Gaussian 09 GINC-KIMIK2064 CBGUSER 000260186 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19970.inp" -scrdir="/scratch/" chk=000260186.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 000260186 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 12 10 14 5 9 19 6 7 8 20 21 22 23 24 25 26 27 28 10 12 11 13 15 14 14 16 17 29 18 30 18 31 32 1.7089 1.2149 1.2138 1.5093 1.3685 1.037 1.5338 1.5348 1.5478 1.0963 1.0961 1.0963 1.0986 1.0966 1.096 1.096 1.0973 1.0961 1.5463 1.3664 1.4787 1.4042 1.4017 1.47 1.5059 1.3969 1.3997 1.0937 1.4013 1.0954 1.3968 1.0902 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 5 5 9 4 4 4 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 4 4 10 2 2 9 10 10 13 1 1 9 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 19 19 6 7 8 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 12 12 9 11 11 13 15 15 9 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 131.438 113.6973 114.7054 109.6147 110.9116 104.882 113.2 108.5546 109.318 113.3055 110.9156 111.8263 106.7066 106.2761 107.457 112.6264 112.2572 112.224 106.8935 105.9865 106.3899 112.5918 110.1788 112.406 106.5201 107.9317 106.8812 110.3231 131.7872 117.8729 118.6843 123.0346 118.2787 120.72 119.2314 120.048 123.837 111.5891 124.5632 120.8258 119.8981 119.2745 122.8945 120.1193 116.9852 119.8419 119.5032 120.6549 119.9709 119.2106 120.8183 120.0587 119.7897 120.1515 120.1814 119.7081 120.1104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 9 9 9 19 19 19 5 5 19 19 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 4 4 12 12 4 4 10 10 2 2 9 9 10 10 15 15 10 10 13 13 1 1 9 9 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 31 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 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 9 9 9 9 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 8 6 7 8 10 12 10 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 1 14 1 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -56.2637 69.4592 -172.6385 118.8201 -115.457 2.4454 168.2541 -13.3047 -6.7906 171.6506 58.696 178.6777 -61.3875 -65.7057 54.276 174.2108 172.7262 -67.292 52.6427 -0.9242 -121.638 118.5886 122.7689 2.0552 -117.7183 -116.0928 123.1934 3.42 59.7113 178.4647 -62.4466 -57.3914 61.3621 -179.5493 178.6912 -62.5553 56.5333 8.3454 -171.0968 -170.3398 10.218 -6.253 175.0407 172.0933 -6.613 173.7921 -5.9172 -6.7915 173.4992 -0.3688 -179.9147 179.3381 -0.2078 -179.9332 0.1504 0.3556 -179.5609 1.0274 -179.3354 179.8717 -0.4911 -176.0742 4.278 3.4745 -176.1733 -0.071 179.76 -179.6239 0.207 -0.2248 179.8717 179.6907 -0.2128 0.2022 -179.915 -179.626 0.2567 -0.0538 -179.9361 179.8493 -0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8834 LenP2D= 28682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.64D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00131 0.00245 0.00282 0.00609 0.00963 0.01267 0.01567 0.01622 0.01792 0.01934 0.02070 0.02081 0.02092 0.02103 0.02108 0.02110 0.02164 0.04016 0.04471 0.04691 0.05284 0.05373 0.05409 0.05444 0.05565 0.05631 0.05736 0.06210 0.07855 0.14892 0.15095 0.15853 0.15911 0.15986 0.15998 0.16000 0.16001 0.16001 0.16004 0.16018 0.16026 0.16095 0.16179 0.16323 0.19101 0.21858 0.22028 0.22600 0.23485 0.24508 0.24797 0.24997 0.25002 0.25323 0.26009 0.27922 0.28426 0.29273 0.29991 0.30796 0.31981 0.33404 0.33852 0.33996 0.34005 0.34055 0.34114 0.34120 0.34137 0.34154 0.34195 0.34384 0.34571 0.34712 0.34794 0.37177 0.39785 0.40767 0.41639 0.41751 0.45028 0.45560 0.45921 0.46774 0.49266 0.51586 0.80763 0.91291 0.97937 RFO step: Lambda=-1.42836716D-07. 1 2 3 0.00148511 0.00000237 0.00000000 0.00000613 0.00000609 0.00000609 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A52 A53 A54 A55 A56 A57 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 D80 D81 3.44541 2.40677 2.41045 2.83676 2.58796 1.95806 2.93233 2.93264 2.93897 2.07850 2.08846 2.08824 2.08816 2.07855 2.08869 2.08983 2.08394 2.08992 2.91277 2.64534 2.78660 2.68098 2.68032 2.77502 2.84344 2.66841 2.66286 2.06782 2.66936 2.06743 2.67888 2.06897 2.06977 2.40119 1.97941 1.90250 1.94307 1.94503 1.81965 1.96212 1.89387 1.89321 1.95367 1.90779 1.92524 1.88991 1.89626 1.88956 1.92456 1.95459 1.90795 1.89634 1.88954 1.88944 1.94099 1.91384 1.94147 1.88340 1.89928 1.88302 1.89649 2.34277 2.04392 2.05963 2.12785 2.09571 2.09426 2.09013 2.09880 2.15618 1.96003 2.16698 2.11195 2.08936 2.08187 2.14187 2.08779 2.05352 2.09127 2.07134 2.12057 2.09428 2.06165 2.12726 2.09286 2.09543 2.09490 2.09979 2.09127 2.09212 -1.08011 1.12578 -3.11868 2.04482 -2.03247 0.00626 3.12050 -0.02298 -0.00492 3.13477 1.13885 -3.05055 -0.97483 -1.05761 1.03617 3.11189 3.13163 -1.05777 1.01795 0.96716 -1.14676 3.04253 -3.12063 1.04864 -1.04525 -1.02630 -3.14022 1.04908 1.05764 3.13927 -1.06246 -1.01478 1.06684 -3.13488 3.13201 -1.06955 1.01191 0.00444 -3.13612 -3.13562 0.00700 -0.00878 3.13446 3.13079 -0.00915 -3.14111 -0.00117 -0.00059 3.13935 -0.00396 3.13954 3.13930 -0.00039 -3.13952 0.00145 0.00041 3.14139 0.00562 -3.13527 -3.13746 0.00484 -3.13873 0.00218 0.00096 -3.14132 0.00006 3.14097 -3.13966 0.00126 -0.00011 3.14125 -3.14107 0.00029 0.00024 3.14140 -3.14065 0.00051 -0.00022 -3.14137 -3.14158 0.00045 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00019 0.00011 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00015 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00009 0.00007 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00008 0.00001 -0.00001 -0.00008 -0.00007 -0.00007 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00036 0.00014 0.00006 -0.00015 -0.00002 0.00003 0.00008 0.00014 -0.00007 -0.00005 0.00011 -0.00002 -0.00011 0.00003 0.00004 -0.00006 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0.00007 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00017 0.00012 0.00004 0.00012 -0.00011 -0.00006 0.00004 -0.00007 0.00008 0.00008 -0.00006 0.00006 -0.00008 0.00003 -0.00003 0.00004 -0.00010 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00070 0.00076 0.00076 0.00009 0.00015 0.00015 -0.00043 -0.00058 0.00016 0.00001 0.00091 0.00082 0.00078 0.00093 0.00084 0.00080 0.00086 0.00077 0.00073 0.00079 0.00084 0.00087 0.00089 0.00094 0.00097 0.00088 0.00093 0.00096 0.00074 0.00074 0.00075 0.00067 0.00067 0.00067 0.00061 0.00062 0.00062 -0.00014 -0.00023 -0.00002 -0.00011 -0.00002 0.00011 -0.00018 -0.00005 0.00006 0.00012 0.00015 0.00020 -0.00004 0.00003 -0.00009 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00006 0.00028 -0.00005 0.00016 0.00010 -0.00011 0.00002 -0.00018 -0.00001 -0.00003 0.00007 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 0.00014 0.00003 -0.00001 -0.00009 -0.00009 -0.00004 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00004 0.00003 0.00002 -0.00003 -0.00009 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00049 0.00031 0.00015 -0.00004 -0.00014 -0.00004 0.00012 0.00007 0.00001 0.00003 0.00005 0.00005 -0.00020 0.00006 0.00001 -0.00002 -0.00014 0.00007 0.00005 0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00012 -0.00015 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00299 0.00301 0.00294 0.00037 0.00039 0.00032 -0.00270 -0.00316 -0.00016 -0.00062 -0.00004 -0.00023 -0.00016 0.00008 -0.00011 -0.00005 -0.00006 -0.00025 -0.00018 -0.00036 -0.00032 -0.00029 -0.00042 -0.00038 -0.00035 -0.00025 -0.00021 -0.00018 0.00025 0.00029 0.00028 0.00027 0.00031 0.00031 0.00008 0.00012 0.00011 -0.00012 -0.00002 0.00025 0.00035 -0.00022 0.00041 -0.00071 -0.00007 -0.00013 -0.00011 -0.00024 -0.00022 -0.00016 -0.00002 -0.00018 -0.00004 0.00007 0.00006 0.00009 0.00008 0.00026 0.00027 -0.00032 -0.00030 0.00044 0.00042 0.00030 0.00029 -0.00004 -0.00008 0.00009 0.00005 -0.00005 -0.00004 -0.00004 -0.00003 0.00008 0.00007 0.00011 0.00011 -0.00003 -0.00002 -0.00004 -0.00003 3.44540 2.40672 2.41042 2.83691 2.58799 1.95805 2.93224 2.93256 2.93892 2.07851 2.08847 2.08822 2.08812 2.07854 2.08870 2.08981 2.08394 2.08993 2.91266 2.64530 2.78663 2.68100 2.68029 2.77493 2.84348 2.66839 2.66285 2.06782 2.66935 2.06743 2.67886 2.06896 2.06976 2.40070 1.97972 1.90265 1.94303 1.94489 1.81962 1.96223 1.89395 1.89322 1.95370 1.90784 1.92528 1.88971 1.89632 1.88957 1.92455 1.95445 1.90802 1.89639 1.88956 1.88944 1.94099 1.91387 1.94147 1.88342 1.89925 1.88300 1.89662 2.34261 2.04395 2.05963 2.12786 2.09569 2.09425 2.09013 2.09881 2.15611 1.96006 2.16701 2.11193 2.08935 2.08190 2.14188 2.08781 2.05350 2.09127 2.07133 2.12058 2.09429 2.06164 2.12726 2.09286 2.09543 2.09490 2.09980 2.09126 2.09212 -1.07713 1.12879 -3.11574 2.04519 -2.03208 0.00658 3.11780 -0.02614 -0.00509 3.13415 1.13881 -3.05078 -0.97499 -1.05754 1.03606 3.11185 3.13157 -1.05802 1.01777 0.96680 -1.14708 3.04225 -3.12105 1.04826 -1.04560 -1.02655 -3.14042 1.04890 1.05788 3.13955 -1.06218 -1.01451 1.06716 -3.13457 3.13209 -1.06943 1.01203 0.00432 -3.13614 -3.13538 0.00735 -0.00900 3.13487 3.13008 -0.00923 -3.14124 -0.00128 -0.00083 3.13913 -0.00411 3.13952 3.13912 -0.00043 -3.13945 0.00151 0.00050 3.14147 0.00587 -3.13500 -3.13778 0.00454 -3.13829 0.00260 0.00127 -3.14103 0.00002 3.14090 -3.13957 0.00131 -0.00017 3.14120 -3.14111 0.00026 0.00032 3.14147 -3.14053 0.00062 -0.00024 -3.14139 3.14157 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000027 0.006069 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118236e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 12 10 14 5 9 19 6 7 8 20 21 22 23 24 25 26 27 28 10 12 11 13 15 14 14 16 17 29 18 30 18 31 32 1.8232 1.2736 1.2756 1.5012 1.3695 1.0362 1.5517 1.5519 1.5552 1.0999 1.1052 1.1051 1.105 1.0999 1.1053 1.1059 1.1028 1.1059 1.5414 1.3999 1.4746 1.4187 1.4184 1.4685 1.5047 1.4121 1.4091 1.0942 1.4126 1.094 1.4176 1.0948 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A52 A53 A54 A55 A56 A57 5 5 9 4 4 4 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 4 4 10 2 2 9 10 10 13 1 1 9 11 11 14 3 3 12 11 11 17 13 13 18 15 15 18 16 16 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 19 19 6 7 8 7 8 8 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 12 12 9 11 11 13 15 15 9 14 14 14 16 16 12 13 13 17 29 29 18 30 30 18 31 31 17 32 32 137.5779 113.4119 109.005 111.3294 111.4419 104.2585 112.421 108.511 108.4728 111.9373 109.308 110.3081 108.2837 108.648 108.2641 110.2693 111.9895 109.3175 108.6522 108.2624 108.2569 111.2104 109.655 111.2382 107.9109 108.8207 107.8889 108.6611 134.2306 117.1082 118.008 121.9168 120.0752 119.9922 119.7555 120.2523 123.5399 112.3014 124.1586 121.0057 119.7117 119.2825 122.7202 119.6217 117.6581 119.8212 118.6789 121.4999 119.9937 118.1236 121.8828 119.9121 120.0591 120.0288 120.3091 119.8212 119.8697 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D80 9 9 9 19 19 19 5 5 19 19 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 4 4 12 12 4 4 10 10 2 2 9 9 10 10 15 15 10 10 13 13 1 1 9 9 11 11 16 16 11 11 14 14 11 11 29 29 13 13 30 30 15 15 31 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 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 9 9 9 9 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 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 8 6 7 8 10 12 10 12 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 11 2 11 1 14 1 14 13 15 13 15 14 16 14 16 17 29 17 29 3 13 3 13 3 12 3 12 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -61.886 64.5024 -178.6871 117.1597 -116.4519 0.3586 178.7918 -1.3168 -0.2821 179.6093 65.2514 -174.7835 -55.8535 -60.5967 59.3684 178.2983 179.4291 -60.6057 58.3242 55.4141 -65.7046 174.3244 -178.7988 60.0826 -59.8885 -58.8026 -179.9212 60.1077 60.5981 179.8667 -60.8746 -58.1429 61.1257 -179.6155 179.4509 -61.2805 57.9783 0.2545 -179.6865 -179.6581 0.401 -0.5032 179.5912 179.3812 -0.5244 -179.9725 -0.0672 -0.0339 179.8714 -0.2268 179.8826 179.8684 -0.0222 -179.8813 0.0834 0.0237 179.9884 0.3218 -179.6376 -179.7633 0.2774 -179.8358 0.1249 0.0552 -179.9841 0.0034 179.9645 -179.8891 0.072 -0.0065 179.9803 -179.9701 0.0166 0.0139 179.989 -179.9458 0.0294 -0.0123 -179.9875 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.081610 0.000000 2.816409 5.351875 0.000000 3.257172 2.619386 4.850096 0.000000 3.287644 4.084383 5.557468 1.509308 0.000000 3.299116 4.849146 5.476151 2.486903 1.533774 0.000000 2.983481 5.003197 5.598527 2.507479 1.534849 2.561832 0.000000 4.829044 4.474667 7.028737 2.423589 1.547833 2.501824 2.514628 0.000000 2.718135 2.381323 3.610360 1.368502 2.623877 3.174533 3.294582 3.774212 0.000000 4.120056 1.214924 4.143591 2.394564 3.877057 4.454084 4.678631 4.670536 1.546345 0.000000 4.594609 2.370889 3.621729 3.748965 5.159572 5.513392 5.858884 6.088827 2.596944 1.478655 0.000000 1.708942 3.577287 2.360623 2.496429 3.289283 3.504623 3.557831 4.704234 1.366445 2.496808 2.895867 0.000000 4.041128 3.620627 2.361239 4.283949 5.499725 5.658283 5.987181 6.683612 2.936581 2.505891 1.404185 2.537260 0.000000 2.632538 4.141362 1.213815 3.828147 4.742848 4.809765 4.990406 6.127232 2.511451 2.931296 2.531105 1.470047 1.505875 0.000000 5.995919 2.835209 4.789487 4.867848 6.329955 6.701582 7.120591 7.071249 3.878931 2.485042 1.401692 4.297081 2.430548 3.816185 0.000000 5.135395 4.791178 2.803948 5.677256 6.874061 6.933827 7.327367 8.068931 4.331518 3.783751 2.424549 3.813495 1.396879 2.505226 2.802339 0.000000 6.779991 4.232430 5.019097 6.130813 7.555141 7.807825 8.279536 8.394105 5.018741 3.771792 2.424160 5.153402 2.801326 4.307091 1.399721 2.425390 0.000000 6.417826 5.034228 4.203758 6.468017 7.788101 7.907747 8.368654 8.830794 5.199462 4.275413 2.796842 4.959567 2.422935 3.796771 2.422532 1.401294 1.396750 0.000000 4.269674 2.109717 5.641901 1.036971 2.147409 3.204660 3.201216 2.387515 2.033306 2.397510 3.870051 3.343989 4.700080 4.533837 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22404 0.97455 1.00919 1.09041 0.91603 1.79647 1.79428 1.79849 0.22702 0.22749 0.22762 0.85224 0.82189 0.86963 0.75566 0.73807 0.87148 1.13244 0.85922 0.97171 0.85160 1.30664 1.09944 1.00082 0.40297 0.20068 0.34873 1.13244 0.85920 0.97412 0.84182 1.31359 1.08073 1.00997 0.40279 0.21240 0.33578 1.15915 0.83109 0.81784 0.77042 0.94462 0.99733 1.15614 0.08625 0.22702 0.46844 1.17446 0.81403 0.74462 0.42899 0.74266 0.88018 0.90159 -0.02390 -0.04285 -0.01786 1.17422 0.81424 0.72617 0.69771 0.93395 0.90154 0.89147 0.23344 0.18304 0.18527 1.17422 0.81426 0.72575 0.71287 0.93457 0.93085 0.86221 0.25100 0.22978 0.13442 1.17423 0.81422 0.72600 0.71809 0.90788 0.88585 0.92826 0.22489 0.18089 0.24613 1.17436 0.81386 0.76185 0.29269 0.85683 0.91798 0.80843 -0.05791 -0.21180 0.13864 1.17452 0.81359 0.78805 0.39864 0.93509 0.86560 0.70703 0.21054 0.12106 0.18966 1.17428 0.81373 0.75316 0.44743 0.90166 0.92354 0.81674 -0.08631 -0.24271 0.17775 1.17423 0.81382 0.73078 0.71138 0.86528 0.88373 0.89358 0.25709 0.09181 0.23731 1.17434 0.81369 0.75676 0.47114 0.92126 0.90722 0.78925 -0.03150 -0.22372 0.14882 1.17444 0.81368 0.78559 0.27058 0.91860 0.86408 0.75729 0.09582 0.09574 0.14132 1.17436 0.81397 0.75581 0.54716 0.91381 0.94400 0.76434 0.05164 0.20618 0.20089 1.17436 0.81397 0.75507 0.55127 0.90957 0.94955 0.76675 0.05398 0.19872 0.19777 1.17439 0.81411 0.75643 0.52452 0.92540 0.91704 0.77840 0.08232 0.03773 0.22332 1.17441 0.81409 0.75864 0.52709 0.93929 0.91003 0.76400 0.15446 -0.01339 0.19721 0.48023 0.16823 0.51180 0.23226 0.51331 0.26173 0.51410 0.26483 0.51013 0.24241 0.51320 0.24486 0.51651 0.25429 0.51432 0.25563 0.51207 0.25031 0.51374 0.25072 0.51216 0.20275 0.50949 0.19948 0.51741 0.24000 0.51713 0.23975 -1.1677 -2.7496 1.6996 3.4369 -86.1283 -123.1691 -114.5575 -1.1039 5.3374 3.6621 21.8233 -15.2174 -6.6059 -1.1039 5.3374 3.6621 69.9441 -0.1225 105.5034 8.7929 -11.5499 50.9187 8.0788 -3.4344 50.6248 -3.7964 -4390.3989 -1567.0878 -669.7785 15.3656 -237.1541 -39.9677 241.8517 -372.1302 220.7115 -1006.0693 -953.2176 -362.5855 46.2882 -82.7121 -11.2476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261988 0.000000 2.915180 5.479352 0.000000 3.405354 2.583452 4.952777 0.000000 3.543334 3.994003 5.805228 1.501151 0.000000 3.430393 4.906220 5.873429 2.521074 1.551721 0.000000 3.431628 4.919116 5.908201 2.522900 1.551887 2.579366 0.000000 5.096757 4.243959 7.228389 2.412931 1.555233 2.521698 2.521228 0.000000 2.846773 2.416942 3.694119 1.369492 2.676592 3.339038 3.357654 3.780442 0.000000 4.246324 1.273606 4.206165 2.366891 3.865339 4.624401 4.646286 4.566643 1.541369 0.000000 4.733178 2.404651 3.690352 3.743485 5.210224 5.826547 5.858050 6.026355 2.613110 1.474603 0.000000 1.823234 3.651416 2.410072 2.551397 3.454191 3.757601 3.780420 4.828134 1.399855 2.510341 2.918387 0.000000 4.158220 3.674011 2.405917 4.301823 5.618106 6.037111 6.074386 6.707488 2.958094 2.505742 1.418713 2.543987 0.000000 2.740915 4.203938 1.275555 3.864529 4.907168 5.153709 5.187320 6.227179 2.534652 2.930970 2.544821 1.468477 1.504686 0.000000 6.151004 2.855836 4.865489 4.867886 6.367434 7.043245 7.075369 6.969469 3.910054 2.502451 1.418365 4.336632 2.460098 3.844926 0.000000 5.253272 4.850682 2.828484 5.712873 7.024102 7.387129 7.429148 8.115972 4.369704 3.797747 2.447955 3.832719 1.412061 2.517231 2.833165 0.000000 6.933786 4.263708 5.083684 6.147281 7.633146 8.225952 8.263822 8.330849 5.059544 3.793617 2.446473 5.194485 2.833876 4.338488 1.409125 2.454807 0.000000 6.552112 5.084491 4.240595 6.499134 7.914432 8.373838 8.416103 8.833430 5.242271 4.295987 2.821387 4.990106 2.446120 3.817937 2.446936 1.412566 1.417602 0.000000 4.410090 1.933545 5.660710 1.036162 2.136154 3.222577 3.219546 2.362393 1.968082 2.252011 3.726499 3.336424 4.593145 4.475420 4.607904 5.966626 5.975619 6.547828 0.000000 2.548452 5.195058 5.069965 2.845180 2.211979 1.099896 2.861368 3.501271 3.226090 4.643996 5.645730 3.218965 5.598964 4.527950 6.956928 6.879080 8.018997 7.983595 3.735583 0.000000 4.142904 5.887019 6.790872 3.466290 2.182497 1.105167 2.813613 2.750515 4.384137 5.681014 6.911759 4.751059 7.106541 6.156497 8.124872 8.452383 9.320865 9.463871 4.093600 1.787140 0.000000 4.093543 4.715938 6.178671 2.749392 2.195275 1.105051 3.534219 2.746623 3.527243 4.561592 5.750926 4.096893 6.083321 5.382278 6.855882 7.404762 8.047994 8.286084 3.209297 1.791142 1.791093 0.000000 4.088679 4.733610 6.226129 2.747736 2.194891 3.533917 1.105006 2.749365 3.550097 4.592425 5.797284 4.124436 6.137480 5.428267 6.904513 7.467038 8.105764 8.349967 3.200909 3.874311 3.816245 4.368739 0.000000 2.551465 5.214618 5.116729 2.851751 2.212797 2.858221 1.099921 3.501361 3.252504 4.673875 5.687119 3.252275 5.647864 4.573717 6.998620 6.933102 8.067344 8.037308 3.738007 2.701696 3.190567 3.874525 1.791173 0.000000 4.150549 5.895963 6.826155 3.467472 2.182854 2.818012 1.105289 2.745877 4.399881 5.698855 6.939209 4.772990 7.140759 6.188653 8.152718 8.491932 9.354905 9.503141 4.089086 3.202812 2.600372 3.817448 1.791137 1.786956 0.000000 5.573821 4.038379 7.489487 2.666988 2.210487 2.760310 3.500352 1.105889 3.962107 4.518230 5.967385 5.108855 6.762221 6.429719 6.794000 8.144739 8.168587 8.763290 2.363241 3.782648 3.093152 2.521963 3.771778 4.378697 3.769137 0.000000 5.603282 5.346707 7.992717 3.389434 2.188288 2.760155 2.760825 1.102773 4.729594 5.633725 7.080521 5.637000 7.684157 7.080178 8.060000 9.096105 9.412575 9.872237 3.457418 3.779603 2.527329 3.094679 3.101560 3.778194 2.523464 1.785836 0.000000 5.574486 4.051933 7.509404 2.669789 2.210877 3.500921 2.758758 1.105939 3.974571 4.536013 5.990893 5.121570 6.787095 6.449695 6.819536 8.172996 8.197398 8.793403 2.362876 4.378524 3.772114 3.770847 2.523791 3.783798 3.084362 1.798672 1.785628 0.000000 6.765655 2.523147 5.820078 4.924742 6.408500 7.181850 7.208754 6.766948 4.229480 2.694429 2.167664 4.946628 3.441329 4.710868 1.094241 3.927117 2.189588 3.449255 4.440445 7.260722 8.230419 6.920424 6.961376 7.296218 8.252770 6.502808 7.869646 6.526056 0.000000 5.255252 5.796709 2.468371 6.331170 7.525675 7.769042 7.812717 8.742043 4.962084 4.659838 3.427662 4.142925 2.155745 2.686306 3.926889 1.094038 3.457767 2.196535 6.720617 7.127089 8.794517 7.858209 7.922431 7.183094 8.836858 8.833455 9.664941 8.861692 5.020610 0.000000 8.017798 4.932568 6.154707 7.041573 8.540140 9.169340 9.207029 9.121669 6.036411 4.675005 3.440237 6.262797 3.928715 5.433299 2.174825 3.445467 1.094850 2.182133 6.760530 9.020733 10.261001 8.935763 8.993772 9.068665 10.294779 8.900053 10.217160 8.929463 2.529307 4.365395 0.000000 7.428978 6.158956 4.895653 7.581945 8.983683 9.405016 9.449642 9.925345 6.307863 5.391260 3.916660 5.962547 3.437306 4.691664 3.438083 2.175716 2.180770 1.095273 7.643091 8.966515 10.491893 9.314763 9.382482 9.022752 10.534011 9.852602 10.960101 9.884231 4.356740 2.535180 2.510982 0.000000 0.6741740 0.2589337 0.1955188 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8787 LenP2D= 28446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.70224792943 -1205.64401194749 0.058235981934 -1205.95601480928 -0.312002861787 -1205.98590169477 -0.029886885490 -1206.05516618430 -0.069264489533 -1206.07042952137 -0.015263337069 -1206.07518404690 -0.004754525528 -1206.07541980018 -0.000235753279 -1206.07548909619 -0.000069296014 -1206.07549319041 -0.000004094220 -1206.07552233035 -0.000029139943 -1206.07552229136 0.000000038993 -1206.07552267490 -0.000000383542 -1206.07552283912 -0.000000164215 -1206.07552286152 -0.000000022399 -1206.07552287093 -0.000000009418 -1206.07552287099 -0.000000000052 -1206.07552287099 -0.000000000005 -1206.07552287105 -0.000000000053 -1206.07552287 19 1.202156082858e+03 -5.693914042305e+03 1.854687233087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59390215e-01 -1.08178551e+00 6.68669128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030058663 0.040781467 -0.021746926 -0.019055131 -0.074509212 0.012577436 0.020804549 0.077552412 -0.024546340 -0.009213101 -0.003720354 0.000030077 0.008175561 -0.011169483 0.004478772 0.001004740 0.007688371 0.007327755 -0.007050768 0.004929582 -0.016067647 -0.002780572 0.000229259 0.000921549 0.001332115 -0.028859837 0.011162737 0.009307080 0.072291989 -0.012772734 -0.005297802 -0.004175638 -0.001588592 0.029039584 -0.005245818 0.009280829 -0.008404782 0.005104009 -0.002539662 -0.009611776 -0.074760335 0.025690926 0.000978866 -0.011245555 0.003224731 0.006073144 0.011316533 -0.002151668 0.004337729 -0.011248466 0.004739235 0.009089769 0.008278532 -0.000273664 0.006360673 0.006842811 0.000530488 0.001833324 0.001627467 -0.003041865 -0.006207214 0.000605907 -0.002033969 0.000058287 -0.005462831 0.004682280 0.001418014 -0.000623389 0.000605392 -0.000490768 0.002718987 0.000405133 -0.005997592 -0.005529516 0.000308781 0.003459950 -0.001032529 0.006554234 -0.003528450 0.003086807 -0.001138908 0.002290313 -0.003537470 -0.005820322 -0.001270989 -0.000339386 -0.000225585 -0.001864235 -0.000563870 -0.000458066 0.002410154 -0.001882971 0.001383617 0.002857993 0.000852525 0.000501975 0.077552412 0.018220413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.10007256584 -1206.10038757098 -0.000315005143 -1206.10038791644 -0.000000345455 -1206.10038572603 0.000002190404 -1206.10038861277 -0.000002886738 -1206.10052267073 -0.000134057964 -1206.10052302315 -0.000000352416 -1206.10052263905 0.000000384102 -1206.10052306709 -0.000000428039 -1206.10052309513 -0.000000028047 -1206.10052309702 -0.000000001890 -1206.10052309710 -0.000000000073 -1206.10052309714 -0.000000000048 -1206.10052309713 0.000000000019 -1206.10052310 14 1.201109482714e+03 -5.639134198528e+03 1.827859610125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705757 -18.788380 -18.751638 -14.041959 -10.021385 -9.994666 -9.990934 -9.971185 -9.969456 -9.944140 -9.942155 -9.934773 -9.933226 -9.932693 -9.927090 -9.902851 -9.890465 -9.890362 -9.184793 -7.010655 -6.997043 -6.996142 -0.986007 -0.945981 -0.881296 -0.812078 -0.791487 -0.753950 -0.731526 -0.707667 -0.680027 -0.636578 -0.629318 -0.627947 -0.590417 -0.579538 -0.536524 -0.531673 -0.504315 -0.470779 -0.463885 -0.441084 -0.436273 -0.418719 -0.412236 -0.405397 -0.402211 -0.396997 -0.390815 -0.379036 -0.364913 -0.364644 -0.363349 -0.353671 -0.345172 -0.341961 -0.332808 -0.331329 -0.322486 -0.318134 -0.304768 -0.300875 -0.279228 -0.263330 -0.256834 -0.248784 -0.246374 -0.208434 -0.198686 -0.145404 -0.081280 -0.051323 -0.021765 -0.012380 0.033405 0.059090 0.087100 0.088785 0.099436 0.107283 0.113467 0.114125 0.117874 0.122089 0.125131 0.142546 0.147874 0.149402 0.152379 0.165633 0.166048 0.171161 0.181181 0.190099 0.191720 0.200198 0.202921 0.212436 0.223533 0.231719 0.239182 0.241868 0.259125 0.264985 0.265959 0.274883 0.277801 0.278525 0.290503 0.299972 0.301756 0.305067 0.312792 0.321839 0.333428 0.343800 0.350234 0.351219 0.361131 0.363573 0.367006 0.373749 0.376774 0.378126 0.382137 0.399309 0.403135 0.403861 0.410036 0.418120 0.422626 0.439474 0.459113 0.463182 0.480399 0.484757 0.496595 0.504945 0.516052 0.533102 0.541646 0.544046 0.567463 0.572777 0.602666 0.626357 0.636800 0.658833 0.660407 0.683957 0.686866 0.724578 0.727140 0.748209 0.773671 0.789883 0.813091 0.829551 0.833816 0.865161 0.866594 0.885845 0.928569 0.948631 0.956328 0.957946 0.966311 0.979576 0.995356 1.007088 1.033720 1.040835 1.045186 1.058161 1.088753 1.102432 1.112204 1.128128 1.141924 1.151000 1.160108 1.164977 1.197006 1.212627 1.218772 1.240340 1.256041 1.272409 1.301077 1.345792 1.459161 1.519363 1.666085 1.728970 5.910894 5.918188 6.002754 8.863045 22.221460 22.448641 22.495938 22.540278 22.557834 22.582530 22.613227 22.622972 22.625648 22.635064 22.672140 22.694080 22.726270 22.769167 31.526022 41.519215 41.563239 217.769856 137.016810 29.116854 29.117136 22.045163 15.954183 15.954888 15.955340 15.962966 15.955010 15.951698 15.952109 15.955705 15.954094 15.955629 15.953864 15.955692 15.955903 15.955997 21.398123 20.478998 20.497123 20.497727 2.543155 2.577171 1.938548 1.592422 2.321544 1.827839 1.616309 1.690145 1.938575 1.400214 1.337849 1.836208 1.578458 1.626498 1.574702 1.522592 1.378647 1.512298 1.712858 1.383133 1.414470 1.105393 1.545127 1.071569 1.317186 1.654725 1.265454 2.088151 2.031389 1.399474 1.206865 1.204512 1.362341 1.100700 1.094421 1.508166 1.635156 1.301951 1.402417 1.622872 2.004762 2.346729 1.417416 1.350699 2.362369 2.438000 1.852246 1.947360 1.579590 1.604417 2.780477 1.970041 1.866014 1.292293 1.794890 1.538297 1.266147 1.238303 1.350786 1.184544 1.153754 1.870399 1.293782 1.460646 1.007116 1.082240 1.194055 1.296889 0.861316 1.672878 1.839312 1.479309 1.154507 1.590595 1.412761 1.447382 1.593318 1.529191 1.282570 1.769788 1.939565 1.763426 1.434225 1.118512 1.699013 1.188506 1.301185 1.198160 2.348909 2.159626 1.740517 1.628612 1.839933 1.929895 1.478018 1.876678 1.453374 1.537774 2.271240 2.079118 1.896468 0.994212 2.278306 1.551858 2.468411 1.563347 2.126584 2.189600 2.442246 2.422167 2.240019 1.581687 3.098679 1.672674 2.366796 2.435828 1.735383 2.008647 2.159987 2.360095 1.749522 2.648280 3.137023 2.648224 2.343689 2.345126 2.794800 2.469791 2.441084 3.021632 2.844468 2.267878 2.642868 2.616920 2.626079 2.703771 2.633107 2.605444 2.903853 2.800949 2.819926 2.999179 3.129812 2.866164 2.855016 2.945498 2.964007 2.762164 2.711569 2.708489 2.995634 2.613553 2.959196 2.998297 2.956090 2.586329 2.784638 2.844872 2.883289 2.648971 2.787233 3.286548 3.195052 2.550779 2.917526 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97492 1.00961 1.09236 0.92136 1.79565 1.79151 1.80013 0.22756 0.22817 0.22787 0.83589 0.78041 0.88576 0.79343 0.74077 0.92996 1.13254 0.85914 0.97389 0.88025 1.29760 1.06648 1.00080 0.41487 0.23862 0.36074 1.13256 0.85911 0.97854 0.86872 1.31435 1.05517 0.98526 0.41565 0.23770 0.35211 1.15916 0.83107 0.81939 0.77377 0.95081 1.01823 1.12812 0.07701 0.24534 0.44495 1.17450 0.81407 0.74089 0.45322 0.72811 0.88879 0.89201 0.03969 -0.01274 0.01157 1.17425 0.81427 0.72548 0.69964 0.91829 0.90025 0.89166 0.20124 0.17605 0.17667 1.17425 0.81427 0.72555 0.69916 0.92537 0.93587 0.84870 0.20473 0.22648 0.12254 1.17426 0.81424 0.72490 0.71504 0.91241 0.87292 0.92300 0.23123 0.15418 0.22022 1.17439 0.81391 0.76213 0.32729 0.85430 0.91009 0.80198 -0.03669 -0.24817 0.13716 1.17459 0.81361 0.78649 0.44074 0.93545 0.83965 0.69986 0.20777 0.12633 0.19493 1.17430 0.81377 0.75175 0.46095 0.89817 0.91900 0.81115 -0.10554 -0.24622 0.19102 1.17439 0.81387 0.72585 0.76085 0.83779 0.83174 0.88833 0.20990 0.04533 0.26049 1.17437 0.81372 0.75615 0.48807 0.92328 0.90045 0.77728 -0.04648 -0.24888 0.17395 1.17451 0.81376 0.78338 0.31424 0.90941 0.85680 0.73878 0.09220 0.07276 0.17195 1.17439 0.81398 0.75695 0.55672 0.91830 0.94058 0.74748 0.05189 0.19770 0.20710 1.17439 0.81398 0.75617 0.56147 0.90893 0.95054 0.75144 0.05318 0.19343 0.20517 1.17442 0.81413 0.75638 0.53658 0.92796 0.91268 0.76291 0.06619 0.05127 0.22756 1.17444 0.81411 0.75923 0.53928 0.94597 0.90143 0.74636 0.14900 -0.01862 0.20969 0.47908 0.15653 0.50846 0.24571 0.50980 0.27882 0.50990 0.27526 0.50991 0.27522 0.50844 0.24602 0.50978 0.27939 0.50982 0.26416 0.51001 0.25942 0.50982 0.26446 0.51074 0.20035 0.50848 0.19447 0.51470 0.24362 0.51461 0.24348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.003197 -0.224929 -0.199181 -0.447851 0.269871 -0.677795 -0.676920 -0.742394 0.503605 -0.219421 0.331652 -0.548546 0.288078 0.072209 -0.365092 -0.368688 -0.230077 -0.220885 0.364395 0.245830 0.211373 0.214848 0.214873 0.245540 0.210833 0.226022 0.230564 0.225725 0.288912 0.297056 0.241676 0.241914 0.00000 -3.18671547e-01 -1.40966836e+00 4.05981141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8100 -3.5830 1.0319 3.8156 -84.0864 -125.6215 -115.0701 -2.7668 4.8182 3.8208 24.1729 -17.3622 -6.8108 -2.7668 4.8182 3.8208 75.0504 -40.5918 79.1220 10.1110 -26.5147 35.1687 4.9108 -9.1627 37.5999 -4.2745 -4444.6938 -1760.6581 -552.1283 5.8865 -214.7973 -53.5339 241.3900 -338.2351 215.3134 -1080.4211 -978.9127 -371.2999 38.9099 -70.7096 0.9963 0 -1206.1005231 6.729E-9 1.63E-5 17.9719811,-12.9083524,-5.0636287,-2.057053,3.5822187,2.8407024 C01 [X(C14H14Cl1N1O2)] -0.3186715 -1.4096684 0.4059811 @ -0.000038959 -0.000023057 0.000021304 0.000009061 0.000023421 -0.000007863 -0.000010825 -0.000012261 0.000011259 0.000013715 -0.000079136 -0.000035612 -0.000046698 0.000066231 -0.000003656 0.000024859 -0.000031503 -0.000001801 0.000014972 -0.000019293 0.000004495 0.000007133 0.000009035 -0.000005295 0.000021213 0.000026546 0.000025697 -0.000018318 -0.000008626 -0.000006164 0.000013254 -0.000009194 0.000007792 0.000008457 -0.000006531 0.000017086 0.000007772 0.000009909 0.000005717 -0.000012745 0.000005355 -0.000014952 -0.000002170 0.000005621 -0.000004921 -0.000000043 -0.000005339 0.000006154 -0.000000997 0.000005633 -0.000002985 -0.000007462 -0.000002178 0.000001823 0.000009753 -0.000000351 -0.000000718 0.000001978 0.000012242 -0.000009367 -0.000001423 0.000008201 0.000001269 -0.000001571 -0.000003061 -0.000005990 0.000000772 0.000011205 0.000005296 0.000006666 0.000013782 0.000013942 0.000000556 0.000006456 -0.000002286 0.000001426 -0.000003311 -0.000007918 -0.000000211 -0.000003400 -0.000005657 0.000003368 -0.000001090 -0.000006922 0.000000231 -0.000001133 -0.000006647 -0.000001146 0.000002426 0.000005652 -0.000000436 0.000000633 -0.000003440 -0.000002182 0.000002768 0.000004708 249.60829999999987 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000260186 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32400.inp" -scrdir="/scratch/" chk=000260186-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 000260186 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000063 0.065279 0.023322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.702635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0645167131 216 500 216 69 69 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261988 0.000000 2.915180 5.479352 0.000000 3.405354 2.583452 4.952778 0.000000 3.543334 3.994003 5.805228 1.501151 0.000000 3.430393 4.906220 5.873430 2.521074 1.551721 0.000000 3.431627 4.919116 5.908202 2.522900 1.551887 2.579366 0.000000 5.096758 4.243959 7.228389 2.412931 1.555234 2.521698 2.521229 0.000000 2.846773 2.416942 3.694119 1.369493 2.676593 3.339039 3.357655 3.780443 0.000000 4.246324 1.273606 4.206165 2.366890 3.865338 4.624401 4.646287 4.566643 1.541369 0.000000 4.733178 2.404651 3.690352 3.743485 5.210223 5.826547 5.858050 6.026355 2.613109 1.474604 0.000000 1.823234 3.651416 2.410072 2.551397 3.454191 3.757601 3.780420 4.828134 1.399854 2.510341 2.918387 0.000000 4.158221 3.674011 2.405918 4.301824 5.618106 6.037112 6.074386 6.707489 2.958094 2.505742 1.418712 2.543987 0.000000 2.740916 4.203939 1.275554 3.864529 4.907168 5.153709 5.187320 6.227179 2.534652 2.930971 2.544821 1.468477 1.504687 0.000000 6.151004 2.855836 4.865489 4.867886 6.367433 7.043245 7.075369 6.969469 3.910053 2.502451 1.418365 4.336632 2.460098 3.844927 0.000000 5.253273 4.850683 2.828483 5.712873 7.024102 7.387129 7.429149 8.115972 4.369704 3.797748 2.447955 3.832719 1.412061 2.517231 2.833165 0.000000 6.933787 4.263709 5.083684 6.147281 7.633146 8.225952 8.263823 8.330850 5.059544 3.793617 2.446474 5.194485 2.833875 4.338488 1.409126 2.454807 0.000000 6.552112 5.084491 4.240594 6.499134 7.914432 8.373838 8.416103 8.833430 5.242270 4.295987 2.821386 4.990106 2.446120 3.817937 2.446936 1.412566 1.417601 0.000000 4.410090 1.933545 5.660710 1.036161 2.136153 3.222577 3.219546 2.362393 1.968082 2.252011 3.726499 3.336424 4.593145 4.475420 4.607904 5.966627 5.975620 6.547828 0.000000 2.548452 5.195058 5.069965 2.845180 2.211978 1.099896 2.861368 3.501271 3.226091 4.643996 5.645730 3.218965 5.598964 4.527950 6.956929 6.879080 8.018998 7.983595 3.735583 0.000000 4.142904 5.887019 6.790872 3.466290 2.182497 1.105167 2.813613 2.750516 4.384138 5.681014 6.911759 4.751059 7.106541 6.156497 8.124873 8.452383 9.320866 9.463871 4.093600 1.787139 0.000000 4.093543 4.715937 6.178671 2.749391 2.195274 1.105050 3.534219 2.746623 3.527243 4.561591 5.750925 4.096892 6.083320 5.382278 6.855882 7.404762 8.047994 8.286083 3.209296 1.791142 1.791094 0.000000 4.088679 4.733610 6.226129 2.747736 2.194892 3.533918 1.105006 2.749365 3.550097 4.592425 5.797284 4.124436 6.137480 5.428268 6.904513 7.467039 8.105764 8.349967 3.200909 3.874311 3.816245 4.368739 0.000000 2.551465 5.214618 5.116730 2.851752 2.212797 2.858221 1.099921 3.501362 3.252504 4.673875 5.687118 3.252275 5.647864 4.573717 6.998620 6.933102 8.067344 8.037307 3.738006 2.701696 3.190567 3.874525 1.791173 0.000000 4.150549 5.895963 6.826156 3.467473 2.182855 2.818012 1.105288 2.745878 4.399881 5.698855 6.939209 4.772990 7.140760 6.188653 8.152718 8.491932 9.354906 9.503140 4.089086 3.202812 2.600372 3.817449 1.791137 1.786956 0.000000 5.573822 4.038380 7.489487 2.666988 2.210486 2.760310 3.500352 1.105888 3.962108 4.518230 5.967386 5.108855 6.762221 6.429720 6.794001 8.144740 8.168588 8.763290 2.363241 3.782648 3.093152 2.521963 3.771778 4.378697 3.769137 0.000000 5.603281 5.346706 7.992717 3.389434 2.188288 2.760155 2.760825 1.102772 4.729594 5.633725 7.080520 5.636999 7.684157 7.080177 8.060000 9.096105 9.412575 9.872236 3.457417 3.779603 2.527329 3.094679 3.101559 3.778193 2.523464 1.785836 0.000000 5.574485 4.051933 7.509404 2.669789 2.210877 3.500921 2.758757 1.105939 3.974571 4.536012 5.990893 5.121570 6.787095 6.449694 6.819535 8.172996 8.197399 8.793403 2.362876 4.378524 3.772114 3.770846 2.523790 3.783797 3.084362 1.798672 1.785627 0.000000 6.765655 2.523147 5.820077 4.924742 6.408499 7.181850 7.208754 6.766948 4.229479 2.694428 2.167663 4.946628 3.441328 4.710868 1.094240 3.927117 2.189589 3.449255 4.440445 7.260721 8.230418 6.920423 6.961376 7.296218 8.252770 6.502808 7.869645 6.526056 0.000000 5.255252 5.796709 2.468371 6.331171 7.525675 7.769042 7.812717 8.742043 4.962084 4.659838 3.427662 4.142926 2.155745 2.686306 3.926890 1.094038 3.457767 2.196536 6.720617 7.127089 8.794517 7.858208 7.922431 7.183094 8.836858 8.833456 9.664941 8.861692 5.020610 0.000000 8.017798 4.932569 6.154707 7.041574 8.540140 9.169340 9.207030 9.121670 6.036411 4.675005 3.440237 6.262797 3.928715 5.433300 2.174826 3.445468 1.094850 2.182133 6.760531 9.020733 10.261002 8.935763 8.993772 9.068665 10.294780 8.900054 10.217160 8.929463 2.529308 4.365396 0.000000 7.428978 6.158957 4.895653 7.581946 8.983683 9.405016 9.449643 9.925345 6.307863 5.391261 3.916660 5.962548 3.437306 4.691665 3.438083 2.175716 2.180770 1.095274 7.643091 8.966515 10.491894 9.314762 9.382482 9.022753 10.534012 9.852603 10.960101 9.884231 4.356740 2.535181 2.510982 0.000000 C14H14ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:6,7,8,18,17,16,15,13,11,12,9,14,10,5,1,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:32ClO1O1NCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s2s9;s10;s1s9;s11;s3s12s13;s11;s13;s15;s16s17;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6741739 0.2589337 0.1955188 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= 9870 NPrTT= 49874 LenC2= 8787 LenP2D= 28446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1205.73079131519 -1205.20735851195 0.523432803244 -1205.56901287341 -0.361654361463 -1203.99001943270 1.578993440714 -1206.05175810862 -2.061738675923 -1206.02935899734 0.022399111281 -1206.08873432203 -0.059375324694 -1206.09937630068 -0.010641978645 -1206.10031691367 -0.000940612994 -1206.10042877357 -0.000111859898 -1206.10045822711 -0.000029453540 -1206.10046018149 -0.000001954376 -1206.10062715455 -0.000166973066 -1206.10062717851 -0.000000023957 -1206.10062652141 0.000000657105 -1206.10062744247 -0.000000921068 -1206.10062756305 -0.000000120573 -1206.10062756627 -0.000000003227 -1206.10062756683 -0.000000000553 -1206.10062756695 -0.000000000123 -1206.10062756697 -0.000000000019 -1206.10062756694 0.000000000026 -1206.10062757 22 1.201108834768e+03 -5.639132429071e+03 1.827858450023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 1.12D+03 2.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 3.16D+02 3.13D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.50D+00 2.93D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 9.42D-04 3.06D-03. 70 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 3.04D-07 4.77D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 3.83D-11 5.44D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 5.06D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.255 8.374 204.132 0.527 0.344 90.156 506.514 110.158 638.269 1.975 2.267 137.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3962.800S 2018-02-20T02:33:23.000+01:00 -100.70579 -18.78839 -18.75164 -14.04197 -10.02139 -9.99468 -9.99095 -9.97119 -9.96949 -9.94416 -9.94218 -9.93479 -9.93324 -9.93271 -9.92710 -9.90286 -9.89046 -9.89036 -9.18482 -7.01068 -6.99707 -6.99617 -0.98601 -0.94599 -0.88130 -0.81209 -0.79150 -0.75396 -0.73153 -0.70768 -0.68004 -0.63658 -0.62931 -0.62796 -0.59042 -0.57955 -0.53653 -0.53168 -0.50432 -0.47078 -0.46389 -0.44109 -0.43628 -0.41873 -0.41224 -0.40540 -0.40222 -0.39700 -0.39082 -0.37905 -0.36492 -0.36465 -0.36335 -0.35368 -0.34518 -0.34197 -0.33280 -0.33133 -0.32250 -0.31813 -0.30477 -0.30088 -0.27923 -0.26335 -0.25684 -0.24879 -0.24638 -0.20844 -0.19870 -0.14541 -0.08129 -0.05133 -0.02178 -0.01240 0.03340 0.05907 0.08709 0.08876 0.09942 0.10728 0.11346 0.11412 0.11786 0.12208 0.12511 0.14253 0.14782 0.14937 0.15234 0.16562 0.16605 0.17115 0.18116 0.19005 0.19168 0.20018 0.20289 0.21244 0.22351 0.23172 0.23903 0.24183 0.25910 0.26494 0.26588 0.27488 0.27777 0.27848 0.29047 0.29989 0.30175 0.30505 0.31279 0.32181 0.33338 0.34378 0.35025 0.35122 0.36110 0.36352 0.36699 0.37374 0.37676 0.37813 0.38213 0.39926 0.40312 0.40381 0.40999 0.41810 0.42259 0.43944 0.45910 0.46317 0.48039 0.48473 0.49656 0.50495 0.51607 0.53310 0.54170 0.54404 0.56752 0.57278 0.60265 0.62635 0.63681 0.65881 0.66041 0.68399 0.68687 0.72458 0.72715 0.74825 0.77363 0.78990 0.81303 0.82954 0.83378 0.86515 0.86658 0.88583 0.92855 0.94860 0.95635 0.95799 0.96628 0.97956 0.99519 1.00704 1.03373 1.04082 1.04519 1.05817 1.08875 1.10228 1.11218 1.12813 1.14189 1.15100 1.16002 1.16498 1.19699 1.21257 1.21874 1.24035 1.25603 1.27238 1.30104 1.34581 1.45917 1.51931 1.66608 1.72900 5.91090 5.91815 6.00275 8.86302 22.22144 22.44862 22.49593 22.54026 22.55782 22.58252 22.61321 22.62297 22.62564 22.63506 22.67212 22.69406 22.72625 22.76915 31.52600 41.51921 41.56324 217.76983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.003138 -0.224870 -0.199157 -0.447748 0.269785 -0.677718 -0.676907 -0.742498 0.503717 -0.219659 0.331780 -0.548584 0.287805 0.072127 -0.365170 -0.368502 -0.230060 -0.220878 0.364423 0.245843 0.211359 0.214818 0.214885 0.245563 0.210831 0.226038 0.230619 0.225768 0.288915 0.297013 0.241670 0.241927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N C C C C C C C C C C C C C C -0.003138 -0.224870 -0.199157 -0.083325 0.269785 -0.005698 -0.005627 -0.060073 0.503717 -0.219659 0.331780 -0.548584 0.287805 0.072127 -0.076255 -0.071489 0.011610 0.021050 0.00000 -2.32303375e-01 -1.48299243e+00 1.52773806e-02 2.75255449e+02 8.37412044e+00 2.04131665e+02 5.26705833e-01 3.43979544e-01 9.01559877e+01 -0.0011 0.0017 0.0020 8.0073 8.2256 12.7484 27.9387 55.9864 78.3928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4669 55.9753 78.3616 124.8255 130.9764 140.5191 168.6310 180.9810 192.4168 215.5136 229.0089 264.9014 268.5674 276.9777 301.3194 324.2403 352.6250 381.1446 398.2016 418.6035 433.0548 445.3492 461.9637 472.1499 519.9419 557.2540 612.3931 645.9612 682.5682 703.5358 724.9754 738.2173 758.6743 790.3398 801.5046 837.6001 853.3507 908.3856 919.2426 926.0144 926.7993 951.5282 993.7291 1006.4063 1013.7067 1033.3632 1034.1082 1047.8466 1084.1026 1124.7598 1172.3012 1201.7822 1219.4346 1232.5193 1239.9320 1258.5290 1288.5310 1305.7316 1377.8796 1380.8808 1403.8688 1406.2065 1441.8117 1453.3685 1465.1840 1470.4759 1472.9216 1474.9939 1487.5415 1501.0663 1513.6789 1518.7547 1579.0359 1600.2741 1605.0026 1611.6346 2980.8957 2990.1907 2993.9615 3074.2605 3081.2125 3084.0982 3100.9043 3125.2181 3127.7319 3139.0259 3154.7593 3166.6641 3174.9874 3316.9631 4.9613 7.2252 3.8952 3.8618 3.7620 2.7068 5.5550 1.3391 4.0552 5.7696 1.2581 3.3511 1.0581 6.2426 5.3591 6.9526 2.6013 5.3937 4.0406 3.7620 3.4876 5.2823 3.4660 4.1776 4.9192 6.1203 7.2587 6.5958 4.3198 7.1093 3.1994 5.2840 1.1469 5.7965 1.6575 3.8774 4.8550 2.9595 1.6661 1.9190 1.6001 1.1967 1.3902 5.0550 1.3597 1.3909 1.5418 2.0673 2.7314 2.5015 1.0759 2.4803 2.7673 3.1267 1.9719 4.1663 2.8479 4.2865 1.1941 1.1988 9.2831 1.2127 2.5487 1.0481 1.1044 2.2470 1.0467 1.1243 1.0515 1.0906 2.6497 6.1833 4.0475 2.9020 6.3526 9.3657 1.0365 1.0372 1.0379 1.1008 1.0997 1.0994 1.0985 1.0976 1.0973 1.0865 1.0906 1.0946 1.1000 1.0740 0.0022 0.0133 0.0141 0.0355 0.0380 0.0315 0.0931 0.0258 0.0885 0.1579 0.0389 0.1385 0.0450 0.2822 0.2867 0.4307 0.1906 0.4617 0.3775 0.3884 0.3854 0.6173 0.4358 0.5487 0.7835 1.1198 1.6039 1.6216 1.1858 2.0732 0.9907 1.6966 0.3890 2.1332 0.6273 1.6028 2.0830 1.4388 0.8295 0.9695 0.8098 0.6384 0.8089 3.0166 0.8232 0.8751 0.9714 1.3374 1.8914 1.8645 0.8712 2.1106 2.4245 2.7985 1.7862 3.8880 2.7859 4.3059 1.3358 1.3468 10.7794 1.4128 3.1216 1.3044 1.3969 2.8627 1.3379 1.4412 1.3709 1.4478 3.5769 8.4032 5.9460 4.3787 9.6418 14.3326 5.4262 5.4642 5.4814 6.1297 6.1515 6.1613 6.2231 6.3160 6.3246 6.3077 6.3953 6.4673 6.5334 6.9619 1.0824 3.4869 0.6893 0.1902 1.0308 0.1200 0.4855 0.0775 1.4091 1.5258 0.3371 0.1461 0.0486 0.0141 1.1341 1.5033 0.1821 8.2030 14.8368 0.1659 0.9993 10.4255 0.6770 2.1029 8.9180 7.6415 9.3879 7.1401 12.0839 0.6438 41.0748 6.8604 65.7165 42.3907 41.6781 4.6165 6.8947 19.0769 0.2038 1.0920 0.1067 0.2297 3.5459 40.3615 0.3708 0.5255 7.8506 9.1054 2.4143 86.4902 6.4985 137.8424 63.6929 22.9241 36.2476 78.7548 208.1843 52.8588 30.8527 28.1355 0.7672 44.0555 12.9658 1.0272 17.7953 12.0801 0.1490 42.6783 8.8899 14.0500 113.9423 503.3919 67.8769 86.3102 18.8060 220.9669 16.4248 33.0529 40.6004 12.5058 33.7840 30.2832 47.2734 0.0390 12.3166 4.6081 7.5248 1.0376 23.9751 80.3626 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.07 -0.16 -0.01 -0.11 0.16 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 0.18 -0.15 -0.02 -0.04 -0.16 0.02 -0.26 -0.30 -0.02 -0.08 0.30 0.02 -0.09 0.14 0.02 -0.04 0.15 -0.03 -0.27 -0.09 -0.02 -0.15 -0.01 0.00 -0.27 0.08 0.01 -0.15 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 -0.07 0.00 0.00 -0.24 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.39 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 -0.11 0.10 -0.03 0.11 0.10 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 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