Gaussian 09 GINC-KIMIK2031 CBGUSER 000291750 EM64L-G09RevD.01 10-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 231.6128999999999 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,13,14,11,15,16,9,12,17,7,1,2/E:(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ClOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s1s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25237.inp" -scrdir="/scratch/" chk=000291750.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291750 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 16 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 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 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 7 34 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 10 27 28 11 29 30 31 32 12 33 13 14 15 35 16 36 17 37 17 38 1.7272 1.4479 0.9743 1.5349 1.5314 1.1072 1.1087 1.5344 1.1071 1.1075 1.539 1.1073 1.1086 1.5353 1.1069 1.1072 1.5047 1.1139 1.527 1.1076 1.1078 1.3367 1.0947 1.0959 1.096 1.0959 1.4717 1.0931 1.4059 1.4074 1.3969 1.09 1.3957 1.0896 1.396 1.0897 1.3972 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 7 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 2 2 2 5 5 9 6 6 6 10 10 27 7 7 11 8 8 8 30 30 31 9 9 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 9 26 9 26 26 10 27 28 27 28 28 11 29 29 30 31 32 31 32 32 12 33 33 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 15 16 16 110.7449 111.323 109.7742 109.6607 110.1805 109.7486 106.0143 111.3512 109.9972 109.8716 109.8672 109.828 105.7752 112.1756 110.1848 110.3452 109.236 109.5449 105.109 111.4517 110.0459 109.9863 109.7493 109.7242 105.7242 108.8687 103.1327 107.5688 112.9477 111.561 112.2318 111.6842 109.8995 109.8682 109.7023 109.6848 105.8339 123.3649 113.5905 123.0343 111.1756 111.6356 111.6636 107.3677 107.3927 107.3714 123.4596 121.7848 114.7539 121.0579 119.3252 119.6144 120.4399 119.8961 119.6633 120.4388 119.9297 119.6294 118.7304 120.6464 120.6232 118.7239 120.7053 120.5708 119.0035 118.945 122.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 34 34 34 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 5 5 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 9 9 33 33 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 26 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 2 9 26 2 9 26 2 9 26 10 27 28 10 27 28 10 27 28 11 29 11 29 11 29 30 31 32 30 31 32 30 31 32 12 33 12 33 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 1 16 1 16 1 15 1 15 60.9082 -178.9041 -60.1276 179.4629 -58.4941 57.5559 -58.2697 63.7733 179.8233 57.8188 179.8618 -64.0883 177.1105 55.1794 -60.4475 55.0781 -66.853 177.5202 -61.2965 176.7724 61.1455 179.9147 57.9199 -58.1635 57.7965 -64.1983 179.7183 -58.153 179.8521 63.7688 -168.5629 77.5179 -50.0055 -46.0921 -160.0113 72.4653 68.5421 -45.3771 -172.9005 179.9574 -58.0519 58.0105 -57.8765 64.1142 -179.8234 57.884 179.8747 -64.0628 156.537 -22.3231 -86.1142 95.0258 41.056 -137.8041 -179.9712 -60.1011 60.1081 57.9247 177.7948 -61.996 -57.9188 61.9513 -177.8396 179.6824 -0.8206 -1.5637 177.9333 -41.7654 138.8193 138.7054 -40.7099 -179.5732 0.1084 -0.1596 179.522 179.8052 -0.7139 0.3814 179.8622 -0.0851 179.9528 -179.7675 0.2703 -0.3499 179.6363 -179.8323 0.1539 -179.9698 0.116 -0.0077 -179.9218 -179.8133 0.101 0.2005 -179.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 11026 NPrTT= 54375 LenC2= 9188 LenP2D= 28766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00284 0.00299 0.00306 0.00311 0.00353 0.00409 0.00759 0.00959 0.01687 0.01740 0.01984 0.02051 0.02071 0.02105 0.02134 0.02135 0.02136 0.02147 0.02175 0.02910 0.03411 0.03413 0.03441 0.03457 0.03479 0.04761 0.04770 0.04784 0.04799 0.04818 0.05063 0.05486 0.05555 0.05663 0.08043 0.08390 0.08399 0.08405 0.08426 0.08465 0.12254 0.12255 0.12270 0.12279 0.12406 0.15521 0.15791 0.16000 0.16000 0.16000 0.16001 0.16005 0.16027 0.16035 0.16552 0.17711 0.18581 0.19756 0.21680 0.21904 0.21912 0.21969 0.22027 0.22085 0.22306 0.23016 0.24182 0.24969 0.25585 0.27455 0.28720 0.28953 0.29054 0.29227 0.29611 0.30528 0.32187 0.32383 0.32773 0.32842 0.32855 0.32856 0.32877 0.32892 0.32904 0.32915 0.32932 0.33050 0.34130 0.34148 0.34218 0.34318 0.34525 0.34818 0.34847 0.34860 0.34934 0.35967 0.40094 0.41413 0.41685 0.44920 0.45716 0.46201 0.47660 0.52026 0.58717 RFO step: Lambda=-1.91524016D-07. 1 2 3 0.00191377 0.00000208 0.00000000 0.00000166 0.00000025 0.00000025 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 A65 A66 A67 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 D94 D95 3.44821 2.80330 1.87457 2.92050 2.91776 2.09909 2.09389 2.91968 2.09862 2.09785 2.93415 2.10241 2.09429 2.92147 2.09825 2.09781 2.84934 2.10345 2.91747 2.09649 2.09625 2.57338 2.07684 2.08929 2.09086 2.09101 2.79031 2.08022 2.69293 2.68986 2.66177 2.06915 2.66667 2.07235 2.66529 2.06724 2.65906 2.06679 1.89190 1.97303 1.90436 1.91054 1.91039 1.90734 1.85442 1.97397 1.91080 1.90728 1.90689 1.90706 1.85400 1.98435 1.90145 1.92394 1.88969 1.89777 1.86247 1.97759 1.90885 1.90792 1.90563 1.90592 1.85384 1.92591 1.83958 1.91808 1.96606 1.89534 1.91843 1.97227 1.90551 1.90471 1.91174 1.91172 1.85414 2.16823 1.99042 2.12449 1.94640 1.93728 1.93748 1.88103 1.88106 1.87778 2.21981 2.05424 2.00913 2.15128 2.07514 2.05676 2.11693 2.09591 2.07034 2.12391 2.08256 2.07672 2.07642 2.10798 2.09878 2.06938 2.11021 2.10359 2.07848 2.08174 2.12297 0.85283 2.98001 -1.23686 3.13846 -1.01391 1.00997 -1.01470 1.11611 3.14000 1.00789 3.13871 -1.12059 3.11694 1.00790 -1.03027 0.99030 -1.11874 3.12628 -1.03389 3.14025 1.10208 -3.13732 1.01561 -1.00736 1.01287 -1.11739 -3.14036 -1.00871 -3.13897 1.12125 -3.03971 1.19286 -0.93634 -0.92409 -2.97470 1.17928 1.09312 -0.95749 -3.08669 3.14022 -1.01089 1.00877 -1.01091 1.12116 3.14083 1.00915 3.14121 -1.12231 2.25440 -0.89789 -1.92780 1.20310 0.18831 -2.96398 -3.14084 -1.04315 1.04449 1.01378 3.11146 -1.08408 -1.01332 1.08437 -3.11118 3.10803 -0.03365 -0.02208 3.11943 0.01796 -3.12508 -3.12355 0.01660 3.14116 0.00403 0.00101 -3.13613 3.14113 -0.00139 -0.00184 3.13883 0.00129 -3.13955 3.13849 -0.00235 0.00033 3.14105 -3.14033 0.00038 3.13842 -0.00289 -0.00393 3.13795 -3.13922 0.00208 0.00324 -3.13864 -0.00004 0.00015 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00005 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00003 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00075 0.00006 0.00012 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00027 0.00004 0.00001 -0.00002 0.00002 0.00001 0.00009 0.00001 0.00000 0.00001 0.00001 0.00005 0.00002 0.00002 0.00003 0.00003 0.00011 -0.00003 0.00006 -0.00004 -0.00005 -0.00002 -0.00013 0.00000 0.00005 0.00006 0.00012 0.00007 -0.00026 -0.00012 0.00003 0.00005 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00011 -0.00005 0.00011 0.00004 0.00008 -0.00004 -0.00004 0.00001 0.00003 0.00000 0.00004 0.00010 -0.00028 -0.00008 0.00019 0.00014 -0.00009 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00024 0.00006 -0.00030 -0.00004 -0.00001 -0.00002 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0.00007 0.00030 0.00029 0.00018 0.00040 0.00040 0.00009 0.00032 0.00031 0.00010 0.00017 0.00010 0.00020 0.00027 0.00020 0.00020 0.00026 0.00019 -0.00072 -0.00109 -0.00098 -0.00095 -0.00132 -0.00122 -0.00071 -0.00108 -0.00098 0.00025 0.00022 0.00027 0.00022 0.00020 0.00024 0.00024 0.00022 0.00026 0.00040 0.00104 0.00060 0.00125 0.00044 0.00108 0.00012 0.00015 0.00009 0.00013 0.00015 0.00010 0.00008 0.00010 0.00005 0.00080 0.00090 0.00011 0.00021 0.00075 0.00032 0.00065 0.00021 -0.00011 -0.00026 0.00032 0.00017 0.00006 0.00038 -0.00036 -0.00004 -0.00025 0.00012 -0.00011 0.00026 0.00032 0.00031 0.00000 -0.00001 0.00052 0.00021 0.00016 -0.00016 -0.00056 -0.00024 -0.00055 -0.00024 -0.00068 0.00052 0.00022 -0.00006 0.00012 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00045 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00017 0.00001 0.00008 0.00000 -0.00001 0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00009 -0.00004 -0.00012 0.00000 -0.00015 0.00001 0.00005 0.00006 0.00008 0.00007 -0.00016 -0.00035 0.00012 0.00012 -0.00007 0.00011 0.00010 0.00012 -0.00009 -0.00001 -0.00008 0.00003 0.00002 -0.00004 -0.00024 -0.00021 -0.00001 0.00029 0.00023 -0.00014 0.00001 0.00006 0.00000 0.00003 0.00006 0.00012 0.00002 -0.00025 0.00015 0.00004 -0.00009 -0.00005 0.00000 -0.00003 0.00000 0.00000 0.00008 0.00038 0.00021 -0.00059 -0.00005 -0.00007 -0.00006 0.00010 0.00008 0.00001 -0.00054 0.00022 0.00033 -0.00009 0.00025 -0.00016 0.00006 0.00001 -0.00007 0.00003 0.00012 -0.00016 0.00018 -0.00020 0.00002 0.00024 -0.00005 -0.00019 0.00031 0.00005 -0.00036 -0.00469 -0.00443 -0.00465 0.00070 0.00062 0.00059 0.00046 0.00038 0.00035 0.00071 0.00063 0.00060 -0.00018 0.00003 0.00001 -0.00004 0.00016 0.00015 -0.00018 0.00003 0.00001 0.00011 0.00020 0.00010 0.00021 0.00029 0.00019 0.00021 0.00030 0.00019 -0.00077 -0.00098 -0.00098 -0.00111 -0.00132 -0.00132 -0.00069 -0.00090 -0.00090 0.00034 0.00030 0.00038 0.00026 0.00022 0.00030 0.00034 0.00031 0.00039 -0.00011 0.00064 0.00014 0.00089 0.00022 0.00097 0.00012 0.00016 0.00009 0.00016 0.00020 0.00013 0.00006 0.00010 0.00003 0.00087 0.00070 0.00006 -0.00011 0.00164 0.00126 0.00180 0.00143 -0.00014 -0.00029 0.00023 0.00008 0.00008 0.00030 -0.00028 -0.00005 -0.00017 0.00005 -0.00002 0.00020 0.00026 0.00012 0.00003 -0.00011 0.00036 0.00015 0.00015 -0.00007 -0.00041 -0.00019 -0.00027 -0.00005 3.44753 2.80382 1.87479 2.92045 2.91787 2.09907 2.09389 2.91973 2.09863 2.09787 2.93370 2.10244 2.09427 2.92144 2.09825 2.09781 2.84917 2.10346 2.91755 2.09648 2.09624 2.57341 2.07690 2.08928 2.09087 2.09102 2.79026 2.08020 2.69302 2.68982 2.66166 2.06916 2.66652 2.07236 2.66534 2.06730 2.65915 2.06687 1.89173 1.97268 1.90448 1.91066 1.91032 1.90745 1.85452 1.97409 1.91070 1.90727 1.90681 1.90708 1.85402 1.98431 1.90121 1.92373 1.88968 1.89806 1.86270 1.97745 1.90886 1.90798 1.90563 1.90595 1.85390 1.92603 1.83960 1.91783 1.96621 1.89538 1.91833 1.97222 1.90551 1.90468 1.91174 1.91172 1.85421 2.16862 1.99063 2.12390 1.94635 1.93721 1.93742 1.88112 1.88114 1.87779 2.21927 2.05446 2.00946 2.15119 2.07539 2.05660 2.11698 2.09592 2.07027 2.12394 2.08268 2.07657 2.07661 2.10778 2.09880 2.06962 2.11016 2.10340 2.07879 2.08179 2.12261 0.84814 2.97558 -1.24151 3.13916 -1.01329 1.01056 -1.01424 1.11649 3.14034 1.00861 3.13934 -1.12000 3.11676 1.00793 -1.03026 0.99025 -1.11857 3.12643 -1.03408 3.14028 1.10210 -3.13720 1.01581 -1.00726 1.01307 -1.11710 -3.14017 -1.00850 -3.13867 1.12145 -3.04048 1.19189 -0.93732 -0.92520 -2.97602 1.17796 1.09243 -0.95838 -3.08760 3.14056 -1.01059 1.00915 -1.01065 1.12138 3.14113 1.00949 3.14152 -1.12192 2.25428 -0.89726 -1.92766 1.20398 0.18853 -2.96301 -3.14072 -1.04299 1.04458 1.01393 3.11166 -1.08396 -1.01326 1.08447 -3.11115 3.10890 -0.03295 -0.02202 3.11932 0.01960 -3.12382 -3.12174 0.01802 3.14103 0.00373 0.00124 -3.13605 3.14120 -0.00109 -0.00212 3.13878 0.00112 -3.13950 3.13847 -0.00215 0.00059 3.14117 -3.14030 0.00027 3.13878 -0.00274 -0.00378 3.13789 -3.13963 0.00189 0.00298 -3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000019 0.009969 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.725900e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 7 34 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 10 27 28 11 29 30 31 32 12 33 13 14 15 35 16 36 17 37 17 38 1.8247 1.4834 0.992 1.5455 1.544 1.1108 1.108 1.545 1.1105 1.1101 1.5527 1.1125 1.1083 1.546 1.1103 1.1101 1.5078 1.1131 1.5439 1.1094 1.1093 1.3618 1.099 1.1056 1.1064 1.1065 1.4766 1.1008 1.425 1.4234 1.4085 1.0949 1.4111 1.0966 1.4104 1.0939 1.4071 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 7 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 2 2 2 5 5 9 6 6 6 10 10 27 7 7 11 8 8 8 30 30 31 9 9 12 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 9 26 9 26 26 10 27 28 27 28 28 11 29 29 30 31 32 31 32 32 12 33 33 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 15 16 16 108.3977 113.0461 109.112 109.4656 109.4575 109.2827 106.2503 113.1002 109.4805 109.2789 109.2566 109.2664 106.2265 113.6948 108.945 110.2335 108.2711 108.7339 106.7118 113.3073 109.369 109.316 109.1846 109.2014 106.2173 110.3464 105.4001 109.8981 112.6472 108.5951 109.9178 113.0026 109.1778 109.1317 109.5349 109.5334 106.2342 124.2306 114.0424 121.7241 111.5204 110.9981 111.0094 107.7749 107.7766 107.5888 127.1859 117.6993 115.1148 123.2593 118.8969 117.8438 121.2909 120.087 118.6216 121.691 119.3216 118.9874 118.9704 120.7782 120.2514 118.5668 120.9062 120.5271 119.088 119.275 121.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D94 34 34 34 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 5 5 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 9 9 33 33 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 26 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 2 9 26 2 9 26 2 9 26 10 27 28 10 27 28 10 27 28 11 29 11 29 11 29 30 31 32 30 31 32 30 31 32 12 33 12 33 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 1 16 1 16 1 15 1 48.8635 170.7418 -70.8666 179.8206 -58.0928 57.8672 -58.1381 63.9486 179.9085 57.7481 179.8348 -64.2053 178.5873 57.7485 -59.0301 56.7399 -64.0989 179.1225 -59.2378 179.9234 63.1448 -179.7551 58.1899 -57.7173 58.033 -64.022 -179.9292 -57.7947 -179.8496 64.2432 -174.1628 68.346 -53.6485 -52.9467 -170.4379 67.5676 62.6312 -54.86 -176.8546 179.9216 -57.92 57.7984 -57.9206 64.2378 179.9561 57.8199 179.9783 -64.3034 129.1674 -51.4454 -110.4549 68.9323 10.7891 -169.8237 -179.9569 -59.7682 59.8447 58.085 178.2737 -62.1134 -58.0591 62.1296 -178.2575 178.0771 -1.928 -1.2649 178.73 1.0291 -179.054 -178.966 0.9509 179.9755 0.2306 0.0578 -179.687 179.9734 -0.0798 -0.1052 179.8416 0.0737 -179.8829 179.8222 -0.1344 0.019 179.9688 -179.9279 0.0218 179.8183 -0.1653 -0.2249 179.7915 -179.8642 0.1194 0.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.6128999999999 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7.398223 8.556840 7.529413 8.824938 6.728623 10.146859 5.267347 10.682480 4.307667 2.831877 2.428526 2.422866 1.410409 1.407116 0.000000 9.392858 4.149810 1.110793 2.178638 2.181842 2.805959 2.815397 4.249839 3.537466 5.271694 3.815983 5.047377 5.966557 5.691671 7.218591 6.994785 7.646953 0.000000 8.111552 4.218122 1.108037 2.181172 2.177530 2.807375 2.831038 4.250256 2.841145 5.271083 3.124316 4.043337 4.684170 4.857623 5.866493 6.010577 6.424115 1.774949 0.000000 11.190250 5.154523 2.183228 1.110541 2.809623 2.179946 4.254069 2.811449 5.161497 4.250539 5.863424 7.021369 7.603121 7.873829 8.848035 9.086638 9.504190 2.535484 3.097833 0.000000 10.139173 5.208946 2.180317 1.110137 2.804523 2.179772 4.263917 2.809577 4.711271 4.248512 5.438978 6.338506 6.644392 7.294536 7.784330 8.353463 8.551645 3.094840 2.537869 1.776151 0.000000 10.379809 2.668905 2.176494 2.798886 1.112549 4.241224 2.175258 5.271416 3.480309 6.675148 4.506364 5.861622 6.423889 6.916289 7.807832 8.224588 8.592753 2.533386 3.091965 2.572162 3.122040 0.000000 9.220176 2.751671 2.189926 2.827424 1.108251 4.266264 2.178160 5.299172 2.748251 6.700459 3.920345 5.005400 5.235122 6.232539 6.559807 7.390175 7.508438 3.103842 2.539952 3.155433 2.599805 1.781879 0.000000 10.599553 6.584478 2.810118 2.181257 4.250497 1.110344 5.288107 2.179697 5.805901 2.803077 5.941576 6.861419 7.667742 7.295352 8.722459 8.396994 9.034430 2.579578 3.132775 2.535861 3.096358 4.437355 4.801650 0.000000 9.480486 6.624951 2.805483 2.180398 4.245196 1.110113 5.293488 2.179743 5.406735 2.802458 5.519871 6.157620 6.715391 6.662585 7.638545 7.594334 8.023382 3.128398 2.577359 3.095939 2.536390 4.775693 4.454763 1.775867 0.000000 8.790575 2.136250 2.781199 4.224729 2.179919 5.243413 1.113097 6.655778 2.157773 7.779378 2.662060 4.137477 5.070382 4.973286 6.435587 6.362962 6.966519 2.543881 3.102292 4.423392 4.766594 2.543611 3.090216 5.123400 5.419690 0.000000 12.485500 7.705291 4.251490 2.809123 5.277916 2.178916 6.692588 1.109412 7.380476 2.181679 7.857831 8.803841 9.359235 9.456249 10.432404 10.522671 10.956318 4.442493 4.784406 2.581479 3.131059 5.153628 5.479765 2.533664 3.093874 6.782819 0.000000 11.550835 7.738801 4.247492 2.807396 5.272567 2.178224 6.695832 1.109287 7.070042 2.181566 7.543441 8.266770 8.596167 8.976885 9.544678 9.893942 10.138815 4.781094 4.440023 3.132029 2.577790 5.446367 5.177553 3.093393 2.533490 7.008248 1.774658 0.000000 6.945830 2.604538 3.716469 4.930521 2.923480 6.017613 2.198081 7.305764 1.099016 8.475834 2.153179 2.842484 2.838662 4.240877 4.206283 5.267378 5.230203 4.317899 3.334308 5.534913 4.806259 3.857686 2.687623 6.407637 5.787395 3.101823 7.725169 7.218393 0.000000 12.977260 9.843288 6.095461 4.780042 7.355015 3.539900 8.677712 2.204121 9.072273 1.105606 9.305563 9.972447 10.468832 10.408977 11.313853 11.259871 11.673037 6.261766 6.260794 4.938847 4.936123 7.453491 7.479806 3.819556 3.818819 8.751602 2.529479 2.529231 9.387193 0.000000 11.306691 9.164240 5.312095 4.283341 6.715624 2.843610 7.869905 2.198160 8.018581 1.106438 8.067440 8.566459 9.063257 8.893061 9.806322 9.649744 10.068156 5.491211 5.193881 4.814883 4.471735 7.061551 6.856567 3.165641 2.616536 7.940492 3.108271 2.547959 8.352730 1.787025 0.000000 12.265885 9.136119 5.315630 4.284767 6.720172 2.844411 7.867461 2.198360 8.295585 1.106514 8.364262 9.089253 9.794604 9.379910 10.677716 10.297520 10.896120 5.197533 5.493284 4.474430 4.814244 6.837221 7.089255 2.617957 3.165562 7.741348 2.548148 3.108311 8.797361 1.787106 1.785637 0.000000 6.647297 3.844804 3.699786 5.208227 3.765873 5.769319 2.735448 7.306245 2.111826 8.129297 1.100807 2.184443 3.495116 2.643492 4.654144 4.053650 4.854437 3.481780 3.252375 5.818113 5.684506 4.573430 4.387258 5.633109 5.491554 2.393640 7.751900 7.649005 3.107211 9.198043 7.978193 8.077823 0.000000 10.191208 0.991980 4.020789 5.023077 2.580917 6.434257 2.028177 7.562014 3.244477 8.941059 4.378471 5.702534 6.167044 6.835797 7.556247 8.119517 8.411152 4.223228 4.587405 4.895582 5.212118 2.323509 2.917934 6.564631 6.802033 2.463301 7.477057 7.685088 3.495429 9.754199 9.245784 9.072860 4.558010 0.000000 4.955449 4.689413 5.331849 6.453619 4.941713 7.230465 4.257775 8.493186 2.808340 9.450077 2.798532 2.189542 1.094950 3.439434 2.158821 3.925755 3.415088 5.914366 4.574201 7.266212 6.223716 5.965739 4.619754 7.670629 6.688881 4.948442 9.124476 8.315908 2.195612 10.370754 9.080096 9.830711 3.875567 5.633257 0.000000 4.963032 6.067458 5.619649 6.973542 5.972179 7.154711 5.047480 8.652581 4.056610 9.161947 2.695082 2.181190 3.436215 1.096642 3.918596 2.166527 3.414517 5.395176 4.874078 7.750727 7.398554 6.865131 6.450182 6.980204 6.583435 4.755279 9.289463 8.994829 4.738256 10.252779 8.765655 9.069861 2.369814 6.861886 4.352325 0.000000 2.921752 7.133479 7.483152 8.509017 7.335290 9.011206 6.670370 10.208149 5.174045 10.932307 4.731175 3.462821 2.181211 3.915864 1.093937 3.446768 2.177283 8.009590 6.557315 9.437124 8.240158 8.396167 7.005929 9.452955 8.255814 7.230179 10.992246 9.981523 4.685606 11.835324 10.353583 11.337215 5.629085 8.096333 2.492933 5.012466 0.000000 2.927910 8.115228 7.701164 8.919233 8.075145 8.960117 7.210302 10.349899 5.953989 10.692850 4.681723 3.467384 3.924621 2.184705 3.448965 1.093700 2.177056 7.645934 6.779775 9.824890 9.168012 9.067289 8.335503 8.912614 8.179584 7.111034 11.138835 10.561466 6.298756 11.740233 10.086864 10.693772 4.733672 9.003970 5.019388 2.504438 4.346214 0.000000 0.4719111 0.1276311 0.1058344 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= 204 204 204 204 204 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 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= 11026 NPrTT= 54375 LenC2= 9105 LenP2D= 28400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1118.05088427212 -1118.16586989662 -0.114985624495 -1118.43810454088 -0.272234644260 -1118.44031146076 -0.002206919879 -1118.45964833587 -0.019336875108 -1118.46043205585 -0.000783719986 -1118.46047984177 -0.000047785918 -1118.46048901271 -0.000009170939 -1118.46053442035 -0.000045407642 -1118.46053455393 -0.000000133579 -1118.46053459261 -0.000000038675 -1118.46053475368 -0.000000161073 -1118.46053476995 -0.000000016273 -1118.46053477027 -0.000000000316 -1118.46053477035 -0.000000000082 -1118.46053477034 0.000000000009 -1118.46053477 16 1.114437411365e+03 -5.001793296557e+03 1.579957578971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41863593e+00 -1.30691871e-01 4.17515184e-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 38 17 8 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 1 1 1 -0.039611030 0.021752722 -0.008639496 -0.015411534 -0.016775075 -0.011594127 0.001353449 0.000212456 -0.004803735 -0.003276992 0.001998629 0.004328341 -0.001351498 0.003536837 0.002376812 0.003524528 -0.000784954 -0.004599917 0.001126158 -0.004880236 -0.003395029 0.000372250 0.000790520 0.000241976 0.014125120 -0.011026717 -0.001684196 0.004932530 0.003916136 -0.001358337 -0.012564675 0.015181192 0.007194074 0.010077682 -0.003702035 0.003511000 0.000923861 -0.002277385 -0.006255701 0.001369520 0.002206164 0.004549670 0.001011249 -0.001015709 -0.007605680 -0.002511987 0.000460280 0.007127787 0.018237422 -0.010179199 0.004444078 0.001357521 -0.001151783 0.001682129 0.000765977 -0.000258961 -0.001164756 0.001353446 -0.001189131 0.001227188 -0.001159327 0.000979193 -0.000926648 0.002567636 -0.001536409 0.003225506 -0.002234555 0.000361471 0.001083188 0.001253497 -0.001254127 0.001476325 -0.001163643 0.001009173 -0.001282271 0.001424930 0.008818852 0.000404563 0.000130081 -0.001345593 0.000715784 -0.001291267 -0.000038851 -0.000652328 -0.001715911 0.000771454 -0.001317759 0.005649693 0.003548631 -0.002094836 -0.005423677 0.003973859 -0.000497454 0.001086175 -0.002266393 0.006431054 0.003104155 -0.003789459 0.004971787 0.011653749 -0.007117592 0.001974104 0.002812858 -0.000222948 -0.002061861 0.001450853 -0.001058251 0.003764721 -0.001429318 0.001333518 -0.002502513 -0.002518924 0.001019721 0.001706556 0.039611030 0.006669443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.47560027774 -1118.47564123084 -0.000040953099 -1118.47564038356 0.000000847283 -1118.47564164885 -0.000001265297 -1118.47564165651 -0.000000007651 -1118.47564167241 -0.000000015906 -1118.47564167273 -0.000000000319 -1118.47564167274 -0.000000000007 -1118.47564167276 -0.000000000025 -1118.47564167 9 1.113639052710e+03 -4.958530983356e+03 1.558714937774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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-0.30514 0.32775 0.54665 -1.50811 0.45967 0.68811 0.79828 -0.65321 0.28391 0.58730 -0.29171 -1.10697 0.91405 -0.27691 0.02026 0.10045 0.56817 0.12355 -0.07822 -0.49578 -1.28258 -1.43858 -1.59554 -0.77008 -0.13274 -0.98265 -0.41783 1.61316 1.35438 -1.42832 2.12374 -0.95355 -0.01070 -0.05315 0.00064 0.08549 -0.04230 -0.25679 -0.06799 0.05515 0.05735 -0.04159 0.14150 -0.02539 0.01182 -0.00085 0.00519 0.00002 0.00064 -0.00609 0.01673 0.02846 0.08211 0.00458 -0.05263 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 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74383 1.22402 0.97456 1.01042 1.08741 0.92858 1.78894 1.79587 1.80276 0.22858 0.22822 0.22731 0.74536 0.83159 0.92345 0.70980 0.84891 0.96069 1.13239 0.85941 0.94719 0.92767 1.12399 1.01688 1.28475 0.36486 0.29304 0.49723 1.17429 0.81422 0.72304 0.62135 0.88937 0.87276 0.89455 0.12693 0.10098 0.15841 1.17431 0.81422 0.72355 0.62013 0.87591 0.87827 0.89756 0.11037 0.09483 0.17229 1.17432 0.81416 0.72585 0.63274 0.86540 0.87966 0.90712 0.10178 0.14747 0.19105 1.17432 0.81424 0.72489 0.61281 0.88084 0.87445 0.89475 0.11194 0.09794 0.16844 1.17446 0.81399 0.74110 0.60277 0.90007 0.73622 0.90382 0.10143 0.04543 0.13641 1.17431 0.81428 0.72462 0.60676 0.87802 0.87307 0.89793 0.13071 0.08849 0.16723 1.17442 0.81399 0.75639 0.48673 0.85132 0.80361 0.93239 0.07465 0.14992 0.10093 1.17426 0.81436 0.72492 0.68455 0.91519 0.87931 0.90460 0.22668 0.16164 0.20965 1.17440 0.81399 0.75554 0.52800 0.85533 0.82078 0.93368 0.13706 0.17122 0.16513 1.17438 0.81397 0.75959 0.40823 0.86407 0.82020 0.91294 -0.01341 0.08858 -0.34994 1.17437 0.81402 0.75190 0.56232 0.86466 0.81880 0.92866 0.14368 0.19957 0.12919 1.17440 0.81404 0.75365 0.55291 0.86312 0.81310 0.93178 0.14832 0.18461 0.16232 1.17438 0.81406 0.75292 0.52475 0.86746 0.81725 0.93189 0.08416 0.13411 0.11636 1.17438 0.81407 0.75206 0.53186 0.87273 0.83045 0.91538 0.10573 0.18609 0.04260 1.17451 0.81398 0.75160 0.64191 0.77405 0.80657 0.94858 0.05784 0.14818 -0.00762 0.51307 0.30114 0.51258 0.26839 0.51344 0.30002 0.51336 0.29398 0.51248 0.30022 0.51180 0.26958 0.51351 0.29893 0.51323 0.29545 0.51641 0.29254 0.51412 0.29160 0.51409 0.29000 0.51465 0.24141 0.51131 0.27260 0.51083 0.27824 0.51092 0.27955 0.51548 0.26106 0.49038 0.17814 0.51633 0.25083 0.51516 0.25032 0.51167 0.23455 0.51184 0.23346 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 O 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 H H H -0.060304 -0.447423 -0.375909 -0.361440 -0.439558 -0.354614 -0.155710 -0.355437 -0.144363 -0.695157 -0.355125 0.521389 -0.387170 -0.398240 -0.217334 -0.225344 -0.109603 0.185791 0.219033 0.186538 0.192660 0.187300 0.218624 0.187552 0.191318 0.191057 0.194283 0.195905 0.243945 0.216098 0.210933 0.209522 0.223456 0.331481 0.232843 0.234518 0.253775 0.254710 0.00000 1.47953411e+00 -1.14684450e-01 3.73442121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7606 -0.2915 0.9492 3.8895 -118.9095 -119.0141 -103.1696 -4.2427 -1.1811 -1.2358 -5.2118 -5.3164 10.5281 -4.2427 -1.1811 -1.2358 157.2067 -57.1322 13.3952 68.3491 -61.1218 10.6807 -4.2724 -15.4992 14.3989 -10.3867 -10643.6859 -2590.3915 -472.8284 258.8179 -197.4892 29.7292 -121.0217 -149.3331 -86.6106 -2130.6505 -1691.9147 -525.8718 -0.0313 -83.0864 38.3344 0 -1118.4756417 4.915E-9 3.373E-5 -3.8748219,-3.9525956,7.8274175,-3.1543401,-0.8781561,-0.9188209 C01[X(C15H21Cl1O1)] 1.4795341 -0.1146845 0.3734421 @ 0.000022121 -0.000027917 0.000020052 -0.000089134 -0.000123441 -0.000022441 -0.000003213 0.000043952 0.000028390 -0.000007010 -0.000017584 -0.000020775 -0.000051874 -0.000073959 -0.000020287 -0.000002094 0.000020817 0.000017933 0.000023667 0.000182627 -0.000017512 -0.000000350 -0.000030098 -0.000018346 0.000117693 -0.000018619 0.000037158 0.000016547 0.000040598 0.000022783 -0.000036698 0.000034743 0.000015074 0.000062400 -0.000027612 0.000012672 -0.000053909 0.000005111 -0.000015332 -0.000038593 -0.000004215 -0.000036366 0.000042482 -0.000007840 0.000033885 0.000044563 -0.000034885 0.000003125 -0.000053464 0.000033324 -0.000024287 -0.000002411 -0.000011976 -0.000012395 -0.000001030 0.000003423 -0.000001736 -0.000003253 0.000000241 0.000003989 -0.000001607 0.000004328 -0.000003991 0.000005133 0.000006147 0.000020282 0.000014267 0.000027509 0.000007363 0.000003181 0.000001267 0.000000321 0.000001022 0.000000057 0.000003848 -0.000015313 -0.000016434 -0.000002470 -0.000003269 0.000005114 0.000006787 -0.000006217 0.000006588 0.000009158 -0.000045172 0.000010365 -0.000010299 -0.000007439 -0.000005493 0.000005937 -0.000006849 -0.000006406 0.000008199 -0.000005913 -0.000005381 0.000004563 0.000008043 -0.000010196 -0.000007554 0.000076039 -0.000011144 -0.000040840 0.000003626 0.000006932 -0.000008506 -0.000007741 0.000002196 0.000006759 0.000005739 -0.000006772 -0.000010754 -0.000003972 0.000004636 0.000005611 231.6128999999999 AuxInfo=1/0/N:10,8,6,4,3,5,13,14,11,15,16,9,12,17,7,1,2/E:(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ClOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s1s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000291750 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,13,14,11,15,16,9,12,17,7,1,2/E:(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ClOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s1s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25836.inp" -scrdir="/scratch/" chk=000291750-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 000291750 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 16 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 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 3 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 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| 0.000294 0.000077 0.079224 0.027442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.7013722885 220 504 220 68 68 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 0 231.6128999999999 AuxInfo=1/0/N:10,8,6,4,3,5,13,14,11,15,16,9,12,17,7,1,2/E:(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ClOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s1s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.222778 0.000000 9.125942 3.882863 0.000000 10.201989 5.066255 1.545464 0.000000 9.303605 2.492618 1.544010 2.576953 0.000000 10.364056 6.417786 2.578608 1.545029 3.958852 0.000000 8.540969 1.483444 2.592610 3.971908 1.552686 5.171115 0.000000 11.609434 7.647529 3.963311 2.582110 5.159051 1.545976 6.517943 0.000000 7.066811 2.379506 3.172786 4.585135 2.547009 5.589883 1.507805 6.990830 0.000000 12.024463 8.976818 5.155198 3.960642 6.500109 2.576607 7.747712 1.543856 8.102910 0.000000 6.132312 3.530448 3.706660 5.174906 3.563053 5.870967 2.537313 7.359544 1.361773 8.270272 0.000000 4.656582 4.786148 4.855202 6.200388 4.846091 6.720761 3.936241 8.165413 2.542692 8.940191 1.476568 0.000000 4.107311 5.208182 5.539705 6.739403 5.371710 7.340094 4.590517 8.673707 3.083073 9.498336 2.553223 1.425038 0.000000 4.106143 5.959033 5.704175 7.030526 5.936634 7.304786 5.026293 8.767657 3.789268 9.344367 2.497530 1.423414 2.439597 0.000000 2.796633 6.588657 6.801877 7.923969 6.740448 8.380752 5.995976 9.662600 4.489301 10.359785 3.839946 2.469775 1.408549 2.821972 0.000000 2.796545 7.205686 6.941070 8.178035 7.206082 8.352262 6.342668 9.750042 5.009190 10.219628 3.808113 2.475449 2.830943 1.411139 2.459924 0.000000 1.824714 7.452946 7.398223 8.556840 7.529413 8.824938 6.728624 10.146859 5.267347 10.682480 4.307666 2.831878 2.428526 2.422866 1.410409 1.407116 0.000000 9.392858 4.149809 1.110793 2.178638 2.181842 2.805959 2.815396 4.249839 3.537466 5.271694 3.815984 5.047377 5.966557 5.691671 7.218591 6.994786 7.646953 0.000000 8.111551 4.218121 1.108036 2.181172 2.177530 2.807375 2.831038 4.250256 2.841145 5.271084 3.124316 4.043337 4.684169 4.857622 5.866493 6.010577 6.424115 1.774949 0.000000 11.190250 5.154523 2.183229 1.110541 2.809623 2.179946 4.254069 2.811449 5.161497 4.250539 5.863424 7.021369 7.603121 7.873829 8.848035 9.086638 9.504191 2.535485 3.097833 0.000000 10.139172 5.208947 2.180318 1.110137 2.804523 2.179772 4.263917 2.809576 4.711272 4.248511 5.438978 6.338506 6.644392 7.294536 7.784330 8.353463 8.551646 3.094841 2.537869 1.776151 0.000000 10.379809 2.668905 2.176495 2.798886 1.112550 4.241225 2.175258 5.271416 3.480310 6.675149 4.506365 5.861623 6.423889 6.916289 7.807833 8.224589 8.592754 2.533387 3.091965 2.572162 3.122040 0.000000 9.220175 2.751670 2.189927 2.827425 1.108250 4.266265 2.178160 5.299172 2.748251 6.700460 3.920345 5.005400 5.235122 6.232538 6.559807 7.390175 7.508438 3.103843 2.539952 3.155434 2.599806 1.781879 0.000000 10.599553 6.584478 2.810118 2.181257 4.250497 1.110344 5.288106 2.179697 5.805901 2.803077 5.941576 6.861419 7.667742 7.295352 8.722459 8.396994 9.034430 2.579578 3.132775 2.535861 3.096358 4.437355 4.801650 0.000000 9.480485 6.624951 2.805483 2.180398 4.245196 1.110114 5.293488 2.179743 5.406735 2.802458 5.519872 6.157620 6.715390 6.662585 7.638544 7.594334 8.023382 3.128398 2.577359 3.095939 2.536390 4.775694 4.454763 1.775868 0.000000 8.790574 2.136250 2.781199 4.224729 2.179920 5.243413 1.113097 6.655778 2.157773 7.779378 2.662060 4.137476 5.070382 4.973286 6.435587 6.362962 6.966520 2.543881 3.102292 4.423393 4.766594 2.543612 3.090216 5.123400 5.419690 0.000000 12.485499 7.705291 4.251489 2.809123 5.277915 2.178916 6.692587 1.109412 7.380476 2.181680 7.857831 8.803841 9.359234 9.456248 10.432404 10.522671 10.956318 4.442493 4.784406 2.581478 3.131058 5.153628 5.479765 2.533664 3.093875 6.782819 0.000000 11.550834 7.738800 4.247491 2.807396 5.272566 2.178224 6.695832 1.109287 7.070041 2.181566 7.543441 8.266769 8.596166 8.976884 9.544677 9.893942 10.138815 4.781093 4.440023 3.132028 2.577789 5.446366 5.177553 3.093392 2.533489 7.008248 1.774658 0.000000 6.945828 2.604538 3.716470 4.930521 2.923481 6.017613 2.198082 7.305764 1.099016 8.475834 2.153179 2.842484 2.838661 4.240876 4.206282 5.267377 5.230202 4.317899 3.334308 5.534913 4.806260 3.857687 2.687624 6.407637 5.787395 3.101823 7.725169 7.218392 0.000000 12.977260 9.843288 6.095462 4.780043 7.355015 3.539901 8.677712 2.204122 9.072273 1.105607 9.305563 9.972447 10.468832 10.408977 11.313853 11.259871 11.673038 6.261767 6.260795 4.938847 4.936123 7.453491 7.479807 3.819556 3.818820 8.751602 2.529480 2.529231 9.387193 0.000000 11.306690 9.164240 5.312095 4.283341 6.715624 2.843610 7.869904 2.198160 8.018581 1.106438 8.067441 8.566459 9.063257 8.893061 9.806322 9.649744 10.068156 5.491212 5.193881 4.814883 4.471735 7.061551 6.856568 3.165642 2.616536 7.940492 3.108271 2.547959 8.352730 1.787025 0.000000 12.265885 9.136119 5.315630 4.284767 6.720171 2.844411 7.867460 2.198360 8.295585 1.106515 8.364262 9.089253 9.794604 9.379910 10.677716 10.297520 10.896121 5.197533 5.493284 4.474429 4.814243 6.837221 7.089255 2.617957 3.165562 7.741348 2.548148 3.108311 8.797361 1.787106 1.785638 0.000000 6.647296 3.844803 3.699786 5.208227 3.765873 5.769319 2.735448 7.306245 2.111826 8.129297 1.100807 2.184442 3.495117 2.643492 4.654144 4.053651 4.854437 3.481780 3.252375 5.818113 5.684506 4.573430 4.387258 5.633109 5.491554 2.393640 7.751900 7.649004 3.107211 9.198044 7.978194 8.077823 0.000000 10.191208 0.991980 4.020789 5.023077 2.580918 6.434258 2.028178 7.562014 3.244477 8.941060 4.378472 5.702535 6.167044 6.835797 7.556247 8.119517 8.411152 4.223229 4.587406 4.895583 5.212118 2.323509 2.917934 6.564631 6.802034 2.463302 7.477057 7.685088 3.495430 9.754199 9.245785 9.072860 4.558010 0.000000 4.955448 4.689413 5.331849 6.453619 4.941714 7.230465 4.257776 8.493187 2.808341 9.450077 2.798532 2.189542 1.094949 3.439434 2.158820 3.925755 3.415087 5.914367 4.574202 7.266213 6.223717 5.965739 4.619754 7.670629 6.688881 4.948443 9.124476 8.315908 2.195612 10.370755 9.080097 9.830711 3.875567 5.633258 0.000000 4.963032 6.067457 5.619649 6.973541 5.972178 7.154711 5.047480 8.652580 4.056610 9.161947 2.695082 2.181189 3.436215 1.096642 3.918597 2.166527 3.414517 5.395176 4.874078 7.750727 7.398554 6.865131 6.450182 6.980204 6.583435 4.755278 9.289462 8.994828 4.738255 10.252779 8.765654 9.069860 2.369814 6.861886 4.352325 0.000000 2.921751 7.133478 7.483152 8.509016 7.335290 9.011206 6.670370 10.208149 5.174045 10.932306 4.731174 3.462822 2.181210 3.915863 1.093937 3.446768 2.177282 8.009590 6.557315 9.437124 8.240159 8.396167 7.005929 9.452955 8.255813 7.230178 10.992246 9.981523 4.685605 11.835325 10.353583 11.337215 5.629085 8.096333 2.492932 5.012466 0.000000 2.927910 8.115228 7.701164 8.919232 8.075144 8.960116 7.210302 10.349899 5.953989 10.692850 4.681723 3.467384 3.924621 2.184706 3.448965 1.093700 2.177056 7.645934 6.779775 9.824890 9.168012 9.067289 8.335503 8.912614 8.179583 7.111034 11.138834 10.561465 6.298755 11.740233 10.086864 10.693771 4.733672 9.003970 5.019387 2.504437 4.346215 0.000000 C15H21ClO 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 0 231.6128999999999 AuxInfo=1/0/N:10,8,6,4,3,5,13,14,11,15,16,9,12,17,7,1,2/E:(7,8)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38ClOCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s7;s8;s9;s11;s12;s12;s13;s14;s1s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;s11;s2;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4719112 0.1276311 0.1058344 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= 11026 NPrTT= 54375 LenC2= 9105 LenP2D= 28400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.54D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1118.09263300999 -1118.19284504442 -0.100212034429 -1118.44815524603 -0.255310201610 -1118.45155587634 -0.003400630312 -1118.47452913986 -0.022973263518 -1118.47555403108 -0.001024891221 -1118.47560990801 -0.000055876923 -1118.47561732266 -0.000007414657 -1118.47568614647 -0.000068823805 -1118.47568523272 0.000000913745 -1118.47568661109 -0.000001378364 -1118.47568663938 -0.000000028290 -1118.47568664806 -0.000000008683 -1118.47568664881 -0.000000000748 -1118.47568664890 -0.000000000090 -1118.47568664887 0.000000000027 -1118.47568665 16 1.113638761838e+03 -4.958530563225e+03 1.558714742450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908217. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.34D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.92D+01 1.52D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.45D-01 1.19D-01. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.05D-04 3.75D-03. 58 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.52D-08 2.80D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.42D-12 3.15D-07. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.34D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.295 -55.052 166.405 -3.655 -10.378 147.673 385.579 -133.492 270.249 -4.827 -33.707 292.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2257.300S 2018-04-10T19:53:16.000+02:00 -100.70258 -18.75782 -9.96886 -9.95723 -9.92831 -9.92334 -9.92294 -9.91978 -9.91950 -9.91366 -9.90840 -9.90177 -9.89483 -9.89168 -9.88969 -9.88838 -9.88041 -9.18160 -7.00729 -6.99370 -6.99330 -0.92422 -0.81127 -0.76899 -0.73888 -0.72278 -0.70115 -0.69260 -0.67313 -0.64491 -0.60375 -0.57223 -0.56465 -0.53951 -0.52316 -0.51452 -0.50513 -0.47316 -0.44661 -0.43400 -0.42563 -0.41849 -0.40510 -0.40071 -0.39023 -0.38236 -0.37914 -0.36383 -0.35567 -0.35450 -0.35060 -0.33633 -0.33364 -0.32086 -0.31343 -0.30588 -0.30413 -0.30038 -0.29081 -0.28476 -0.28270 -0.27567 -0.26841 -0.26513 -0.25555 -0.24135 -0.21949 -0.20080 -0.07507 -0.05123 -0.01414 0.00298 0.04704 0.08227 0.08289 0.08833 0.09375 0.09748 0.09972 0.10992 0.11588 0.12223 0.13014 0.13999 0.14364 0.14538 0.14886 0.15431 0.15840 0.16570 0.17025 0.17652 0.18009 0.18636 0.19009 0.19429 0.19918 0.20287 0.21703 0.21787 0.22998 0.23362 0.23819 0.24683 0.25116 0.26034 0.26453 0.27774 0.27901 0.29394 0.29781 0.30043 0.30328 0.30805 0.31509 0.31935 0.32698 0.33088 0.34219 0.34726 0.35509 0.35979 0.36352 0.36453 0.37336 0.38145 0.38464 0.38678 0.39376 0.41128 0.41362 0.41728 0.42825 0.43393 0.43473 0.44837 0.46387 0.48175 0.48611 0.49403 0.49581 0.50849 0.52499 0.52952 0.54046 0.55977 0.56911 0.57555 0.58960 0.62288 0.62693 0.63697 0.67627 0.68803 0.69082 0.69718 0.74341 0.74944 0.78606 0.79727 0.80721 0.83224 0.84830 0.87226 0.89594 0.90827 0.93060 0.94710 0.95408 0.95883 0.97620 0.97955 0.99143 1.00288 1.01474 1.02178 1.03491 1.06367 1.07909 1.08383 1.08518 1.09649 1.10589 1.15673 1.15877 1.16194 1.17054 1.18683 1.19563 1.24409 1.25730 1.29677 1.31128 1.34580 1.37290 1.44101 1.47696 1.51444 1.73267 5.87510 5.90632 5.91026 8.80660 22.28212 22.45975 22.48793 22.53198 22.55984 22.57071 22.59948 22.62484 22.64986 22.65410 22.67268 22.68588 22.69551 22.75064 22.77256 41.51959 217.70803 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 O 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 H H H -0.060293 -0.447459 -0.375994 -0.361484 -0.439631 -0.354710 -0.155523 -0.355352 -0.144396 -0.695246 -0.355189 0.521324 -0.387032 -0.398303 -0.217324 -0.225312 -0.109644 0.185816 0.219063 0.186559 0.192686 0.187322 0.218647 0.187580 0.191350 0.191009 0.194269 0.195893 0.243957 0.216115 0.210961 0.209549 0.223501 0.331489 0.232807 0.234520 0.253773 0.254703 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 Cl O C C C C C C C C C C C C C C C -0.060293 -0.115970 0.028885 0.017761 -0.033662 0.024220 0.035485 0.034809 0.099561 -0.058620 -0.131688 0.521324 -0.154225 -0.163783 0.036449 0.029391 -0.109644 0.00000 -1.49498421e+00 -1.72895504e-03 3.26764920e-01 2.46295256e+02 -5.50520727e+01 1.66405420e+02 -3.65495038e+00 -1.03782021e+01 1.47673419e+02 -13.9731 -1.4586 -0.0028 -0.0023 -0.0022 2.0479 14.5437 22.0995 36.5169 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 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|A|A|A 12.0941 22.0450 36.3314 49.3825 54.4759 78.3873 82.8037 100.2966 119.2049 138.0001 166.0705 177.7424 229.9691 232.4850 234.7217 242.5795 273.5590 315.8996 336.5201 346.7997 402.8037 414.0262 415.8756 466.8568 489.5802 528.4005 538.9390 627.1822 657.8619 713.9796 722.2651 736.8882 784.8488 817.6781 821.8255 825.8985 865.8196 877.5479 890.1787 943.8789 950.0233 957.8460 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