Gaussian 09 GINC-KIMIK2068 CBGUSER 000181865 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.66699999999986 0 1 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14628.inp" -scrdir="/scratch/" chk=000181865.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 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 34.9688527 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 3 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 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 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 14 4 5 8 6 7 9 6 10 7 11 12 13 14 15 16 17 18 22 19 23 20 24 21 25 18 19 26 20 27 21 28 29 30 31 32 1.7252 1.4406 1.44 1.4228 1.4389 1.4389 1.4195 1.4755 1.3844 1.4757 1.3839 1.3844 1.3842 1.431 1.4288 1.4296 1.4297 1.4168 1.0932 1.4179 1.0929 1.4194 1.0923 1.4195 1.0923 1.3726 1.3727 1.0906 1.3722 1.0888 1.3722 1.0888 1.0908 1.0899 1.0897 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 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 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 2 2 14 3 3 16 4 4 18 5 5 19 6 6 20 7 7 21 1 1 8 8 8 19 9 9 20 9 9 21 10 10 14 11 11 15 12 12 16 13 13 17 2 2 2 3 3 3 4 4 4 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 5 8 8 7 9 9 6 10 10 7 11 11 4 12 12 5 13 13 14 15 15 16 17 17 18 22 22 19 23 23 20 24 24 21 25 25 8 18 18 19 26 26 20 27 27 21 28 28 14 29 29 15 30 30 16 31 31 17 32 32 121.2977 119.6665 119.0358 121.5208 119.239 119.2402 119.352 119.5297 121.1183 119.3597 119.3931 121.2472 119.2371 119.33 121.4329 119.2326 119.3323 121.435 117.975 119.7339 122.2911 119.6368 119.6369 120.7262 121.3889 120.5114 118.0997 121.1837 120.4536 118.3628 121.1498 120.5611 118.2891 121.1508 120.5361 118.3131 119.1712 118.5687 122.2601 120.1888 119.6636 120.1477 120.2693 118.853 120.8776 120.2633 118.8544 120.8822 119.1799 119.5734 121.2467 120.4647 118.942 120.5933 120.375 118.8862 120.7387 120.3764 118.8849 120.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 5 5 8 8 4 4 8 8 4 4 5 5 7 7 9 9 6 6 9 9 6 6 7 7 2 2 10 10 2 2 6 6 2 2 11 11 2 2 7 7 3 3 4 4 3 3 5 5 2 2 15 15 2 2 14 14 3 3 17 17 3 3 16 16 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 1 1 8 8 8 8 26 26 9 9 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 10 6 10 7 11 7 11 14 15 14 15 4 12 4 12 5 13 5 13 16 17 16 17 3 12 3 12 18 22 18 22 3 13 3 13 19 23 19 23 20 24 20 24 21 25 21 25 1 18 1 18 19 26 19 26 20 27 20 27 21 28 21 28 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 10 29 10 29 11 30 11 30 12 31 12 31 13 32 13 32 -0.0079 179.9923 179.9933 -0.0065 -0.0047 179.9959 179.9941 -0.0052 0.0046 -179.9953 -179.9943 0.0058 -0.0076 179.9933 179.9931 -0.006 -0.005 179.9957 179.9943 -0.005 0.0046 -179.9954 -179.9948 0.0053 0.014 -179.9869 -179.9862 0.0129 0.004 -179.9967 -179.9958 0.0035 0.0112 -179.9895 -179.9894 0.0098 0.0016 -179.9993 -179.9977 0.0013 0.003 -179.9977 -179.9961 0.0033 0.0016 -179.9994 -179.9976 0.0014 -179.9992 -0.0002 0.0008 179.9998 -0.0027 179.9966 179.9973 -0.0034 0.0 179.9993 179.9999 -0.0008 -0.0023 179.9973 179.9978 -0.0026 0.0004 179.9993 -179.9989 0.0 0.0015 -179.9992 -179.9976 0.0017 0.0016 -179.9996 -179.9977 0.0011 0.0014 -179.9985 -179.9976 0.0024 179.9966 -0.0022 -0.0024 179.9988 -0.001 179.9998 179.9997 0.0005 -0.0031 179.9981 179.9976 -0.0012 -0.0011 179.9989 179.9993 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 10369 LenP2D= 34377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.04D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01374 0.01458 0.01639 0.01654 0.01665 0.01676 0.01682 0.01698 0.01714 0.01837 0.01846 0.01946 0.01952 0.01988 0.01999 0.02010 0.02017 0.02091 0.02092 0.02093 0.02099 0.02111 0.02121 0.02143 0.02148 0.02234 0.02237 0.02252 0.02253 0.13424 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16034 0.16157 0.17679 0.22062 0.22143 0.22242 0.22824 0.23348 0.23629 0.24600 0.24878 0.24948 0.24986 0.24998 0.25053 0.25172 0.27986 0.32239 0.33498 0.34459 0.34497 0.34546 0.34642 0.34731 0.34745 0.34821 0.34846 0.34856 0.34950 0.34967 0.35891 0.37516 0.37675 0.37877 0.38433 0.39682 0.39905 0.40144 0.40688 0.41488 0.41745 0.41997 0.42556 0.45151 0.47052 0.47136 0.47169 0.48621 0.49351 0.49428 0.49471 0.50956 RFO step: Lambda=-3.75773224D-06. 1 2 0.00064087 0.00000038 0.00000027 0.00000011 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 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 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 D96 3.45374 2.73228 2.73305 2.74943 2.72909 2.72928 2.74037 2.79782 2.66488 2.80190 2.66593 2.66730 2.66722 2.70648 2.70210 2.70521 2.70506 2.67846 2.06474 2.67978 2.06535 2.68340 2.06609 2.68364 2.06600 2.62997 2.63793 2.06631 2.63891 2.07131 2.63876 2.07133 2.06641 2.06940 2.06957 2.06962 2.11119 2.09525 2.07675 2.11588 2.08343 2.08388 2.08811 2.06850 2.12657 2.08397 2.07337 2.12584 2.08250 2.07017 2.13052 2.08472 2.06930 2.12916 2.05678 2.09310 2.13330 2.08957 2.08973 2.10389 2.13163 2.10458 2.04697 2.12524 2.09830 2.05965 2.12693 2.09955 2.05670 2.12750 2.09914 2.05654 2.09285 2.05775 2.13258 2.09477 2.07721 2.11121 2.09780 2.07647 2.10892 2.09746 2.07660 2.10912 2.08162 2.10068 2.10088 2.10315 2.08527 2.09476 2.09847 2.08421 2.10050 2.09850 2.08417 2.10051 -0.00006 3.14153 3.14153 -0.00006 -0.00006 3.14154 3.14153 -0.00006 0.00003 -3.14156 -3.14156 0.00004 -0.00006 3.14153 3.14153 -0.00006 -0.00006 3.14154 3.14153 -0.00006 0.00003 -3.14156 -3.14156 0.00003 0.00012 -3.14147 -3.14147 0.00012 0.00005 -3.14154 -3.14155 0.00006 0.00012 -3.14148 -3.14148 0.00011 0.00004 -3.14154 -3.14155 0.00005 0.00004 -3.14154 -3.14155 0.00006 0.00004 -3.14154 -3.14155 0.00005 -3.14159 0.00001 0.00000 -3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00002 0.00000 3.14159 3.14158 -0.00001 3.14157 -0.00002 -0.00003 3.14157 -0.00002 3.14157 3.14157 -0.00002 -0.00002 3.14157 3.14157 -0.00002 -0.00002 3.14157 3.14157 -0.00002 0.00029 0.00009 0.00023 0.00007 0.00018 0.00018 -0.00028 0.00021 -0.00040 0.00012 -0.00038 -0.00029 -0.00029 0.00008 0.00018 0.00015 0.00014 0.00040 0.00004 0.00014 0.00003 0.00015 0.00001 0.00014 0.00001 -0.00024 -0.00023 -0.00009 -0.00022 -0.00006 -0.00020 -0.00007 -0.00017 -0.00003 -0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00003 -0.00007 0.00022 -0.00016 0.00005 0.00003 -0.00008 0.00003 0.00008 -0.00011 -0.00009 0.00011 -0.00003 -0.00026 -0.00014 0.00040 -0.00004 -0.00006 0.00010 -0.00008 -0.00010 0.00017 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00008 -0.00010 0.00002 0.00009 -0.00008 -0.00029 0.00036 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00001 -0.00006 -0.00021 0.00009 0.00012 0.00008 -0.00008 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00085 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-0.00023 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.45576 2.73246 2.73361 2.74984 2.72950 2.72967 2.73987 2.79836 2.66419 2.80217 2.66525 2.66682 2.66676 2.70637 2.70245 2.70547 2.70531 2.67935 2.06485 2.67995 2.06541 2.68363 2.06611 2.68384 2.06601 2.62944 2.63750 2.06606 2.63852 2.07113 2.63841 2.07114 2.06587 2.06931 2.06949 2.06954 2.11127 2.09509 2.07682 2.11602 2.08338 2.08378 2.08784 2.06939 2.12595 2.08421 2.07343 2.12554 2.08264 2.07047 2.13008 2.08439 2.06973 2.12907 2.05549 2.09266 2.13503 2.08936 2.08947 2.10436 2.13133 2.10383 2.04802 2.12513 2.09813 2.05993 2.12660 2.09940 2.05718 2.12708 2.09907 2.05704 2.09236 2.05626 2.13457 2.09489 2.07732 2.11098 2.09800 2.07664 2.10855 2.09775 2.07670 2.10874 2.08049 2.10129 2.10140 2.10344 2.08503 2.09472 2.09856 2.08438 2.10025 2.09856 2.08434 2.10028 -0.00005 3.14154 3.14154 -0.00005 -0.00005 3.14154 3.14154 -0.00005 0.00003 -3.14156 -3.14156 0.00003 -0.00005 3.14154 3.14154 -0.00005 -0.00005 3.14155 3.14154 -0.00005 0.00003 -3.14156 -3.14156 0.00003 0.00010 -3.14149 -3.14149 0.00010 0.00004 -3.14155 -3.14156 0.00004 0.00010 -3.14150 -3.14149 0.00010 0.00004 -3.14155 -3.14156 0.00004 0.00004 -3.14155 -3.14156 0.00004 0.00003 -3.14155 -3.14156 0.00004 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 3.14158 -0.00001 -0.00002 3.14157 -0.00002 3.14157 3.14158 -0.00001 -0.00002 3.14157 3.14158 -0.00001 -0.00002 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000106 0.003888 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.453265e-06 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 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 14 4 5 8 6 7 9 6 10 7 11 12 13 14 15 16 17 18 22 19 23 20 24 21 25 18 19 26 20 27 21 28 29 30 31 32 1.8276 1.4459 1.4463 1.4549 1.4442 1.4443 1.4501 1.4805 1.4102 1.4827 1.4108 1.4115 1.4114 1.4322 1.4299 1.4315 1.4315 1.4174 1.0926 1.4181 1.0929 1.42 1.0933 1.4201 1.0933 1.3917 1.3959 1.0934 1.3964 1.0961 1.3964 1.0961 1.0935 1.0951 1.0952 1.0952 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 4 4 5 6 6 7 2 2 6 2 2 7 3 3 4 3 3 5 2 2 14 3 3 16 4 4 18 5 5 19 6 6 20 7 7 21 1 1 8 8 8 19 9 9 20 9 9 21 10 10 14 11 11 15 12 12 16 13 13 17 2 2 2 3 3 3 4 4 4 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 5 8 8 7 9 9 6 10 10 7 11 11 4 12 12 5 13 13 14 15 15 16 17 17 18 22 22 19 23 23 20 24 24 21 25 25 8 18 18 19 26 26 20 27 27 21 28 28 14 29 29 15 30 30 16 31 31 17 32 32 120.9621 120.0491 118.9888 121.2308 119.3716 119.3976 119.64 118.5162 121.8438 119.4029 118.7952 121.8019 119.3184 118.6121 122.0695 119.4458 118.5621 121.9921 117.845 119.9259 122.2292 119.7234 119.7325 120.544 122.1336 120.5835 117.283 121.7671 120.2238 118.0092 121.8641 120.2955 117.8403 121.8966 120.2721 117.8313 119.9114 117.9006 122.188 120.0216 119.0152 120.9632 120.195 118.9728 120.8322 120.1757 118.9804 120.8439 119.2682 120.3602 120.3715 120.5015 119.4774 120.0211 120.2337 119.4166 120.3497 120.2354 119.4141 120.3505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 8 8 4 4 8 8 4 4 5 5 7 7 9 9 6 6 9 9 6 6 7 7 2 2 10 10 2 2 6 6 2 2 11 11 2 2 7 7 3 3 4 4 3 3 5 5 2 2 15 15 2 2 14 14 3 3 17 17 3 3 16 16 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 1 1 8 8 8 8 26 26 9 9 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 10 6 10 7 11 7 11 14 15 14 15 4 12 4 12 5 13 5 13 16 17 16 17 3 12 3 12 18 22 18 22 3 13 3 13 19 23 19 23 20 24 20 24 21 25 21 25 1 18 1 18 19 26 19 26 20 27 20 27 21 28 21 28 14 29 14 29 15 30 15 30 16 31 16 31 17 32 17 32 10 29 10 29 11 30 11 30 12 31 12 31 13 32 13 -0.0035 179.9965 179.9966 -0.0035 -0.0033 179.9967 179.9967 -0.0033 0.002 -179.998 -179.998 0.002 -0.0035 179.9966 179.9966 -0.0034 -0.0033 179.9968 179.9967 -0.0032 0.002 -179.998 -179.998 0.002 0.0069 -179.9932 -179.9931 0.0069 0.0026 -179.9968 -179.9975 0.0032 0.0067 -179.9934 -179.9933 0.0066 0.0024 -179.9971 -179.9977 0.0029 0.0025 -179.9968 -179.9975 0.0033 0.0022 -179.9972 -179.9977 0.0029 -179.9998 0.0006 0.0002 -179.9995 0.0003 180.0001 -179.9997 0.0002 0.0004 180.0001 -179.9995 0.0001 0.0003 180.0 -179.9997 0.0 -0.0001 179.9999 179.9993 -0.0008 0.0 179.9999 179.9995 -0.0006 -0.0001 179.9998 179.9992 -0.0009 0.0 179.9999 179.9995 -0.0007 179.9988 -0.0012 -0.0015 179.9985 -0.0014 179.9988 179.9988 -0.0011 -0.0014 179.9987 179.999 -0.0009 -0.0013 179.9989 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.66699999999986 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97442 1.00949 1.08852 0.91744 1.78335 1.80361 1.80213 0.22832 0.22677 0.22756 0.68294 0.93960 0.91355 0.52928 0.93921 0.95796 1.17428 0.81363 0.74690 0.50756 0.92039 0.92419 0.78414 -0.07802 0.13876 0.21278 1.17427 0.81363 0.74674 0.50481 0.92754 0.92144 0.78446 -0.05118 0.14906 0.21256 1.17429 0.81371 0.75117 0.43550 0.91891 0.92768 0.78220 -0.15610 -0.23023 0.21524 1.17430 0.81369 0.75222 0.43591 0.91595 0.93303 0.77678 -0.15236 -0.17840 0.21554 1.17429 0.81370 0.75178 0.43249 0.91379 0.93469 0.77852 -0.15498 -0.16319 0.21676 1.17429 0.81370 0.75186 0.43163 0.91652 0.93184 0.77877 -0.14871 -0.18688 0.21657 1.17429 0.81375 0.75213 0.41174 0.92107 0.92022 0.79167 -0.45327 -0.15345 0.20645 1.17431 0.81377 0.75559 0.42728 0.92595 0.93095 0.76944 -0.39587 -0.07192 0.20824 1.17430 0.81396 0.74748 0.56753 0.92151 0.94885 0.76980 0.10366 0.15258 0.24217 1.17431 0.81396 0.74839 0.56458 0.93089 0.94335 0.76465 0.11504 0.13019 0.24001 1.17431 0.81397 0.74796 0.56228 0.92934 0.94241 0.76728 0.10042 0.12725 0.24299 1.17431 0.81396 0.74809 0.56444 0.92684 0.94577 0.76598 0.07561 0.16095 0.24224 1.17433 0.81375 0.74305 0.71525 0.78640 0.97229 0.84470 -0.06210 0.23331 0.26235 1.17433 0.81397 0.75104 0.54760 0.95763 0.91560 0.76112 0.19391 0.07841 0.24120 1.17434 0.81396 0.75246 0.54880 0.94614 0.92333 0.76232 0.19246 0.11110 0.24544 1.17434 0.81396 0.75258 0.54907 0.94265 0.92735 0.76143 0.17982 0.11992 0.24501 1.17433 0.81400 0.74880 0.52335 0.93007 0.93291 0.77520 0.10155 0.09328 0.22697 1.17436 0.81404 0.75285 0.53415 0.92442 0.95002 0.75300 0.01199 0.12244 0.23928 1.17436 0.81405 0.75208 0.53187 0.92324 0.94926 0.75612 0.01327 0.12545 0.24154 1.17436 0.81405 0.75209 0.53179 0.92522 0.94728 0.75625 0.04014 0.09852 0.24161 0.51943 0.24431 0.52043 0.24577 0.52102 0.24795 0.52083 0.24622 0.51394 0.22615 0.51908 0.23689 0.51910 0.23669 0.51410 0.22783 0.51863 0.24434 0.51897 0.24646 0.51897 0.24633 -1.8602 -0.1759 0.0000 1.8685 -120.2045 -106.1333 -134.5532 -1.5777 -0.0006 0.0002 0.0925 14.1637 -14.2562 -1.5777 -0.0006 0.0002 -180.1332 -15.8867 -0.0031 -33.2570 -17.2656 -0.0023 -28.3411 -4.4717 -0.0024 0.0105 -5949.5275 -2124.2164 -149.7744 -154.3848 -0.0573 -80.8986 -0.0059 -0.0332 -0.0096 -1293.6997 -1134.6752 -483.0136 -0.0078 -0.0089 -22.1788 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 0 275.66699999999986 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168958 0.000000 6.985781 2.902752 0.000000 4.675047 1.445862 2.524204 0.000000 5.327335 1.446268 2.527805 2.516711 0.000000 6.155533 2.529793 1.444175 1.480544 2.922499 0.000000 6.665366 2.528966 1.444275 2.918514 1.482704 2.516838 0.000000 2.828788 1.454937 4.357658 2.512790 2.499623 3.864134 3.855705 0.000000 8.414916 4.352896 1.450144 3.850048 3.853457 2.498581 2.498999 5.807797 0.000000 4.095713 2.454785 3.825250 1.410192 3.787426 2.526613 4.328410 2.847717 5.024432 0.000000 5.438251 2.459163 3.828343 3.790278 1.410752 4.333023 2.528487 2.831152 5.026810 4.913549 0.000000 6.999672 3.832641 2.455647 2.530488 4.333641 1.411475 3.788389 5.042453 2.831459 2.973988 5.744300 0.000000 7.858667 3.831938 2.455064 4.329591 2.531410 3.787899 1.411435 5.030433 2.831026 5.739647 2.973929 4.910062 0.000000 1.827643 2.472778 5.189350 2.847934 3.793124 4.328476 5.001695 1.432207 6.606089 2.423769 4.262847 5.218120 6.284115 0.000000 3.128660 2.497433 5.214699 3.816973 2.869314 5.027199 4.352016 1.429892 6.631308 4.277568 2.443163 6.308727 5.239569 2.506018 0.000000 9.023817 5.213115 2.492138 4.348810 5.019943 2.868286 3.806287 6.637307 1.431533 5.235947 6.297306 2.442009 4.262556 7.196713 7.641428 0.000000 9.375327 5.213145 2.492188 5.016391 4.351760 3.805977 2.869065 6.632967 1.431458 6.294490 5.237315 4.262914 2.442070 7.616113 7.221054 2.486191 0.000000 2.767245 2.855216 4.998736 2.474648 4.301327 3.836137 5.205287 2.472184 6.301628 1.417379 5.119494 4.391359 6.590906 1.391722 3.784261 6.624063 7.490876 0.000000 4.521388 2.854630 4.999029 4.300367 2.471359 5.205870 3.836120 2.447562 6.302042 5.114428 1.418077 6.591364 4.392005 3.771161 1.395934 7.491116 6.624880 4.919732 0.000000 8.402944 5.004430 2.853353 3.839352 5.206401 2.474835 4.297350 6.317696 2.451570 4.393981 6.589583 1.419996 5.107687 6.607119 7.501668 1.396449 3.760306 5.811354 7.609140 0.000000 9.129969 5.004063 2.853025 5.202472 3.841121 4.296910 2.475297 6.308285 2.451200 6.585722 4.394048 5.107845 1.420119 7.476581 6.629385 3.760090 1.396372 7.608800 5.812123 4.902731 0.000000 4.916633 3.456173 4.197678 2.179525 4.688967 2.765486 4.987732 3.939592 5.173846 1.092612 5.904165 2.652141 6.375618 3.395234 5.369480 5.080650 6.544958 2.150004 6.189187 4.008725 7.045276 0.000000 6.485268 3.457549 4.193172 4.686833 2.176467 4.985727 2.760391 3.923526 5.167790 5.900730 1.092936 6.373398 2.644453 5.355472 3.415798 6.539360 5.073373 6.192878 2.158964 7.041326 4.000625 6.847344 0.000000 6.738910 4.201073 3.455298 2.766598 4.990122 2.178210 4.687948 5.189479 3.924215 2.649531 6.378574 1.093328 5.900092 5.059801 6.557466 3.414637 5.355637 4.000999 7.049476 2.159129 6.182918 1.961121 7.120342 0.000000 7.950486 4.200223 3.454700 4.986301 2.765907 4.687525 2.177883 5.173249 3.923729 6.373574 2.647552 5.900076 1.093279 6.534428 5.077921 5.355229 3.414563 7.049130 4.001700 6.182722 2.159099 7.121548 1.952451 6.846284 0.000000 2.645385 3.482946 6.279700 4.690698 3.962740 5.995311 5.445437 2.181043 7.706296 4.907237 3.440400 7.217132 6.310607 2.736005 1.093445 8.679577 8.314454 4.123637 2.171372 8.465655 7.708755 5.975125 4.321387 7.359333 6.087827 0.000000 10.119885 6.280097 3.480085 5.444859 5.988988 3.964353 4.680377 7.713992 2.184220 6.310087 7.205356 3.441878 4.889968 8.292732 8.680389 1.096091 2.703850 7.706315 8.454959 2.172664 4.094863 6.093954 7.339692 4.322529 5.958741 9.730868 0.000000 10.430976 6.280153 3.480169 5.985533 5.447821 4.680008 3.965141 7.710328 2.184243 7.202910 6.311288 4.890268 3.442033 8.655086 8.317094 2.703958 1.096099 8.454658 7.707164 4.095077 2.172724 7.345971 6.086395 5.959099 4.322558 9.410478 2.457443 0.000000 2.879288 3.948697 5.967662 3.459620 5.394824 4.709931 6.270785 3.460778 7.206094 2.184364 6.185969 5.030804 7.665041 2.161372 4.665723 7.383961 8.453462 1.093497 5.891089 6.431367 8.646306 2.471062 7.266180 4.432156 8.141054 4.820418 8.441687 9.381087 0.000000 5.109378 3.949577 5.963890 5.395374 3.452887 6.270214 4.704286 3.442540 7.201086 6.185029 2.176799 7.664781 5.022886 4.664227 2.162744 8.449378 7.377227 5.897899 1.095080 8.644325 6.423170 7.266007 2.470229 8.142281 4.422666 2.506408 9.376290 8.434629 6.818998 0.000000 9.110382 5.969082 3.948346 4.707368 6.270792 3.455520 5.392445 7.217603 3.448275 5.024967 7.663328 2.177938 6.178162 7.359784 8.460938 2.166783 4.649837 6.421517 8.645020 1.095168 5.880157 4.429610 8.134327 2.468523 7.259519 9.388572 2.511589 4.799864 6.900569 9.693313 0.000000 10.034802 5.968589 3.948039 6.266848 4.708475 5.392030 3.455851 7.206076 3.448004 7.659354 5.023921 6.178377 2.178041 8.436153 7.380360 4.649773 2.166744 8.644677 6.422190 5.880265 1.095194 8.138221 4.420863 7.259770 2.468440 8.434668 4.799834 2.511736 9.694858 6.891028 6.807933 0.000000 0.5926295 0.2048114 0.1522085 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 11628 NPrTT= 59813 LenC2= 10354 LenP2D= 34182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.38D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1227.41907767881 -1227.50938098433 -0.090303305514 -1227.63904251745 -0.129661533125 -1227.15899092462 0.480051592837 -1227.64424177821 -0.485250853592 -1227.70195019187 -0.057708413666 -1227.70254813587 -0.000597943994 -1227.70269551406 -0.000147378194 -1227.70272260655 -0.000027092489 -1227.70272820044 -0.000005593890 -1227.70273079828 -0.000002597841 -1227.70273332871 -0.000002530424 -1227.70273076351 0.000002565192 -1227.70272496092 0.000005802589 -1227.70293007495 -0.000205114029 -1227.70294039288 -0.000010317926 -1227.70294028888 0.000000104001 -1227.70294040702 -0.000000118141 -1227.70294040961 -0.000000002588 -1227.70294040973 -0.000000000122 -1227.70294040977 -0.000000000043 -1227.70294040980 -0.000000000031 -1227.70294041 22 1.223365746014e+03 -6.069959414245e+03 2.021599264544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. -7.31858613e-01 -6.92143502e-02 -1.24725347e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 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 0.047319018 -0.001674716 0.000000609 -0.011153541 0.002282802 0.000001978 0.011535918 -0.000867854 -0.000001651 -0.012963801 -0.011570114 -0.000003349 -0.009581270 0.012855911 0.000000932 0.010576760 -0.013262810 0.000004523 0.011913115 0.011709173 -0.000001321 0.011100051 -0.001023101 -0.000000141 -0.015370536 0.001241784 0.000000813 0.010563647 0.013092331 0.000001272 0.008318385 -0.015858789 -0.000000516 -0.008965873 0.014799700 -0.000001815 -0.011009354 -0.013288024 0.000000287 -0.024616559 -0.010286520 -0.000004142 0.012472189 0.011699065 0.000001022 -0.009994621 -0.013796486 0.000002155 -0.007488435 0.015197560 -0.000002054 -0.010845628 0.015513944 0.000002241 -0.010617732 -0.015193700 -0.000001820 0.009485411 0.016595519 -0.000001453 0.006660385 -0.017917197 0.000002897 0.002019971 -0.000348056 0.000001052 0.001404184 -0.000170409 -0.000001498 -0.001270010 0.000645434 -0.000001628 -0.001302504 -0.000431017 0.000001656 0.001907726 0.001168202 0.000001350 -0.004902792 0.000047270 -0.000000169 -0.004884699 0.000730323 -0.000000558 0.002333182 0.000646305 0.000000485 0.002109770 -0.002896235 -0.000000758 -0.002129225 0.003244243 -0.000000463 -0.002623132 -0.002884537 0.000000064 0.047319018 0.009309913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.71312653266 -1227.71318874378 -0.000062211124 -1227.71318065458 0.000008089203 -1227.71319335021 -0.000012695632 -1227.71319368879 -0.000000338582 -1227.71319382226 -0.000000133466 -1227.71319383224 -0.000000009979 -1227.71319383283 -0.000000000593 -1227.71319383301 -0.000000000182 -1227.71319383304 -0.000000000029 -1227.71319383305 -0.000000000008 -1227.71319383 11 1.222437563148e+03 -6.029629004364e+03 2.001949553928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97473 1.00986 1.08952 0.92256 1.78195 1.80329 1.80231 0.22899 0.22713 0.22785 0.65784 0.93142 0.91221 0.57239 0.95826 0.97609 1.17432 0.81366 0.74473 0.53760 0.90548 0.92010 0.78166 -0.07788 0.13998 0.21787 1.17431 0.81366 0.74480 0.53360 0.91590 0.91725 0.77943 -0.06240 0.12866 0.21645 1.17432 0.81374 0.74948 0.46531 0.91250 0.92008 0.77732 -0.16812 -0.21971 0.21770 1.17433 0.81373 0.74989 0.46927 0.90840 0.92380 0.77402 -0.15168 -0.17898 0.21878 1.17432 0.81373 0.74950 0.46370 0.90655 0.92588 0.77661 -0.15948 -0.16435 0.22000 1.17433 0.81373 0.74956 0.46429 0.90843 0.92347 0.77591 -0.13729 -0.18630 0.21988 1.17432 0.81378 0.75205 0.43091 0.90735 0.92049 0.78889 -0.45503 -0.16718 0.21034 1.17435 0.81380 0.75497 0.44087 0.91429 0.92845 0.76724 -0.38680 -0.08438 0.21009 1.17433 0.81398 0.74819 0.56753 0.91433 0.94353 0.76817 0.10902 0.15752 0.24627 1.17434 0.81398 0.74903 0.56807 0.92712 0.93545 0.76087 0.11503 0.13399 0.24396 1.17434 0.81399 0.74874 0.56648 0.92553 0.93443 0.76217 0.10348 0.13044 0.24648 1.17434 0.81398 0.74880 0.56814 0.92160 0.93895 0.76134 0.07615 0.16186 0.24607 1.17447 0.81377 0.73929 0.76281 0.73906 0.96044 0.83490 -0.04968 0.19612 0.26079 1.17436 0.81399 0.75117 0.56537 0.95431 0.90839 0.75565 0.19306 0.08859 0.24208 1.17437 0.81399 0.75187 0.56830 0.94024 0.91678 0.75663 0.18704 0.11030 0.24868 1.17437 0.81399 0.75184 0.56857 0.93732 0.91989 0.75649 0.17422 0.11989 0.24863 1.17436 0.81403 0.75060 0.52801 0.92609 0.92901 0.77032 0.08348 0.09493 0.23131 1.17439 0.81407 0.75286 0.54177 0.91994 0.94297 0.74977 0.00604 0.12035 0.24271 1.17439 0.81408 0.75214 0.53929 0.91828 0.94165 0.75306 0.00989 0.12272 0.24499 1.17439 0.81408 0.75215 0.53952 0.92114 0.93882 0.75299 0.03613 0.09720 0.24505 0.51888 0.24454 0.51985 0.24617 0.52001 0.24929 0.51993 0.24815 0.51197 0.22488 0.51566 0.24325 0.51566 0.24321 0.51205 0.23056 0.51594 0.25051 0.51614 0.25250 0.51614 0.25253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl 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 -0.044233 -0.157518 -0.161642 0.357395 0.298437 0.293544 0.293994 0.624085 0.467118 -0.442869 -0.421832 -0.406072 -0.411234 -0.431968 -0.446971 -0.468209 -0.465220 -0.302139 -0.264876 -0.270492 -0.271478 0.236578 0.233980 0.230702 0.231920 0.263147 0.241086 0.241131 0.257394 0.233555 0.231364 0.231327 0.00000 -9.31048774e-01 -8.20250072e-02 -7.09368771e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3665 -0.2085 0.0000 2.3757 -121.8629 -105.5398 -135.4206 -2.0525 -0.0001 0.0002 -0.9218 15.4013 -14.4795 -2.0525 -0.0001 0.0002 -203.1904 -16.0830 -0.0005 -35.3783 -19.6894 -0.0007 -30.2532 -4.6428 -0.0011 0.0059 -6215.2684 -2141.6818 -151.6937 -172.8377 -0.0247 -86.6736 -0.0036 -0.0176 -0.0072 -1326.3055 -1179.8272 -491.0897 -0.0044 -0.0051 -23.8744 0 -1227.7131938 5.418E-9 2.441E-4 -0.685323,11.4504796,-10.7651566,-1.5259696,-0.0001097,0.0001473 C01 [X(C20H11Cl1)] -0.9310488 -0.082025 -0.0000071 @ 0.000296986 0.000049422 0.000000086 -0.000015594 0.000081867 -0.000000038 -0.000332184 0.000050689 0.000000008 0.000635359 0.000372109 -0.000000022 0.000196773 -0.000446703 0.000000031 -0.000371665 0.000381922 0.000000127 -0.000384923 -0.000434593 -0.000000016 0.000476209 -0.000060024 -0.000000066 0.000293963 -0.000021921 0.000000009 -0.000611003 -0.000213487 -0.000000035 -0.000315451 0.000265689 0.000000009 0.000342734 -0.000151337 -0.000000077 0.000356130 0.000082166 0.000000010 -0.001031993 0.000306019 -0.000000009 -0.000158060 -0.000400496 0.000000184 0.000076878 0.000306077 0.000000089 0.000047348 -0.000304423 -0.000000086 0.000948930 0.000058516 0.000000249 0.000323354 0.000239199 -0.000000115 -0.000301610 -0.000197803 -0.000000149 -0.000260742 0.000221495 0.000000069 -0.000140703 -0.000009611 -0.000000385 -0.000031879 -0.000010928 0.000000237 0.000036410 -0.000007555 0.000000408 0.000036422 0.000004538 -0.000000270 -0.000087412 -0.000027102 -0.000000213 0.000062556 0.000020935 -0.000000125 0.000063669 -0.000033750 0.000000125 -0.000112207 -0.000131096 -0.000000132 -0.000041244 0.000015905 0.000000090 -0.000003739 -0.000030270 0.000000050 0.000006687 0.000024552 -0.000000043 275.66699999999986 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000181865 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H11Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.66699999999986 0 1 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15062.inp" -scrdir="/scratch/" chk=000181865-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 000181865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 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 34.9688527 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 3 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 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| 0.000989 0.000248 0.004788 0.000949 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.749123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.5286436473 240 560 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.66699999999986 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168958 0.000000 6.985782 2.902752 0.000000 4.675048 1.445862 2.524204 0.000000 5.327335 1.446268 2.527804 2.516711 0.000000 6.155533 2.529792 1.444175 1.480544 2.922499 0.000000 6.665367 2.528966 1.444275 2.918514 1.482704 2.516838 0.000000 2.828788 1.454937 4.357658 2.512790 2.499623 3.864134 3.855705 0.000000 8.414917 4.352896 1.450143 3.850049 3.853456 2.498581 2.498999 5.807797 0.000000 4.095713 2.454784 3.825250 1.410191 3.787426 2.526612 4.328410 2.847716 5.024432 0.000000 5.438251 2.459164 3.828344 3.790279 1.410753 4.333024 2.528488 2.831152 5.026811 4.913549 0.000000 6.999673 3.832641 2.455647 2.530488 4.333641 1.411475 3.788389 5.042453 2.831459 2.973989 5.744300 0.000000 7.858667 3.831938 2.455064 4.329591 2.531409 3.787899 1.411434 5.030433 2.831026 5.739646 2.973929 4.910062 0.000000 1.827643 2.472779 5.189350 2.847934 3.793124 4.328476 5.001695 1.432207 6.606089 2.423769 4.262847 5.218121 6.284115 0.000000 3.128659 2.497434 5.214699 3.816974 2.869315 5.027199 4.352017 1.429892 6.631309 4.277568 2.443163 6.308727 5.239569 2.506019 0.000000 9.023817 5.213114 2.492138 4.348810 5.019942 2.868286 3.806287 6.637307 1.431533 5.235946 6.297306 2.442008 4.262556 7.196712 7.641428 0.000000 9.375328 5.213145 2.492188 5.016391 4.351760 3.805977 2.869065 6.632968 1.431458 6.294490 5.237316 4.262914 2.442071 7.616113 7.221055 2.486191 0.000000 2.767246 2.855217 4.998736 2.474648 4.301328 3.836137 5.205287 2.472185 6.301628 1.417380 5.119494 4.391359 6.590906 1.391723 3.784262 6.624062 7.490876 0.000000 4.521388 2.854631 4.999030 4.300367 2.471360 5.205870 3.836121 2.447561 6.302043 5.114428 1.418077 6.591364 4.392005 3.771161 1.395933 7.491116 6.624881 4.919732 0.000000 8.402945 5.004430 2.853352 3.839352 5.206401 2.474835 4.297350 6.317696 2.451570 4.393980 6.589583 1.419996 5.107688 6.607119 7.501668 1.396449 3.760306 5.811353 7.609140 0.000000 9.129969 5.004063 2.853025 5.202472 3.841120 4.296910 2.475296 6.308285 2.451200 6.585722 4.394048 5.107845 1.420120 7.476581 6.629385 3.760090 1.396372 7.608800 5.812124 4.902731 0.000000 4.916634 3.456172 4.197677 2.179524 4.688966 2.765485 4.987731 3.939591 5.173846 1.092612 5.904165 2.652142 6.375617 3.395233 5.369480 5.080650 6.544958 2.150004 6.189186 4.008725 7.045276 0.000000 6.485268 3.457549 4.193172 4.686833 2.176467 4.985727 2.760391 3.923525 5.167790 5.900729 1.092936 6.373397 2.644452 5.355472 3.415798 6.539360 5.073373 6.192878 2.158965 7.041325 4.000624 6.847343 0.000000 6.738910 4.201073 3.455299 2.766598 4.990122 2.178210 4.687948 5.189480 3.924215 2.649531 6.378575 1.093329 5.900093 5.059801 6.557466 3.414637 5.355638 4.000998 7.049477 2.159129 6.182918 1.961121 7.120342 0.000000 7.950486 4.200223 3.454700 4.986302 2.765907 4.687525 2.177883 5.173249 3.923728 6.373573 2.647553 5.900076 1.093279 6.534428 5.077922 5.355228 3.414563 7.049131 4.001700 6.182722 2.159099 7.121547 1.952451 6.846285 0.000000 2.645385 3.482947 6.279700 4.690698 3.962741 5.995311 5.445438 2.181043 7.706296 4.907237 3.440399 7.217132 6.310607 2.736005 1.093445 8.679576 8.314455 4.123638 2.171372 8.465655 7.708755 5.975125 4.321387 7.359334 6.087828 0.000000 10.119886 6.280097 3.480085 5.444859 5.988987 3.964354 4.680377 7.713992 2.184220 6.310087 7.205357 3.441878 4.889968 8.292732 8.680390 1.096092 2.703850 7.706315 8.454960 2.172664 4.094863 6.093955 7.339692 4.322530 5.958741 9.730868 0.000000 10.430977 6.280153 3.480169 5.985533 5.447821 4.680009 3.965141 7.710329 2.184243 7.202910 6.311289 4.890268 3.442033 8.655086 8.317094 2.703958 1.096099 8.454659 7.707165 4.095077 2.172724 7.345971 6.086395 5.959100 4.322558 9.410479 2.457442 0.000000 2.879289 3.948697 5.967662 3.459620 5.394824 4.709931 6.270786 3.460778 7.206094 2.184365 6.185969 5.030805 7.665041 2.161372 4.665723 7.383961 8.453462 1.093496 5.891089 6.431367 8.646306 2.471062 7.266180 4.432156 8.141054 4.820418 8.441687 9.381087 0.000000 5.109378 3.949578 5.963890 5.395374 3.452888 6.270215 4.704287 3.442540 7.201087 6.185029 2.176799 7.664781 5.022886 4.664227 2.162744 8.449378 7.377228 5.897899 1.095080 8.644326 6.423171 7.266007 2.470229 8.142281 4.422666 2.506408 9.376291 8.434630 6.818998 0.000000 9.110382 5.969081 3.948345 4.707368 6.270791 3.455520 5.392445 7.217603 3.448275 5.024967 7.663328 2.177938 6.178162 7.359784 8.460938 2.166783 4.649837 6.421517 8.645021 1.095168 5.880157 4.429610 8.134327 2.468523 7.259519 9.388572 2.511590 4.799865 6.900569 9.693313 0.000000 10.034802 5.968588 3.948039 6.266848 4.708474 5.392030 3.455850 7.206076 3.448004 7.659353 5.023921 6.178376 2.178041 8.436153 7.380360 4.649773 2.166744 8.644677 6.422191 5.880265 1.095194 8.138220 4.420863 7.259771 2.468439 8.434667 4.799834 2.511735 9.694858 6.891028 6.807932 0.000000 C20H11Cl 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 0 275.66699999999986 AuxInfo=1/0/N:21,20,19,17,16,13,12,11,15,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s4;s5;s6;s7;s1s8;s8;s9;s9;s10s14;s11s15;s12s16;s13s17;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926295 0.2048114 0.1522085 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= 11628 NPrTT= 59813 LenC2= 10354 LenP2D= 34182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.38D-05 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 232 232 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1227.45446900583 -1227.53013447776 -0.075665471932 -1227.64018150495 -0.110047027185 -1227.15687186638 0.483309638563 -1227.65540646509 -0.498534598703 -1227.71127032150 -0.055863856415 -1227.71257504215 -0.001304720651 -1227.71280086210 -0.000225819942 -1227.71283898242 -0.000038120323 -1227.71284772488 -0.000008742464 -1227.71285020727 -0.000002482384 -1227.71314578143 -0.000295574164 -1227.71315569496 -0.000009913525 -1227.71315522501 0.000000469948 -1227.71315575190 -0.000000526895 -1227.71315575631 -0.000000004406 -1227.71315575705 -0.000000000741 -1227.71315575714 -0.000000000093 -1227.71315575714 0.000000000000 -1227.71315575716 -0.000000000015 -1227.71315576 20 1.222437656841e+03 -6.029628733137e+03 2.001949276891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 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= 820000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 2.58D+03 4.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 4.11D+02 3.47D+00. 96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 3.67D+00 2.02D-01. 96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 3.24D-03 5.01D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 9.47D-07 1.12D-04. 23 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 1.34D-10 7.67D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 2.51D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.492 9.942 279.264 -0.001 0.001 81.501 1025.577 41.701 679.065 -0.001 0.002 125.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4070.800S 2017-09-19T02:27:13.000+02:00 -100.70631 -9.96898 -9.93424 -9.93232 -9.93023 -9.92963 -9.92785 -9.92761 -9.92556 -9.92420 -9.92249 -9.91797 -9.91516 -9.91417 -9.91409 -9.91345 -9.91295 -9.91281 -9.91280 -9.91269 -9.91262 -9.18536 -7.01094 -6.99749 -6.99711 -0.82698 -0.80735 -0.78120 -0.76753 -0.74783 -0.73201 -0.69207 -0.68840 -0.67930 -0.67672 -0.63363 -0.59133 -0.58510 -0.56916 -0.56268 -0.54695 -0.49780 -0.49007 -0.48416 -0.46652 -0.45112 -0.44275 -0.43436 -0.42011 -0.40976 -0.39639 -0.38784 -0.38442 -0.38164 -0.37627 -0.37089 -0.35652 -0.35463 -0.34705 -0.33920 -0.32847 -0.32379 -0.32173 -0.31118 -0.29234 -0.29221 -0.29160 -0.27247 -0.27083 -0.23774 -0.23573 -0.22994 -0.22948 -0.17535 -0.10740 -0.05973 -0.04935 -0.04481 -0.04128 -0.01697 0.02212 0.02367 0.07176 0.08046 0.09642 0.10225 0.10568 0.10971 0.11756 0.12228 0.13048 0.14056 0.14812 0.16686 0.17300 0.17304 0.18318 0.18574 0.18875 0.19944 0.20921 0.21287 0.21588 0.22432 0.22688 0.24435 0.24517 0.24689 0.24810 0.26835 0.27465 0.27550 0.27658 0.29725 0.29898 0.30068 0.30186 0.30870 0.31530 0.33198 0.33407 0.33457 0.33603 0.33922 0.34059 0.34169 0.35440 0.35916 0.36284 0.36393 0.36632 0.37016 0.37625 0.37776 0.38379 0.38973 0.38983 0.39843 0.40549 0.40691 0.41713 0.42281 0.42788 0.43587 0.44474 0.44778 0.45499 0.45604 0.46938 0.48992 0.49236 0.50890 0.51866 0.52773 0.53661 0.54770 0.54938 0.57705 0.58766 0.58817 0.59504 0.60553 0.61831 0.62542 0.62843 0.64430 0.65599 0.66493 0.67149 0.68028 0.68707 0.69745 0.70217 0.71258 0.73524 0.75199 0.76517 0.80286 0.82739 0.86966 0.88944 0.90375 0.92216 0.94374 0.95065 0.95818 0.96128 0.98458 0.98611 0.99134 0.99886 1.00235 1.00586 1.03153 1.04127 1.11486 1.12117 1.12719 1.13152 1.16887 1.18032 1.18589 1.21462 1.22967 1.24886 1.25645 1.26564 1.26722 1.27842 1.35934 1.39262 1.42311 1.43830 1.48811 1.51158 5.87702 5.91413 5.93692 8.85429 22.22046 22.44699 22.47630 22.50562 22.54886 22.58551 22.59828 22.61788 22.63136 22.63479 22.65515 22.67784 22.72313 22.73394 22.74429 22.75692 22.76949 22.79015 22.79434 22.81463 217.76224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl 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 -0.044271 -0.157678 -0.161756 0.357602 0.298345 0.293409 0.294145 0.624297 0.467259 -0.442915 -0.421812 -0.406054 -0.411279 -0.431941 -0.447010 -0.468201 -0.465233 -0.302214 -0.264875 -0.270489 -0.271482 0.236585 0.233962 0.230684 0.231929 0.263149 0.241085 0.241130 0.257393 0.233553 0.231364 0.231318 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 Cl C C C C C C C C C C C C C C C C C C C C -0.044271 -0.157678 -0.161756 0.357602 0.298345 0.293409 0.294145 0.624297 0.467259 -0.206330 -0.187850 -0.175369 -0.179350 -0.431941 -0.183861 -0.227116 -0.224102 -0.044821 -0.031321 -0.039125 -0.040164 0.00000 -9.33957289e-01 3.83424117e-02 7.35294455e-06 4.08491762e+02 9.94176797e+00 2.79264023e+02 -7.18684279e-04 7.33500987e-04 8.15008125e+01 -8.9752 -8.9406 -0.0018 -0.0015 0.0004 6.3165 29.6283 60.6320 121.6444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6237 60.6283 121.6434 151.9026 176.6886 180.1945 215.3063 256.0006 264.3411 297.4883 327.8324 356.1643 423.1749 429.5410 447.3844 455.9948 472.8242 490.4653 526.4978 532.8380 545.4943 547.4488 565.7348 591.5287 634.9660 651.0249 654.6886 682.4323 765.7030 770.3120 770.7139 777.0050 780.7693 788.4464 822.6592 826.8733 832.3310 895.7975 899.2066 921.1947 929.4657 941.9108 950.9991 979.6573 982.1786 986.9257 990.4358 1042.3792 1069.3416 1096.8994 1123.3150 1147.4700 1155.0304 1181.7205 1198.4913 1201.6719 1206.6310 1225.9036 1238.9907 1306.0169 1308.4157 1341.4125 1364.2644 1370.0076 1389.8485 1394.4458 1409.5884 1420.6652 1438.3082 1445.8889 1478.0475 1509.9635 1525.1399 1566.6905 1582.3495 1589.4542 1595.2259 1610.3510 1623.7665 3126.2548 3127.8221 3137.3410 3143.4528 3145.0869 3154.4557 3158.7313 3164.6611 3167.3987 3174.1947 3175.6611 4.9049 7.9286 4.1985 4.0592 10.3053 4.3096 3.8427 9.1428 4.3506 6.9725 5.2923 6.8513 5.3344 4.3630 6.8952 3.2111 3.3687 5.7500 6.5140 3.7246 7.3540 6.9499 4.5370 6.0605 3.4509 8.0187 2.2971 3.8081 1.8417 6.0400 1.5657 1.4794 5.6729 5.4910 6.8907 1.8262 1.6280 2.7372 1.4783 1.5403 1.7253 6.4392 1.4922 1.3541 4.3405 1.3681 1.3765 5.6464 2.6524 1.8598 1.9461 1.5184 1.6397 1.9713 1.3666 1.3536 1.3763 1.8553 1.7590 1.9477 2.2814 3.5024 2.4243 3.0480 5.8117 5.6959 4.7388 4.3135 2.6058 2.4066 2.6114 5.5631 4.7061 5.5955 5.7971 5.1503 7.6694 5.9230 7.3177 1.0867 1.0861 1.0872 1.0917 1.0914 1.0906 1.0955 1.0959 1.0937 1.0971 1.0957 0.0025 0.0172 0.0366 0.0552 0.1896 0.0824 0.1050 0.3530 0.1791 0.3636 0.3351 0.5121 0.5628 0.4743 0.8131 0.3934 0.4437 0.8150 1.0639 0.6230 1.2893 1.2272 0.8555 1.2494 0.8198 2.0024 0.5801 1.0449 0.6362 2.1116 0.5480 0.5262 2.0375 2.0112 2.7476 0.7357 0.6645 1.2941 0.7043 0.7701 0.8782 3.3659 0.7951 0.7657 2.4670 0.7851 0.7956 3.6147 1.7870 1.3184 1.4468 1.1779 1.2889 1.6219 1.1566 1.1517 1.1807 1.6428 1.5910 1.9574 2.3012 3.7132 2.6585 3.3706 6.6143 6.5256 5.5476 5.1294 3.1761 2.9643 3.3613 7.4731 6.4495 8.0920 8.5519 7.6662 11.4989 9.0497 11.3676 6.2574 6.2603 6.3050 6.3557 6.3603 6.3939 6.4399 6.4667 6.4645 6.5125 6.5105 0.0051 0.0011 0.7135 0.1759 0.1608 9.3912 0.0004 2.0576 0.0950 0.8369 0.5819 0.0643 0.8359 1.1201 7.7169 0.5372 0.0453 3.0070 0.2460 2.1089 8.0416 3.6515 4.2749 0.3138 0.1594 17.6889 0.0002 3.9866 38.7897 23.1756 15.1377 2.0758 0.1326 2.4246 6.9922 0.5613 193.7267 0.9110 0.0857 0.6264 1.3976 13.5116 0.0074 0.0461 21.7673 0.0135 3.4688 14.4035 6.5761 1.3958 15.9126 5.4562 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