190257 2.364606 9.554126 0.000000 8.947942 9.348780 5.780161 2.844452 6.787847 0.000000 7.477581 7.849270 4.261585 4.345524 5.365019 1.519793 0.000000 9.306735 10.152261 6.486290 2.443341 7.441048 1.548604 2.539699 0.000000 6.807353 7.057220 3.782867 5.284908 4.294899 2.558098 1.417339 3.390393 0.000000 6.955523 7.413834 3.687003 5.139589 5.363003 2.557522 1.420387 3.381755 2.432816 0.000000 10.833165 11.655235 7.997439 1.259635 8.923967 2.577663 3.917468 1.532462 4.775658 4.730852 0.000000 5.475261 5.669213 2.532231 6.649155 2.920404 3.868499 2.477401 4.627417 1.413155 2.837453 6.086543 0.000000 5.659845 6.112242 2.376402 6.523625 4.352634 3.856017 2.463130 4.610459 2.814279 1.408216 6.041765 2.464479 0.000000 4.787275 5.105246 1.437025 7.156259 2.976359 4.349906 2.830559 5.104991 2.422130 2.431844 6.603533 1.412971 1.411176 0.000000 11.487963 12.606310 8.957042 2.435838 9.777652 3.963649 5.135986 2.599104 5.848077 5.902560 1.524914 7.080833 7.118315 7.620016 0.000000 2.768260 2.782932 1.396675 9.566599 1.242010 6.758382 5.256532 7.431648 4.459236 4.927540 8.948610 3.054496 3.708385 2.512532 9.843783 0.000000 1.869168 1.850951 2.343287 10.886830 2.479590 8.088871 6.571017 8.735384 5.913929 6.019018 10.260937 4.531686 4.667828 3.744051 11.133201 1.530656 0.000000 9.461010 9.643936 6.288908 2.856653 6.984352 1.105271 2.172163 2.170957 2.718068 3.421199 2.818996 4.112393 4.602942 4.860394 4.190381 7.123038 8.533205 0.000000 9.543902 9.838115 6.250360 2.656021 7.504396 1.104642 2.175801 2.167615 3.420679 2.723925 2.767228 4.618705 4.110697 4.866762 4.250849 7.346703 8.589513 1.767118 0.000000 8.953533 9.923443 6.385086 3.215939 7.036113 2.204658 2.808204 1.108986 3.202427 3.811648 2.164545 4.373307 4.833304 5.048090 2.754013 7.166990 8.518373 2.541798 3.099445 0.000000 8.974495 10.050310 6.284365 3.091388 7.492115 2.194782 2.768044 1.110813 3.770664 3.150369 2.148044 4.797004 4.309193 4.993644 2.894995 7.326367 8.510453 3.096115 2.551450 1.761659 0.000000 7.494749 7.670248 4.684130 5.157963 4.741740 2.761478 2.175739 3.472259 1.096672 3.428986 4.675138 2.163330 3.910893 3.413001 5.675060 5.149001 6.658755 2.514696 3.741788 3.084914 4.111146 0.000000 7.730847 8.245658 4.543217 4.893154 6.392244 2.764177 2.181319 3.460827 3.430103 1.096346 4.597116 3.933733 2.166950 3.423540 5.778446 5.858795 6.821778 3.748069 2.526963 4.142863 3.043780 4.340422 0.000000 5.217526 5.258016 2.817756 7.438403 2.245215 4.741346 3.464190 5.435266 2.184075 3.927729 6.853856 1.090290 3.453995 2.185389 7.767047 2.805946 4.335672 4.814832 5.563257 5.019432 5.687155 2.497683 5.023990 0.000000 5.522501 6.038987 2.535876 7.265935 4.816603 4.744879 3.461792 5.431743 3.908028 2.189157 6.808248 3.444918 1.093992 2.167086 7.851019 3.930608 4.549687 5.563053 4.833412 5.733741 4.972488 5.004564 2.517234 4.344236 0.000000 12.538378 13.626831 9.946611 2.589023 10.832258 4.743657 6.027739 3.517083 6.822893 6.740560 2.168764 8.090050 8.011968 8.597273 1.101130 10.875487 12.154873 4.916132 4.836987 3.814564 3.768959 6.642153 6.494267 8.800492 8.698928 0.000000 11.034865 12.389228 8.709708 3.258083 9.624483 4.273350 5.215538 2.762361 5.947602 5.795415 2.187890 7.047258 6.909645 7.452440 1.105035 9.614085 10.822119 4.721662 4.589315 2.836971 2.650794 5.915450 5.642890 7.756509 7.557405 1.808426 0.000000 11.539079 12.652387 9.136028 3.038107 9.690702 4.311871 5.411123 2.997543 5.871425 6.354919 2.161121 7.096144 7.498490 7.807509 1.107900 9.891800 11.237338 4.330843 4.806269 2.761745 3.498842 5.515340 6.403719 7.648454 8.320054 1.791289 1.779221 0.000000 2.421434 2.422137 2.372721 10.862702 3.347837 8.094137 6.584117 8.774176 6.147854 5.817207 10.283195 4.849004 4.414384 3.794501 11.200680 2.193228 1.094684 8.633780 8.468582 8.684681 8.456896 7.011398 6.485506 4.882051 4.053825 12.182564 10.860529 11.410923 0.000000 C12H12Cl2O3 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 0 0 263.03259999999983 AuxInfo=1/0/N:15,8,6,9,10,12,13,11,7,14,17,16,1,2,4,5,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.1,16.1/rA:29ClClOO1O1CC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s4s8;s9;s10;s3s12s13;s11;s3s5;s1s2s16;s6;s6;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1871798 0.1018111 0.0996555 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= 9045 NPrTT= 44942 LenC2= 7216 LenP2D= 22817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 191 191 191 192 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1608.86399558006 -1608.02254645692 0.841449123138 -1608.78822462503 -0.765678168113 -1609.13629202564 -0.348067400610 -1609.13404706523 0.002244960408 -1609.19609426942 -0.062047204187 -1609.21232621818 -0.016231948757 -1609.21337538487 -0.001049166694 -1609.21343423144 -0.000058846564 -1609.21345689933 -0.000022667891 -1609.21350942414 -0.000052524817 -1609.21350965457 -0.000000230423 -1609.21350959337 0.000000061200 -1609.21350977385 -0.000000180488 -1609.21350979214 -0.000000018285 -1609.21350979300 -0.000000000864 -1609.21350979312 -0.000000000114 -1609.21350979318 -0.000000000063 -1609.21350979314 0.000000000038 -1609.21350979 19 1.603346210747e+03 -6.367411748977e+03 1.868376960556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138776. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 4.19D+02 1.08D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 1.18D+02 2.86D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 4.45D-01 1.73D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 5.81D-04 2.87D-03. 68 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 1.38D-07 3.16D-05. 10 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 9.61D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 1.72D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.858 4.760 120.101 -7.440 1.481 128.791 366.918 24.713 216.604 -27.405 5.476 279.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.800S Sun Feb 4 18:03:31 2018 -100.72407 -100.72380 -18.85050 -18.79680 -18.76601 -10.07121 -10.04043 -10.00215 -9.99177 -9.93265 -9.92915 -9.92598 -9.92553 -9.92403 -9.92244 -9.91326 -9.91014 -9.20265 -9.20228 -7.02924 -7.02885 -7.01472 -7.01434 -7.01378 -7.01354 -1.04867 -0.97799 -0.96153 -0.83715 -0.80281 -0.76420 -0.74482 -0.71244 -0.69886 -0.68416 -0.65521 -0.60793 -0.58129 -0.56192 -0.52831 -0.49864 -0.48352 -0.45984 -0.45138 -0.45020 -0.43627 -0.42226 -0.41976 -0.41646 -0.40489 -0.40047 -0.39648 -0.39462 -0.38135 -0.36310 -0.35653 -0.34866 -0.34083 -0.33189 -0.32205 -0.31718 -0.30884 -0.30816 -0.29984 -0.28697 -0.28197 -0.27796 -0.25805 -0.24747 -0.23080 -0.20866 -0.11013 -0.07410 -0.07373 -0.05769 -0.04617 0.00365 0.04594 0.07006 0.07630 0.08396 0.08757 0.09591 0.10848 0.12189 0.12497 0.13240 0.13689 0.13887 0.14604 0.14689 0.15977 0.16367 0.16667 0.17761 0.18574 0.20698 0.21477 0.22537 0.23606 0.24005 0.24605 0.24970 0.26257 0.27319 0.27956 0.28578 0.29558 0.30066 0.30470 0.31415 0.31889 0.32730 0.33358 0.33571 0.34314 0.34788 0.35831 0.37364 0.37464 0.38886 0.39575 0.39797 0.41735 0.42683 0.42875 0.44398 0.44878 0.46715 0.47066 0.48125 0.49740 0.50709 0.53335 0.55275 0.57214 0.57670 0.58916 0.59532 0.60886 0.62871 0.63294 0.65845 0.66745 0.67528 0.69223 0.69527 0.70143 0.71182 0.73448 0.74333 0.77166 0.77514 0.79820 0.80374 0.84399 0.85698 0.87849 0.88671 0.90609 0.91341 0.91915 0.94616 0.95995 0.98159 0.99166 1.00734 1.03094 1.04141 1.06312 1.07189 1.08463 1.09487 1.15990 1.16522 1.18275 1.23370 1.25506 1.27556 1.35546 1.39926 1.46136 1.61511 1.64295 1.68517 5.85305 5.86745 5.87604 5.88018 5.88854 5.89836 8.59538 8.66585 22.29052 22.33202 22.40677 22.50618 22.52188 22.55692 22.58555 22.60382 22.63213 22.66453 22.69406 22.76361 41.48021 41.49611 41.51146 217.46953 217.53894 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 28 29 Cl Cl O O O C C C C C C C C C C C C H H H H H H H H H H H H 0.047699 0.061056 -0.281500 -0.211289 -0.174003 -0.561159 0.500555 -0.492740 -0.400214 -0.384715 0.236811 -0.316969 -0.396471 0.355963 -0.765719 0.395227 -0.707884 0.230507 0.240954 0.243282 0.249526 0.240708 0.244290 0.300153 0.257208 0.258838 0.233072 0.241916 0.354898 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 15 16 17 Cl Cl O O O C C C C C C C C C C C C 0.047699 0.061056 -0.281500 -0.211289 -0.174003 -0.089699 0.500555 0.000068 -0.159506 -0.140424 0.236811 -0.016816 -0.139263 0.355963 -0.031893 0.395227 -0.352986 0.00000 -8.95778410e-01 7.98860795e-01 6.44185468e-01 2.50858205e+02 4.75974955e+00 1.20100960e+02 -7.43953559e+00 1.48095358e+00 1.28790838e+02 -6.4895 -4.0942 -0.0021 -0.0005 0.0012 5.1805 8.7750 15.9105 26.5219 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 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|A|A|A|A|A|A 2.5781 14.7105 26.4837 29.1379 37.3650 81.1421 84.2355 92.8059 98.4062 144.8819 157.7462 205.1601 224.0628 247.2067 293.3232 305.6213 343.3660 367.1907 411.0696 421.5633 464.8011 494.8222 540.5270 573.1948 598.6697 624.8162 683.0589 700.1103 725.5648 734.4150 741.8255 760.8662 804.7678 825.6461 842.7060 873.3987 909.1355 918.0409 947.6701 963.6056 981.5265 1009.5075 1033.9475 1052.0735 1076.8983 1117.3220 1147.5035 1152.8483 1169.8888 1195.4013 1197.9177 1220.2265 1250.5494 1266.2123 1282.5044 1309.3819 1345.8743 1369.3760 1382.0922 1412.7313 1430.0505 1443.1444 1455.8865 1473.0485 1490.1152 1587.4634 1614.9877 1635.2397 1658.8518 2966.4844 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