Gaussian 09 GINC-KIMIK2063 CBGUSER 000275178 EM64L-G09RevD.01 26-Apr-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 343.11879999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32651.inp" -scrdir="/scratch/" chk=000275178.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 000275178 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 35 35 16 16 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 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 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 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 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 9 10 11 12 7 9 12 8 10 11 13 15 14 16 11 12 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38 1.6996 1.6995 1.2031 1.2031 1.4764 1.3424 1.5045 1.4764 1.3424 1.5045 1.403 1.403 1.403 1.403 1.5094 1.5094 1.3951 1.0892 1.3951 1.0892 1.3952 1.0892 1.3952 1.0892 1.4048 1.4048 1.4934 1.4048 1.4048 1.4934 1.0886 1.0886 1.0886 1.0886 1.0983 1.0984 1.101 1.101 1.0983 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 3 3 6 4 4 5 7 7 19 8 8 20 7 7 21 8 8 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 36 36 37 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 12 12 10 11 11 13 15 15 14 16 16 5 11 11 6 12 12 6 9 9 5 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 122.7493 116.4704 120.7803 122.7479 116.471 120.7811 119.9762 119.9754 120.0474 119.9729 119.9793 120.0467 122.0045 113.6582 124.3373 122.005 113.6585 124.3365 123.968 121.1505 114.8815 123.9679 121.15 114.8821 119.8869 120.1069 120.0062 119.8873 120.1069 120.0058 119.887 120.1069 120.0061 119.8874 120.1061 120.0065 119.4451 120.2697 120.2802 119.445 120.2719 120.2782 120.3666 119.6574 119.9756 120.3665 119.6571 119.976 120.3665 119.6555 119.9777 120.3665 119.6557 119.9775 112.4351 112.422 110.5904 106.9028 107.087 107.0894 110.5904 112.4323 112.4246 107.0876 107.0891 106.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 7 7 9 9 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 13 15 13 15 1 11 1 11 4 10 4 10 14 16 14 16 2 12 2 12 3 9 3 9 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 3 6 3 6 4 5 4 5 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37 38 90.162 -90.2099 -89.8372 89.7909 -0.0063 179.9714 179.9928 -0.0295 -0.2242 179.769 179.7766 -0.2302 90.2093 -90.1626 -89.8022 89.8258 0.0216 -179.9806 -179.9664 0.0314 -0.2844 179.7257 179.7043 -0.2856 179.8888 -0.1025 0.2609 -179.7303 -179.889 0.0987 -0.2612 179.7266 179.8899 -0.1019 0.2621 -179.7297 -179.8896 0.0978 -0.2618 179.7256 0.28 -179.7297 -179.6994 0.2909 0.2246 -179.7688 -179.7734 0.2332 -0.0992 -179.8923 179.892 0.099 -0.1001 -179.893 179.8917 0.0988 0.0997 179.8918 -179.8881 -0.0959 0.0995 179.8917 -179.8879 -0.0957 -0.0616 179.7308 -179.2562 0.5362 0.0614 -179.7301 179.2559 -0.5356 -150.9774 -30.2705 89.3732 29.8348 150.5417 -89.8146 -0.0614 179.7307 -179.2561 0.5361 0.0617 -179.7298 179.2563 -0.5352 89.4645 -150.8874 -30.1805 -89.7234 29.9247 150.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 12967 LenP2D= 39992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.05D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00671 0.00677 0.00853 0.00853 0.01072 0.01078 0.01357 0.01460 0.01543 0.01546 0.01586 0.01758 0.01761 0.01794 0.01988 0.02034 0.02068 0.02074 0.02074 0.02077 0.02090 0.02094 0.02096 0.02096 0.02099 0.02108 0.02112 0.02113 0.02115 0.02115 0.04316 0.07143 0.07155 0.07290 0.07290 0.13530 0.15671 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16034 0.16072 0.21802 0.21999 0.22000 0.22963 0.23228 0.23997 0.24307 0.24993 0.24993 0.24997 0.24997 0.25000 0.25000 0.25000 0.25000 0.25004 0.25109 0.25562 0.27086 0.29744 0.30477 0.31297 0.33078 0.33236 0.33572 0.33592 0.33865 0.33866 0.33866 0.33901 0.34364 0.34889 0.34910 0.34911 0.34911 0.34977 0.34977 0.34977 0.34986 0.35010 0.35696 0.35945 0.41425 0.41436 0.41590 0.41591 0.44968 0.44968 0.44985 0.45421 0.45596 0.45597 0.46434 0.48464 0.53351 0.58496 0.84312 1.03282 RFO step: Lambda=-9.54216110D-07. 1 2 0.00061531 0.00000058 0.00000045 0.00000024 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 R39 R40 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 A65 A66 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 3.40445 3.40445 2.38811 2.38811 2.82370 2.58932 2.84471 2.82370 2.58932 2.84471 2.67587 2.67581 2.67586 2.67582 2.83890 2.83890 2.66575 2.07048 2.66575 2.07048 2.66580 2.07048 2.66579 2.07048 2.68031 2.68025 2.86941 2.68030 2.68026 2.86941 2.07232 2.07232 2.07231 2.07232 2.08631 2.08635 2.09258 2.09258 2.08632 2.08634 2.17033 2.04310 2.06975 2.17033 2.04310 2.06975 2.10197 2.10197 2.07915 2.10197 2.10197 2.07915 2.11393 2.00723 2.16203 2.11393 2.00723 2.16203 2.10588 2.12590 2.05141 2.10588 2.12590 2.05141 2.09845 2.09250 2.09222 2.09845 2.09251 2.09222 2.09844 2.09253 2.09220 2.09845 2.09252 2.09221 2.05969 2.11160 2.11168 2.05969 2.11162 2.11167 2.11530 2.08361 2.08428 2.11530 2.08360 2.08428 2.11531 2.08360 2.08428 2.11530 2.08360 2.08428 1.94720 1.94721 1.93457 1.88659 1.87246 1.87237 1.93457 1.94720 1.94720 1.87244 1.87239 1.88659 1.57637 -1.58032 -1.56509 1.56140 0.00018 3.14158 -3.14155 -0.00014 0.00030 3.14145 -3.14117 -0.00002 1.57978 -1.57692 -1.56186 1.56463 -0.00001 -3.14156 -3.14155 0.00008 0.00121 3.14140 -3.14042 -0.00024 3.13408 -0.01223 0.00739 -3.13892 -3.13415 0.01222 -0.00746 3.13891 3.13413 -0.01221 0.00745 -3.13890 -3.13410 0.01224 -0.00741 3.13893 -0.00133 -3.14150 3.14045 0.00028 -0.00036 -3.14150 3.14119 0.00005 -0.00637 3.13630 3.13994 -0.00058 -0.00647 3.13624 3.13987 -0.00060 0.00650 -3.13622 -3.13987 0.00059 0.00640 -3.13628 -3.13994 0.00057 0.00516 -3.13751 -3.11446 0.02605 -0.00522 3.13750 3.11440 -0.02606 -2.64187 -0.52970 1.55575 0.52235 2.63452 -1.56321 0.00521 -3.13750 -3.11441 0.02606 -0.00517 3.13751 3.11445 -0.02606 1.55735 -2.64030 -0.52812 -1.56162 0.52392 2.63610 -0.00006 -0.00006 -0.00040 -0.00040 0.00006 0.00006 0.00014 0.00006 0.00006 0.00014 0.00006 0.00006 0.00005 0.00006 0.00021 0.00021 0.00007 0.00003 0.00007 0.00003 0.00007 0.00003 0.00007 0.00003 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00008 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00003 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 0.00004 -0.00002 0.00003 -0.00003 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 0.00000 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 -0.00072 -0.00072 -0.00046 -0.00046 0.00027 0.00002 0.00009 0.00027 0.00002 0.00009 0.00007 0.00007 0.00007 0.00007 0.00090 0.00090 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00006 0.00001 0.00006 0.00006 0.00001 0.00004 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00020 -0.00028 0.00048 -0.00020 -0.00028 0.00048 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00006 0.00042 -0.00003 -0.00039 0.00042 -0.00003 -0.00039 0.00023 -0.00014 -0.00009 0.00023 -0.00015 -0.00009 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 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0.00005 -0.00012 0.00026 -0.00001 -0.00025 0.00026 -0.00001 -0.00025 0.00001 0.00004 -0.00006 0.00001 0.00004 -0.00006 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00003 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00000 0.00007 -0.00007 0.00007 0.00007 0.00028 -0.00015 -0.00014 -0.00014 0.00028 0.00007 0.00007 -0.00014 -0.00014 -0.00015 -0.00069 -0.00065 -0.00095 -0.00091 0.00008 0.00056 0.00035 0.00083 0.00146 -0.00015 0.00121 -0.00040 0.00043 0.00047 0.00065 0.00069 -0.00028 -0.00051 -0.00051 -0.00074 -0.00299 0.00086 -0.00278 0.00107 -0.00011 -0.00002 -0.00015 -0.00006 0.00009 -0.00002 0.00013 0.00002 -0.00009 0.00000 -0.00013 -0.00004 0.00011 0.00000 0.00015 0.00004 0.00318 -0.00071 0.00273 -0.00116 -0.00146 0.00017 -0.00124 0.00039 0.00013 0.00004 0.00004 -0.00005 0.00009 0.00002 0.00000 -0.00007 -0.00010 -0.00003 0.00001 0.00008 -0.00013 -0.00005 -0.00003 0.00006 -0.00009 0.00000 -0.00024 -0.00015 0.00007 0.00001 0.00022 0.00016 0.00015 0.00005 0.00010 -0.00001 -0.00011 -0.00006 -0.00007 0.00000 -0.00022 -0.00015 0.00009 0.00001 0.00024 0.00016 0.00008 0.00013 0.00003 -0.00007 -0.00002 -0.00012 3.40384 3.40384 2.38750 2.38750 2.82387 2.58935 2.84513 2.82387 2.58935 2.84513 2.67597 2.67591 2.67595 2.67593 2.83974 2.83974 2.66586 2.07055 2.66587 2.07055 2.66591 2.07055 2.66591 2.07055 2.68039 2.68034 2.86945 2.68038 2.68034 2.86945 2.07236 2.07235 2.07235 2.07235 2.08642 2.08647 2.09266 2.09266 2.08643 2.08646 2.17042 2.04271 2.07006 2.17042 2.04271 2.07006 2.10204 2.10202 2.07903 2.10203 2.10203 2.07903 2.11420 2.00721 2.16178 2.11420 2.00721 2.16178 2.10589 2.12594 2.05135 2.10589 2.12594 2.05135 2.09852 2.09238 2.09227 2.09852 2.09240 2.09226 2.09851 2.09241 2.09225 2.09852 2.09240 2.09226 2.05965 2.11163 2.11170 2.05965 2.11164 2.11169 2.11531 2.08367 2.08421 2.11531 2.08366 2.08421 2.11532 2.08366 2.08421 2.11531 2.08367 2.08421 1.94726 1.94728 1.93485 1.88644 1.87232 1.87223 1.93485 1.94727 1.94727 1.87230 1.87225 1.88644 1.57568 -1.58097 -1.56605 1.56048 0.00026 -3.14105 -3.14120 0.00068 0.00176 3.14130 -3.13996 -0.00042 1.58020 -1.57645 -1.56121 1.56532 -0.00029 3.14112 3.14112 -0.00065 -0.00177 -3.14093 3.13999 0.00083 3.13397 -0.01225 0.00725 -3.13897 -3.13405 0.01221 -0.00733 3.13893 3.13404 -0.01221 0.00732 -3.13894 -3.13399 0.01224 -0.00726 3.13897 0.00185 3.14098 -3.14001 -0.00088 -0.00181 -3.14133 3.13995 0.00044 -0.00624 3.13634 3.13998 -0.00062 -0.00638 3.13626 3.13987 -0.00067 0.00640 -3.13625 -3.13985 0.00067 0.00626 -3.13633 -3.13996 0.00062 0.00507 -3.13752 -3.11470 0.02590 -0.00515 3.13751 3.11462 -0.02591 -2.64173 -0.52965 1.55585 0.52234 2.63441 -1.56327 0.00514 -3.13751 -3.11463 0.02591 -0.00508 3.13752 3.11469 -0.02590 1.55743 -2.64017 -0.52809 -1.56169 0.52390 2.63598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000054 0.003258 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.781651e-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 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 22 23 23 23 24 24 24 9 10 11 12 7 9 12 8 10 11 13 15 14 16 11 12 19 25 20 26 21 27 22 28 19 21 23 20 22 24 29 30 31 32 33 34 35 36 37 38 1.8016 1.8016 1.2637 1.2637 1.4942 1.3702 1.5054 1.4942 1.3702 1.5054 1.416 1.416 1.416 1.416 1.5023 1.5023 1.4107 1.0957 1.4107 1.0957 1.4107 1.0957 1.4107 1.0957 1.4184 1.4183 1.5184 1.4184 1.4183 1.5184 1.0966 1.0966 1.0966 1.0966 1.104 1.104 1.1073 1.1073 1.104 1.104 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A65 A66 7 7 9 8 8 10 5 5 13 6 6 14 1 1 5 2 2 6 3 3 6 4 4 5 7 7 19 8 8 20 7 7 21 8 8 22 19 19 21 20 20 22 13 13 17 14 14 18 15 15 17 16 16 18 17 17 17 33 33 34 18 18 18 36 36 37 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 12 12 10 11 11 13 15 15 14 16 16 5 11 11 6 12 12 6 9 9 5 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 23 23 22 24 24 17 29 29 18 30 30 17 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 124.3508 117.0612 118.588 124.3508 117.0612 118.588 120.4338 120.4342 119.1265 120.4339 120.434 119.1265 121.1194 115.0055 123.875 121.1194 115.0056 123.875 120.6578 121.8051 117.537 120.6579 121.8051 117.537 120.2323 119.8916 119.8755 120.2321 119.8921 119.8751 120.2319 119.8932 119.8744 120.232 119.8927 119.8747 118.0114 120.986 120.9904 118.0114 120.9867 120.9897 121.1977 119.3818 119.4205 121.1978 119.3817 119.4204 121.1982 119.3814 119.4204 121.198 119.3815 119.4204 111.5661 111.5671 110.8429 108.0938 107.2843 107.279 110.8429 111.5666 111.5666 107.2832 107.2801 108.0939 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 7 7 12 12 7 7 9 9 10 10 11 11 8 8 11 11 8 8 10 10 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 21 21 23 23 19 19 23 23 19 19 19 21 21 21 22 22 24 24 20 20 24 24 20 20 20 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 13 15 13 15 1 11 1 11 4 10 4 10 14 16 14 16 2 12 2 12 3 9 3 9 19 25 19 25 21 27 21 27 20 26 20 26 22 28 22 28 3 6 3 6 4 5 4 5 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 13 29 13 29 15 31 15 31 33 34 35 33 34 35 14 30 14 30 16 32 16 32 36 37 38 36 37 90.3195 -90.5457 -89.6732 89.4616 0.0101 -180.0009 -179.9973 -0.0083 0.0173 179.9918 -179.9758 -0.0013 90.5146 -90.3506 -89.488 89.6468 -0.0004 180.0021 180.0022 0.0048 0.0695 -180.0111 180.0671 -0.0136 179.5696 -0.7007 0.4236 -179.8467 -179.5734 0.7003 -0.4274 179.8463 179.5726 -0.6997 0.4266 -179.8457 -179.5704 0.7013 -0.4244 179.8473 -0.0761 180.0055 -180.0657 0.0159 -0.0204 -179.9946 179.9771 0.003 -0.3648 179.6967 179.9054 -0.033 -0.3709 179.6932 179.9013 -0.0345 0.3725 -179.6924 -179.9011 0.034 0.3665 -179.6958 -179.9052 0.0325 0.2954 -179.7662 -178.4457 1.4927 -0.2993 179.7656 178.4418 -1.4933 -151.3683 -30.3495 89.1381 29.9282 150.947 -89.5654 0.2984 -179.7657 -178.4426 1.4932 -0.2962 179.7661 178.4448 -1.4929 89.2294 -151.2781 -30.2593 -89.4741 30.0184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.11879999999974 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-607.3088 216.2347 -0.5235 91.5083 0.0246 -0.4487 0.0420 -2689.6000 -2123.7603 -427.6764 0.2304 -0.1961 48.4160 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 0 343.11879999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455211 0.000000 2.982635 5.179183 0.000000 5.179184 2.982636 5.456221 0.000000 2.770315 4.191218 3.672610 2.408981 0.000000 4.191217 2.770315 2.408981 3.672610 2.968527 0.000000 3.159545 5.345120 4.953557 2.839999 1.494238 4.459986 0.000000 5.345118 3.159545 2.839998 4.953557 4.459986 1.494238 5.952839 0.000000 1.801555 4.655605 2.419711 3.621541 1.370210 2.571766 2.533924 3.922086 0.000000 4.655605 1.801555 3.621541 2.419711 2.571767 1.370210 3.922087 2.533924 2.858456 0.000000 2.791148 4.163338 1.263735 4.192514 2.535548 1.505353 3.932134 2.558415 1.502281 2.473369 0.000000 4.163338 2.791149 4.192513 1.263735 1.505354 2.535548 2.558415 3.932134 2.473369 1.502282 2.928829 0.000000 3.769070 6.073454 5.739816 3.492005 2.526137 5.318160 1.416009 6.780162 3.419636 4.759151 4.784317 3.414364 0.000000 6.071493 3.772031 3.488932 5.741557 5.318024 2.526134 6.780056 1.416004 4.758010 3.421009 3.412812 4.785272 7.385865 0.000000 3.772420 6.071353 5.742154 3.489107 2.526114 5.318096 1.415976 6.780195 3.421211 4.757951 4.785419 3.412574 2.441706 7.779073 0.000000 6.073309 3.769459 3.492177 5.740414 5.318231 2.526116 6.780301 1.415981 4.759090 3.419838 3.414125 4.784464 7.779260 2.441706 7.386204 0.000000 5.194623 7.867856 7.630840 4.970697 4.352546 7.315311 2.858350 8.809106 5.254687 6.672782 6.726026 5.205955 2.464648 9.603790 2.464654 9.604081 0.000000 7.867854 5.194622 4.970696 7.630840 7.315311 4.352546 8.809106 2.858350 6.672781 5.254687 5.205954 6.726026 9.603866 2.464650 9.604005 2.464652 11.666393 0.000000 4.748116 7.302714 7.037467 4.516100 3.820785 6.696812 2.450822 8.170108 4.702428 6.083757 6.127521 4.667179 1.410652 8.795822 2.815566 9.127375 1.418359 11.003567 0.000000 7.301119 4.750422 4.513770 7.038865 6.696710 3.820785 8.170025 2.450819 6.082885 4.703410 4.666068 6.128255 8.795828 1.410656 9.127220 2.815563 11.003506 1.418354 10.205973 0.000000 4.750733 7.301027 7.039363 4.513926 3.820788 6.696787 2.450813 8.170161 4.703569 6.082862 6.128385 4.665917 2.815555 9.127180 1.410681 8.796198 1.418329 11.003715 2.431661 10.491785 0.000000 7.302619 4.748426 4.516255 7.037966 6.696889 3.820787 8.170244 2.450816 6.083732 4.702587 4.667026 6.127651 9.127335 2.815559 8.796191 1.410676 11.003777 1.418333 10.491915 2.431662 10.206370 0.000000 6.544500 9.276987 9.105090 6.327763 5.870656 8.831734 4.376567 10.325787 6.751344 8.158603 8.232086 6.676814 3.857513 11.109979 3.857558 11.110300 1.518426 13.183505 2.556345 12.512345 2.556375 12.512646 0.000000 9.276985 6.544499 6.327762 9.105090 8.831734 5.870656 10.325787 4.376567 8.158602 6.751344 6.676813 8.232086 11.110047 3.857520 11.110232 3.857550 13.183505 1.518426 12.512400 2.556350 12.512590 2.556370 14.700889 0.000000 3.907695 5.904700 5.553491 3.652189 2.739952 5.118584 2.179884 6.501260 3.459326 4.628117 4.640410 3.472399 1.095651 6.909715 3.436755 7.639277 3.452813 9.242754 2.174891 8.308951 3.911186 8.922425 4.730167 10.722876 0.000000 5.901114 3.912797 3.646956 5.556711 5.118344 2.739959 6.501074 2.179885 4.626036 3.461760 3.469688 4.642177 6.909644 1.095650 7.639024 3.436760 9.242624 3.452811 8.308886 2.174891 8.922213 3.911190 10.722762 4.730170 6.301783 0.000000 3.913479 5.900888 5.557835 3.647282 2.739956 5.118510 2.179873 6.501365 3.462142 4.625962 4.642476 3.469305 3.436772 7.639212 1.095652 6.910149 3.452806 9.243053 3.911199 8.922470 2.174905 8.309451 4.730209 10.723259 4.345689 7.655009 0.000000 5.904470 3.908377 3.652512 5.554616 5.118749 2.739948 6.501550 2.179872 4.628041 3.459709 3.472016 4.640708 7.639464 3.436768 6.910220 1.095652 9.243183 3.452808 8.922681 3.911195 8.309515 2.174906 10.723373 4.730205 7.655324 4.345689 6.302433 0.000000 5.478783 7.996844 7.756471 5.277112 4.694920 7.449561 3.439821 8.889146 5.513096 6.842747 6.888733 5.474242 2.170366 9.385121 3.912164 9.933803 2.177708 11.680711 1.096626 10.789465 3.428329 11.268065 2.760755 13.174361 2.494456 8.794804 5.007806 9.808898 0.000000 7.994246 5.482343 5.273555 7.758730 7.449396 4.694919 8.889009 3.439816 6.841364 5.514587 5.472553 6.889894 9.385069 2.170367 9.933605 3.912159 11.680606 2.177702 10.789414 1.096625 11.267895 3.428328 13.174265 2.760765 8.794803 2.494451 9.808650 5.007801 11.288455 0.000000 5.482815 7.994088 7.759527 5.273786 4.694913 7.449509 3.439801 8.889222 5.514820 6.841317 6.890091 5.472314 3.912148 9.933651 2.170383 9.385547 2.177676 11.680947 3.428329 11.268006 1.096621 10.789947 2.760814 13.174671 5.007789 9.808464 2.494456 8.795477 4.338949 12.093842 0.000000 7.996682 5.479254 5.277341 7.757270 7.449675 4.694915 8.889359 3.439806 6.842699 5.513329 5.474002 6.888929 9.933849 3.912153 9.385600 2.170382 11.681052 2.177681 11.268176 3.428329 10.789999 1.096622 13.174767 2.760805 9.808712 5.007793 8.795479 2.494461 12.094047 4.338949 11.289145 0.000000 6.799517 9.876251 9.451876 6.963374 6.367991 9.316298 4.897359 10.801532 7.156347 8.706940 8.641509 7.249253 4.615466 11.673232 4.114565 11.484667 2.181027 13.646810 3.430804 13.059885 2.723091 12.892331 1.104026 15.158488 5.563591 11.360616 4.813579 11.013273 3.756577 13.774071 2.518078 13.489467 0.000000 6.795577 9.879265 9.449427 6.966767 6.368080 9.316581 4.897429 10.801757 7.154854 8.708528 8.640316 7.251161 4.115666 11.484969 4.614600 11.673321 2.181057 13.646946 2.724741 12.892563 3.429552 13.059961 1.104049 15.158571 4.815251 11.013663 5.562265 11.360655 2.521190 13.489749 3.754503 13.774071 1.787432 0.000000 7.367693 9.358000 9.760091 6.375419 6.332682 9.237066 4.869037 10.725241 7.358475 8.423682 8.797643 6.921755 4.345580 11.505223 4.347778 11.506450 2.174476 13.577341 3.081425 12.905062 3.084504 12.906173 1.107344 15.094768 5.174354 11.113273 5.177614 11.115550 3.190193 13.562158 3.195510 13.564036 1.780884 1.780842 0.000000 9.357993 7.367698 6.375412 9.760095 9.237066 6.332681 10.725241 4.869036 8.423679 7.358477 6.921751 8.797644 11.505458 4.346036 11.506214 4.347322 13.577341 2.174476 12.905271 3.082081 12.905963 3.083848 15.094768 1.107344 11.113694 5.175025 11.115129 5.176943 13.562516 3.191327 13.563677 3.194377 15.517762 15.517093 15.557644 0.000000 9.877572 6.797780 6.964997 9.450815 9.316418 6.368017 10.801640 4.897381 8.707636 7.155677 7.250067 8.640974 11.673319 4.615291 11.484785 4.114805 13.646902 2.181037 13.059960 3.430540 12.892447 2.723451 15.158572 1.104031 11.360682 5.563318 11.013417 4.813940 13.774130 3.756133 13.489593 2.518752 15.578127 15.680760 15.517846 1.780875 0.000000 9.877944 6.797306 6.965148 9.450485 9.316462 6.368053 10.801649 4.897407 8.707832 7.155521 7.250349 8.640849 11.484849 4.115424 11.673235 4.614778 13.646854 2.181047 12.892446 2.724377 13.059887 3.429818 15.158487 1.104044 11.013517 4.814887 11.360591 5.562541 13.489621 2.520508 13.774013 3.754951 15.680597 15.578818 15.517010 1.780850 1.787433 0.000000 0.5075357 0.0961287 0.0858668 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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 12835 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1839.13230393618 -1839.28110413796 -0.148800201789 -1839.43508222228 -0.153978084318 -1838.55030263652 0.884779585760 -1839.58850759050 -1.038204953980 -1839.65669947419 -0.068191883693 -1839.65887687056 -0.002177396364 -1839.65904051856 -0.000163648005 -1839.65906736276 -0.000026844196 -1839.65907184665 -0.000004483888 -1839.65895842412 0.000113422523 -1839.65896765474 -0.000009230615 -1839.65896686315 0.000000791586 -1839.65896775355 -0.000000890396 -1839.65896776839 -0.000000014839 -1839.65896776844 -0.000000000048 -1839.65896776912 -0.000000000678 -1839.65896776914 -0.000000000026 -1839.65896776915 -0.000000000012 -1839.65896777 19 1.834037336579e+03 -8.658894921437e+03 2.819473165071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36888869e-06 3.02117072e-05 -8.44337375e-03 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 17 17 8 8 6 6 6 6 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 0.024986465 -0.046323886 -0.000080313 -0.024988180 0.046327488 -0.000090576 -0.046539992 -0.071683425 0.000332624 0.046538215 0.071678958 0.000238408 0.010716838 0.024535268 -0.000012757 -0.010719650 -0.024531474 0.000001558 -0.003881903 0.000601599 0.000057298 0.003877240 -0.000604806 0.000067748 -0.030725812 0.015000910 0.000056754 0.030732331 -0.015007695 0.000047834 0.043705303 0.077879153 -0.000319021 -0.043703396 -0.077873467 -0.000198314 -0.003962205 0.001008602 -0.005283620 0.003974671 -0.001016882 -0.005279627 -0.003945652 0.001006969 0.005291476 0.003940860 -0.000997864 0.005299911 0.005932854 -0.001881713 0.000003330 -0.005932941 0.001882367 -0.000009793 0.001813102 0.000112595 -0.003171758 -0.001817979 -0.000115626 -0.003171855 0.001840025 0.000107503 0.003170192 -0.001837433 -0.000105210 0.003172833 0.012646567 0.000650958 -0.000020011 -0.012647900 -0.000650575 -0.000024441 -0.002758582 -0.000161223 -0.003611215 0.002760129 0.000157333 -0.003611192 -0.002741423 -0.000164952 0.003612596 0.002738754 0.000169195 0.003612136 0.003319313 -0.000289920 -0.004024536 -0.003318022 0.000285410 -0.004024864 0.003334043 -0.000295197 0.004004336 -0.003334966 0.000299754 0.004003059 0.000668266 -0.001115123 0.004001082 0.000671036 -0.001133513 -0.003999622 0.002494804 0.003922458 -0.000024039 -0.002495171 -0.003922286 -0.000011023 -0.000674216 0.001124208 0.003998022 -0.000665389 0.001124111 -0.004002622 0.077879153 0.018926963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1839.68471430019 -1839.68479649113 -0.000082190941 -1839.68479638380 0.000000107332 -1839.68479898412 -0.000002600327 -1839.68479985657 -0.000000872443 -1839.68484830754 -0.000048450971 -1839.68485056764 -0.000002260106 -1839.68484760697 0.000002960676 -1839.68485381456 -0.000006207589 -1839.68485430060 -0.000000486041 -1839.68485434060 -0.000000039998 -1839.68485434103 -0.000000000432 -1839.68485434121 -0.000000000183 -1839.68485434121 0.000000000001 -1839.68485434 14 1.832451115097e+03 -8.578482827990e+03 2.780218370534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 0.74385 1.22398 0.97516 1.00936 1.09873 0.92016 1.79994 1.78570 1.80127 0.22708 0.22845 0.22751 0.89292 0.70844 0.90307 0.84982 0.61361 0.93484 0.74385 1.22398 0.97516 1.00936 1.09873 0.92016 1.79994 1.78570 1.80127 0.22708 0.22845 0.22751 0.89292 0.70844 0.90307 0.84982 0.61361 0.93484 1.13260 0.85902 0.98644 0.86549 1.28449 1.13930 0.91868 0.36039 0.24561 0.32779 1.13260 0.85902 0.98644 0.86549 1.28449 1.13930 0.91868 0.36039 0.24561 0.32779 1.17440 0.81365 0.75287 0.48764 0.92944 0.89284 0.75829 -0.08787 -0.22632 0.24139 1.17440 0.81365 0.75287 0.48764 0.92944 0.89284 0.75829 -0.08787 -0.22632 0.24139 1.17432 0.81391 0.74845 0.43792 0.87111 0.81286 0.92705 -0.16168 0.21514 -0.18764 1.17432 0.81391 0.74845 0.43792 0.87111 0.81286 0.92705 -0.16168 0.21514 -0.18764 1.17455 0.81360 0.74130 0.80372 0.89155 0.82575 0.80015 0.19625 0.00880 0.25960 1.17455 0.81360 0.74130 0.80372 0.89155 0.82575 0.80015 0.19625 0.00880 0.25960 1.17456 0.81367 0.78542 0.36398 0.89582 0.88269 0.70797 -0.01527 0.06930 0.17277 1.17456 0.81367 0.78542 0.36398 0.89582 0.88269 0.70797 -0.01527 0.06930 0.17277 1.17440 0.81399 0.75379 0.54452 0.92252 0.75953 0.92588 0.06682 0.23772 0.14430 1.17440 0.81399 0.75379 0.54455 0.92253 0.75950 0.92588 0.06687 0.23765 0.14425 1.17440 0.81399 0.75380 0.54453 0.92251 0.75951 0.92589 0.06690 0.23764 0.14421 1.17440 0.81399 0.75379 0.54451 0.92250 0.75953 0.92589 0.06685 0.23770 0.14425 1.17444 0.81405 0.75949 0.39579 0.90286 0.74578 0.91635 -0.12668 0.20376 -0.22188 1.17444 0.81405 0.75949 0.39579 0.90286 0.74578 0.91635 -0.12668 0.20376 -0.22188 1.17439 0.81405 0.75199 0.55148 0.91758 0.76502 0.92893 0.09503 0.24638 0.13419 1.17439 0.81405 0.75199 0.55147 0.91758 0.76501 0.92894 0.09512 0.24640 0.13426 1.17439 0.81405 0.75201 0.55142 0.91757 0.76499 0.92893 0.09554 0.24645 0.13440 1.17439 0.81405 0.75200 0.55142 0.91758 0.76501 0.92892 0.09544 0.24642 0.13433 1.17419 0.81433 0.72361 0.73084 0.86976 0.92676 0.93576 0.14534 0.23389 0.25139 1.17419 0.81433 0.72361 0.73084 0.86976 0.92676 0.93576 0.14534 0.23389 0.25139 0.51521 0.24741 0.51521 0.24742 0.51521 0.24742 0.51521 0.24741 0.51564 0.25166 0.51564 0.25165 0.51564 0.25164 0.51564 0.25164 0.50986 0.26373 0.50982 0.26372 0.50621 0.25372 0.50621 0.25372 0.50985 0.26373 0.50983 0.26373 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 38 Cl Cl O O C C C C 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 0.056114 0.056114 -0.119812 -0.119812 0.263675 0.263673 0.348557 0.348557 -0.515279 -0.515279 0.149103 0.149103 -0.343461 -0.343422 -0.343381 -0.343420 0.436035 0.436035 -0.379045 -0.379225 -0.379750 -0.379569 -0.805864 -0.805863 0.237387 0.237374 0.237372 0.237384 0.232703 0.232707 0.232716 0.232713 0.226410 0.226452 0.240067 0.240067 0.226418 0.226444 0.00000 2.13236373e-06 -1.84196168e-06 1.39851563e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0004 0.0004 -113.7392 -173.0487 -138.3674 -4.6346 -0.0053 0.0066 27.9793 -31.3303 3.3511 -4.6346 -0.0053 0.0066 -0.1631 -0.0835 0.5149 -0.0843 -0.0229 0.0737 -0.0663 -0.0221 0.2088 0.0282 -11552.2205 -2002.3573 -612.0125 247.6314 -0.5667 98.0919 -0.8945 -0.4083 -0.6468 -2798.4165 -2186.3004 -450.0974 0.1402 -0.3195 50.0983 0 -1839.6848543 7.868E-9 1.063E-4 20.8018994,-23.2933245,2.4914251,-3.4457241,-0.0039536,0.0049376 C01 [X(C20H14Cl2O2)] 0.0000021 -0.0000018 0.0001399 @ -0.000034581 0.000050484 -0.000002339 0.000034668 -0.000050486 -0.000006629 0.000184118 0.000353603 0.000068810 -0.000184236 -0.000353921 0.000016269 -0.000014294 -0.000112950 0.000013476 0.000014103 0.000113002 0.000053677 -0.000057232 0.000044126 -0.000011834 0.000057167 -0.000044140 -0.000007087 0.000237305 -0.000125258 0.000057504 -0.000237099 0.000125083 0.000023768 -0.000350332 -0.000475433 -0.000190354 0.000350397 0.000475829 -0.000026471 0.000014759 -0.000014253 -0.000008211 -0.000012254 0.000000832 -0.000007454 0.000013478 0.000001236 0.000013041 -0.000015973 0.000012219 0.000013732 0.000047436 -0.000009978 -0.000001345 -0.000047426 0.000010004 -0.000000939 0.000009571 0.000007364 -0.000024514 -0.000009218 -0.000006558 -0.000023927 0.000008717 0.000007533 0.000026093 -0.000009042 -0.000008326 0.000026686 -0.000057983 0.000018567 -0.000000162 0.000057956 -0.000018582 -0.000000294 -0.000026004 -0.000002097 -0.000019026 0.000025706 0.000000821 -0.000018911 -0.000025400 -0.000000701 0.000018252 0.000025675 0.000001991 0.000018350 0.000018551 -0.000000213 -0.000010337 -0.000018218 0.000000647 -0.000010418 0.000018080 -0.000000798 0.000010337 -0.000018398 0.000000350 0.000010239 0.000028019 -0.000013647 0.000030476 0.000027926 -0.000013784 -0.000030471 0.000040057 0.000021366 0.000000226 -0.000040064 -0.000021360 0.000000011 -0.000028175 0.000013735 0.000030357 -0.000027762 0.000013693 -0.000030581 343.11879999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000275178 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.11879999999974 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-757.inp" -scrdir="/scratch/" chk=000275178-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275178 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 35 35 16 16 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 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 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 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| 0.000469 0.000108 0.041793 0.009022 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.029087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2126.1284759322 284 656 284 92 92 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 38 38 38 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 0 343.11879999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455211 0.000000 2.982635 5.179183 0.000000 5.179183 2.982636 5.456221 0.000000 2.770314 4.191219 3.672610 2.408981 0.000000 4.191217 2.770314 2.408981 3.672610 2.968527 0.000000 3.159544 5.345119 4.953556 2.839999 1.494237 4.459985 0.000000 5.345118 3.159545 2.839998 4.953558 4.459986 1.494238 5.952839 0.000000 1.801555 4.655605 2.419711 3.621541 1.370210 2.571767 2.533923 3.922086 0.000000 4.655605 1.801555 3.621540 2.419712 2.571768 1.370209 3.922087 2.533923 2.858456 0.000000 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2.464650 9.604006 2.464652 11.666394 0.000000 4.748116 7.302714 7.037467 4.516100 3.820785 6.696812 2.450822 8.170108 4.702428 6.083757 6.127521 4.667179 1.410652 8.795822 2.815566 9.127376 1.418359 11.003568 0.000000 7.301119 4.750422 4.513770 7.038865 6.696711 3.820786 8.170025 2.450819 6.082886 4.703410 4.666069 6.128256 8.795829 1.410657 9.127221 2.815563 11.003507 1.418355 10.205973 0.000000 4.750733 7.301027 7.039364 4.513926 3.820788 6.696787 2.450814 8.170162 4.703569 6.082862 6.128385 4.665917 2.815556 9.127179 1.410680 8.796198 1.418330 11.003716 2.431662 10.491786 0.000000 7.302618 4.748425 4.516255 7.037966 6.696889 3.820787 8.170243 2.450815 6.083732 4.702586 4.667026 6.127651 9.127334 2.815558 8.796191 1.410676 11.003777 1.418334 10.491914 2.431662 10.206370 0.000000 6.544501 9.276987 9.105090 6.327763 5.870656 8.831735 4.376567 10.325788 6.751344 8.158604 8.232086 6.676814 3.857513 11.109979 3.857558 11.110301 1.518426 13.183506 2.556345 12.512346 2.556376 12.512646 0.000000 9.276985 6.544500 6.327762 9.105091 8.831735 5.870657 10.325787 4.376567 8.158603 6.751344 6.676814 8.232087 11.110048 3.857520 11.110233 3.857551 13.183506 1.518426 12.512401 2.556350 12.512591 2.556371 14.700889 0.000000 3.907695 5.904700 5.553491 3.652189 2.739952 5.118584 2.179885 6.501260 3.459326 4.628117 4.640409 3.472399 1.095651 6.909715 3.436756 7.639278 3.452814 9.242754 2.174891 8.308951 3.911187 8.922424 4.730167 10.722877 0.000000 5.901114 3.912798 3.646957 5.556711 5.118345 2.739959 6.501074 2.179885 4.626037 3.461759 3.469689 4.642178 6.909644 1.095650 7.639025 3.436760 9.242625 3.452811 8.308887 2.174891 8.922214 3.911190 10.722763 4.730170 6.301784 0.000000 3.913479 5.900888 5.557835 3.647282 2.739955 5.118510 2.179874 6.501365 3.462142 4.625962 4.642476 3.469305 3.436773 7.639211 1.095652 6.910149 3.452806 9.243054 3.911199 8.922470 2.174905 8.309450 4.730210 10.723259 4.345690 7.655010 0.000000 5.904470 3.908377 3.652512 5.554616 5.118750 2.739949 6.501550 2.179873 4.628042 3.459709 3.472016 4.640709 7.639465 3.436768 6.910221 1.095652 9.243184 3.452808 8.922681 3.911196 8.309516 2.174905 10.723374 4.730206 7.655325 4.345690 6.302433 0.000000 5.478783 7.996843 7.756471 5.277111 4.694920 7.449561 3.439821 8.889146 5.513095 6.842747 6.888732 5.474242 2.170366 9.385120 3.912164 9.933804 2.177708 11.680711 1.096626 10.789465 3.428330 11.268064 2.760756 13.174361 2.494456 8.794804 5.007806 9.808898 0.000000 7.994246 5.482343 5.273555 7.758731 7.449396 4.694919 8.889008 3.439815 6.841364 5.514586 5.472554 6.889894 9.385069 2.170368 9.933606 3.912159 11.680607 2.177702 10.789415 1.096624 11.267895 3.428328 13.174266 2.760764 8.794803 2.494451 9.808651 5.007801 11.288455 0.000000 5.482816 7.994088 7.759528 5.273786 4.694913 7.449510 3.439802 8.889222 5.514820 6.841318 6.890090 5.472314 3.912148 9.933650 2.170382 9.385548 2.177677 11.680948 3.428329 11.268006 1.096621 10.789947 2.760815 13.174671 5.007789 9.808465 2.494456 8.795478 4.338949 12.093842 0.000000 7.996681 5.479254 5.277341 7.757270 7.449675 4.694915 8.889359 3.439806 6.842699 5.513328 5.474002 6.888929 9.933849 3.912153 9.385600 2.170381 11.681053 2.177681 11.268176 3.428330 10.789999 1.096623 13.174767 2.760805 9.808712 5.007793 8.795479 2.494461 12.094046 4.338949 11.289145 0.000000 6.799517 9.876250 9.451876 6.963374 6.367991 9.316298 4.897360 10.801532 7.156347 8.706940 8.641508 7.249253 4.615466 11.673231 4.114565 11.484667 2.181027 13.646810 3.430804 13.059885 2.723090 12.892330 1.104027 15.158488 5.563591 11.360617 4.813579 11.013273 3.756578 13.774071 2.518077 13.489466 0.000000 6.795577 9.879265 9.449427 6.966767 6.368079 9.316581 4.897429 10.801757 7.154853 8.708528 8.640315 7.251160 4.115666 11.484968 4.614600 11.673321 2.181056 13.646946 2.724741 12.892563 3.429552 13.059960 1.104049 15.158571 4.815251 11.013663 5.562265 11.360655 2.521190 13.489749 3.754503 13.774071 1.787433 0.000000 7.367694 9.358001 9.760091 6.375419 6.332682 9.237067 4.869037 10.725242 7.358475 8.423683 8.797642 6.921755 4.345580 11.505223 4.347778 11.506451 2.174476 13.577342 3.081425 12.905063 3.084504 12.906172 1.107343 15.094769 5.174354 11.113274 5.177615 11.115551 3.190193 13.562159 3.195510 13.564036 1.780884 1.780842 0.000000 9.357992 7.367698 6.375411 9.760095 9.237066 6.332681 10.725240 4.869036 8.423678 7.358476 6.921751 8.797644 11.505457 4.346035 11.506214 4.347321 13.577341 2.174475 12.905271 3.082080 12.905962 3.083848 15.094768 1.107344 11.113693 5.175024 11.115129 5.176943 13.562515 3.191327 13.563677 3.194377 15.517761 15.517092 15.557644 0.000000 9.877572 6.797780 6.964997 9.450815 9.316418 6.368017 10.801639 4.897381 8.707636 7.155676 7.250067 8.640974 11.673319 4.615291 11.484785 4.114804 13.646902 2.181037 13.059960 3.430540 12.892447 2.723451 15.158572 1.104031 11.360682 5.563317 11.013417 4.813940 13.774130 3.756133 13.489593 2.518752 15.578127 15.680759 15.517846 1.780876 0.000000 9.877943 6.797307 6.965148 9.450485 9.316462 6.368053 10.801649 4.897406 8.707832 7.155520 7.250349 8.640849 11.484849 4.115425 11.673235 4.614778 13.646854 2.181046 12.892446 2.724377 13.059887 3.429819 15.158487 1.104043 11.013517 4.814886 11.360591 5.562541 13.489621 2.520508 13.774013 3.754951 15.680596 15.578818 15.517010 1.780850 1.787432 0.000000 C20H14Cl2O2 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 0 343.11879999999974 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,17,18,7,8,5,6,9,10,12,11,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:38ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s7;s8;;;s13s17;s14s18;s15s17;s16s18;s17;s18;s13;s14;s15;s16;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075358 0.0961287 0.0858668 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= 16290 NPrTT= 82354 LenC2= 12835 LenP2D= 39443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.23D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 262 262 262 262 262 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1839.17762134655 -1839.09757136970 0.080049976846 -1838.67680334231 0.420768027396 -1839.08186823586 -0.405064893550 -1839.64178924893 -0.559921013076 -1839.64267809731 -0.000888848379 -1839.68199240345 -0.039314306139 -1839.68439733060 -0.002404927146 -1839.68479349008 -0.000396159486 -1839.68487048140 -0.000076991314 -1839.68487369168 -0.000003210286 -1839.68487298789 0.000000703794 -1839.68483635679 0.000036631096 -1839.68484276138 -0.000006404584 -1839.68483448153 0.000008279845 -1839.68484300136 -0.000008519830 -1839.68484347565 -0.000000474284 -1839.68484348620 -0.000000010551 -1839.68484348678 -0.000000000579 -1839.68484348696 -0.000000000185 -1839.68484348699 -0.000000000033 -1839.68484349 21 1.832451138566e+03 -8.578482868169e+03 2.780218410185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 8.49D+02 2.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 4.72D+02 3.92D+00. 114 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.97D+00 2.38D-01. 114 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.06D-03 7.44D-03. 96 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.76D-06 1.77D-04. 23 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.00D-10 1.66D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 3.42D-14 3.23D-08. 2 vectors produced by pass 7 Test12= 1.77D-14 1.00D-09 XBig12= 1.21D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.676 19.673 209.941 -0.027 0.097 178.306 573.338 124.990 601.767 -0.096 0.247 371.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5184.700S 2018-04-26T07:10:20.000+02:00 -100.72728 -100.72728 -18.79309 -18.79309 -10.03043 -10.03041 -10.00472 -10.00470 -9.96914 -9.96912 -9.93259 -9.93258 -9.92460 -9.92460 -9.91724 -9.91724 -9.91723 -9.91722 -9.91127 -9.91127 -9.91126 -9.91125 -9.89785 -9.89785 -9.20596 -9.20595 -7.03197 -7.03197 -7.01865 -7.01865 -7.01673 -7.01672 -0.98870 -0.98656 -0.83886 -0.82366 -0.79025 -0.78975 -0.76556 -0.73856 -0.71362 -0.68917 -0.68341 -0.68339 -0.65239 -0.64290 -0.61851 -0.57889 -0.55858 -0.55831 -0.55330 -0.53527 -0.52430 -0.49882 -0.47321 -0.47208 -0.43711 -0.42879 -0.42737 -0.42444 -0.41750 -0.40806 -0.40766 -0.39525 -0.38523 -0.38398 -0.38150 -0.38150 -0.38075 -0.37821 -0.37745 -0.37078 -0.35176 -0.34719 -0.33237 -0.32089 -0.32060 -0.32023 -0.31627 -0.31620 -0.30720 -0.30670 -0.28504 -0.28501 -0.26725 -0.25089 -0.24499 -0.23944 -0.23365 -0.23361 -0.22381 -0.22216 -0.17542 -0.07500 -0.05702 -0.05038 -0.04722 -0.04567 -0.04360 -0.03068 -0.02883 0.05246 0.07593 0.07747 0.08351 0.08481 0.09497 0.09530 0.12398 0.12970 0.13437 0.13715 0.14206 0.14244 0.14784 0.15068 0.15188 0.15335 0.16391 0.16491 0.16583 0.16641 0.18146 0.18615 0.18807 0.19010 0.19261 0.19805 0.21050 0.21760 0.23229 0.23959 0.24382 0.24709 0.25760 0.26835 0.27425 0.28274 0.28441 0.28759 0.29506 0.29710 0.29763 0.30719 0.31289 0.31497 0.32659 0.32838 0.32911 0.33177 0.34776 0.35063 0.35096 0.35351 0.35789 0.36389 0.36993 0.37452 0.37817 0.38060 0.38360 0.38948 0.39925 0.40202 0.40693 0.41086 0.41442 0.42256 0.42395 0.42401 0.43526 0.43710 0.43850 0.44993 0.45485 0.46431 0.46991 0.47439 0.48500 0.49663 0.50758 0.51702 0.52696 0.53560 0.53625 0.53650 0.54822 0.57812 0.58392 0.60129 0.62038 0.62149 0.62709 0.63764 0.64494 0.65737 0.67135 0.67541 0.68732 0.69832 0.70431 0.71615 0.72586 0.74147 0.74949 0.75603 0.78397 0.80119 0.80748 0.81586 0.83306 0.84099 0.84833 0.87611 0.88326 0.88495 0.92853 0.94269 0.94747 0.95290 0.95988 0.96532 0.96892 0.97220 0.97771 1.01494 1.02351 1.03758 1.03876 1.05466 1.06291 1.07833 1.07870 1.08045 1.08057 1.11293 1.15813 1.16078 1.16246 1.16373 1.18413 1.22069 1.22752 1.26396 1.27359 1.30757 1.33018 1.35089 1.47743 1.48139 1.64943 1.72994 5.86997 5.87157 5.89016 5.89376 5.90731 5.91805 8.80118 8.86173 22.23904 22.38664 22.43138 22.50676 22.53931 22.55184 22.56109 22.56519 22.56683 22.58651 22.62128 22.64389 22.65286 22.66868 22.68783 22.68998 22.69741 22.74871 22.77870 22.78255 41.50768 41.54055 217.70899 217.77175 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 38 Cl Cl O O C C C C 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 0.056134 0.056134 -0.119822 -0.119821 0.263750 0.263749 0.348505 0.348506 -0.515336 -0.515337 0.149110 0.149110 -0.343454 -0.343417 -0.343375 -0.343412 0.436036 0.436036 -0.379040 -0.379219 -0.379742 -0.379563 -0.805872 -0.805872 0.237386 0.237373 0.237371 0.237384 0.232703 0.232705 0.232714 0.232711 0.226410 0.226453 0.240069 0.240069 0.226418 0.226445 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 20 21 22 23 24 Cl Cl O O C C C C C C C C C C C C C C C C C C C C 0.056134 0.056134 -0.119822 -0.119821 0.263750 0.263749 0.348505 0.348506 -0.515336 -0.515337 0.149110 0.149110 -0.106068 -0.106043 -0.106004 -0.106029 0.436036 0.436036 -0.146338 -0.146514 -0.147028 -0.146852 -0.112940 -0.112940 0.00000 3.44699418e-06 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