Gaussian 09 GINC-KIMIK2020 CBGUSER 000029313 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.63029999999986 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5819.inp" -scrdir="/scratch/" chk=000029313.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029313 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 35 16 14 12 12 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 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 30 6 8 25 5 6 20 21 7 22 23 24 10 11 9 26 27 12 13 14 28 15 29 17 31 18 32 16 33 16 34 35 19 36 19 37 1.7209 1.429 0.9723 1.4588 1.4558 1.0202 1.5373 1.5289 1.0989 1.0982 1.5111 1.0971 1.0963 1.0944 1.3852 1.3852 1.5056 1.098 1.0983 1.3877 1.3879 1.3949 1.0862 1.3949 1.0859 1.3949 1.0864 1.3949 1.0863 1.3947 1.0861 1.3949 1.0861 1.086 1.3949 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 5 6 6 8 5 5 5 6 6 20 2 2 2 4 4 7 3 3 3 4 4 23 5 5 10 3 3 3 9 9 26 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 8 25 25 6 20 21 20 21 21 4 7 22 7 22 22 4 23 24 23 24 24 10 11 11 9 26 27 26 27 27 12 13 13 14 28 28 15 29 29 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 17 18 18 107.5634 110.8741 109.2837 109.6131 112.9977 109.2578 108.9234 110.0144 109.8403 105.53 108.88 107.9686 106.4301 113.9795 109.9668 109.3232 110.1907 110.2042 108.4892 109.3436 110.1902 108.3966 119.2965 119.3077 121.3959 111.8775 110.2908 110.6398 108.8188 108.9688 106.0566 119.4952 119.4916 121.0132 119.3054 121.3388 119.355 119.2976 122.2067 118.4882 119.4925 121.1076 119.3998 119.4976 121.0837 119.4186 119.9936 120.0013 120.0051 119.9986 120.025 119.9761 120.0089 119.9985 119.9926 120.0039 119.1975 120.7986 119.9954 119.1962 120.8084 120.0085 119.9941 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 8 8 8 25 25 25 6 6 6 25 25 25 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 2 2 4 4 22 22 5 5 11 11 5 5 10 10 3 3 26 26 27 27 8 8 13 13 8 8 12 12 7 7 28 28 7 7 29 29 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 4 7 22 4 23 24 4 23 24 9 26 27 9 26 27 2 7 22 2 7 22 2 7 22 3 23 24 3 23 24 3 23 24 10 11 10 11 10 11 14 28 14 28 15 29 15 29 12 13 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 1 18 1 18 1 17 1 17 58.7377 -177.0367 -59.7588 178.2854 -60.9579 57.5738 57.3532 178.1099 -63.3584 179.7 58.4302 -58.5946 -59.5627 179.1675 62.1427 -177.9346 61.4714 -61.6843 59.2369 -61.357 175.4872 -55.5719 -176.1659 60.6784 -179.4196 59.309 -59.7339 -57.013 -178.2843 62.6728 58.7318 -62.5396 178.4175 148.9242 -31.0988 -89.9735 90.0036 33.5316 -146.4913 179.99 -0.3401 0.0134 179.6833 -179.986 -0.9962 -0.0095 178.9804 -90.0488 90.004 32.0679 -147.8793 147.2897 -32.6575 -179.949 0.1491 -0.0026 -179.9046 179.9535 -0.1467 0.0071 179.9069 -0.0118 179.9391 -179.6883 0.2626 0.0038 179.7722 -179.0237 0.7447 -0.009 -179.9779 179.8946 -0.0743 0.0 179.9769 -179.9014 0.0755 0.0064 -179.945 -179.9445 0.1041 -0.0024 179.949 -179.7709 0.1805 179.9803 0.0161 -0.0512 179.9845 -179.9758 -0.0116 0.0477 -179.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9795 LenP2D= 31133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.44D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00256 0.00319 0.00389 0.00504 0.00900 0.01068 0.01606 0.01637 0.02140 0.02156 0.02157 0.02157 0.02157 0.02159 0.02162 0.02167 0.02181 0.02184 0.02195 0.02211 0.02218 0.02231 0.02259 0.02337 0.02463 0.03459 0.04474 0.04781 0.05046 0.05200 0.05581 0.05859 0.06637 0.08139 0.08477 0.09152 0.09922 0.11759 0.12347 0.12746 0.13593 0.15315 0.15954 0.15992 0.15999 0.15999 0.16001 0.16005 0.16026 0.16062 0.16521 0.17958 0.20035 0.20673 0.21928 0.21986 0.22007 0.22106 0.22331 0.22660 0.23511 0.23554 0.24376 0.24998 0.25024 0.26062 0.28629 0.28888 0.29748 0.31671 0.32339 0.33828 0.33859 0.33934 0.33993 0.34103 0.34144 0.34519 0.35159 0.35181 0.35238 0.35256 0.35268 0.35270 0.35274 0.35288 0.35476 0.37114 0.37887 0.41544 0.42369 0.42486 0.42917 0.43024 0.44436 0.46141 0.46468 0.46513 0.46929 0.47260 0.47340 0.47896 0.51109 0.52915 RFO step: Lambda=-1.26700073D-08. 1 2 0.00051820 0.00000019 0.00000007 0.00000001 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 R34 R35 R36 R37 R38 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 A58 A59 A60 A61 A62 A63 A64 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.45464 2.79389 1.87310 2.79609 2.79467 1.94698 2.93321 2.91098 2.09475 2.09716 2.87709 2.10337 2.09757 2.10993 2.67585 2.67820 2.88100 2.09825 2.11356 2.67964 2.67723 2.67190 2.07423 2.66826 2.06868 2.66920 2.06866 2.67195 2.07261 2.67151 2.07098 2.67452 2.07126 2.07095 2.66171 2.06751 2.65946 2.06693 1.89489 1.99739 1.94668 1.94224 1.98658 1.88917 1.90516 1.92320 1.88209 1.87452 1.91456 1.86233 1.91557 1.97387 1.89116 1.90599 1.92773 1.87915 1.97124 1.91068 1.91039 1.86267 2.10600 2.09740 2.07937 1.95541 1.86580 1.97758 1.90809 1.90408 1.84853 2.10538 2.10474 2.07283 2.10476 2.08962 2.08874 2.10051 2.07502 2.10715 2.11161 2.06861 2.10294 2.11400 2.09168 2.07750 2.09475 2.09269 2.09570 2.09942 2.09132 2.09243 2.08749 2.09736 2.09829 2.07178 2.11007 2.10134 2.06921 2.11088 2.10306 2.07913 2.07715 2.12689 0.89755 3.04164 -1.17841 -3.11240 -1.02701 1.02489 0.94647 3.03186 -1.19942 3.03452 0.94457 -1.08509 -1.02209 -3.11204 1.14149 -3.05959 1.14697 -0.96865 1.07904 -0.99758 -3.11320 -0.95613 -3.03275 1.13481 3.06850 1.00227 -1.03374 -1.08888 3.12807 1.09207 0.95213 -1.11410 3.13308 2.46196 -0.71105 -1.71466 1.39551 0.39255 -2.78046 3.09827 -0.05455 -0.01223 3.11814 -3.10286 0.07298 0.00779 -3.09955 -0.63156 2.53376 1.43346 -1.68440 -2.83568 0.32964 -3.11131 0.03887 0.00697 -3.12603 3.10714 -0.03530 -0.01116 3.12959 0.00636 3.13792 -3.12401 0.00754 0.00251 -3.13217 3.10921 -0.02547 0.00085 3.14134 3.13368 -0.00901 0.00736 3.14147 -3.13339 0.00072 0.00404 3.13499 -3.12750 0.00345 -0.00846 -3.13940 3.12622 -0.00473 -3.14002 -0.00482 0.00267 3.13786 3.13598 0.00078 0.00184 -3.13337 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00011 0.00013 0.00000 0.00001 0.00004 0.00005 0.00002 -0.00003 0.00001 -0.00005 -0.00010 0.00001 -0.00009 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00011 -0.00008 0.00016 -0.00003 0.00006 0.00007 -0.00006 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00011 -0.00014 0.00008 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00017 -0.00008 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00006 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00006 0.00004 0.00005 -0.00008 0.00012 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00004 0.00007 -0.00003 -0.00005 -0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00000 -0.00007 0.00008 -0.00001 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00000 0.00003 0.00005 -0.00008 0.00064 0.00071 0.00067 0.00009 0.00013 0.00011 0.00012 0.00016 0.00014 0.00067 0.00076 0.00075 0.00071 0.00079 0.00078 0.00007 0.00005 0.00008 0.00001 -0.00001 0.00002 0.00010 0.00008 0.00011 -0.00002 -0.00002 -0.00006 0.00004 0.00004 0.00000 -0.00004 -0.00004 -0.00008 0.00024 0.00027 0.00024 0.00028 0.00022 0.00026 0.00004 0.00005 0.00001 0.00002 -0.00006 -0.00011 -0.00002 -0.00008 -0.00027 -0.00026 -0.00031 -0.00029 -0.00031 -0.00029 0.00002 -0.00005 0.00001 -0.00007 -0.00007 -0.00002 -0.00006 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00006 0.00006 0.00007 -0.00004 0.00014 0.00003 0.00003 0.00007 -0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00009 -0.00009 0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 3.45446 2.79381 1.87310 2.79608 2.79463 1.94698 2.93319 2.91096 2.09476 2.09718 2.87715 2.10340 2.09759 2.10993 2.67586 2.67818 2.88101 2.09826 2.11359 2.67967 2.67722 2.67191 2.07423 2.66828 2.06867 2.66919 2.06866 2.67196 2.07261 2.67151 2.07098 2.67452 2.07127 2.07096 2.66174 2.06752 2.65948 2.06694 1.89494 1.99743 1.94673 1.94216 1.98670 1.88916 1.90513 1.92319 1.88207 1.87447 1.91453 1.86233 1.91561 1.97395 1.89113 1.90594 1.92769 1.87914 1.97122 1.91073 1.91042 1.86267 2.10597 2.09743 2.07937 1.95537 1.86583 1.97758 1.90803 1.90416 1.84853 2.10535 2.10479 2.07280 2.10477 2.08963 2.08872 2.10051 2.07505 2.10711 2.11162 2.06861 2.10293 2.11400 2.09172 2.07746 2.09475 2.09269 2.09571 2.09942 2.09131 2.09243 2.08748 2.09736 2.09829 2.07182 2.11002 2.10134 2.06928 2.11082 2.10307 2.07917 2.07720 2.12680 0.89819 3.04235 -1.17774 -3.11231 -1.02689 1.02500 0.94660 3.03202 -1.19928 3.03519 0.94533 -1.08434 -1.02138 -3.11124 1.14227 -3.05952 1.14702 -0.96857 1.07905 -0.99759 -3.11318 -0.95603 -3.03267 1.13493 3.06847 1.00225 -1.03380 -1.08884 3.12812 1.09207 0.95209 -1.11414 3.13299 2.46220 -0.71078 -1.71442 1.39579 0.39277 -2.78020 3.09831 -0.05450 -0.01222 3.11815 -3.10292 0.07287 0.00776 -3.09963 -0.63184 2.53350 1.43315 -1.68469 -2.83599 0.32935 -3.11129 0.03882 0.00698 -3.12610 3.10706 -0.03533 -0.01122 3.12958 0.00639 3.13794 -3.12399 0.00756 0.00252 -3.13216 3.10928 -0.02540 0.00091 3.14130 3.13382 -0.00898 0.00739 3.14154 -3.13341 0.00074 0.00400 3.13495 -3.12754 0.00342 -0.00843 -3.13938 3.12625 -0.00470 -3.14011 -0.00492 0.00269 3.13788 3.13602 0.00083 0.00184 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.002851 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.420159e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 30 6 8 25 5 6 20 21 7 22 23 24 10 11 9 26 27 12 13 14 28 15 29 17 31 18 32 16 33 16 34 35 19 36 19 37 1.8281 1.4785 0.9912 1.4796 1.4789 1.0303 1.5522 1.5404 1.1085 1.1098 1.5225 1.1131 1.11 1.1165 1.416 1.4172 1.5246 1.1103 1.1184 1.418 1.4167 1.4139 1.0976 1.412 1.0947 1.4125 1.0947 1.4139 1.0968 1.4137 1.0959 1.4153 1.0961 1.0959 1.4085 1.0941 1.4073 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 5 6 6 8 5 5 5 6 6 20 2 2 2 4 4 7 3 3 3 4 4 23 5 5 10 3 3 3 9 9 26 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 8 25 25 6 20 21 20 21 21 4 7 22 7 22 22 4 23 24 23 24 24 10 11 11 9 26 27 26 27 27 12 13 13 14 28 28 15 29 29 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 17 18 18 108.569 114.442 111.5363 111.282 113.8225 108.2414 109.1576 110.1915 107.8358 107.4022 109.696 106.7039 109.7543 113.0946 108.3554 109.2052 110.4506 107.6672 112.9437 109.4737 109.4576 106.723 120.6647 120.1719 119.1393 112.0368 106.9027 113.3069 109.3257 109.0957 105.913 120.6296 120.5926 118.7642 120.5941 119.7267 119.6761 120.3501 118.8897 120.7306 120.9862 118.5225 120.4894 121.1234 119.8443 119.0323 120.0202 119.9025 120.0748 120.2877 119.8238 119.8873 119.6045 120.1697 120.2229 118.7045 120.8979 120.3976 118.5573 120.9446 120.4967 119.1255 119.012 121.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 30 30 30 8 8 8 25 25 25 6 6 6 25 25 25 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 2 2 4 4 22 22 5 5 11 11 5 5 10 10 3 3 26 26 27 27 8 8 13 13 8 8 12 12 7 7 28 28 7 7 29 29 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 4 7 22 4 23 24 4 23 24 9 26 27 9 26 27 2 7 22 2 7 22 2 7 22 3 23 24 3 23 24 3 23 24 10 11 10 11 10 11 14 28 14 28 15 29 15 29 12 13 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 1 18 1 18 1 17 1 51.4259 174.2733 -67.5177 -178.3277 -58.8435 58.7219 54.2289 173.7131 -68.7215 173.8651 54.1201 -62.171 -58.5615 -178.3065 65.4024 -175.3018 65.7164 -55.4996 61.8246 -57.1573 -178.3732 -54.7822 -173.764 65.02 175.8118 57.4256 -59.2292 -62.3883 179.2255 62.5707 54.553 -63.8332 179.512 141.06 -40.7402 -98.2428 79.957 22.4917 -159.3085 177.5175 -3.1256 -0.7007 178.6562 -177.781 4.1815 0.4462 -177.5913 -36.1858 145.174 82.131 -96.5092 -162.4726 18.8872 -178.2651 2.227 0.3996 -179.1083 178.0258 -2.0228 -0.6394 179.312 0.3644 179.7894 -178.9927 0.4323 0.1439 -179.4601 178.1448 -1.4591 0.0485 179.9855 179.5467 -0.5163 0.4216 179.9931 -179.5303 0.0412 0.2316 179.6218 -179.1924 0.1979 -0.4846 -179.8745 179.1191 -0.2708 -179.9098 -0.2764 0.1529 179.7863 179.6786 0.0449 0.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.308932 0.000000 6.683434 4.864231 0.000000 8.988601 2.413943 2.450606 0.000000 10.474572 1.429014 3.832120 1.537305 0.000000 8.112918 3.789094 1.458841 1.528918 2.556849 0.000000 11.000578 2.378622 4.425438 2.556355 1.511106 3.096239 0.000000 6.002200 6.138910 1.455839 3.753412 4.956241 2.400249 5.322074 0.000000 4.496552 7.316837 2.453571 4.903673 6.256931 3.748869 6.693374 1.505649 0.000000 11.128211 3.610524 4.679896 3.368654 2.500179 3.302665 1.385240 5.229477 6.691812 0.000000 11.584509 2.722479 5.248492 3.369064 2.500317 4.109263 1.385234 6.209454 7.468217 2.415997 0.000000 4.000160 7.986307 3.278305 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0.88372 -0.04858 0.12168 0.14173 0.51488 0.26799 0.51606 0.27143 0.52455 0.26954 0.52097 0.27599 0.52291 0.25522 0.51172 0.24174 0.51982 0.26253 0.52173 0.28297 0.52168 0.23554 0.51614 0.20924 0.49909 0.16078 0.51893 0.23261 0.51987 0.23569 0.52118 0.24799 0.52107 0.24849 0.52078 0.24701 0.51646 0.23073 0.51659 0.23076 0.8018 0.3212 -1.1927 1.4726 -147.5479 -110.7021 -113.4374 5.1754 1.4701 5.1508 -23.6521 13.1937 10.4584 5.1754 1.4701 5.1508 181.6687 -23.7723 -16.7424 64.7356 26.5041 -21.2336 56.0555 1.9075 -5.6272 -11.8880 -14441.0146 -1006.6823 -610.2287 453.8282 320.1429 5.8066 -17.8168 132.1617 -1.7044 -2253.4552 -2227.5869 -284.5475 122.2682 16.7994 39.2127 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 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.486531 0.000000 6.879068 4.953935 0.000000 9.166339 2.478310 2.480915 0.000000 10.669641 1.478464 3.882085 1.552190 0.000000 8.334201 3.869928 1.479627 1.540423 2.591079 0.000000 11.373821 2.407862 4.525436 2.565386 1.522492 3.163146 0.000000 6.171378 6.286589 1.478874 3.833575 5.073960 2.487404 5.530508 0.000000 4.647200 7.425158 2.490628 4.964101 6.350978 3.832639 6.912499 1.524558 0.000000 11.714620 3.646743 4.937063 3.487596 2.553833 3.514643 1.416001 5.619497 7.108097 0.000000 11.899005 2.819843 5.254064 3.319027 2.548627 4.097091 1.417241 6.325997 7.604026 2.442950 0.000000 4.111314 7.482773 2.918658 5.148002 6.611626 4.335292 7.424055 2.556925 1.418006 7.816496 8.102079 0.000000 4.109652 8.682988 3.735460 6.205194 7.554342 4.989156 7.941305 2.555362 1.416731 8.011159 8.559800 2.439526 0.000000 12.522254 4.788556 5.932684 4.698275 3.855058 4.620199 2.458076 6.463138 7.937601 1.413908 2.825832 8.789669 8.670545 0.000000 12.697592 4.188156 6.200028 4.572990 3.848179 5.077614 2.454490 7.088074 8.386917 2.820266 1.411980 9.046268 9.182905 2.445084 0.000000 12.993557 5.009425 6.500686 5.146194 4.363776 5.300159 2.841881 7.150436 8.540434 2.449029 2.452032 9.362860 9.234058 1.413700 1.415294 0.000000 2.798659 8.760778 4.299708 6.480311 7.968315 5.736724 8.796256 3.860126 2.463365 9.215889 9.411029 1.412482 2.827119 10.162245 10.341445 10.691793 0.000000 2.796087 9.817095 4.898656 7.358125 8.775441 6.252202 9.243490 3.861228 2.465188 9.385302 9.814590 2.830146 1.413936 10.060989 10.465691 10.581269 2.461140 0.000000 1.828116 9.827363 5.098516 7.450716 8.931665 6.539223 9.598113 4.343298 2.819086 9.898146 10.173132 2.426956 2.425333 10.712612 10.969770 11.223554 1.408517 1.407325 0.000000 9.152964 2.722105 2.760627 1.108493 2.171455 2.186415 2.775305 4.154984 5.143153 3.878728 3.035850 5.323622 6.295193 4.879543 4.239011 5.029799 6.573643 7.392582 7.488705 0.000000 8.875819 2.680322 2.662030 1.109771 2.184370 2.156782 3.506747 4.054173 4.967490 4.440613 4.249458 4.851955 6.316257 5.722867 5.574104 6.202578 6.116564 7.344697 7.234968 1.787787 0.000000 10.845511 2.130059 4.135999 2.176308 1.113058 2.791137 2.161430 5.158984 6.479837 2.653104 3.432271 6.739371 7.703795 4.056807 4.601242 4.854900 8.114422 8.940236 9.094841 3.083662 2.533463 0.000000 8.583033 4.149364 2.101962 2.178305 2.819525 1.109988 3.521914 2.712005 4.083034 3.603933 4.699795 4.556232 5.253596 4.807076 5.675248 5.723394 5.962177 6.516756 6.788996 3.100477 2.510044 2.560647 0.000000 8.822574 4.209295 2.173466 2.182976 2.836010 1.116529 2.823781 2.795904 4.238954 2.903815 3.670026 5.010118 5.169827 3.780804 4.397677 4.446223 6.386326 6.516083 7.009731 2.539374 3.085660 3.128442 1.786598 0.000000 6.762111 5.062138 1.030298 2.669392 4.155502 2.090463 4.686938 2.086779 2.717233 5.269391 5.145590 3.059107 3.820478 6.155117 6.050635 6.506127 4.299428 4.878997 5.049268 2.515362 2.907653 4.645877 2.978056 2.553181 0.000000 6.603475 6.403654 2.091601 4.080979 5.126325 2.663223 5.659617 1.110348 2.162768 5.580951 6.651925 3.011980 3.114925 6.499225 7.440965 7.374555 4.288789 4.363137 4.809819 4.654921 4.223821 4.969029 2.409746 3.044584 2.970316 0.000000 6.627331 6.644343 2.178727 4.247908 5.348905 2.827889 5.496004 1.118446 2.165839 5.414906 6.199549 3.448561 2.642921 6.039025 6.754247 6.680872 4.618462 4.049698 4.830859 4.448952 4.713449 5.499159 3.159157 2.677270 2.534651 1.778982 0.000000 11.515662 3.993188 4.833925 3.624956 2.760551 3.396776 2.179738 5.367857 6.882265 1.097636 3.438695 7.588703 7.805909 2.177310 3.917782 3.441268 8.998720 9.185963 9.691362 4.278233 4.437288 2.418129 3.147106 2.931478 5.367216 5.118570 5.241951 0.000000 11.853361 2.514805 5.396632 3.324655 2.736046 4.404475 2.169337 6.622460 7.772029 3.429798 1.094697 8.106256 8.787246 3.920086 2.184434 3.447879 9.354410 9.958976 10.190829 2.816429 4.081822 3.761985 5.101321 4.190050 5.153747 7.035049 6.614642 4.335994 0.000000 11.157089 0.991202 4.919178 2.583747 2.025259 4.021923 3.273612 6.294985 7.306550 4.455233 3.750045 7.183183 8.632524 5.679946 5.140999 5.966864 8.402763 9.683853 9.558389 2.916557 2.353141 2.436737 4.227278 4.593824 5.054084 6.382408 6.807879 4.647182 3.342788 0.000000 4.980812 6.669341 2.593873 4.467581 5.911548 3.886155 6.887772 2.740261 2.165989 7.395695 7.602324 1.094686 3.425418 8.483732 8.665451 9.067210 2.182312 3.924702 3.426323 4.721889 3.996145 6.016525 4.066475 4.744064 2.820632 3.072326 3.784609 7.161582 7.536459 6.279205 0.000000 4.965675 8.904090 4.067990 6.444672 7.680239 5.114672 7.868795 2.762409 2.180957 7.781120 8.468814 3.436639 1.096779 8.288059 8.940317 8.853892 3.923851 2.169638 3.417194 6.526899 6.726527 7.826985 5.377592 5.064319 4.173741 3.271536 2.400019 7.588833 8.809058 8.969700 4.333419 0.000000 12.927751 5.744262 6.517044 5.536943 4.730586 5.236959 3.448407 6.840955 8.329475 2.178330 3.921710 9.279908 8.961529 1.095915 3.440060 2.179995 10.646296 10.369650 11.114225 5.812124 6.537180 4.746437 5.272435 4.351595 6.830438 6.766897 6.329953 2.503699 5.015845 6.600769 9.044669 8.480338 0.000000 13.231237 4.841468 6.948184 5.350126 4.723085 5.944967 3.445548 7.867246 9.081232 3.916276 2.175872 9.711422 9.829494 3.438672 1.096066 2.179538 10.951854 11.061400 11.554427 4.840086 6.307648 5.561811 6.633989 5.284692 6.665278 8.316862 7.507795 5.013732 2.516620 5.764966 9.349093 9.588218 4.346701 0.000000 13.727134 6.069890 7.416113 6.203443 5.459640 6.276880 3.937779 7.962404 9.327237 3.443096 3.445243 10.225943 9.909408 2.181002 2.183007 1.095902 11.529216 11.250074 11.974617 6.034073 7.272531 5.930655 6.703589 5.352683 7.384031 8.206826 7.385758 4.346935 4.355311 7.036254 9.998634 9.439890 2.513659 2.513105 0.000000 2.925776 9.040261 4.960018 6.910096 8.391431 6.356183 9.345992 4.741594 3.457618 9.869375 9.945750 2.186147 3.921161 10.889561 10.960340 11.401297 1.094080 3.448503 2.177257 6.999413 6.391961 8.532572 6.559239 7.114197 4.933358 5.110156 5.587364 9.652924 9.793603 8.575548 2.529741 5.017863 11.426771 11.549697 12.279884 0.000000 2.923633 10.785758 5.857317 8.316534 9.707713 7.161449 10.076891 4.741664 3.458772 10.145054 10.609192 3.923879 2.187698 10.719617 11.163387 11.214652 3.449078 1.093771 2.176981 8.315340 8.367884 9.881425 7.431337 7.316707 5.805354 5.219459 4.742667 9.957629 10.791971 10.696485 5.018443 2.508719 10.965900 11.729059 11.810616 4.346557 0.000000 0.8944464 0.0894215 0.0849753 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= 218 218 218 219 219 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 9686 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1209.04536212659 -1209.14414971259 -0.098787585998 -1209.37598489543 -0.231835182838 -1209.38343868582 -0.007453790396 -1209.40258424291 -0.019145557085 -1209.40357264497 -0.000988402067 -1209.40360874921 -0.000036104231 -1209.40361541724 -0.000006668039 -1209.40373709639 -0.000121679151 -1209.40373695761 0.000000138785 -1209.40373734406 -0.000000386453 -1209.40373752025 -0.000000176189 -1209.40373752477 -0.000000004517 -1209.40373752492 -0.000000000152 -1209.40373752497 -0.000000000050 -1209.40373752500 -0.000000000027 -1209.40373752 16 1.205594856359e+03 -5.586683922026e+03 1.796890818447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15464362e-01 1.26369846e-01 -4.69253780e-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 33 34 35 36 37 17 8 7 6 6 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 1 1 1 1 -0.044635833 0.001228283 0.014025762 0.021449309 -0.005584066 0.020781755 -0.004683739 -0.014829503 -0.003354550 0.000136046 0.005042488 -0.004643589 -0.006270437 0.005450667 -0.005602298 0.004090764 -0.007543741 0.009348275 -0.013699010 -0.029490747 -0.000075098 -0.010272671 0.005056961 -0.004478836 0.028642389 0.000069977 -0.010617652 0.000454010 0.008678078 -0.013102000 0.006039796 0.005812770 0.018873639 -0.009377935 -0.006974600 -0.002867468 -0.004708739 0.005925425 0.006916646 -0.000758949 0.007800589 -0.010560609 0.004620757 0.004320047 0.008603363 0.006690079 0.012365202 0.000508975 -0.008079100 -0.011593050 -0.007285786 -0.003051316 0.011001524 0.011805329 0.029628571 -0.000221669 -0.008872374 0.002432993 0.003861692 0.005723136 -0.004500614 -0.005991626 -0.002977723 -0.005126280 0.002477680 -0.013698599 -0.002052547 -0.001550753 -0.007286385 0.011968537 0.010726138 -0.004138458 -0.003083496 -0.001261200 0.010462000 0.003133576 -0.004884792 -0.004105738 0.004281602 0.014144535 -0.002250648 -0.002849090 -0.003916990 -0.005276527 -0.001036700 -0.007893549 0.000566695 -0.004498786 -0.015903839 0.002890970 0.003082043 -0.003436800 -0.003393569 0.004692474 0.004543329 0.001227267 0.000270617 0.004109878 -0.005447573 0.003333514 0.002017498 0.005558148 0.003421520 0.006067901 -0.000102150 -0.005573251 -0.002530938 -0.000782345 -0.004110103 0.002907201 0.003628015 0.044635833 0.009709405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.42625184524 -1209.42629934859 -0.000047503351 -1209.42629944946 -0.000000100869 -1209.42629953686 -0.000000087399 -1209.42629956989 -0.000000033031 -1209.42629957268 -0.000000002791 -1209.42629957277 -0.000000000088 -1209.42629957278 -0.000000000010 -1209.42629957 8 1.204233379423e+03 -5.528711951141e+03 1.768755898572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22403 0.97453 1.01050 1.08670 0.92861 1.78354 1.80305 1.80099 0.22886 0.22733 0.22803 0.67820 0.92675 0.89470 0.60257 0.96916 0.95540 1.13237 0.85942 0.94522 0.93186 1.17565 0.98127 1.27338 0.43533 0.23303 0.48931 1.15936 0.83098 0.83323 0.76656 0.93635 1.15907 0.94700 0.15229 0.40034 0.11828 1.17431 0.81412 0.72594 0.63411 0.86219 0.89399 0.90362 0.08648 0.17137 0.17632 1.17444 0.81400 0.73798 0.63268 0.85933 0.78632 0.89878 0.07041 0.07710 0.16862 1.17432 0.81427 0.72992 0.62909 0.80339 0.91832 0.90902 0.04088 0.17436 0.17303 1.17439 0.81397 0.75813 0.38849 0.80906 0.87104 0.90682 0.09124 -0.08312 -0.22050 1.17430 0.81420 0.72871 0.67581 0.85115 0.88543 0.90916 0.06843 0.19023 0.18709 1.17441 0.81399 0.75623 0.40667 0.89234 0.91515 0.77193 -0.11718 -0.24774 0.19357 1.17439 0.81406 0.75142 0.54891 0.81163 0.88534 0.91645 0.21982 0.11586 0.19998 1.17439 0.81403 0.75272 0.55470 0.80148 0.89823 0.91210 0.17582 0.12993 0.16337 1.17439 0.81402 0.75286 0.56010 0.91038 0.93708 0.76286 0.07866 0.16225 0.21954 1.17440 0.81406 0.75226 0.55274 0.90310 0.93400 0.77337 0.09799 0.18246 0.24039 1.17442 0.81415 0.75533 0.51996 0.80192 0.88855 0.91323 0.16540 0.12774 0.07005 1.17442 0.81414 0.75518 0.52560 0.80551 0.87855 0.91899 0.19584 0.02799 0.13081 1.17442 0.81417 0.75537 0.53354 0.80921 0.89518 0.89696 0.21318 0.14826 -0.00032 1.17438 0.81408 0.75305 0.52001 0.90546 0.92859 0.78182 0.00510 0.10370 0.22553 1.17438 0.81409 0.75336 0.51757 0.91554 0.91890 0.78146 0.06965 0.04901 0.21445 1.17452 0.81399 0.75199 0.64122 0.75214 0.95267 0.82316 -0.02412 -0.01321 0.23067 0.51134 0.27050 0.51094 0.28351 0.51662 0.28833 0.51522 0.28509 0.51291 0.27066 0.50459 0.24260 0.51194 0.26297 0.51306 0.28563 0.51630 0.25523 0.51267 0.22402 0.49001 0.17548 0.51072 0.21187 0.51520 0.24603 0.51625 0.25841 0.51611 0.25952 0.51597 0.25633 0.51180 0.23487 0.51186 0.23390 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 33 34 35 36 37 Cl O N C C 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 H H H H -0.066766 -0.456845 -0.303479 -0.442438 -0.219647 -0.366587 0.490493 -0.484505 0.440630 -0.437840 -0.376765 -0.372140 -0.424767 -0.230744 -0.227023 -0.239979 -0.211708 -0.208405 -0.103024 0.218152 0.205543 0.195045 0.199685 0.216438 0.252810 0.225092 0.201314 0.228472 0.263315 0.334506 0.277413 0.238777 0.225341 0.224369 0.227699 0.253329 0.254240 0.00000 4.95607274e-01 3.39849459e-01 -3.75745018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2597 0.8638 -0.9550 1.8014 -155.5330 -108.2196 -116.4448 5.0519 2.2908 -0.7438 -28.8006 18.5129 10.2877 5.0519 2.2908 -0.7438 252.0659 1.5797 -16.4422 35.1587 81.0192 -8.5730 82.2847 6.5113 -8.8222 6.3556 -15979.2594 -1055.5651 -501.6609 288.8699 428.0902 -26.9441 23.0677 226.0794 31.8340 -2380.2560 -2436.7169 -297.4255 18.6319 43.7079 16.7590 0 -1209.4262996 7.543E-9 1.133E-5 -21.4125235,13.7638749,7.6486486,3.7559776,1.7031331,-0.5529966 C01 [X(C16H18Cl1N1O1)] 0.4956073 0.3398495 -0.375745 @ 0.000041046 0.000001091 -0.000012207 -0.000013496 0.000019207 -0.000006433 0.000008911 0.000003756 -0.000010402 0.000008180 0.000008357 -0.000020333 -0.000000188 -0.000023012 0.000015407 0.000003099 -0.000005089 0.000007869 0.000007770 -0.000002346 0.000003857 0.000003543 -0.000006529 0.000013869 0.000007225 0.000014318 -0.000003558 0.000001977 0.000003156 -0.000000639 -0.000003419 -0.000009178 -0.000005144 -0.000018914 -0.000014942 0.000005970 0.000000645 -0.000002403 0.000005315 0.000000999 0.000005516 0.000001617 0.000003665 0.000002005 0.000003843 0.000001628 -0.000000336 0.000007547 0.000024918 0.000004085 -0.000003929 0.000017276 -0.000006585 0.000000777 -0.000077238 -0.000001645 0.000017690 -0.000000567 -0.000002942 0.000002522 -0.000002656 -0.000004875 -0.000005113 -0.000005313 0.000006208 -0.000011158 -0.000003231 0.000007234 -0.000006865 0.000000248 0.000001747 0.000001848 -0.000010789 -0.000002866 -0.000001835 -0.000005747 0.000001981 -0.000000737 0.000008629 0.000007979 -0.000000340 -0.000001186 0.000004977 -0.000000843 -0.000000154 -0.000003576 -0.000000283 0.000002297 -0.000008623 -0.000013461 0.000003313 0.000001123 -0.000007589 -0.000003634 0.000005483 0.000006715 -0.000000670 0.000004839 0.000004653 0.000000290 -0.000007012 0.000004728 0.000002386 -0.000000555 0.000006795 -0.000001014 -0.000005666 -0.000005059 0.000000173 0.000005115 0.000004908 257.63029999999986 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029313 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6600.inp" -scrdir="/scratch/" chk=000029313-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 000029313 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 35 16 14 12 12 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 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000118 0.000042 0.073615 0.028334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.339497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.2964076802 234 540 234 73 73 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 37 37 37 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 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.486531 0.000000 6.879068 4.953935 0.000000 9.166339 2.478310 2.480916 0.000000 10.669641 1.478465 3.882085 1.552189 0.000000 8.334201 3.869929 1.479628 1.540423 2.591078 0.000000 11.373820 2.407862 4.525436 2.565385 1.522492 3.163146 0.000000 6.171377 6.286589 1.478874 3.833576 5.073959 2.487405 5.530509 0.000000 4.647200 7.425158 2.490628 4.964101 6.350978 3.832639 6.912499 1.524558 0.000000 11.714620 3.646744 4.937064 3.487596 2.553833 3.514643 1.416001 5.619498 7.108097 0.000000 11.899005 2.819844 5.254064 3.319027 2.548627 4.097090 1.417242 6.325996 7.604026 2.442951 0.000000 4.111314 7.482773 2.918658 5.148002 6.611626 4.335292 7.424054 2.556924 1.418005 7.816496 8.102079 0.000000 4.109651 8.682989 3.735460 6.205195 7.554342 4.989156 7.941305 2.555362 1.416732 8.011160 8.559801 2.439526 0.000000 12.522253 4.788556 5.932684 4.698274 3.855058 4.620198 2.458075 6.463138 7.937601 1.413908 2.825832 8.789669 8.670545 0.000000 12.697592 4.188156 6.200028 4.572989 3.848178 5.077614 2.454489 7.088074 8.386917 2.820266 1.411980 9.046268 9.182906 2.445084 0.000000 12.993557 5.009425 6.500686 5.146193 4.363776 5.300159 2.841881 7.150436 8.540434 2.449029 2.452032 9.362860 9.234058 1.413700 1.415293 0.000000 2.798659 8.760778 4.299707 6.480312 7.968315 5.736724 8.796256 3.860126 2.463365 9.215889 9.411029 1.412482 2.827119 10.162245 10.341445 10.691793 0.000000 2.796087 9.817095 4.898656 7.358126 8.775441 6.252202 9.243491 3.861228 2.465189 9.385303 9.814589 2.830145 1.413936 10.060989 10.465691 10.581269 2.461140 0.000000 1.828116 9.827363 5.098515 7.450716 8.931665 6.539223 9.598113 4.343298 2.819086 9.898147 10.173132 2.426956 2.425333 10.712612 10.969770 11.223553 1.408518 1.407325 0.000000 9.152964 2.722105 2.760628 1.108493 2.171454 2.186415 2.775305 4.154985 5.143153 3.878729 3.035850 5.323622 6.295193 4.879542 4.239011 5.029799 6.573643 7.392582 7.488705 0.000000 8.875819 2.680322 2.662031 1.109772 2.184371 2.156783 3.506747 4.054174 4.967490 4.440613 4.249458 4.851955 6.316258 5.722867 5.574104 6.202578 6.116564 7.344697 7.234969 1.787788 0.000000 10.845511 2.130060 4.136000 2.176308 1.113059 2.791137 2.161430 5.158984 6.479838 2.653104 3.432271 6.739372 7.703796 4.056807 4.601242 4.854900 8.114422 8.940236 9.094842 3.083663 2.533464 0.000000 8.583033 4.149364 2.101963 2.178305 2.819524 1.109988 3.521914 2.712006 4.083034 3.603933 4.699795 4.556232 5.253597 4.807076 5.675247 5.723394 5.962177 6.516757 6.788997 3.100477 2.510044 2.560647 0.000000 8.822574 4.209294 2.173466 2.182975 2.836009 1.116528 2.823780 2.795904 4.238955 2.903816 3.670026 5.010118 5.169828 3.780804 4.397677 4.446223 6.386326 6.516084 7.009731 2.539374 3.085660 3.128442 1.786598 0.000000 6.762111 5.062138 1.030298 2.669393 4.155501 2.090464 4.686938 2.086779 2.717233 5.269392 5.145589 3.059107 3.820478 6.155117 6.050635 6.506127 4.299429 4.878998 5.049269 2.515362 2.907653 4.645878 2.978056 2.553181 0.000000 6.603475 6.403654 2.091600 4.080978 5.126324 2.663222 5.659617 1.110348 2.162768 5.580951 6.651925 3.011980 3.114925 6.499225 7.440964 7.374555 4.288789 4.363137 4.809820 4.654921 4.223821 4.969029 2.409746 3.044584 2.970316 0.000000 6.627330 6.644344 2.178727 4.247908 5.348905 2.827889 5.496004 1.118445 2.165839 5.414906 6.199549 3.448560 2.642921 6.039026 6.754247 6.680873 4.618461 4.049698 4.830859 4.448952 4.713449 5.499159 3.159158 2.677271 2.534651 1.778982 0.000000 11.515661 3.993188 4.833925 3.624955 2.760551 3.396775 2.179738 5.367857 6.882265 1.097636 3.438695 7.588702 7.805909 2.177310 3.917782 3.441269 8.998720 9.185963 9.691362 4.278233 4.437288 2.418129 3.147106 2.931477 5.367215 5.118570 5.241951 0.000000 11.853360 2.514805 5.396632 3.324655 2.736045 4.404475 2.169338 6.622460 7.772028 3.429799 1.094698 8.106255 8.787246 3.920086 2.184435 3.447879 9.354409 9.958976 10.190829 2.816429 4.081822 3.761985 5.101321 4.190050 5.153747 7.035049 6.614642 4.335995 0.000000 11.157088 0.991202 4.919178 2.583746 2.025260 4.021922 3.273613 6.294985 7.306549 4.455233 3.750045 7.183182 8.632524 5.679946 5.140999 5.966864 8.402762 9.683852 9.558388 2.916556 2.353140 2.436737 4.227278 4.593823 5.054083 6.382408 6.807879 4.647182 3.342788 0.000000 4.980811 6.669341 2.593873 4.467582 5.911548 3.886156 6.887772 2.740261 2.165988 7.395696 7.602324 1.094685 3.425418 8.483732 8.665451 9.067210 2.182312 3.924702 3.426323 4.721890 3.996145 6.016525 4.066475 4.744064 2.820632 3.072326 3.784608 7.161582 7.536459 6.279205 0.000000 4.965675 8.904090 4.067989 6.444672 7.680239 5.114671 7.868795 2.762408 2.180957 7.781121 8.468814 3.436638 1.096779 8.288059 8.940316 8.853891 3.923851 2.169638 3.417194 6.526899 6.726527 7.826985 5.377592 5.064320 4.173741 3.271536 2.400018 7.588832 8.809057 8.969700 4.333418 0.000000 12.927750 5.744262 6.517044 5.536942 4.730586 5.236958 3.448406 6.840955 8.329475 2.178329 3.921710 9.279907 8.961529 1.095915 3.440059 2.179995 10.646296 10.369650 11.114225 5.812123 6.537180 4.746437 5.272435 4.351595 6.830438 6.766896 6.329953 2.503699 5.015846 6.600769 9.044668 8.480338 0.000000 13.231237 4.841467 6.948184 5.350125 4.723084 5.944966 3.445547 7.867246 9.081232 3.916275 2.175872 9.711421 9.829494 3.438672 1.096066 2.179537 10.951854 11.061400 11.554427 4.840085 6.307648 5.561810 6.633988 5.284692 6.665278 8.316862 7.507795 5.013731 2.516620 5.764966 9.349092 9.588218 4.346700 0.000000 13.727134 6.069890 7.416113 6.203442 5.459640 6.276880 3.937778 7.962403 9.327237 3.443096 3.445243 10.225943 9.909408 2.181001 2.183007 1.095901 11.529216 11.250074 11.974616 6.034072 7.272531 5.930655 6.703589 5.352683 7.384031 8.206825 7.385758 4.346934 4.355311 7.036254 9.998634 9.439890 2.513659 2.513105 0.000000 2.925776 9.040262 4.960018 6.910097 8.391431 6.356184 9.345993 4.741594 3.457618 9.869376 9.945750 2.186148 3.921160 10.889562 10.960340 11.401297 1.094080 3.448503 2.177258 6.999414 6.391961 8.532573 6.559240 7.114198 4.933358 5.110156 5.587364 9.652924 9.793602 8.575548 2.529742 5.017863 11.426771 11.549697 12.279884 0.000000 2.923632 10.785758 5.857316 8.316534 9.707713 7.161449 10.076891 4.741664 3.458772 10.145054 10.609192 3.923879 2.187698 10.719617 11.163387 11.214652 3.449077 1.093771 2.176981 8.315340 8.367884 9.881426 7.431337 7.316708 5.805354 5.219460 4.742667 9.957629 10.791970 10.696484 5.018443 2.508719 10.965899 11.729059 11.810616 4.346557 0.000000 C16H18ClNO 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 0 0 0 0 0 257.63029999999986 AuxInfo=1/0/N:16,14,15,10,11,12,13,17,18,4,6,8,9,7,19,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:37ClONCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s5;s3;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s1s17s18;s4;s4;s5;s6;s6;s3;s8;s8;s10;s11;s2;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8944465 0.0894215 0.0849753 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= 11935 NPrTT= 59792 LenC2= 9686 LenP2D= 30665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.14D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1209.11079043890 -1209.19070214250 -0.079911703604 -1209.39955676809 -0.208854625587 -1209.40777389447 -0.008217126376 -1209.42482492509 -0.017051030629 -1209.42611657893 -0.001291653836 -1209.42617010264 -0.000053523715 -1209.42617895645 -0.000008853809 -1209.42631196857 -0.000133012114 -1209.42631171875 0.000000249820 -1209.42631227702 -0.000000558271 -1209.42631244651 -0.000000169491 -1209.42631245493 -0.000000008416 -1209.42631245522 -0.000000000293 -1209.42631245527 -0.000000000055 -1209.42631245527 0.000000000000 -1209.42631246 16 1.204233038240e+03 -5.528711264632e+03 1.768755506256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501093. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.27D+02 7.50D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 8.65D+01 1.94D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.47D-01 1.27D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.88D-04 2.91D-03. 71 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.31D-08 2.67D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.44D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.53D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.637 23.042 185.354 2.138 6.346 135.068 358.798 49.157 364.042 4.673 19.740 259.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2558.400S Wed May 3 07:53:15 2017 -100.69977 -18.76256 -13.99034 -9.96644 -9.96133 -9.93389 -9.92809 -9.92322 -9.92132 -9.92006 -9.91815 -9.91405 -9.91280 -9.90782 -9.90742 -9.90661 -9.90594 -9.90574 -9.90171 -9.17880 -7.00449 -6.99087 -6.99055 -0.93062 -0.83463 -0.80686 -0.77786 -0.76109 -0.72013 -0.69095 -0.68872 -0.67405 -0.66721 -0.61632 -0.58731 -0.56385 -0.55513 -0.54665 -0.53053 -0.51827 -0.46775 -0.46247 -0.45656 -0.44245 -0.43236 -0.41836 -0.41095 -0.40700 -0.39684 -0.38916 -0.38762 -0.37973 -0.37236 -0.36824 -0.35952 -0.35670 -0.34424 -0.33180 -0.31951 -0.31698 -0.31537 -0.31135 -0.30163 -0.29709 -0.28340 -0.27853 -0.26611 -0.23835 -0.22966 -0.22578 -0.21865 -0.21568 -0.17905 -0.05024 -0.04624 -0.04008 -0.03796 -0.01256 0.03954 0.06083 0.08071 0.08148 0.09160 0.09429 0.09770 0.10510 0.10951 0.12360 0.12924 0.13102 0.13862 0.14359 0.14542 0.15258 0.15609 0.15954 0.16586 0.16797 0.17407 0.17870 0.18750 0.19148 0.19898 0.20914 0.21514 0.21777 0.22374 0.23382 0.24101 0.25844 0.26588 0.27095 0.27760 0.28494 0.28653 0.29400 0.30088 0.30749 0.31805 0.31895 0.32910 0.33605 0.34271 0.34373 0.34796 0.35047 0.35325 0.36164 0.36446 0.37294 0.37535 0.37905 0.39616 0.39944 0.40191 0.40520 0.40827 0.41041 0.41779 0.42001 0.42228 0.43654 0.44332 0.45146 0.46016 0.47169 0.48037 0.48974 0.49438 0.51135 0.51565 0.52465 0.55388 0.56540 0.57836 0.60927 0.61478 0.62110 0.62833 0.63110 0.64104 0.65782 0.67219 0.68681 0.68963 0.70130 0.71590 0.73178 0.73936 0.76477 0.78959 0.79350 0.80255 0.81446 0.86644 0.87792 0.88705 0.90653 0.91784 0.92449 0.93786 0.94733 0.95621 0.96754 0.98947 0.99550 1.02100 1.02597 1.04198 1.04639 1.05546 1.06264 1.07911 1.09843 1.10173 1.12639 1.14923 1.16539 1.17445 1.19333 1.21821 1.23978 1.27951 1.30887 1.32893 1.34615 1.37029 1.43863 1.49192 1.57057 1.73957 5.87781 5.90857 5.91323 8.80513 22.29221 22.32408 22.50040 22.51792 22.54737 22.55760 22.56484 22.60037 22.61996 22.64297 22.65223 22.66853 22.68436 22.68963 22.76919 22.77904 31.51076 41.52349 217.70588 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 33 34 35 36 37 Cl O N C C 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 H H H H -0.066788 -0.456841 -0.303518 -0.442305 -0.219878 -0.366697 0.490526 -0.484567 0.440516 -0.437676 -0.376890 -0.372140 -0.424686 -0.230763 -0.227019 -0.239981 -0.211771 -0.208425 -0.102930 0.218152 0.205535 0.195096 0.199734 0.216504 0.252811 0.225116 0.201341 0.228469 0.263337 0.334518 0.277407 0.238789 0.225356 0.224362 0.227698 0.253360 0.254247 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 19 Cl O N C C C C C C C C C C C C C C C C -0.066788 -0.122323 -0.050706 -0.018618 -0.024782 0.049541 0.490526 -0.058110 0.440516 -0.209207 -0.113553 -0.094733 -0.185897 -0.005407 -0.002657 -0.012283 0.041588 0.045823 -0.102930 0.00000 -5.05390302e-01 -3.74212062e-01 -3.26599659e-01 2.42636851e+02 2.30420212e+01 1.85353842e+02 2.13763648e+00 6.34562697e+00 1.35068197e+02 -1.2022 0.0013 0.0020 0.0022 5.3321 10.0786 16.4630 23.0342 32.8279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2786 23.0001 32.8243 39.3463 55.2907 88.7446 108.3659 130.8454 150.3211 163.7644 198.0099 215.3383 248.1458 278.5035 311.1305 319.4468 348.2150 368.4113 392.7596 404.3026 411.5984 461.2614 493.5504 511.9007 556.8874 591.4864 616.6187 625.2070 647.9615 694.4098 706.2066 714.8534 752.0188 770.7074 800.8890 824.9508 833.6259 838.9132 857.4326 924.0660 943.8991 956.9641 974.2060 978.9678 984.2264 989.8511 995.6604 1000.1709 1003.6273 1025.2784 1028.6921 1069.9623 1073.7834 1077.7245 1102.3742 1109.0407 1141.0346 1157.6957 1170.7715 1172.9843 1176.1521 1185.6157 1210.8621 1221.0853 1236.5715 1268.4829 1283.9017 1289.7466 1312.3713 1321.1051 1334.1198 1373.5829 1380.2388 1387.4972 1397.2373 1404.2487 1441.7924 1452.3727 1457.2382 1472.5261 1481.3824 1485.6126 1496.9225 1588.8540 1595.6217 1601.7752 1615.5233 2866.2325 2892.0585 2937.9362 2969.5584 2971.1702 2982.1212 3036.0811 3112.7239 3125.9071 3127.3707 3139.2130 3149.5989 3154.5074 3165.9460 3167.3947 3171.0277 3427.9359 3553.9298 6.0308 4.0523 5.7283 4.0722 5.6786 4.8352 2.2686 2.9218 4.8621 2.9771 4.9406 4.5724 4.4333 4.8120 1.3820 2.8834 3.9754 4.0443 5.7872 2.8430 2.9399 3.6910 3.9668 3.4204 2.9870 3.8480 6.3672 6.8670 4.9456 1.7653 1.7717 2.1748 2.2439 1.9527 2.6118 1.7178 1.3984 1.2922 1.2452 1.4346 1.4390 2.8858 1.6403 1.3924 1.9787 5.2685 1.3795 4.0428 2.3926 2.5212 2.0283 2.6813 2.9525 1.6927 1.3776 1.9440 4.1153 1.3302 1.1497 1.1463 1.1238 1.1345 2.6350 1.4938 1.3050 1.2233 1.1730 1.2253 1.2617 1.3207 1.5683 2.4583 4.4382 3.1197 2.0593 1.7753 2.0883 1.2088 1.1071 1.7685 1.3304 2.3532 1.0867 7.4616 6.1654 6.2658 6.1508 1.0708 1.0677 1.0843 1.0592 1.0863 1.0904 1.1033 1.0872 1.0865 1.0896 1.0923 1.0883 1.0957 1.1002 1.0955 1.0969 1.0744 1.0659 0.0008 0.0013 0.0036 0.0037 0.0102 0.0224 0.0157 0.0295 0.0647 0.0470 0.1141 0.1249 0.1608 0.2199 0.0788 0.1734 0.2840 0.3234 0.5260 0.2738 0.2934 0.4627 0.5693 0.5281 0.5458 0.7932 1.4264 1.5815 1.2234 0.5015 0.5206 0.6548 0.7477 0.6834 0.9870 0.6888 0.5726 0.5358 0.5394 0.7218 0.7554 1.5570 0.9172 0.7862 1.1293 3.0414 0.8058 2.3828 1.4199 1.5615 1.2646 1.8085 2.0057 1.1584 0.9863 1.4088 3.1568 1.0504 0.9285 0.9293 0.9160 0.9396 2.2762 1.3123 1.1757 1.1597 1.1393 1.2009 1.2804 1.3581 1.6446 2.7327 4.9816 3.5386 2.3687 2.0625 2.5578 1.5024 1.3852 2.2593 1.7201 3.0600 1.4347 11.0981 9.2485 9.4718 9.4583 5.1829 5.2617 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