Gaussian 09 GINC-KIMIK2019 CBGUSER 000179122 EM64L-G09RevD.01 8-Oct-2017 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 207.0123999999999 0 1 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2068.inp" -scrdir="/scratch/" chk=000179122.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 000179122 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 35 35 16 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 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 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 (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 4 4 5 5 5 6 7 7 7 9 9 10 10 10 11 11 11 12 13 13 13 6 6 8 5 7 8 11 6 9 14 8 10 15 16 12 17 12 18 19 20 21 22 13 23 24 25 1.7398 1.7469 1.185 1.5766 1.5309 1.5524 1.5159 1.5537 1.4881 1.1131 1.5599 1.5349 1.1105 1.1069 1.3415 1.0888 1.5073 1.1078 1.1102 1.0987 1.0979 1.0979 1.493 1.0985 1.0987 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 5 5 5 7 7 8 4 4 4 6 6 9 1 1 1 2 2 5 4 4 4 10 10 15 3 3 4 5 5 12 7 7 7 12 12 18 4 4 4 20 20 21 9 9 10 12 12 12 23 23 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 7 8 11 8 11 11 6 9 14 9 14 14 2 5 8 5 8 8 10 15 16 15 16 16 4 6 6 12 17 17 12 18 19 18 19 19 20 21 22 21 22 22 10 13 13 23 24 25 24 25 25 114.2147 89.1144 113.9702 112.01 113.2152 112.09 90.2644 116.4538 112.1388 115.5311 112.4097 109.0957 109.7107 115.7099 113.1421 114.5055 112.9362 89.6774 111.4291 110.1744 110.3884 108.9387 110.2085 105.5266 136.5361 132.531 90.932 122.3885 114.9775 122.6311 111.0713 109.4512 110.2675 111.1432 109.0694 105.7038 111.5016 111.0056 112.4538 107.4132 106.9569 107.2399 121.0372 122.6813 116.2811 111.6677 112.7033 110.956 107.0412 107.3764 106.7957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 1 1 2 2 5 5 4 4 4 15 15 15 16 16 16 5 5 17 17 7 7 18 18 19 19 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 6 9 14 6 9 14 6 9 14 10 15 16 10 15 16 10 15 16 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 1 2 8 1 2 8 1 2 8 12 17 12 17 12 17 3 4 3 4 3 4 12 18 19 12 18 19 12 18 19 10 13 10 13 9 13 9 13 9 13 23 24 25 23 24 25 113.0083 -5.9196 -132.5698 -0.8215 -119.7494 113.6004 -114.6959 126.3762 -0.274 40.9768 -80.0644 163.7806 140.3877 19.3465 -96.8085 -91.6792 147.2796 31.1246 -179.5278 0.8183 64.6103 -115.0437 -63.9189 116.4271 166.9712 -73.3058 46.8398 -60.2544 59.4686 179.6142 67.6371 -172.6399 -52.4943 -114.8719 116.0141 0.8174 4.8567 -124.2573 120.546 130.952 1.838 -113.3586 -17.1075 163.5006 -121.1933 59.4149 111.0404 -68.3514 -62.5133 117.1637 62.8765 -117.4466 179.4928 -0.8303 -55.4012 -178.4953 65.6302 66.3591 -56.735 -172.6095 -178.3081 58.5979 -57.2767 1.8634 -177.8991 -178.7913 1.4463 35.1031 -145.1199 157.2187 -23.0043 -86.6304 93.1466 127.9111 7.3774 -112.3351 -51.8618 -172.3956 67.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5694 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.53D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00374 0.00620 0.00697 0.00866 0.01210 0.01328 0.01763 0.02049 0.03155 0.03558 0.03780 0.04430 0.04969 0.05415 0.05615 0.05630 0.05737 0.05976 0.06329 0.07113 0.07157 0.07328 0.07601 0.08058 0.08225 0.09355 0.09792 0.10051 0.11001 0.11825 0.15118 0.15573 0.15937 0.16001 0.16005 0.16017 0.16027 0.16117 0.17508 0.19909 0.20450 0.23816 0.24347 0.25015 0.25192 0.26561 0.26740 0.27573 0.28036 0.28274 0.30557 0.30810 0.32400 0.32560 0.32635 0.32842 0.32960 0.33188 0.33633 0.33715 0.33817 0.33847 0.33894 0.33957 0.34664 0.35023 0.53946 1.04222 RFO step: Lambda=-2.24791505D-07. 1 2 3 0.00188481 0.00000195 0.00000000 0.00000494 0.00000477 0.00000477 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 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.53720 3.53147 2.33642 2.99612 2.94626 2.93192 2.90835 2.98580 2.84023 2.09200 2.95955 2.92031 2.09031 2.08927 2.57389 2.07383 2.88363 2.09318 2.09807 2.08760 2.08812 2.08784 2.86128 2.09413 2.08521 2.09383 1.94100 1.55219 2.03333 1.94241 1.96138 1.99805 1.56600 2.04547 1.92620 2.10795 1.86488 1.92252 1.91545 2.01747 1.95707 2.01228 1.99237 1.54658 1.93660 1.92145 1.90186 1.88929 1.93902 1.87464 2.35159 2.33325 1.59678 2.14686 2.03892 2.09597 1.95593 1.90359 1.93080 1.90792 1.91758 1.84453 1.92480 1.93011 1.94794 1.89137 1.88348 1.88436 2.10991 2.13445 2.03883 1.93635 1.95439 1.93598 1.88626 1.85943 1.88789 1.81680 -0.36396 -2.58312 -0.14635 -2.32710 1.73692 -2.18820 1.91423 -0.30493 0.89151 -1.19961 3.03186 2.59251 0.50139 -1.55032 -1.42353 2.76853 0.71682 -2.93750 0.14770 1.38387 -1.81411 -0.86388 2.22132 2.89467 -1.29679 0.80129 -1.11995 0.97177 3.06985 1.11826 -3.07321 -0.97513 -1.84415 2.17281 0.14499 0.28420 -1.98203 2.27334 2.49768 0.23146 -1.79636 -0.13405 3.06518 -2.00929 1.18994 2.08690 -0.99705 -1.30023 1.89675 0.89193 -2.19427 2.93797 -0.14823 -0.95951 -3.07453 1.18701 1.15070 -0.96432 -2.98596 -3.07818 1.08998 -0.93166 0.08012 -3.06407 -3.12092 0.01807 0.47609 -2.66304 2.58862 -0.55051 -1.67788 1.46617 2.15817 0.04903 -2.06194 -0.98592 -3.09506 1.07715 0.00009 0.00001 -0.00018 0.00007 -0.00006 0.00007 -0.00001 -0.00008 0.00002 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00086 -0.00037 -0.00011 -0.00004 -0.00027 -0.00013 0.00039 -0.00031 0.00007 -0.00002 -0.00045 0.00002 0.00002 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 -0.00005 -0.00008 -0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00063 0.00002 -0.00067 0.00087 -0.00012 -0.00062 -0.00005 -0.00011 0.00019 -0.00047 0.00058 -0.00006 -0.00039 -0.00028 -0.00025 0.00053 0.00029 0.00021 -0.00004 0.00010 0.00016 -0.00018 0.00012 -0.00016 -0.00005 0.00003 0.00003 -0.00016 0.00006 0.00014 -0.00021 0.00019 -0.00015 0.00008 0.00009 0.00002 0.00010 -0.00025 -0.00012 0.00014 0.00007 0.00007 0.00005 0.00006 -0.00011 -0.00005 0.00006 0.00007 -0.00003 0.00007 -0.00013 0.00189 0.00252 0.00252 0.00086 0.00148 0.00148 0.00171 0.00233 0.00233 -0.00136 -0.00118 -0.00114 -0.00068 -0.00049 -0.00045 -0.00088 -0.00070 -0.00065 -0.00114 -0.00086 -0.00195 -0.00167 -0.00202 -0.00175 0.00127 0.00135 0.00118 0.00143 0.00151 0.00135 0.00200 0.00208 0.00191 -0.00062 -0.00029 -0.00084 -0.00096 -0.00063 -0.00118 -0.00087 -0.00054 -0.00109 -0.00202 -0.00257 -0.00153 -0.00208 -0.00190 -0.00245 0.00087 0.00060 0.00037 0.00010 0.00112 0.00085 -0.00037 -0.00046 -0.00051 -0.00039 -0.00048 -0.00053 -0.00062 -0.00071 -0.00077 -0.00005 -0.00067 0.00052 -0.00011 0.00129 0.00188 0.00144 0.00203 0.00156 0.00215 0.00215 0.00218 0.00225 0.00155 0.00158 0.00165 0.00028 -0.00014 -0.00009 0.00045 -0.00024 0.00044 -0.00011 -0.00030 0.00008 0.00009 -0.00001 0.00015 0.00003 0.00001 -0.00003 0.00003 0.00007 -0.00010 0.00007 0.00004 -0.00001 0.00003 0.00005 0.00004 0.00003 -0.00003 -0.00012 -0.00026 0.00011 0.00040 0.00010 -0.00028 0.00010 0.00001 -0.00023 -0.00007 0.00004 0.00012 0.00011 -0.00032 -0.00060 0.00017 0.00049 0.00014 -0.00018 -0.00006 -0.00002 0.00034 -0.00013 0.00006 -0.00012 0.00007 0.00001 -0.00003 -0.00014 0.00015 -0.00011 0.00006 0.00000 0.00003 -0.00003 0.00005 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0.00002 -0.00003 0.00051 -0.00023 -0.00057 0.00126 -0.00002 -0.00090 0.00005 -0.00009 -0.00005 -0.00056 0.00062 0.00006 -0.00028 -0.00059 -0.00085 0.00069 0.00077 0.00036 -0.00021 0.00004 0.00013 0.00016 -0.00002 -0.00009 -0.00017 0.00010 0.00005 -0.00017 -0.00009 0.00028 -0.00032 0.00025 -0.00015 0.00011 0.00006 0.00008 0.00000 -0.00010 -0.00003 0.00012 0.00001 0.00002 -0.00009 0.00008 0.00001 0.00019 0.00011 -0.00017 -0.00003 0.00004 -0.00015 0.00214 0.00279 0.00282 0.00080 0.00146 0.00149 0.00209 0.00274 0.00277 -0.00116 -0.00126 -0.00124 -0.00065 -0.00074 -0.00073 -0.00082 -0.00091 -0.00090 -0.00034 -0.00082 -0.00098 -0.00146 -0.00130 -0.00178 0.00137 0.00144 0.00138 0.00156 0.00164 0.00158 0.00252 0.00260 0.00254 0.00012 0.00044 -0.00076 -0.00015 0.00017 -0.00103 0.00008 0.00040 -0.00080 -0.00230 -0.00263 -0.00190 -0.00224 -0.00238 -0.00272 -0.00035 0.00013 -0.00082 -0.00034 0.00029 0.00077 -0.00123 -0.00133 -0.00149 -0.00121 -0.00131 -0.00147 -0.00123 -0.00133 -0.00149 -0.00040 -0.00037 -0.00006 -0.00004 0.00215 0.00213 0.00233 0.00231 0.00252 0.00250 0.00241 0.00224 0.00248 0.00243 0.00226 0.00250 3.53833 3.53096 2.33622 2.99654 2.94576 2.93223 2.90863 2.98520 2.84038 2.09207 2.95909 2.92048 2.09036 2.08927 2.57379 2.07379 2.88365 2.09309 2.09808 2.08757 2.08808 2.08783 2.86128 2.09411 2.08524 2.09380 1.94152 1.55196 2.03276 1.94367 1.96136 1.99715 1.56606 2.04538 1.92615 2.10739 1.86550 1.92258 1.91518 2.01688 1.95622 2.01297 1.99314 1.54694 1.93639 1.92149 1.90199 1.88945 1.93900 1.87455 2.35142 2.33335 1.59683 2.14669 2.03883 2.09624 1.95561 1.90385 1.93065 1.90803 1.91763 1.84462 1.92479 1.93001 1.94791 1.89149 1.88349 1.88438 2.10982 2.13453 2.03884 1.93654 1.95450 1.93581 1.88622 1.85947 1.88774 1.81894 -0.36117 -2.58030 -0.14554 -2.32565 1.73841 -2.18611 1.91697 -0.30216 0.89035 -1.20086 3.03062 2.59187 0.50065 -1.55105 -1.42435 2.76762 0.71592 -2.93785 0.14688 1.38289 -1.81557 -0.86518 2.21955 2.89604 -1.29535 0.80267 -1.11838 0.97341 3.07143 1.12078 -3.07061 -0.97260 -1.84403 2.17324 0.14423 0.28405 -1.98186 2.27231 2.49777 0.23186 -1.79716 -0.13635 3.06255 -2.01119 1.18771 2.08452 -0.99977 -1.30058 1.89688 0.89111 -2.19461 2.93826 -0.14746 -0.96073 -3.07586 1.18552 1.14950 -0.96563 -2.98743 -3.07941 1.08865 -0.93315 0.07973 -3.06444 -3.12098 0.01803 0.47824 -2.66091 2.59095 -0.54820 -1.67536 1.46867 2.16058 0.05127 -2.05947 -0.98349 -3.09280 1.07965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000025 0.006963 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119520e-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 4 4 5 5 5 6 7 7 7 9 9 10 10 10 11 11 11 12 13 13 13 6 6 8 5 7 8 11 6 9 14 8 10 15 16 12 17 12 18 19 20 21 22 13 23 24 25 1.8718 1.8688 1.2364 1.5855 1.5591 1.5515 1.539 1.58 1.503 1.107 1.5661 1.5454 1.1061 1.1056 1.362 1.0974 1.526 1.1077 1.1102 1.1047 1.105 1.1048 1.5141 1.1082 1.1034 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 5 5 5 7 7 8 4 4 4 6 6 9 1 1 1 2 2 5 4 4 4 10 10 15 3 3 4 5 5 12 7 7 7 12 12 18 4 4 4 20 20 21 9 9 10 12 12 12 23 23 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 7 8 11 8 11 11 6 9 14 9 14 14 2 5 8 5 8 8 10 15 16 15 16 16 4 6 6 12 17 17 12 18 19 18 19 19 20 21 22 21 22 22 10 13 13 23 24 25 24 25 25 111.2112 88.9341 116.501 111.2922 112.3788 114.4798 89.7253 117.1967 110.3631 120.7764 106.8499 110.1523 109.7475 115.5927 112.132 115.295 114.1545 88.6126 110.9591 110.0912 108.9686 108.2485 111.0977 107.4092 134.7362 133.6856 91.4887 123.006 116.8217 120.09 112.0665 109.0679 110.6266 109.3157 109.8691 105.6841 110.2828 110.5872 111.6087 108.3677 107.9155 107.9659 120.8888 122.2947 116.8164 110.9448 111.9783 110.9236 108.0745 106.5372 108.1682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 5 5 5 7 7 7 8 8 8 4 4 4 9 9 9 14 14 14 4 4 6 6 14 14 1 1 2 2 5 5 4 4 4 15 15 15 16 16 16 5 5 17 17 7 7 18 18 19 19 9 9 9 10 10 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 6 9 14 6 9 14 6 9 14 10 15 16 10 15 16 10 15 16 3 6 3 6 3 6 20 21 22 20 21 22 20 21 22 1 2 8 1 2 8 1 2 8 12 17 12 17 12 17 3 4 3 4 3 4 12 18 19 12 18 19 12 18 19 10 13 10 13 9 13 9 13 9 13 23 24 25 23 24 104.0949 -20.8533 -148.0018 -8.385 -133.3331 99.5183 -125.3745 109.6773 -17.4712 51.0799 -68.7324 173.7129 148.5401 28.7278 -88.8269 -81.5624 158.6252 41.0705 -168.3065 8.4627 79.2899 -103.941 -49.4968 127.2724 165.8526 -74.3007 45.9103 -64.1682 55.6785 175.8895 64.0714 -176.0819 -55.871 -105.6622 124.4927 8.3072 16.2833 -113.5617 130.2527 143.1068 13.2617 -102.9239 -7.6804 175.6219 -115.1236 68.1788 119.5706 -57.127 -74.4978 108.6758 51.1037 -125.7226 168.3332 -8.4932 -54.9757 -176.1578 68.0108 65.9303 -55.2517 -171.0831 -176.3667 62.4512 -53.3802 4.5906 -175.5583 -178.8156 1.0355 27.2779 -152.5811 148.317 -31.5419 -96.1356 84.0054 123.6538 2.809 -118.1407 -56.4893 -177.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.0123999999999 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851120 0.000000 3.361967 3.364838 0.000000 3.519146 3.526249 2.546485 0.000000 2.790377 2.778002 3.379736 1.576605 0.000000 1.739814 1.746931 2.517279 2.218610 1.553687 0.000000 4.050921 4.878642 3.256405 1.530858 2.609423 3.309131 0.000000 2.755657 2.758471 1.184975 1.552430 2.195465 1.559940 2.556341 0.000000 2.960931 3.906067 4.469925 2.605864 1.488123 2.573222 2.871587 3.338484 0.000000 4.619041 5.613618 4.677748 2.533039 2.916338 4.058784 1.534877 3.798495 2.481325 0.000000 4.867950 4.072280 3.244408 1.515853 2.593327 3.311942 2.543775 2.545150 3.746418 3.366059 0.000000 3.884201 5.125791 4.998458 2.946497 2.480524 3.628711 2.508277 3.962354 1.341544 1.507323 4.029087 0.000000 4.788369 6.367815 6.355519 4.430375 3.871268 4.911428 3.793281 5.365978 2.488370 2.548356 5.485662 1.493040 0.000000 3.619257 2.760450 4.077503 2.246651 1.113123 2.229711 3.441695 2.939931 2.130110 3.580027 2.635814 3.139246 4.437465 0.000000 3.597294 4.988651 3.050523 2.179287 3.031990 3.303236 1.110487 2.560316 3.127551 2.166891 3.431857 2.799427 3.896668 4.046321 0.000000 5.020731 5.632049 3.538732 2.179333 3.546670 4.182725 1.106921 3.121481 3.937186 2.180576 2.619704 3.467830 4.647244 4.241522 1.765374 0.000000 2.897764 3.942899 5.126904 3.558289 2.183620 2.895312 3.922360 4.024312 1.088755 3.492561 4.670236 2.135494 2.755979 2.580685 4.039206 5.004922 0.000000 5.301252 6.608345 5.356073 3.487813 3.964349 4.978088 2.171542 4.618462 3.366270 1.107828 4.298245 2.168857 2.628293 4.678477 2.473339 2.503199 4.276079 0.000000 5.417299 5.948833 5.229590 2.834554 3.233985 4.586883 2.183759 4.316026 2.973688 1.110157 3.168392 2.144269 3.074693 3.577050 3.091143 2.508454 3.963579 1.767905 0.000000 5.485622 4.765923 3.192100 2.173884 3.540995 4.012419 2.820934 2.873505 4.659283 3.880116 1.098683 4.795031 6.224326 3.706051 3.609528 2.479529 5.625555 4.634694 3.717855 0.000000 5.541870 4.835344 4.288128 2.167084 2.963043 4.051586 2.806980 3.501440 3.820520 3.146726 1.097877 3.892443 5.236786 2.816331 3.863602 2.821637 4.763920 4.053280 2.600406 1.770420 0.000000 4.986863 3.540566 3.425715 2.185091 2.781989 3.278777 3.508394 2.768913 4.132056 4.287062 1.097942 4.694636 6.157062 2.488681 4.294031 3.685217 4.889557 5.287101 4.066602 1.765280 1.767856 0.000000 5.810581 7.156532 7.098365 4.963012 4.531225 5.748095 4.247840 6.096854 3.257900 2.783731 5.794645 2.155676 1.098483 4.941454 4.534857 4.934387 3.595383 2.698229 2.969956 6.507187 5.345692 6.509500 0.000000 4.777128 6.357363 6.844910 5.013975 4.131369 5.070602 4.627424 5.811806 2.647577 3.499848 6.094476 2.168514 1.098665 4.583270 4.684068 5.569542 2.458726 3.709974 3.963547 6.932556 5.879825 6.621505 1.766662 0.000000 4.905515 6.871423 6.476584 4.849217 4.480602 5.296272 3.966852 5.619297 3.166809 2.891234 6.030183 2.148068 1.100078 5.217742 3.798810 4.757337 3.435518 2.621047 3.639832 6.644286 5.886088 6.781882 1.771615 1.765141 0.000000 0.9002452 0.5273650 0.4271085 -9.93352 -9.92783 -9.91418 -9.91181 -9.90944 -9.90068 -9.89833 -9.89251 -9.19399 -9.19339 -7.01957 -7.01895 -7.00583 -7.00530 -7.00518 -7.00460 -1.01887 -0.87405 -0.79737 -0.77076 -0.74503 -0.70332 -0.66130 -0.64640 -0.59404 -0.56992 -0.53932 -0.47857 -0.45967 -0.45816 -0.45480 -0.42852 -0.41273 -0.40433 -0.39660 -0.38970 -0.38753 -0.37157 -0.35702 -0.35308 -0.34826 -0.33983 -0.32717 -0.31635 -0.31002 -0.29621 -0.28146 -0.27725 -0.26742 -0.26583 -0.22017 -0.21063 -0.09410 -0.02385 -0.00121 0.04585 0.06580 0.08149 0.08717 0.09509 0.10546 0.11807 0.11973 0.12850 0.13853 0.14330 0.14645 0.15499 0.15877 0.16342 0.17865 0.18368 0.19035 0.20161 0.20720 0.21129 0.22953 0.24475 0.25189 0.27157 0.27653 0.29009 0.30533 0.31610 0.32001 0.33440 0.35290 0.36335 0.37364 0.37655 0.39484 0.39811 0.40386 0.42658 0.43307 0.44135 0.45948 0.46547 0.49021 0.49503 0.51714 0.53124 0.53656 0.54286 0.57392 0.59535 0.60238 0.61801 0.63599 0.64672 0.68311 0.69575 0.70650 0.71235 0.73450 0.76567 0.77073 0.78953 0.81071 0.84307 0.88540 0.90961 0.92618 0.95299 0.96857 0.98729 1.00259 1.02790 1.05059 1.08055 1.08620 1.09505 1.11538 1.12237 1.12585 1.15444 1.17624 1.24672 1.28173 1.30703 1.33999 1.42698 1.48595 1.67734 5.87952 5.88624 5.89332 5.90649 5.91843 5.93486 8.71090 8.85789 22.36948 22.45744 22.52762 22.57333 22.61446 22.62761 22.66899 22.68162 22.71376 22.76121 41.51109 217.60199 217.77179 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 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2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74383 1.22402 0.97454 1.01022 1.08928 0.91594 1.80284 1.79125 1.79457 0.22678 0.22804 0.22754 0.93064 0.78013 0.82440 0.90764 0.66871 0.73551 0.74383 1.22402 0.97441 1.01067 1.08698 0.91309 1.79237 1.80114 1.79513 0.22785 0.22718 0.22777 0.79517 0.90629 0.82884 0.68984 0.89554 0.74614 1.13248 0.85914 0.98414 0.81911 1.10984 1.27178 1.02106 0.25158 0.37089 0.25223 1.17435 0.81383 0.72967 0.51174 0.85835 0.87129 0.86188 0.01140 -0.02082 -0.09269 1.17430 0.81397 0.72499 0.55692 0.86428 0.85619 0.91287 0.01461 0.01333 0.21164 1.17455 0.81350 0.72013 0.92703 0.86484 0.84677 0.83525 0.18927 0.15860 0.16054 1.17427 0.81415 0.72300 0.65982 0.85052 0.92743 0.89206 0.06630 0.24471 0.14328 1.17466 0.81363 0.79565 0.29165 0.83551 0.87443 0.74852 0.11648 0.03824 0.12263 1.17433 0.81404 0.74270 0.54092 0.88835 0.92388 0.82184 0.11510 0.21893 0.22039 1.17424 0.81416 0.72179 0.66771 0.88390 0.88580 0.91600 0.15581 0.11513 0.23179 1.17420 0.81423 0.72639 0.71799 0.93089 0.89358 0.90696 0.24344 0.18171 0.20444 1.17442 0.81404 0.75773 0.34818 0.90675 0.88399 0.78350 -0.10870 -0.18321 0.12195 1.17417 0.81429 0.72551 0.73403 0.89801 0.92277 0.92604 0.18115 0.23224 0.23882 0.50747 0.19769 0.51179 0.25645 0.51297 0.26387 0.51840 0.21476 0.51231 0.26111 0.51006 0.26723 0.51137 0.25165 0.51221 0.25759 0.51324 0.25227 0.51164 0.26194 0.51288 0.25143 0.51009 0.25934 -4.0322 1.4573 1.4381 4.5222 -95.5146 -89.8164 -91.6994 0.1614 5.1378 1.3527 -3.1711 2.5271 0.6441 0.1614 5.1378 1.3527 -80.2749 68.7772 -14.6825 -23.3970 19.1346 2.1043 -20.4664 20.7687 -2.5787 5.2921 -2074.5557 -1151.9178 -516.7081 89.6443 -44.3233 111.6488 -1.9303 -66.0097 5.3565 -543.7963 -443.1209 -280.7956 10.9321 -26.5404 24.1924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059368 0.000000 3.569938 3.454749 0.000000 3.532388 3.744812 2.576061 0.000000 2.924929 2.917539 3.425443 1.585477 0.000000 1.871805 1.868775 2.579968 2.232976 1.580019 0.000000 3.782596 4.992286 3.366710 1.559092 2.594843 3.211795 0.000000 2.857488 2.887960 1.236378 1.551505 2.197587 1.566128 2.568011 0.000000 3.209841 4.021656 4.701951 2.636461 1.502983 2.680611 2.883383 3.474631 0.000000 4.496590 5.783990 4.822000 2.557845 2.966332 4.059738 1.545361 3.858545 2.513502 0.000000 5.009765 4.532200 3.239685 1.539034 2.657062 3.470111 2.574199 2.598977 3.698732 3.283811 0.000000 3.993977 5.270324 5.266424 2.986467 2.518802 3.713143 2.547254 4.114685 1.362041 1.525953 3.927799 0.000000 5.000617 6.507547 6.732441 4.497796 3.921984 5.048991 3.885176 5.590078 2.520197 2.589550 5.358016 1.514123 0.000000 3.764919 2.789130 3.909048 2.227278 1.107038 2.176241 3.489044 2.790455 2.151963 3.740574 2.703527 3.233253 4.521902 0.000000 3.101125 4.932053 3.307358 2.199808 2.909234 3.075673 1.106142 2.607190 3.073480 2.163849 3.497653 2.822754 4.021428 3.958218 0.000000 4.670661 5.755127 3.506722 2.184879 3.544101 4.055343 1.105594 3.046417 3.955311 2.200111 2.673394 3.508372 4.739272 4.318493 1.782605 0.000000 3.404463 4.073588 5.457949 3.621533 2.225260 3.113006 3.956295 4.241842 1.097426 3.516990 4.640843 2.135018 2.741256 2.568382 4.019508 5.040568 0.000000 5.004935 6.697473 5.514509 3.511848 3.970163 4.901052 2.175656 4.661532 3.354793 1.107665 4.252192 2.161858 2.672777 4.811708 2.454503 2.544598 4.249886 0.000000 5.423668 6.273645 5.294237 2.878783 3.401005 4.692703 2.197640 4.367979 3.080675 1.110249 3.056648 2.170899 3.051366 3.907488 3.090536 2.512891 4.050611 1.767619 0.000000 5.545967 5.187708 3.132025 2.183521 3.585012 4.119705 2.859793 2.892521 4.635257 3.804594 1.104712 4.726277 6.142329 3.738601 3.726991 2.528452 5.626331 4.604790 3.569666 0.000000 5.636579 5.317320 4.291887 2.187600 3.038490 4.200685 2.796974 3.547632 3.696701 2.976916 1.104984 3.666635 4.938970 3.017765 3.860619 2.884353 4.634584 3.927397 2.406549 1.791840 0.000000 5.284383 4.119718 3.418411 2.200381 2.842634 3.523883 3.540722 2.850148 4.067455 4.208078 1.104838 4.578167 5.997302 2.482862 4.360098 3.737980 4.842122 5.238610 3.968733 1.786605 1.787397 0.000000 6.004765 7.283456 7.374466 4.973483 4.555269 5.851181 4.338111 6.245573 3.267451 2.850003 5.559538 2.172600 1.108165 5.014460 4.680685 5.035600 3.547014 2.858726 2.924397 6.317130 4.934763 6.217734 0.000000 5.081132 6.444644 7.211132 5.060666 4.157442 5.210226 4.692368 6.022375 2.658418 3.539285 5.960862 2.181912 1.103447 4.624448 4.755404 5.639145 2.413396 3.739847 3.985222 6.844236 5.591355 6.448220 1.790078 0.000000 5.097708 7.057861 7.006432 4.982466 4.570881 5.480745 4.084972 5.949088 3.236852 2.888046 5.974488 2.172213 1.108007 5.329246 3.991268 4.859862 3.486507 2.562957 3.538062 6.637574 5.629560 6.716521 1.776147 1.791011 0.000000 0.8554689 0.4935760 0.4081613 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5657 LenP2D= 18821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.63D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1382.46140255619 -1382.43657230505 0.024830251136 -1382.66626634202 -0.229694036975 -1382.68262155526 -0.016355213235 -1382.75674888279 -0.074127327526 -1382.75811925459 -0.001370371805 -1382.75821923621 -0.000099981615 -1382.75824289339 -0.000023657189 -1382.75824433465 -0.000001441256 -1382.75842811733 -0.000183782676 -1382.75842825835 -0.000000141025 -1382.75842813998 0.000000118373 -1382.75842847611 -0.000000336130 -1382.75842849265 -0.000000016541 -1382.75842849301 -0.000000000359 -1382.75842849314 -0.000000000131 -1382.75842849315 -0.000000000012 -1382.75842849 17 1.378837014585e+03 -5.373023850776e+03 1.556693917059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58638349e+00 5.73328877e-01 5.65777206e-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 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010232658 -0.041648538 -0.040805722 0.042719184 -0.010150615 0.037575112 0.059352792 0.031870018 -0.054531031 0.006327505 0.000602829 -0.000883709 -0.004236807 0.005811031 0.006318724 -0.013839160 0.031575788 0.003858335 -0.003363250 0.005840116 -0.012652210 -0.058265527 -0.028002839 0.053065938 0.008452657 -0.004638680 0.005206890 -0.002041511 0.007625291 0.000108936 0.001378277 0.010988049 0.006436680 -0.013426390 0.001970477 -0.002871594 -0.006185462 -0.009022962 -0.000101568 0.004189094 -0.000140095 -0.005366813 -0.002013383 -0.000545209 0.001999369 0.001581939 0.000112309 0.001560622 -0.004687790 -0.005254291 0.001034693 0.000133315 -0.001832918 0.000508763 0.000126604 0.001541465 -0.000293852 0.001245429 0.002846544 -0.003394130 -0.005077287 0.001082961 0.002524736 0.003153373 -0.002616477 0.003151753 -0.004445881 0.004030006 0.000984880 0.001315253 -0.003538489 0.001897328 -0.002160316 0.001494229 -0.005332128 0.059352792 0.017828632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.78024767420 -1382.78036152199 -0.000113847797 -1382.78036056172 0.000000960280 -1382.78036230522 -0.000001743506 -1382.78052913434 -0.000166829115 -1382.78052910218 0.000000032158 -1382.78052921153 -0.000000109356 -1382.78052945710 -0.000000245569 -1382.78052949354 -0.000000036438 -1382.78052949431 -0.000000000770 -1382.78052949436 -0.000000000053 -1382.78052949439 -0.000000000024 -1382.78052949440 -0.000000000014 -1382.78052949 13 1.377855938308e+03 -5.318873579778e+03 1.530239859422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 -100.712081 -100.710065 -18.794741 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-0.09742 -0.20325 0.26595 -0.48411 0.09660 -0.08167 0.09147 0.15607 0.08227 -0.01864 0.30986 0.10831 0.33109 -0.05655 0.38359 -1.08614 -0.51331 -0.93643 -0.25492 0.18900 0.10610 0.17535 -0.04954 -0.58685 -0.43910 0.21634 2.10184 0.47615 0.28252 0.29468 0.58692 0.07444 -0.15237 -0.29335 0.39077 0.25722 -0.04311 0.11842 -0.02482 -0.00554 0.00783 -0.02444 0.03008 0.01790 -0.00731 -0.01621 -0.05042 -0.04981 0.04250 0.02643 0.03111 -0.02669 -0.11186 0.01105 0.05471 0.00662 -0.02646 -0.00012 -0.00300 -0.01017 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74386 1.22398 0.97483 1.01084 1.09275 0.91828 1.80243 1.79493 1.78933 0.22727 0.22814 0.22859 0.92004 0.82136 0.74990 0.93688 0.80195 0.69117 0.74386 1.22399 0.97475 1.01098 1.09089 0.91696 1.79247 1.79889 1.79548 0.22834 0.22778 0.22813 0.79000 0.87255 0.82827 0.75286 0.87865 0.80532 1.13258 0.85906 0.98822 0.84323 1.12000 1.26775 0.97078 0.25821 0.37120 0.30007 1.17440 0.81385 0.72837 0.53671 0.84926 0.86091 0.85844 -0.00369 -0.00193 -0.04190 1.17435 0.81396 0.72666 0.58491 0.86065 0.84553 0.90930 0.02862 0.04622 0.14339 1.17493 0.81340 0.72863 0.96072 0.83089 0.80198 0.75618 0.17755 0.12306 0.16634 1.17430 0.81416 0.72371 0.65830 0.84210 0.93338 0.88080 0.06616 0.24824 0.13666 1.17475 0.81365 0.79853 0.32049 0.85811 0.87043 0.69058 0.09079 0.02086 0.14824 1.17437 0.81409 0.74449 0.54578 0.87808 0.91049 0.82137 0.09999 0.19664 0.22853 1.17426 0.81417 0.72178 0.66811 0.87856 0.88383 0.91303 0.13990 0.12633 0.22283 1.17423 0.81427 0.72505 0.72307 0.93117 0.88489 0.89882 0.23792 0.17790 0.19744 1.17448 0.81407 0.75806 0.37353 0.90246 0.86612 0.77504 -0.11010 -0.13020 0.11494 1.17421 0.81432 0.72423 0.74128 0.88575 0.91931 0.92387 0.17213 0.22793 0.23908 0.50875 0.21269 0.51201 0.24905 0.51256 0.26393 0.51453 0.24155 0.51123 0.26428 0.51007 0.26557 0.50792 0.25352 0.50950 0.26173 0.50997 0.26097 0.50724 0.26940 0.51047 0.25590 0.50705 0.26451 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 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H 0.043479 0.039848 -0.111103 0.225574 -0.133600 -0.533683 -0.477801 0.213561 -0.413839 -0.542800 -0.764756 0.461610 -0.822098 0.278557 0.238935 0.223512 0.243926 0.224494 0.224356 0.238559 0.228776 0.229064 0.223360 0.233626 0.228442 0.00000 -1.89262084e+00 6.13563776e-01 5.54259554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8106 1.5595 1.4088 5.2496 -97.4351 -91.3430 -90.5634 -0.3632 4.7040 0.4900 -4.3213 1.7708 2.5504 -0.3632 4.7040 0.4900 -105.4672 72.2641 0.5017 -31.1654 15.3566 7.6798 -21.1989 22.0620 5.0394 5.4737 -2222.1418 -1184.7004 -553.9011 98.8451 -8.4190 130.3733 -26.0659 -31.9276 -16.7124 -576.6080 -462.0304 -288.5529 3.0664 -13.6569 35.3595 0 -1382.7805295 4.133E-9 6.631E-5 -3.2127754,1.3165822,1.8961932,-0.2700311,3.4973141,0.3643295 C01 [X(C10H12Cl2O1)] -1.8926208 0.6135638 0.5542596 @ -0.000024147 -0.000037234 -0.000084488 0.000003732 -0.000036914 -0.000004639 -0.000144094 -0.000058672 0.000099233 -0.000162398 0.000160433 -0.000111719 0.000113551 -0.000159015 -0.000046588 -0.000036725 0.000187720 0.000212376 0.000058935 -0.000013579 0.000069435 0.000228222 -0.000070108 -0.000110184 -0.000081894 -0.000007863 -0.000024472 -0.000059588 0.000021924 -0.000019599 0.000008482 -0.000018350 0.000008203 0.000037420 -0.000028631 -0.000017836 0.000006493 0.000021617 -0.000010838 -0.000016829 0.000027806 0.000033094 0.000016718 0.000001100 -0.000000352 -0.000005185 0.000005779 -0.000008696 0.000023330 0.000002969 -0.000008807 0.000006675 0.000007349 0.000025278 0.000017257 0.000003587 0.000007549 0.000003872 -0.000002782 0.000001551 0.000017003 -0.000002199 0.000006123 0.000000004 0.000002150 0.000005171 -0.000014181 -0.000004855 -0.000012437 -0.000011733 -0.000001639 -0.000007613 0.000015079 -0.000000594 0.000000254 207.0123999999999 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179122 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9922.inp" -scrdir="/scratch/" chk=000179122-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 000179122 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 35 35 16 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 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 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 (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| 0.000292 0.000081 0.037289 0.015450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.801823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.9972160112 170 384 170 57 57 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 25 25 25 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 0 207.0123999999999 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059368 0.000000 3.569938 3.454750 0.000000 3.532388 3.744812 2.576060 0.000000 2.924929 2.917540 3.425443 1.585477 0.000000 1.871805 1.868776 2.579968 2.232975 1.580020 0.000000 3.782596 4.992287 3.366711 1.559092 2.594844 3.211794 0.000000 2.857489 2.887960 1.236378 1.551504 2.197587 1.566128 2.568012 0.000000 3.209841 4.021657 4.701952 2.636461 1.502982 2.680611 2.883383 3.474631 0.000000 4.496590 5.783990 4.822000 2.557845 2.966332 4.059737 1.545361 3.858545 2.513502 0.000000 5.009765 4.532201 3.239685 1.539033 2.657061 3.470110 2.574199 2.598977 3.698731 3.283810 0.000000 3.993977 5.270325 5.266425 2.986468 2.518802 3.713143 2.547255 4.114686 1.362042 1.525953 3.927798 0.000000 5.000617 6.507547 6.732440 4.497796 3.921983 5.048990 3.885176 5.590078 2.520197 2.589549 5.358015 1.514122 0.000000 3.764919 2.789130 3.909048 2.227278 1.107038 2.176241 3.489044 2.790455 2.151963 3.740574 2.703526 3.233253 4.521902 0.000000 3.101125 4.932053 3.307358 2.199807 2.909233 3.075672 1.106142 2.607190 3.073480 2.163849 3.497652 2.822755 4.021427 3.958218 0.000000 4.670661 5.755127 3.506722 2.184879 3.544101 4.055342 1.105594 3.046417 3.955312 2.200111 2.673393 3.508372 4.739271 4.318493 1.782606 0.000000 3.404463 4.073588 5.457949 3.621533 2.225260 3.113006 3.956295 4.241842 1.097426 3.516990 4.640843 2.135018 2.741256 2.568382 4.019508 5.040568 0.000000 5.004935 6.697474 5.514509 3.511848 3.970163 4.901051 2.175656 4.661533 3.354793 1.107665 4.252192 2.161858 2.672776 4.811708 2.454503 2.544598 4.249886 0.000000 5.423667 6.273645 5.294237 2.878783 3.401005 4.692702 2.197640 4.367979 3.080675 1.110249 3.056648 2.170899 3.051365 3.907488 3.090535 2.512891 4.050611 1.767619 0.000000 5.545967 5.187708 3.132024 2.183521 3.585012 4.119705 2.859793 2.892521 4.635257 3.804594 1.104712 4.726278 6.142328 3.738601 3.726991 2.528452 5.626331 4.604791 3.569666 0.000000 5.636580 5.317320 4.291887 2.187601 3.038490 4.200685 2.796975 3.547632 3.696701 2.976916 1.104984 3.666635 4.938970 3.017765 3.860619 2.884353 4.634585 3.927397 2.406550 1.791840 0.000000 5.284383 4.119718 3.418411 2.200381 2.842634 3.523882 3.540722 2.850148 4.067455 4.208078 1.104838 4.578167 5.997302 2.482862 4.360098 3.737979 4.842122 5.238611 3.968733 1.786605 1.787397 0.000000 6.004766 7.283457 7.374467 4.973484 4.555269 5.851181 4.338112 6.245574 3.267451 2.850003 5.559537 2.172600 1.108165 5.014460 4.680685 5.035600 3.547014 2.858726 2.924397 6.317130 4.934764 6.217734 0.000000 5.081131 6.444644 7.211132 5.060666 4.157441 5.210225 4.692368 6.022374 2.658417 3.539284 5.960861 2.181911 1.103447 4.624447 4.755403 5.639145 2.413396 3.739846 3.985221 6.844235 5.591354 6.448220 1.790078 0.000000 5.097708 7.057861 7.006433 4.982466 4.570881 5.480745 4.084973 5.949089 3.236853 2.888046 5.974488 2.172212 1.108006 5.329246 3.991268 4.859862 3.486507 2.562957 3.538061 6.637574 5.629561 6.716521 1.776147 1.791010 0.000000 C10H12Cl2O 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 0 207.0123999999999 AuxInfo=1/0/N:13,11,10,7,9,12,5,8,4,6,1,2,3/E:(11,12)/CRV:5.3,6.3,8.3,13.1/rA:25ClClO1CCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;s4;s1s2s5;s4;s3s4s6;s5;s7;s4;s9s10;s12;s5;s7;s7;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8554688 0.4935760 0.4081613 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= 6105 NPrTT= 29710 LenC2= 5657 LenP2D= 18821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.63D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1382.49149849001 -1382.09845823674 0.393040253267 -1382.59388222411 -0.495423987373 -1382.73585640210 -0.141974177984 -1382.76972181882 -0.033865416719 -1382.77999943527 -0.010277616459 -1382.78027666599 -0.000277230716 -1382.78033697195 -0.000060305958 -1382.78035031093 -0.000013338988 -1382.78035301687 -0.000002705936 -1382.78050476814 -0.000151751273 -1382.78050509360 -0.000000325459 -1382.78050493311 0.000000160494 -1382.78050514533 -0.000000212225 -1382.78050515872 -0.000000013385 -1382.78050515922 -0.000000000497 -1382.78050515927 -0.000000000059 -1382.78050515928 -0.000000000009 -1382.78050515925 0.000000000030 -1382.78050516 19 1.377856002182e+03 -5.318873612804e+03 1.530239889452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.26D-15 1.28D-09 XBig12= 2.12D+02 6.44D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.26D-15 1.28D-09 XBig12= 6.89D+01 1.74D+00. 75 vectors produced by pass 2 Test12= 8.26D-15 1.28D-09 XBig12= 2.35D-01 7.69D-02. 75 vectors produced by pass 3 Test12= 8.26D-15 1.28D-09 XBig12= 2.84D-04 3.11D-03. 48 vectors produced by pass 4 Test12= 8.26D-15 1.28D-09 XBig12= 6.38D-08 2.89D-05. 3 vectors produced by pass 5 Test12= 8.26D-15 1.28D-09 XBig12= 7.54D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.28D-09 XBig12= 1.71D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.198 0.238 120.374 10.186 0.885 102.924 255.082 4.565 203.501 30.038 3.465 193.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.500S Sun Oct 8 06:41:14 2017 -100.71207 -100.71007 -18.79474 -10.02742 -10.01544 -9.94494 -9.94014 -9.92459 -9.91842 -9.91560 -9.90864 -9.90735 -9.90060 -9.19059 -9.18870 -7.01669 -7.01471 -7.00292 -7.00207 -7.00096 -7.00030 -0.99039 -0.84298 -0.78476 -0.75014 -0.74314 -0.70278 -0.66134 -0.64973 -0.59603 -0.57148 -0.54196 -0.47775 -0.45780 -0.45220 -0.44490 -0.42656 -0.41114 -0.39977 -0.39135 -0.38561 -0.37934 -0.36837 -0.35875 -0.35448 -0.34372 -0.34125 -0.32739 -0.31934 -0.30090 -0.29869 -0.28134 -0.27568 -0.26971 -0.26527 -0.22798 -0.21634 -0.11510 -0.06057 -0.02721 0.00896 0.06231 0.07584 0.08120 0.08987 0.09696 0.11118 0.11613 0.11936 0.12767 0.13596 0.14215 0.15075 0.15285 0.15717 0.17109 0.18702 0.19008 0.19691 0.19725 0.20226 0.22469 0.23365 0.24082 0.25756 0.27157 0.27944 0.29209 0.30537 0.31686 0.33711 0.34133 0.34555 0.35403 0.36751 0.37875 0.38649 0.41030 0.41188 0.41771 0.42966 0.44746 0.45685 0.48032 0.48102 0.50256 0.51691 0.52169 0.52588 0.55396 0.58188 0.59214 0.61094 0.63211 0.64474 0.65675 0.68876 0.71027 0.71568 0.74604 0.76297 0.77807 0.79277 0.81185 0.83444 0.86726 0.89441 0.92366 0.95237 0.96562 0.96901 0.98381 1.00421 1.04453 1.06563 1.07877 1.08708 1.10079 1.11353 1.12076 1.12838 1.16320 1.23469 1.25992 1.29006 1.30803 1.43421 1.47312 1.67881 5.87801 5.88885 5.90245 5.90931 5.91712 5.92825 8.67195 8.76815 22.35582 22.45180 22.51161 22.55536 22.60891 22.61566 22.64598 22.67132 22.69656 22.73679 41.50787 217.55070 217.65918 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 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H 0.043433 0.039859 -0.111071 0.225681 -0.133855 -0.533539 -0.478108 0.213418 -0.413800 -0.542672 -0.764656 0.461697 -0.822134 0.278603 0.238985 0.223597 0.243934 0.224476 0.224336 0.238544 0.228770 0.229052 0.223367 0.233638 0.228446 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 O C C C C C C C C C C 0.043433 0.039859 -0.111071 0.225681 0.144748 -0.533539 -0.015527 0.213418 -0.169866 -0.093860 -0.068289 0.461697 -0.136683 0.00000 1.94695058e+00 2.78466154e-01 -6.30697835e-01 1.49198097e+02 2.38270636e-01 1.20373534e+02 1.01864570e+01 8.84769960e-01 1.02923559e+02 -13.3505 -9.9376 -0.0023 -0.0018 0.0013 7.9870 36.1559 80.8335 106.5340 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 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 35.7221 80.8216 106.5160 128.4974 169.1612 178.2916 185.0460 192.9215 218.4519 220.3403 243.6413 291.4390 320.2977 325.5312 367.1530 426.0424 450.8599 508.4027 569.5512 614.4789 675.4013 702.5248 715.5013 758.9889 768.0331 841.3206 856.7652 907.6207 941.2751 946.6985 971.9574 993.7445 1020.6757 1034.1383 1042.9022 1076.0091 1106.4163 1138.4250 1172.6463 1182.5502 1205.8586 1225.9273 1255.5577 1307.4797 1312.4229 1333.8270 1363.4962 1385.5860 1396.5955 1455.0860 1460.6140 1464.3099 1469.3863 1470.2508 1478.4760 1687.6572 1723.4834 2961.6320 2967.2330 2982.2788 2997.2464 3003.5790 3021.8904 3034.4710 3060.3600 3078.8810 3084.5364 3084.8998 3119.2909 4.8556 4.6002 6.1778 4.3107 1.2528 1.6131 1.8977 8.2649 4.2799 3.3672 3.8087 3.3059 2.7028 3.3946 5.2053 2.2047 3.5426 3.8344 6.0659 4.8470 5.6864 4.1270 4.8542 2.5392 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