Gaussian 09 GINC-KIMIK2069 CBGUSER 000283989 EM64L-G09RevD.01 26-Mar-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 234.44339999999988 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31481.inp" -scrdir="/scratch/" chk=000283989.chk nprocshared=4 mem=3GB #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 000283989 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 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 8 9 7 10 11 8 14 15 12 16 13 17 18 19 20 21 22 23 24 25 26 1.7438 1.7579 1.7579 1.4661 1.417 1.4613 1.4207 1.539 1.5261 1.5279 1.5315 1.1113 1.1036 1.5189 1.1129 1.5473 1.1077 1.0932 1.0982 1.1001 1.0957 1.0941 1.0991 1.099 1.0942 1.1002 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 6 8 4 4 4 7 7 10 6 6 6 8 8 14 5 5 5 7 7 12 4 4 4 5 5 13 6 6 6 18 18 19 6 6 6 21 21 22 8 8 8 24 24 25 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 7 10 11 10 11 11 8 14 15 14 15 15 7 12 16 12 16 16 5 13 17 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 9 3 9 9 117.1461 115.0647 108.4342 101.2889 108.7279 112.2751 113.0014 112.3372 111.3609 108.8082 110.7366 108.9854 110.8004 105.9698 109.0209 102.8941 106.9769 113.6356 111.6675 112.0222 112.4865 103.6661 111.3478 103.6689 111.2334 114.033 111.9869 111.1667 110.7662 108.3164 108.419 105.9517 111.4163 112.9871 110.4591 107.3321 107.2113 107.1588 110.9154 111.9179 111.1374 108.3911 105.9976 108.2493 109.286 109.2902 110.7929 108.6461 109.3896 109.4017 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 9 9 9 6 6 6 9 9 9 8 8 8 4 4 4 10 10 10 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 7 7 7 10 10 10 6 6 6 14 14 14 15 15 15 5 5 5 7 7 7 16 16 16 4 4 4 5 5 5 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 9 9 9 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 10 11 5 13 17 7 12 16 4 13 17 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 12 16 5 12 16 5 12 16 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 1 2 3 -50.8724 -169.1651 72.3519 51.5873 162.9244 -74.0484 54.5018 175.4297 -66.4009 -52.8437 -164.1791 72.8541 51.1985 -68.9496 174.9638 162.2692 42.1211 -73.9655 -69.4099 170.442 54.3554 173.0202 -65.6629 51.8539 57.5382 178.8551 -63.628 -71.1315 50.1855 167.7023 163.3359 -75.7339 44.2861 -76.2231 44.7071 164.7271 52.0655 172.9957 -66.9843 -53.622 -167.7338 64.3662 66.4214 -47.6903 -175.5903 -177.3511 68.5371 -59.3629 61.6511 -177.1612 -55.9992 179.3705 -59.4418 61.7202 -52.9128 68.2749 -170.5631 -58.6853 61.8574 -179.2411 58.9741 179.5168 -61.5817 -179.9248 -59.3822 59.5194 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-06 152 156 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 6201 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.52D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00377 0.00400 0.00440 0.00581 0.01030 0.01600 0.03447 0.03695 0.04296 0.04504 0.05100 0.05368 0.05454 0.05653 0.05693 0.05730 0.05743 0.05780 0.05960 0.06879 0.07733 0.08227 0.08330 0.08481 0.09071 0.09692 0.10130 0.14086 0.15124 0.15397 0.15635 0.15956 0.16000 0.16000 0.16002 0.16010 0.16070 0.16160 0.16239 0.18730 0.20060 0.20275 0.21655 0.25018 0.25221 0.26296 0.27325 0.28403 0.29185 0.29688 0.29742 0.30368 0.30468 0.30815 0.32303 0.32473 0.32900 0.33315 0.33672 0.33697 0.33788 0.33809 0.33905 0.34083 0.34210 0.34358 0.34447 0.34635 0.36655 0.40194 0.41780 RFO step: Lambda=-9.45609422D-08. 1 2 3 0.00135555 0.00000151 0.00000000 0.00000367 0.00000337 0.00000337 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 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 3.48181 3.52035 3.51946 2.85686 2.72898 2.82335 2.73778 2.93822 2.89998 2.92141 2.91827 2.08970 2.09224 2.88567 2.10423 2.92376 2.10781 2.08805 2.08562 2.08450 2.08843 2.08686 2.08539 2.08447 2.08817 2.08598 1.97341 1.92017 1.88595 1.80061 1.91556 1.94300 1.97346 1.93654 1.97203 1.89494 1.90935 1.88707 1.91128 1.88720 1.90115 1.84973 1.87915 1.98322 1.92565 1.92061 1.96760 1.87818 1.93612 1.88436 1.91482 1.87961 1.92769 1.92733 1.92211 1.89732 1.90025 1.88836 1.91672 1.97570 1.91405 1.87551 1.89001 1.88963 1.92762 1.92749 1.92464 1.89663 1.88923 1.89738 1.91240 1.91145 1.95436 1.88625 1.89871 1.89937 -0.90524 -2.96432 1.25393 1.04922 3.12512 -1.10610 1.01000 -3.13316 -1.07831 -1.08787 3.12303 1.07922 0.86980 -1.22340 3.00388 2.83525 0.74205 -1.31385 -1.25400 2.93599 0.88008 3.07035 -1.11362 0.97086 1.05166 -3.13231 -1.04783 -1.16260 0.93661 3.02109 2.94781 -1.23933 0.87286 -1.22832 0.86773 2.97992 0.96908 3.06513 -1.10587 -0.93995 -2.99748 1.11925 1.15776 -0.89977 -3.06623 -3.07296 1.15270 -1.01376 1.02684 3.12525 -1.06052 3.11386 -1.07092 1.02650 -1.00014 1.09827 -3.08750 -1.06106 1.05526 3.10655 1.06738 -3.09948 -1.04820 3.13384 -1.03302 1.01827 -0.00001 0.00004 0.00004 0.00003 -0.00006 0.00004 0.00007 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00012 -0.00015 -0.00013 -0.00006 0.00000 -0.00003 -0.00004 0.00003 0.00003 -0.00013 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00011 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00003 -0.00001 -0.00006 0.00014 -0.00010 0.00007 -0.00010 0.00010 0.00003 0.00002 -0.00001 -0.00005 -0.00006 0.00008 0.00001 0.00000 -0.00006 0.00003 0.00001 0.00002 -0.00014 0.00016 -0.00004 -0.00001 0.00010 0.00000 0.00003 -0.00002 -0.00003 -0.00009 -0.00007 0.00002 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00014 -0.00010 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00003 -0.00003 0.00004 0.00002 -0.00011 -0.00016 -0.00014 0.00008 0.00000 0.00016 0.00017 0.00026 0.00006 -0.00007 -0.00013 0.00018 0.00014 0.00013 0.00021 0.00018 0.00016 0.00034 0.00030 0.00029 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00007 -0.00005 0.00000 -0.00010 0.00004 -0.00004 0.00002 -0.00011 -0.00019 -0.00013 0.00005 -0.00003 0.00004 -0.00028 -0.00034 -0.00034 -0.00019 -0.00025 -0.00026 -0.00025 -0.00031 -0.00031 0.00017 0.00026 0.00028 0.00015 0.00025 0.00026 0.00010 0.00020 0.00021 -0.00038 -0.00045 -0.00042 -0.00026 -0.00033 -0.00030 -0.00023 -0.00030 -0.00026 -0.00015 0.00009 0.00008 0.00019 -0.00007 0.00018 0.00030 -0.00021 0.00000 0.00010 -0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00028 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00004 0.00000 0.00004 0.00002 -0.00012 -0.00021 0.00003 0.00015 0.00002 -0.00015 0.00001 -0.00004 -0.00002 -0.00004 -0.00010 -0.00003 0.00011 0.00009 -0.00001 -0.00005 0.00005 0.00004 0.00011 -0.00014 -0.00004 -0.00005 0.00020 -0.00021 0.00004 0.00005 -0.00011 -0.00004 -0.00005 0.00002 0.00007 0.00012 0.00022 -0.00014 -0.00011 0.00002 -0.00003 0.00004 -0.00015 -0.00015 0.00024 -0.00002 0.00006 0.00002 0.00006 0.00015 -0.00005 -0.00005 -0.00019 0.00008 -0.00015 -0.00006 -0.00011 0.00019 -0.00013 0.00001 0.00013 0.00014 -0.00002 -0.00019 0.00003 0.00007 0.00014 0.00022 0.00019 0.00025 0.00034 0.00031 0.00009 0.00017 0.00014 0.00006 -0.00001 0.00008 0.00001 -0.00006 0.00003 0.00014 0.00007 0.00016 -0.00069 -0.00061 -0.00072 -0.00063 -0.00055 -0.00066 -0.00086 -0.00077 -0.00088 -0.00018 -0.00014 -0.00007 -0.00028 -0.00023 -0.00016 -0.00012 -0.00008 -0.00001 -0.00160 -0.00181 -0.00173 -0.00162 -0.00184 -0.00175 -0.00156 -0.00177 -0.00169 -0.00211 -0.00220 -0.00232 -0.00231 -0.00240 -0.00252 -0.00235 -0.00244 -0.00256 -0.00027 -0.00006 -0.00006 0.00013 -0.00006 0.00015 0.00026 -0.00019 0.00003 -0.00002 -0.00007 0.00001 0.00000 -0.00006 0.00000 0.00017 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00008 -0.00024 0.00000 0.00013 -0.00004 -0.00001 -0.00009 0.00003 -0.00011 0.00006 -0.00007 -0.00002 0.00010 0.00004 -0.00006 0.00002 0.00005 0.00004 0.00005 -0.00010 -0.00001 -0.00004 0.00006 -0.00005 0.00000 0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00004 0.00003 0.00015 -0.00012 -0.00005 -0.00001 -0.00001 0.00006 -0.00014 -0.00001 0.00014 -0.00001 0.00002 0.00001 0.00001 0.00015 -0.00003 -0.00002 -0.00023 0.00012 -0.00013 -0.00018 -0.00027 0.00006 -0.00005 0.00001 0.00030 0.00032 0.00024 -0.00014 -0.00004 -0.00006 0.00031 0.00036 0.00032 0.00046 0.00051 0.00047 0.00042 0.00047 0.00043 0.00006 0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00010 0.00006 0.00007 -0.00065 -0.00065 -0.00069 -0.00075 -0.00074 -0.00079 -0.00081 -0.00080 -0.00085 -0.00046 -0.00047 -0.00040 -0.00047 -0.00048 -0.00041 -0.00037 -0.00039 -0.00032 -0.00143 -0.00155 -0.00145 -0.00147 -0.00159 -0.00149 -0.00145 -0.00157 -0.00147 -0.00250 -0.00266 -0.00274 -0.00257 -0.00273 -0.00281 -0.00258 -0.00273 -0.00282 3.48154 3.52029 3.51940 2.85699 2.72891 2.82350 2.73804 2.93803 2.90001 2.92139 2.91820 2.08971 2.09224 2.88562 2.10423 2.92393 2.10778 2.08806 2.08562 2.08449 2.08845 2.08688 2.08542 2.08448 2.08821 2.08597 1.97332 1.91993 1.88595 1.80075 1.91551 1.94299 1.97337 1.93657 1.97192 1.89499 1.90928 1.88706 1.91138 1.88724 1.90109 1.84975 1.87920 1.98326 1.92570 1.92051 1.96759 1.87813 1.93618 1.88430 1.91482 1.87965 1.92769 1.92728 1.92209 1.89732 1.90029 1.88839 1.91686 1.97558 1.91399 1.87549 1.89000 1.88968 1.92747 1.92747 1.92478 1.89661 1.88925 1.89739 1.91242 1.91159 1.95433 1.88623 1.89848 1.89948 -0.90537 -2.96450 1.25366 1.04928 3.12507 -1.10608 1.01029 -3.13283 -1.07807 -1.08800 3.12298 1.07916 0.87011 -1.22304 3.00420 2.83571 0.74256 -1.31338 -1.25357 2.93646 0.88052 3.07041 -1.11360 0.97088 1.05166 -3.13235 -1.04787 -1.16251 0.93667 3.02115 2.94715 -1.23998 0.87217 -1.22907 0.86699 2.97913 0.96827 3.06433 -1.10671 -0.94042 -2.99795 1.11884 1.15728 -0.90025 -3.06664 -3.07333 1.15232 -1.01407 1.02541 3.12369 -1.06197 3.11239 -1.07251 1.02501 -1.00159 1.09670 -3.08897 -1.06357 1.05261 3.10380 1.06481 -3.10221 -1.05101 3.13126 -1.03575 1.01545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.007550 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.701350e-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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 9 8 9 7 10 11 8 14 15 12 16 13 17 18 19 20 21 22 23 24 25 26 1.8425 1.8629 1.8624 1.5118 1.4441 1.4941 1.4488 1.5548 1.5346 1.5459 1.5443 1.1058 1.1072 1.527 1.1135 1.5472 1.1154 1.1049 1.1037 1.1031 1.1051 1.1043 1.1035 1.1031 1.105 1.1039 -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 = 0.0001|-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 = 0.0001|-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 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 6 8 4 4 4 7 7 10 6 6 6 8 8 14 5 5 5 7 7 12 4 4 4 5 5 13 6 6 6 18 18 19 6 6 6 21 21 22 8 8 8 24 24 25 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 7 10 11 10 11 11 8 14 15 14 15 15 7 12 16 12 16 16 5 13 17 13 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 3 9 3 9 9 113.068 110.0175 108.0569 103.1676 109.7533 111.3256 113.0706 110.9556 112.9891 108.5719 109.3978 108.1212 109.5082 108.1284 108.9277 105.9816 107.6672 113.63 110.3315 110.0429 112.735 107.6115 110.9313 107.9656 109.7111 107.6937 110.4487 110.4277 110.1289 108.7083 108.8763 108.1948 109.8199 113.1993 109.6668 107.4585 108.2898 108.2677 110.4443 110.437 110.274 108.6687 108.245 108.7118 109.5727 109.5178 111.9769 108.0742 108.788 108.8257 -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 9 9 9 6 6 6 9 9 9 8 8 8 4 4 4 10 10 10 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 7 7 7 10 10 10 6 6 6 14 14 14 15 15 15 5 5 5 7 7 7 16 16 16 4 4 4 5 5 5 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 9 9 9 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 10 11 5 13 17 7 12 16 4 13 17 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 12 16 5 12 16 5 12 16 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 1 2 -51.8665 -169.8428 71.8448 60.1161 179.056 -63.3747 57.8685 -179.5167 -61.7825 -62.3302 178.9362 61.8349 49.8358 -70.0958 172.1096 162.4479 42.5162 -75.2783 -71.8487 168.2197 50.4251 175.9181 -63.8058 55.6261 60.2559 -179.468 -60.0361 -66.6123 53.6637 173.0956 168.897 -71.0083 50.0114 -70.3777 49.717 170.7368 55.5241 175.6188 -63.3614 -53.8553 -171.7428 64.128 66.3345 -51.553 -175.6821 -176.0674 66.0451 -58.084 58.8337 179.0634 -60.7634 178.4111 -61.3591 58.8141 -57.3036 62.9261 -176.9007 -60.7945 60.4621 177.9921 61.1562 -177.5872 -60.0572 179.5557 -59.1877 -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 0 234.44339999999988 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855822 0.000000 2.855886 2.855920 0.000000 2.911292 2.927662 3.910433 0.000000 2.916121 3.913807 2.926156 2.359274 0.000000 4.097124 4.361019 5.131934 1.466076 2.865317 0.000000 4.215944 5.244503 5.241577 2.438169 2.437113 1.538953 0.000000 4.108545 5.108454 4.351231 2.835162 1.461283 2.535893 1.531481 0.000000 2.711182 2.700072 2.700263 1.416951 1.420746 2.460237 2.855511 2.431651 0.000000 4.538896 4.888339 6.177254 2.313903 4.142321 1.526052 2.545121 3.875862 3.653816 0.000000 5.292860 4.865040 5.690942 2.433558 3.623255 1.527879 2.557416 3.139736 3.058373 2.536838 0.000000 4.674368 6.223042 4.920311 4.171898 2.330917 3.896623 2.553019 1.518950 3.663019 5.043404 4.592948 0.000000 1.743757 1.757889 1.757877 2.331939 2.334886 3.704322 4.103553 3.691653 1.547315 4.545720 4.466400 4.604172 0.000000 3.820824 5.388214 5.373866 2.750189 2.732183 2.169359 1.111296 2.165128 3.262715 2.650689 3.496256 2.707758 4.177106 0.000000 5.300046 6.274129 6.271330 3.404054 3.402740 2.188388 1.103609 2.182609 3.868849 2.923216 2.781330 2.891885 5.188007 1.768556 0.000000 4.909630 5.383137 4.631469 3.245953 2.079349 2.847114 2.200608 1.112934 2.719490 4.319571 2.866917 2.193988 4.135567 3.106361 2.548638 0.000000 3.718912 2.954852 2.956275 2.092218 2.094123 2.867413 3.406482 2.823233 1.107670 4.179953 2.879591 4.133985 2.239898 4.065168 4.257702 2.653364 0.000000 5.484183 5.974051 7.134285 3.305575 4.849251 2.184780 2.801762 4.282341 4.555261 1.093246 2.903223 5.311227 5.557901 2.905649 2.759474 4.676122 5.021547 0.000000 4.914720 4.692310 6.440588 2.604731 4.783491 2.178364 3.503302 4.690722 3.994521 1.098234 2.731124 5.974727 4.754589 3.697326 3.894885 4.998934 4.370903 1.776497 0.000000 3.954983 4.775602 6.032633 2.480271 4.171953 2.174722 2.834064 4.113449 3.783254 1.100070 3.482773 5.092475 4.362491 2.499897 3.377623 4.784669 4.540065 1.779137 1.755086 0.000000 6.216716 5.903291 6.760150 3.381621 4.516970 2.181150 2.959111 3.765582 4.108840 2.748158 1.095663 5.078274 5.521488 3.873816 2.771314 3.457269 3.953572 2.693114 2.950303 3.806313 0.000000 5.488950 5.040164 5.383404 2.852690 3.330482 2.199327 2.743862 2.780337 2.954104 3.500854 1.094079 4.195126 4.460588 3.808347 2.952748 2.159136 2.509665 3.859193 3.783496 4.345414 1.764007 0.000000 5.443816 4.449911 5.730291 2.572696 4.169662 2.171711 3.492677 4.001789 3.252038 2.850696 1.099082 5.505420 4.458041 4.320663 3.837021 3.712329 2.918247 3.379247 2.610077 3.774989 1.766666 1.764796 0.000000 5.012104 6.429836 4.678671 4.770066 2.588446 4.692924 3.504283 2.169557 3.957730 5.956800 5.227093 1.099032 4.764273 3.734168 3.878986 2.502671 4.274452 6.302090 6.817970 6.021927 5.793257 4.648305 6.064549 0.000000 5.646142 7.175411 5.997714 4.880571 3.320511 4.299827 2.830070 2.178343 4.554165 5.342124 4.871932 1.094168 5.615844 3.022644 2.737690 2.610962 4.947210 5.389918 6.330178 5.475002 5.132998 4.485023 5.887543 1.778728 0.000000 4.192841 6.195793 4.894938 4.285157 2.544176 4.173132 2.838414 2.173234 3.877746 5.099229 5.159854 1.100215 4.523068 2.543435 3.315275 3.106334 4.582732 5.408053 6.068004 4.910283 5.678863 4.937752 6.021051 1.756369 1.778098 0.000000 0.7647869 0.4419998 0.3587627 -10.05578 -10.02204 -9.97426 -9.96691 -9.90780 -9.89562 -9.89022 -9.88698 -9.19239 -9.19225 -9.18969 -7.01863 -7.01850 -7.01618 -7.00382 -7.00368 -7.00345 -7.00332 -7.00081 -7.00075 -1.01023 -0.93615 -0.88968 -0.77050 -0.76995 -0.76489 -0.70387 -0.65302 -0.64047 -0.63341 -0.55840 -0.54345 -0.51605 -0.47649 -0.46361 -0.46260 -0.42689 -0.42460 -0.42276 -0.41533 -0.39315 -0.36671 -0.36450 -0.35065 -0.34559 -0.33967 -0.33056 -0.31303 -0.31230 -0.30991 -0.30381 -0.29454 -0.27855 -0.27717 -0.26833 -0.26085 -0.25154 -0.22653 -0.22502 -0.03138 -0.00222 0.00290 0.06662 0.07547 0.08318 0.08584 0.09633 0.10588 0.11248 0.11749 0.12103 0.13243 0.14484 0.15023 0.16071 0.17014 0.17942 0.18733 0.19049 0.19560 0.20610 0.21679 0.22061 0.22816 0.25422 0.26079 0.26251 0.29008 0.30324 0.30759 0.31686 0.32599 0.33091 0.34319 0.35316 0.35446 0.37583 0.38390 0.39449 0.40959 0.41872 0.42390 0.44308 0.47188 0.50509 0.51390 0.52574 0.56468 0.58272 0.60049 0.60304 0.63126 0.66205 0.68083 0.70385 0.70942 0.72074 0.73948 0.74963 0.77687 0.84824 0.86243 0.86674 0.88287 0.91458 0.93160 0.94307 0.97681 0.97748 0.98751 1.00058 1.04799 1.05347 1.06371 1.08226 1.08843 1.09848 1.11424 1.12898 1.16397 1.17256 1.18220 1.21465 1.27049 1.28770 1.29486 1.33843 1.44053 1.77335 1.84350 5.86831 5.86999 5.88668 5.88878 5.89505 5.90308 5.91544 5.91573 5.92184 8.59927 8.79363 8.81188 22.40695 22.48515 22.53625 22.53894 22.63358 22.63839 22.64434 22.66603 41.55323 41.58432 217.47666 217.69595 217.71942 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 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9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|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 0.74385 1.22400 0.97451 1.01078 1.09213 0.89352 1.80347 1.80337 1.78153 0.22672 0.22673 0.22907 0.93920 0.93798 0.65403 0.91548 0.90021 0.44040 0.74385 1.22400 0.97456 1.01075 1.09092 0.89718 1.79999 1.78581 1.80253 0.22711 0.22861 0.22692 0.89379 0.70930 0.92560 0.85646 0.52040 0.90212 0.74385 1.22400 0.97457 1.01073 1.09116 0.89639 1.79522 1.79293 1.80016 0.22764 0.22784 0.22716 0.83160 0.80203 0.89494 0.75731 0.67126 0.84735 1.13232 0.85935 0.93904 0.91554 0.99101 1.17608 1.28044 0.19138 0.34468 0.41138 1.13233 0.85934 0.94259 0.90533 1.03753 1.07891 1.32599 0.24374 0.25354 0.44043 1.17449 0.81393 0.75162 0.43185 0.68432 0.91163 0.90921 -0.04544 0.00005 -0.01331 1.17425 0.81416 0.72532 0.62343 0.90838 0.86539 0.91334 0.21703 0.05420 0.16076 1.17445 0.81405 0.74743 0.52636 0.69841 0.91146 0.93832 0.00326 0.04761 0.13557 1.17450 0.81405 0.76420 0.45104 0.82780 0.73128 0.94525 -0.08221 0.04741 0.17538 1.17421 0.81421 0.72728 0.69983 0.92664 0.90107 0.90316 0.21626 0.19071 0.19971 1.17419 0.81427 0.72572 0.69289 0.93035 0.92772 0.87969 0.24426 0.23063 0.14082 1.17420 0.81426 0.72694 0.69462 0.93207 0.87334 0.92714 0.21552 0.15089 0.23097 1.17449 0.81361 0.70133 1.02945 0.89668 0.80853 0.83665 0.22670 0.20518 0.21503 0.50744 0.26271 0.51128 0.27568 0.51784 0.26992 0.51304 0.24066 0.51403 0.27973 0.51117 0.25411 0.50935 0.24592 0.51236 0.25564 0.51783 0.26214 0.50925 0.24313 0.51050 0.24892 0.51296 0.27825 0.50863 0.25214 -4.5487 0.2447 -1.4823 4.7903 -98.0935 -99.0138 -96.7095 -0.5743 -0.6940 0.5753 -0.1545 -1.0749 1.2294 -0.5743 -0.6940 0.5753 -142.8103 9.2897 -21.1130 -46.7786 2.9161 -9.5465 -40.4949 3.3716 -9.3446 0.2754 -2540.3366 -1258.9025 -579.0662 17.0333 -67.8450 -0.4115 6.7612 -61.7083 5.9770 -623.1902 -530.5387 -314.3553 -0.9503 -25.5544 4.2745 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 0 234.44339999999988 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027348 0.000000 3.025937 3.015252 0.000000 3.109206 3.047778 4.066253 0.000000 3.122218 4.073737 3.052167 2.408637 0.000000 4.481825 4.423510 5.244543 1.511786 2.934142 0.000000 4.738709 5.386529 5.383356 2.481978 2.472616 1.554841 0.000000 4.486671 5.187019 4.389735 2.889629 1.494054 2.584159 1.544283 0.000000 2.814639 2.778612 2.778855 1.444112 1.448771 2.466131 2.841881 2.411019 0.000000 5.044124 5.133146 6.435100 2.386945 4.209814 1.534606 2.551081 3.913677 3.714547 0.000000 5.552599 4.683661 5.636093 2.501041 3.748933 1.545944 2.586760 3.228407 3.072147 2.538093 0.000000 5.230980 6.458041 5.119573 4.267783 2.412537 3.950560 2.570424 1.527032 3.716810 5.081742 4.659234 0.000000 1.842493 1.862890 1.862416 2.414802 2.423942 3.805770 4.263178 3.769489 1.547185 4.778211 4.432822 4.831936 0.000000 4.494426 5.704311 5.677160 2.789709 2.745894 2.176143 1.105822 2.161003 3.281351 2.647673 3.514986 2.735836 4.468018 0.000000 5.845654 6.343725 6.341627 3.442058 3.432606 2.187882 1.107165 2.180035 3.828657 2.920444 2.759272 2.870864 5.308370 1.791801 0.000000 5.146748 5.266414 4.462491 3.282144 2.117048 2.877202 2.195371 1.113511 2.651817 4.345545 2.947054 2.176522 4.059241 3.091829 2.514224 0.000000 3.783382 2.915590 2.907982 2.116713 2.105499 2.765883 3.247087 2.672163 1.115405 4.157214 2.765358 4.046205 2.164927 3.961874 4.032334 2.424064 0.000000 6.067522 6.180316 7.357562 3.377790 4.910663 2.181914 2.803995 4.302955 4.591361 1.104950 2.843921 5.321035 5.782761 2.925002 2.743872 4.670018 4.928121 0.000000 5.268632 4.860075 6.654128 2.649357 4.849290 2.180678 3.512811 4.735473 4.050144 1.103661 2.738388 6.022450 4.918506 3.692206 3.898837 5.038464 4.386042 1.794794 0.000000 4.596016 5.260468 6.450390 2.572797 4.215592 2.176434 2.796554 4.112669 3.884301 1.103070 3.494609 5.097280 4.742099 2.443834 3.333743 4.779390 4.576811 1.796198 1.787486 0.000000 6.532227 5.764850 6.689639 3.452718 4.587843 2.184005 2.920444 3.777466 4.102818 2.747062 1.105149 5.036784 5.508223 3.826112 2.665638 3.467865 3.811062 2.604216 3.004049 3.790389 0.000000 5.655393 4.692272 5.166759 2.885192 3.463972 2.225872 2.812189 2.905624 2.909799 3.519200 1.104319 4.304425 4.301111 3.866213 2.980570 2.283076 2.284652 3.833639 3.790056 4.370492 1.781340 0.000000 5.634215 4.246452 5.743288 2.664677 4.358607 2.180840 3.527646 4.134094 3.353839 2.807184 1.103542 5.623456 4.447437 4.338582 3.810111 3.850248 2.981058 3.261312 2.554833 3.774354 1.790147 1.789223 0.000000 5.417473 6.603036 4.786104 4.851623 2.644654 4.748997 3.521502 2.173767 3.996589 5.999874 5.313738 1.103053 4.913116 3.750836 3.867345 2.501333 4.206331 6.317429 6.871797 6.030994 5.780902 4.774433 6.217887 0.000000 6.260264 7.339716 6.132692 4.953722 3.392832 4.319021 2.842504 2.175151 4.564168 5.354369 4.861225 1.105013 5.810333 3.086285 2.700219 2.538743 4.764818 5.368834 6.345058 5.466656 5.002077 4.516709 5.914384 1.793907 0.000000 4.937961 6.649340 5.361063 4.406682 2.658736 4.216274 2.819589 2.172207 4.010777 5.114388 5.216810 1.103853 4.943059 2.529468 3.247393 3.094999 4.593837 5.388177 6.099243 4.893303 5.612038 5.043966 6.134684 1.788194 1.795040 0.000000 0.7115030 0.4066573 0.3346375 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 6163 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.60D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1842.10790548245 -1842.16321821932 -0.055312736868 -1842.35206249567 -0.188844276351 -1842.36986275767 -0.017800262002 -1842.38324287793 -0.013380120261 -1842.38339532978 -0.000152451847 -1842.38344293808 -0.000047608301 -1842.38344520273 -0.000002264655 -1842.38349895771 -0.000053754983 -1842.38349984125 -0.000000883534 -1842.38349967288 0.000000168367 -1842.38349992312 -0.000000250242 -1842.38349992502 -0.000000001892 -1842.38349992521 -0.000000000191 -1842.38349992525 -0.000000000047 -1842.38349992525 -0.000000000001 -1842.38349993 16 1.837279759846e+03 -6.936229588312e+03 1.968325115299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78957971e+00 9.62823792e-02 -5.83174731e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006233031 0.007289322 0.052649546 0.017923225 -0.047203053 -0.012488071 0.028891314 0.036679614 -0.022569766 0.008215608 -0.014205248 0.006184932 0.008753469 0.013685587 0.000920395 -0.006959110 -0.005547108 0.002475377 -0.006506039 0.001500268 0.008254124 -0.002292966 0.005440238 -0.000229297 -0.000278222 0.001021038 0.007132072 -0.002106269 -0.004532661 0.004078249 -0.003107292 -0.005070330 -0.006417051 -0.001523200 0.007613050 -0.001123278 -0.021374333 0.000037745 -0.022283113 0.002210294 0.000116497 -0.003246849 -0.001510244 -0.000321906 -0.003497865 -0.004826937 0.001862469 0.000944284 0.006057416 -0.000525560 -0.003625377 -0.007857805 0.000705147 -0.000236775 0.000899392 -0.002964612 -0.003841598 0.000857087 0.003848411 0.001436119 -0.006375841 -0.000204835 0.000686427 0.000905715 0.005512888 -0.004252703 0.002177654 -0.003217104 0.001167111 0.001114833 0.001082318 -0.003699608 -0.007096658 0.001288130 -0.001104108 0.000041942 -0.003890306 0.002686822 0.052649546 0.011690351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1842.40710174970 -1842.40711564005 -0.000013890352 -1842.40711364959 0.000001990462 -1842.40711641681 -0.000002767221 -1842.40711643413 -0.000000017323 -1842.40711643705 -0.000000002919 -1842.40711643718 -0.000000000128 -1842.40711643714 0.000000000039 -1842.40711644 8 1.836289843312e+03 -6.851904161424e+03 1.926770043974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 -100.715431 -100.715356 -100.713632 -18.781947 -18.779665 -10.073565 -10.026987 -9.979278 -9.969962 -9.912168 -9.902178 -9.896932 -9.893862 -9.194177 -9.194090 -9.192317 -7.020865 -7.020785 -7.019179 -7.005931 -7.005839 -7.005572 -7.005496 -7.003871 -7.003679 -0.991362 -0.923525 -0.850568 -0.759194 -0.756073 -0.755320 -0.703775 -0.654343 -0.638936 -0.634231 -0.552378 -0.541312 -0.516555 -0.470584 -0.459235 -0.450717 -0.422399 -0.418832 -0.410213 -0.402991 -0.392211 -0.368703 -0.364388 -0.351930 -0.347639 -0.343453 -0.332582 -0.314210 -0.312940 -0.304807 -0.298842 -0.292402 -0.281717 -0.279955 -0.269306 -0.268605 -0.257470 -0.232008 -0.225943 -0.080841 -0.044565 -0.034583 0.055432 0.063092 0.074604 0.077794 0.085903 0.102055 0.108254 0.112677 0.125131 0.127594 0.138626 0.144851 0.158039 0.160883 0.169879 0.181901 0.183948 0.187419 0.193211 0.206505 0.209450 0.221968 0.244032 0.256430 0.260072 0.285247 0.296509 0.304787 0.313697 0.317104 0.328402 0.339381 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 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 H 1S|2S|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 0.74387 1.22397 0.97495 1.01075 1.09664 0.90913 1.80305 1.80313 1.78042 0.22700 0.22701 0.22952 0.93062 0.93157 0.63431 0.93750 0.92563 0.49092 0.74387 1.22397 0.97485 1.01110 1.09449 0.90851 1.80115 1.78491 1.80057 0.22735 0.22914 0.22744 0.90424 0.69181 0.89633 0.91306 0.57607 0.89023 0.74387 1.22397 0.97485 1.01108 1.09464 0.90828 1.79681 1.79185 1.79796 0.22783 0.22837 0.22772 0.84749 0.78272 0.86228 0.83222 0.70638 0.83824 1.13243 0.85926 0.94684 0.93296 0.97829 1.16160 1.26331 0.21871 0.34553 0.41161 1.13244 0.85926 0.94961 0.92266 1.03447 1.06865 1.29940 0.26688 0.26440 0.43048 1.17457 0.81389 0.74909 0.46590 0.67398 0.90194 0.89601 -0.02088 0.00885 -0.01355 1.17427 0.81417 0.72555 0.62179 0.89653 0.85779 0.92057 0.18971 0.05413 0.17859 1.17449 0.81402 0.74484 0.54384 0.69754 0.90670 0.92483 0.01684 0.04336 0.13205 1.17454 0.81405 0.75966 0.46549 0.82456 0.73089 0.93321 -0.13800 0.04497 0.15951 1.17423 0.81423 0.72644 0.70620 0.91441 0.90028 0.90354 0.19942 0.19226 0.19868 1.17423 0.81430 0.72483 0.69698 0.92345 0.92380 0.87083 0.23099 0.23265 0.13831 1.17422 0.81428 0.72585 0.70179 0.92416 0.86946 0.92812 0.20656 0.14833 0.22826 1.17484 0.81359 0.70558 1.08189 0.87278 0.74616 0.76193 0.17510 0.18978 0.19596 0.50975 0.26091 0.51005 0.28637 0.51698 0.27802 0.50971 0.26382 0.50899 0.28835 0.50865 0.25816 0.50851 0.25079 0.50845 0.26896 0.51313 0.27421 0.50746 0.24578 0.50822 0.25096 0.50834 0.28445 0.50774 0.25979 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 Cl Cl Cl O O C C C C C C C C H H H H H H H H H H H H H 0.120004 0.100917 0.103430 -0.250542 -0.228230 0.350200 -0.433109 0.001497 0.231118 -0.729700 -0.730390 -0.721038 -0.717623 0.229343 0.203576 0.205003 0.226466 0.202663 0.233190 0.240699 0.222594 0.212658 0.246768 0.240826 0.207205 0.232475 0.00000 -1.97127488e+00 1.27980964e-01 -6.44459839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0105 0.3253 -1.6381 5.2815 -98.3606 -98.8214 -97.4539 -0.4799 -0.2233 0.1357 -0.1487 -0.6094 0.7581 -0.4799 -0.2233 0.1357 -170.9180 15.8814 -0.6225 -56.2567 5.7754 -2.2927 -47.4856 6.2650 -5.7172 0.0228 -2791.8759 -1315.1035 -614.9268 39.9428 1.8500 19.7088 -0.6695 2.0682 -3.6843 -673.8126 -569.7979 -330.1071 -4.7560 -8.8100 10.7236 0 -1842.4071164 6.58E-9 3.116E-5 -0.1105199,-0.4531082,0.5636281,-0.3568004,-0.166015,0.1008621 C01 [X(C8H13Cl3O2)] -1.9712749 0.127981 -0.6444598 @ -0.000000710 -0.000006648 -0.000021686 -0.000007218 -0.000046869 -0.000020950 0.000034425 0.000007273 -0.000044058 0.000074170 0.000026143 -0.000025209 0.000040437 0.000078503 0.000046720 -0.000019045 0.000056027 0.000005908 0.000020539 -0.000006470 0.000008950 -0.000035588 -0.000047643 -0.000021647 -0.000110795 -0.000128623 -0.000034508 -0.000016018 -0.000021550 0.000037978 -0.000013525 0.000006372 -0.000018169 0.000022626 0.000007262 0.000025923 0.000037600 0.000047923 0.000063007 0.000011754 0.000003729 0.000004760 0.000006225 -0.000006960 -0.000001778 -0.000016828 0.000004508 -0.000000775 0.000000438 0.000003895 -0.000004045 -0.000005069 0.000008856 0.000001358 -0.000008287 0.000004502 0.000002130 0.000002143 0.000008315 -0.000002767 -0.000008550 -0.000004700 0.000003713 -0.000004972 0.000018490 0.000013312 0.000000030 -0.000010932 0.000014622 0.000013320 -0.000011961 -0.000006975 -0.000010911 0.000007631 -0.000017581 -0.000006193 0.000002930 -0.000008232 234.44339999999988 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000283989 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.44339999999988 0 1 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31977.inp" -scrdir="/scratch/" chk=000283989-Freq.chk nprocshared=4 mem=3GB #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 000283989 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 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 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 (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| 0.000349 0.000071 0.010072 0.003705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.4371378698 180 400 180 64 64 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 26 26 26 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 0 234.44339999999988 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027349 0.000000 3.025937 3.015253 0.000000 3.109207 3.047778 4.066253 0.000000 3.122218 4.073737 3.052167 2.408636 0.000000 4.481825 4.423509 5.244543 1.511786 2.934142 0.000000 4.738709 5.386529 5.383356 2.481977 2.472616 1.554841 0.000000 4.486671 5.187019 4.389735 2.889629 1.494054 2.584160 1.544283 0.000000 2.814639 2.778611 2.778855 1.444112 1.448771 2.466131 2.841881 2.411020 0.000000 5.044125 5.133146 6.435100 2.386945 4.209814 1.534606 2.551081 3.913677 3.714547 0.000000 5.552600 4.683660 5.636094 2.501041 3.748933 1.545944 2.586759 3.228407 3.072147 2.538093 0.000000 5.230980 6.458041 5.119573 4.267782 2.412537 3.950560 2.570424 1.527032 3.716810 5.081741 4.659234 0.000000 1.842493 1.862890 1.862416 2.414802 2.423941 3.805770 4.263178 3.769489 1.547184 4.778211 4.432822 4.831935 0.000000 4.494426 5.704311 5.677160 2.789709 2.745895 2.176143 1.105822 2.161005 3.281351 2.647673 3.514987 2.735836 4.468018 0.000000 5.845655 6.343724 6.341627 3.442057 3.432606 2.187882 1.107165 2.180035 3.828657 2.920444 2.759271 2.870864 5.308370 1.791801 0.000000 5.146748 5.266414 4.462491 3.282144 2.117049 2.877203 2.195371 1.113511 2.651817 4.345546 2.947054 2.176522 4.059241 3.091830 2.514225 0.000000 3.783382 2.915589 2.907982 2.116713 2.105499 2.765883 3.247087 2.672163 1.115404 4.157214 2.765358 4.046204 2.164927 3.961874 4.032334 2.424064 0.000000 6.067522 6.180316 7.357562 3.377790 4.910663 2.181914 2.803995 4.302956 4.591362 1.104949 2.843922 5.321035 5.782761 2.925002 2.743872 4.670018 4.928121 0.000000 5.268632 4.860074 6.654129 2.649357 4.849290 2.180678 3.512811 4.735473 4.050144 1.103661 2.738388 6.022449 4.918506 3.692206 3.898837 5.038464 4.386042 1.794794 0.000000 4.596016 5.260469 6.450391 2.572797 4.215592 2.176434 2.796554 4.112670 3.884301 1.103070 3.494609 5.097280 4.742099 2.443834 3.333743 4.779390 4.576811 1.796198 1.787486 0.000000 6.532227 5.764849 6.689639 3.452717 4.587842 2.184005 2.920443 3.777466 4.102817 2.747061 1.105148 5.036784 5.508223 3.826111 2.665637 3.467865 3.811062 2.604216 3.004049 3.790389 0.000000 5.655393 4.692272 5.166760 2.885192 3.463973 2.225872 2.812189 2.905625 2.909800 3.519200 1.104318 4.304425 4.301111 3.866214 2.980570 2.283076 2.284652 3.833639 3.790056 4.370492 1.781340 0.000000 5.634215 4.246452 5.743289 2.664678 4.358608 2.180840 3.527646 4.134095 3.353839 2.807184 1.103542 5.623456 4.447438 4.338582 3.810110 3.850249 2.981058 3.261313 2.554833 3.774355 1.790146 1.789223 0.000000 5.417473 6.603036 4.786104 4.851622 2.644654 4.748997 3.521502 2.173766 3.996589 5.999873 5.313737 1.103053 4.913116 3.750837 3.867345 2.501332 4.206331 6.317429 6.871796 6.030994 5.780902 4.774433 6.217887 0.000000 6.260265 7.339717 6.132692 4.953721 3.392833 4.319022 2.842505 2.175151 4.564168 5.354369 4.861225 1.105014 5.810333 3.086286 2.700219 2.538744 4.764818 5.368834 6.345058 5.466656 5.002077 4.516709 5.914384 1.793907 0.000000 4.937962 6.649340 5.361064 4.406681 2.658737 4.216274 2.819589 2.172207 4.010778 5.114388 5.216810 1.103853 4.943059 2.529468 3.247393 3.094999 4.593837 5.388176 6.099243 4.893303 5.612038 5.043967 6.134684 1.788194 1.795040 0.000000 C8H13Cl3O2 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 0 234.44339999999988 AuxInfo=1/0/N:12,10,11,7,8,9,6,13,1,2,3,5,4/E:(2,3)(9,10,11)/rA:26ClClClOOCCCCCCCCHHHHHHHHHHHHH/rB:;;;;s4;s6;s5s7;s4s5;s6;s6;s8;s1s2s3s9;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7115030 0.4066573 0.3346375 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= 6786 NPrTT= 32187 LenC2= 6163 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.60D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1842.13468034224 -1841.73188806522 0.402792277025 -1842.27465830192 -0.542770236704 -1842.38989479684 -0.115236494923 -1842.40312183443 -0.013227037588 -1842.40611636578 -0.002994531351 -1842.40692842743 -0.000812061648 -1842.40707139519 -0.000142967760 -1842.40708681344 -0.000015418254 -1842.40708965227 -0.000002838829 -1842.40710205569 -0.000012403415 -1842.40710239146 -0.000000335778 -1842.40710224404 0.000000147426 -1842.40710246604 -0.000000221999 -1842.40710246859 -0.000000002549 -1842.40710246888 -0.000000000295 -1842.40710246887 0.000000000011 -1842.40710246888 -0.000000000009 -1842.40710247 18 1.836289851824e+03 -6.851904132120e+03 1.926770039958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 1.42D+02 3.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 4.07D+01 1.23D+00. 78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 4.01D-01 1.55D-01. 78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 5.29D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 8.38D-08 2.40D-05. 5 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 8.06D-12 3.14D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 1.18D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.718 1.695 127.705 -3.757 0.085 109.105 179.015 3.686 212.430 -7.499 -0.472 198.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.500S 2018-03-26T18:29:01.000+02:00 -100.71543 -100.71535 -100.71364 -18.78195 -18.77967 -10.07357 -10.02699 -9.97928 -9.96996 -9.91216 -9.90218 -9.89693 -9.89386 -9.19418 -9.19409 -9.19232 -7.02086 -7.02078 -7.01918 -7.00593 -7.00584 -7.00557 -7.00549 -7.00387 -7.00368 -0.99136 -0.92353 -0.85057 -0.75919 -0.75607 -0.75532 -0.70377 -0.65434 -0.63894 -0.63423 -0.55238 -0.54131 -0.51656 -0.47058 -0.45923 -0.45072 -0.42240 -0.41883 -0.41021 -0.40299 -0.39221 -0.36870 -0.36439 -0.35193 -0.34764 -0.34345 -0.33258 -0.31421 -0.31294 -0.30481 -0.29884 -0.29240 -0.28172 -0.27995 -0.26931 -0.26860 -0.25747 -0.23201 -0.22594 -0.08084 -0.04456 -0.03458 0.05543 0.06309 0.07460 0.07779 0.08590 0.10205 0.10825 0.11267 0.12513 0.12760 0.13862 0.14485 0.15804 0.16088 0.16988 0.18190 0.18395 0.18742 0.19321 0.20650 0.20945 0.22197 0.24403 0.25643 0.26007 0.28525 0.29650 0.30478 0.31369 0.31711 0.32840 0.33939 0.34801 0.35259 0.37470 0.37564 0.37958 0.40249 0.41208 0.41843 0.43194 0.46292 0.49017 0.51140 0.52047 0.56075 0.57335 0.58999 0.59586 0.63564 0.66650 0.68147 0.70051 0.70997 0.72552 0.74680 0.74990 0.78537 0.82462 0.85059 0.85938 0.90121 0.90822 0.92896 0.94280 0.96270 0.96643 0.98000 1.00785 1.01869 1.02660 1.03772 1.05995 1.07988 1.08908 1.10334 1.12070 1.14037 1.16345 1.17926 1.20379 1.24948 1.26766 1.28850 1.33144 1.44689 1.75438 1.79433 5.85963 5.86243 5.88008 5.88720 5.90102 5.90215 5.90804 5.91169 5.91235 8.59179 8.73555 8.74021 22.39404 22.48920 22.52190 22.53731 22.62300 22.62848 22.63533 22.66101 41.54089 41.56212 217.46611 217.62039 217.62528 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 Cl Cl Cl O O C C C C C C C C H H H H H H H H H H H H H 0.120012 0.100905 0.103441 -0.250498 -0.228226 0.350206 -0.433103 0.001580 0.230965 -0.729679 -0.730422 -0.721017 -0.717568 0.229345 0.203557 0.204973 0.226470 0.202662 0.233180 0.240695 0.222605 0.212663 0.246774 0.240813 0.207199 0.232469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O O C C C C C C C C 0.120012 0.100905 0.103441 -0.250498 -0.228226 0.350206 -0.000201 0.206552 0.457435 -0.053142 -0.048380 -0.040536 -0.717568 0.00000 -1.97374293e+00 5.20132710e-02 -6.47423925e-01 1.22717783e+02 1.69548325e+00 1.27704983e+02 -3.75695077e+00 8.45373524e-02 1.09104544e+02 -14.2915 -9.3081 0.0010 0.0035 0.0038 6.3853 37.8033 70.6090 102.6129 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 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 37.7189 70.5884 102.6102 128.1639 145.7727 163.8440 181.6236 194.4183 199.8731 200.3227 215.7307 264.8395 276.0388 284.0280 315.1459 319.2639 368.4271 421.8223 439.9937 441.6360 471.0344 493.0678 609.3048 647.9463 696.2475 719.0759 783.7407 831.6188 855.6092 887.6951 916.7676 926.5390 941.5947 960.8738 988.1799 995.5630 1040.2041 1089.5672 1095.8525 1144.3940 1154.3575 1211.9149 1228.5220 1260.2532 1280.6024 1298.2327 1318.9317 1348.9203 1362.2279 1378.5704 1391.6099 1394.3522 1434.1868 1453.8444 1459.1233 1465.8707 1474.9439 1478.0903 1487.3016 2928.5321 2933.1635 2988.2632 2992.1665 2993.6243 2997.3941 3061.9000 3079.2727 3091.3064 3093.0781 3097.6335 3102.8676 3103.3825 6.6703 5.1215 7.6754 2.8755 3.0108 1.0475 2.0680 3.3523 5.2670 2.5320 1.2507 3.3969 6.7625 4.4741 3.1986 3.4231 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