Gaussian 09 GINC-KIMIK2027 CBGUSER 000295291 EM64L-G09RevD.01 23-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 275.6256999999998 0 1 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22023.inp" -scrdir="/scratch/" chk=000295291.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 000295291 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 19 20 17 7 14 11 6 11 21 10 11 26 7 8 9 12 22 13 23 15 16 13 24 25 19 27 28 17 29 18 30 20 20 31 32 33 34 35 1.7312 1.3808 1.4648 1.2172 1.4304 1.4102 1.0255 1.4266 1.4274 1.0216 1.4321 1.3956 1.3911 1.4033 1.0973 1.4044 1.0852 1.413 1.4075 1.3911 1.0892 1.089 1.5154 1.1037 1.1037 1.3926 1.087 1.3942 1.0967 1.3942 1.4003 1.0916 1.0969 1.0987 1.0987 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 11 10 10 11 4 4 7 2 2 6 6 6 12 7 7 13 5 5 15 3 3 4 8 8 13 9 9 12 2 2 2 19 19 27 10 10 17 10 10 18 1 1 15 16 16 20 14 14 14 32 32 33 17 17 18 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 14 11 21 21 11 26 26 7 8 8 6 9 9 12 22 22 13 23 23 15 16 16 4 5 5 13 24 24 12 25 25 19 27 28 27 28 28 17 29 29 18 30 30 15 20 20 20 31 31 32 33 34 33 34 34 18 35 35 117.9311 124.1289 114.8683 121.0029 124.837 115.7458 119.4172 116.9917 124.3446 118.6637 113.0805 125.7963 121.1232 120.0015 120.2443 119.7543 118.9957 121.4973 119.507 116.6006 123.082 120.3174 124.1752 123.1907 112.6341 120.7321 118.997 120.2709 120.4839 119.2372 120.2789 103.1163 108.2458 108.2469 112.9232 112.9233 110.8971 117.9798 121.6897 120.3305 119.6281 120.3506 120.0213 118.3245 118.7786 122.8969 121.1172 119.4023 119.4804 111.2008 111.4353 111.4352 107.831 107.8313 106.9013 118.0606 121.0047 120.9347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 11 11 21 21 6 6 21 21 11 11 26 26 10 10 26 26 4 4 8 8 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 2 2 2 27 27 27 28 28 28 10 10 29 29 10 10 30 30 1 1 15 15 16 16 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 14 14 14 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 6 9 19 27 28 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 2 9 2 9 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 17 29 17 29 18 30 18 30 9 25 9 25 32 33 34 32 33 34 32 33 34 1 20 1 20 20 31 20 31 18 35 18 35 17 35 17 35 -179.9813 0.0223 179.9896 -60.148 60.1267 179.9626 -0.0406 -0.018 179.9787 0.0234 -179.9783 -179.9971 0.0012 -179.9877 0.014 0.0149 -179.9834 0.0248 -179.9735 -179.9779 0.0238 0.0015 179.9981 -179.9954 0.0011 -179.9979 0.0045 -0.0012 -179.9988 179.9963 -0.0034 0.0002 -179.9995 0.0 179.9994 179.9976 -0.0029 -0.0014 179.9979 179.9982 -0.0024 -179.9963 0.005 0.002 -179.9967 179.9963 -0.0062 -0.0019 179.9956 0.0014 -179.998 -179.998 0.0026 179.9978 -59.6619 59.6573 63.4091 -176.2507 -56.9314 -63.4121 56.9281 176.2474 179.9993 -0.0006 -0.002 179.9981 0.0004 -179.9996 -179.9971 0.0029 179.9993 -0.0003 -0.0009 179.9995 0.001 -179.9994 -179.999 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9792 LenP2D= 30886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00830 0.01288 0.01330 0.01336 0.01338 0.01432 0.01557 0.01739 0.01775 0.01860 0.01917 0.01975 0.01975 0.02048 0.02076 0.02084 0.02096 0.02108 0.02112 0.02118 0.02122 0.02137 0.02146 0.02153 0.02161 0.02176 0.05345 0.05413 0.05605 0.05661 0.05804 0.10704 0.13507 0.13742 0.15312 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16013 0.16048 0.16164 0.18579 0.21584 0.22006 0.22340 0.22538 0.22616 0.23138 0.23548 0.24504 0.24882 0.24966 0.25001 0.25047 0.26275 0.28342 0.30924 0.33196 0.33280 0.33337 0.33500 0.33771 0.33824 0.34004 0.34171 0.34628 0.34909 0.34940 0.35089 0.35360 0.35540 0.35631 0.36785 0.39883 0.40734 0.40996 0.41639 0.41693 0.42961 0.43510 0.43704 0.44069 0.44230 0.45206 0.45609 0.46005 0.46260 0.46651 0.47740 0.49889 0.50881 0.56648 0.86676 RFO step: Lambda=-9.82456900D-07. 1 2 3 0.00148564 0.00000156 0.00000000 0.00000052 0.00000038 0.00000038 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 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 3.45585 2.67258 2.78837 2.39215 2.67848 2.64196 1.93777 2.68094 2.66775 1.93165 2.70349 2.67242 2.65917 2.67289 2.06204 2.67684 2.06681 2.69081 2.68754 2.66507 2.06914 2.06920 2.88396 2.09517 2.09519 2.65122 2.07044 2.66501 2.06076 2.65862 2.67329 2.06984 2.08810 2.08537 2.08535 2.06512 2.06046 2.22284 1.96388 2.09647 2.22975 2.00507 2.04837 2.01263 2.19074 2.07981 1.98727 2.18469 2.11122 2.08886 2.07273 2.12160 2.08283 2.10901 2.09134 2.03718 2.15899 2.08701 2.17073 2.16242 1.95003 2.10865 2.07912 2.09541 2.09499 2.08589 2.10230 1.87224 1.90275 1.90334 1.94357 1.94323 1.89795 2.07925 2.11041 2.09352 2.08175 2.08175 2.11968 2.06280 2.07955 2.14084 2.12961 2.07659 2.07699 1.91781 1.93482 1.93483 1.88905 1.88927 1.89683 2.04791 2.11223 2.12304 3.13684 -0.00423 -3.13677 -1.03011 1.03981 -3.14122 0.00011 0.00082 -3.14103 -0.00071 -3.14012 3.14039 0.00098 -3.14091 0.00050 -0.00032 3.14109 -0.00044 3.13898 -3.14101 -0.00158 0.00025 3.14133 -3.14110 -0.00001 -3.14132 0.00010 0.00000 3.14142 3.14105 -0.00015 0.00003 -3.14118 0.00000 3.14152 -3.14142 0.00010 -0.00002 -3.14143 3.14118 -0.00022 3.14119 -0.00024 -0.00023 3.14153 -3.14116 0.00041 0.00024 -3.14137 0.00001 3.14141 -3.14151 -0.00010 -3.14111 -1.05378 1.05446 1.06145 -3.13441 -1.02616 -1.05997 1.02737 3.13561 -3.14153 0.00003 -0.00009 3.14146 -0.00006 3.14158 3.14155 0.00000 -3.14148 0.00006 0.00014 -3.14150 -0.00013 3.14151 3.14141 -0.00013 0.00001 -0.00014 -0.00002 -0.00023 0.00006 0.00016 -0.00002 -0.00014 -0.00001 -0.00001 -0.00011 0.00002 0.00010 0.00013 -0.00005 0.00004 0.00004 -0.00004 -0.00004 0.00006 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00011 0.00007 0.00007 0.00003 0.00012 0.00000 0.00001 -0.00002 0.00005 0.00005 0.00005 -0.00005 0.00016 -0.00006 -0.00010 -0.00022 0.00012 0.00011 -0.00020 0.00022 -0.00002 -0.00012 0.00006 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00011 -0.00017 0.00006 0.00019 -0.00016 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00005 0.00005 -0.00010 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00007 0.00006 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00006 0.00006 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00012 0.00054 0.00004 -0.00001 0.00008 0.00001 -0.00031 -0.00013 0.00000 -0.00004 -0.00006 0.00006 0.00009 -0.00006 -0.00002 0.00007 -0.00020 0.00000 0.00000 0.00002 0.00000 -0.00006 -0.00003 -0.00003 -0.00006 0.00023 0.00016 0.00000 0.00027 -0.00033 0.00001 0.00002 0.00000 0.00000 0.00013 -0.00034 0.00038 0.00007 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-0.00011 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00020 -0.00044 -0.00036 0.00002 0.00025 -0.00006 0.00013 0.00031 -0.00004 -0.00013 0.00002 0.00012 0.00020 -0.00003 0.00016 0.00004 0.00015 -0.00006 0.00011 0.00003 0.00007 -0.00001 0.00004 0.00004 0.00033 -0.00005 0.00001 0.00002 0.00002 0.00032 0.00000 -0.00007 0.00015 0.00014 0.00000 0.00017 -0.00009 -0.00009 0.00018 -0.00025 -0.00016 0.00041 -0.00030 0.00025 0.00005 -0.00003 -0.00003 0.00006 -0.00003 0.00010 -0.00007 -0.00004 0.00004 0.00001 0.00007 -0.00022 0.00015 0.00026 -0.00004 -0.00022 -0.00001 0.00012 -0.00012 -0.00003 0.00011 -0.00008 -0.00018 0.00016 0.00017 -0.00010 -0.00013 0.00009 -0.00020 0.00022 -0.00002 0.00009 -0.00006 -0.00004 0.00000 -0.00003 0.00003 -0.00015 0.00003 0.00012 0.00030 -0.00005 -0.00002 0.00000 0.00002 -0.00025 0.00007 0.00002 -0.00009 -0.00066 -0.00067 0.00048 0.00035 0.00065 0.00017 0.00019 0.00003 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0.00005 0.00019 -0.00024 0.00008 -0.00005 -0.00002 0.00020 -0.00031 0.00011 0.00039 -0.00023 -0.00016 0.00000 -0.00005 0.00004 -0.00016 0.00003 0.00013 -0.00031 -0.00001 0.00002 0.00012 0.00010 0.00008 0.00022 -0.00009 -0.00013 -0.00009 0.00019 -0.00010 0.00027 0.00022 -0.00049 -0.00006 0.00008 -0.00002 -0.00021 0.00001 0.00002 0.00009 0.00009 0.00001 0.00032 -0.00012 -0.00019 -0.00022 -0.00015 0.00019 0.00014 0.00025 0.00013 0.00015 -0.00011 -0.00009 0.00093 -0.00123 0.00119 -0.00097 -0.00001 -0.00005 0.00016 0.00013 -0.00091 0.00123 -0.00109 0.00105 0.00006 -0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00005 0.00003 0.00006 0.00019 0.00017 0.00020 -0.00007 -0.00009 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 3.45553 2.67226 2.78846 2.39183 2.67849 2.64229 1.93772 2.68076 2.66792 1.93162 2.70333 2.67239 2.65935 2.67319 2.06195 2.67698 2.06692 2.69076 2.68748 2.66518 2.06919 2.06928 2.88388 2.09518 2.09520 2.65149 2.07061 2.66518 2.06079 2.65891 2.67328 2.06986 2.08804 2.08551 2.08549 2.06525 2.06030 2.22313 1.96385 2.09621 2.22922 2.00531 2.04866 2.01213 2.19126 2.07980 1.98698 2.18493 2.11127 2.08890 2.07293 2.12135 2.08291 2.10896 2.09132 2.03739 2.15868 2.08712 2.17112 2.16219 1.94987 2.10866 2.07907 2.09546 2.09484 2.08592 2.10243 1.87192 1.90274 1.90335 1.94369 1.94333 1.89803 2.07947 2.11032 2.09339 2.08166 2.08194 2.11958 2.06307 2.07977 2.14034 2.12954 2.07667 2.07697 1.91761 1.93483 1.93485 1.88914 1.88936 1.89684 2.04823 2.11211 2.12284 3.13661 -0.00437 -3.13658 -1.02996 1.04006 -3.14110 0.00026 0.00071 -3.14112 0.00022 -3.14135 3.14158 0.00002 -3.14092 0.00045 -0.00016 3.14122 -0.00135 3.14021 3.14109 -0.00053 0.00030 3.14132 -3.14107 -0.00005 -3.14134 0.00011 0.00000 3.14146 3.14102 -0.00016 0.00007 -3.14111 0.00003 3.14152 -3.14143 0.00007 -0.00004 -3.14142 3.14114 -0.00024 3.14117 -0.00025 -0.00021 3.14155 -3.14114 0.00039 0.00023 -3.14143 -0.00001 3.14137 -3.14150 -0.00012 -3.14107 -1.05376 1.05452 1.06163 -3.13424 -1.02596 -1.06003 1.02728 3.13555 -3.14153 0.00003 -0.00011 3.14145 -0.00006 3.14157 -3.14159 0.00004 -3.14149 0.00005 0.00013 -3.14151 -0.00012 3.14152 3.14143 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000060 0.005493 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.122970e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 19 20 17 7 14 11 6 11 21 10 11 26 7 8 9 12 22 13 23 15 16 13 24 25 19 27 28 17 29 18 30 20 20 31 32 33 34 35 1.8288 1.4143 1.4755 1.2659 1.4174 1.3981 1.0254 1.4187 1.4117 1.0222 1.4306 1.4142 1.4072 1.4144 1.0912 1.4165 1.0937 1.4239 1.4222 1.4103 1.0949 1.095 1.5261 1.1087 1.1087 1.403 1.0956 1.4103 1.0905 1.4069 1.4146 1.0953 1.105 1.1035 1.1035 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 6 6 11 10 10 11 4 4 7 2 2 6 6 6 12 7 7 13 5 5 15 3 3 4 8 8 13 9 9 12 2 2 2 19 19 27 10 10 17 10 10 18 1 1 15 16 16 20 14 14 14 32 32 33 17 17 18 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 14 11 21 21 11 26 26 7 8 8 6 9 9 12 22 22 13 23 23 15 16 16 4 5 5 13 24 24 12 25 25 19 27 28 27 28 28 17 29 29 18 30 30 15 20 20 20 31 31 32 33 34 33 34 34 18 35 35 118.0558 127.3592 112.5218 120.119 127.7551 114.882 117.363 115.3152 125.5201 119.1646 113.8621 125.1737 120.9642 119.6826 118.7588 121.5585 119.3374 120.8376 119.8249 116.722 123.701 119.577 124.3737 123.8975 111.7287 120.8169 119.1248 120.0584 120.0343 119.5126 120.4531 107.2713 109.0194 109.0532 111.3581 111.3389 108.7444 119.1322 120.9179 119.9499 119.2755 119.2757 121.4488 118.1896 119.1495 122.661 122.0175 118.9798 119.0027 109.8827 110.857 110.8576 108.2348 108.2472 108.6801 117.3368 121.0221 121.6411 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 7 7 7 11 11 21 21 6 6 21 21 11 11 26 26 10 10 26 26 4 4 8 8 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 5 5 16 16 5 5 15 15 8 8 24 24 2 2 2 27 27 27 28 28 28 10 10 29 29 10 10 30 30 1 1 15 15 16 16 31 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 14 14 14 6 6 6 6 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 6 9 19 27 28 7 8 7 8 3 5 3 5 15 16 15 16 3 4 3 4 2 9 2 9 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 17 29 17 29 18 30 18 30 9 25 9 25 32 33 34 32 33 34 32 33 34 1 20 1 20 20 31 20 31 18 35 18 35 17 35 17 179.7276 -0.2421 -179.724 -59.0207 59.5768 -179.9789 0.0061 0.0472 -179.9679 -0.0408 -179.9158 179.9314 0.0563 -179.9607 0.0288 -0.0184 179.9711 -0.0254 179.8503 180.0336 -0.0907 0.0141 179.9852 -179.9718 -0.0007 -179.9845 0.006 -0.0001 179.9904 179.9691 -0.0085 0.0015 -179.9762 0.0002 179.996 -179.99 0.0058 -0.0014 -179.9907 179.9765 -0.0128 179.977 -0.0138 -0.013 179.9962 -179.9754 0.0237 0.0139 -179.9871 0.0005 179.9898 -179.9952 -0.0059 -179.9726 -60.3774 60.4162 60.8164 -179.5884 -58.7948 -60.7315 58.8637 179.6573 -179.9963 0.0018 -0.0054 179.9926 -0.0036 179.9992 -180.0027 0.0002 -179.9937 0.0035 0.0083 -179.9945 -0.0073 179.9955 179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.350387 0.000000 6.895489 4.881066 0.000000 7.425082 2.622622 2.323510 0.000000 5.100018 4.669765 2.328341 2.361194 0.000000 8.821550 2.346896 2.901905 1.430448 3.726466 0.000000 9.776698 1.380816 4.317484 2.440600 4.785073 1.432082 0.000000 9.452029 3.634354 2.803909 2.499249 4.415924 1.395560 2.432228 0.000000 11.131978 2.467554 5.292657 3.731022 6.092194 2.458744 1.391095 2.820717 0.000000 3.994948 6.096321 2.912589 3.724134 1.426559 5.013248 6.164280 5.486476 7.434863 0.000000 6.450591 4.025890 1.217223 1.410192 1.427351 2.509653 3.770468 3.009015 4.960842 2.529573 0.000000 10.855265 4.159484 4.151675 3.765279 5.809287 2.423927 2.784483 1.403326 2.426885 6.888112 4.409944 0.000000 11.615942 3.715671 5.214200 4.240116 6.515953 2.812075 2.408618 2.428967 1.404379 7.738669 5.209288 1.391145 0.000000 10.485921 1.464835 6.343415 4.083957 6.034989 3.705272 2.438703 4.866941 2.885391 7.455996 5.481756 5.093767 4.288003 0.000000 2.687803 6.848265 4.307326 4.759614 2.415948 6.141865 7.148404 6.773846 8.483731 1.413002 3.767302 8.176215 8.930129 8.093177 0.000000 4.508128 6.963649 2.789896 4.399185 2.491627 5.465943 6.777700 5.590140 7.923120 1.407527 3.010219 6.940082 7.983374 8.389763 2.446547 0.000000 1.731229 8.225547 5.240924 6.048010 3.687090 7.388795 8.467711 7.887937 9.778687 2.404640 4.929425 9.288020 10.137723 9.483706 1.392602 2.776899 0.000000 3.988822 8.327427 4.126307 5.784461 3.750047 6.857811 8.171390 6.928546 9.313702 2.421816 4.402534 8.251709 9.339183 9.739611 2.810054 1.394198 2.396121 0.000000 9.979921 2.334488 6.917322 4.594836 6.081092 4.658661 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1.411712 2.523590 3.749867 3.087635 4.976611 2.541293 0.000000 11.046816 4.221439 4.300831 3.782664 5.860498 2.445729 2.811855 1.414433 2.448522 7.015898 4.495682 0.000000 11.698344 3.770788 5.357837 4.250335 6.526925 2.837273 2.437193 2.456293 1.416523 7.810114 5.274432 1.410295 0.000000 10.148435 1.475541 6.403158 4.082173 5.896211 3.746281 2.477977 4.927900 2.922832 7.286892 5.450403 5.154980 4.338166 0.000000 2.781490 6.607619 4.388573 4.713382 2.420113 6.108936 7.012667 6.861417 8.390189 1.423917 3.774711 8.265498 8.942901 7.811077 0.000000 4.637594 6.921959 2.904440 4.439077 2.504855 5.567438 6.821721 5.814278 8.034789 1.422183 3.072906 7.200921 8.195955 8.336947 2.459526 0.000000 1.828758 8.007436 5.360021 6.031836 3.707771 7.401039 8.372171 8.039058 9.735458 2.437403 4.969306 9.452941 10.218297 9.212833 1.402967 2.808921 0.000000 4.102524 8.271012 4.265008 5.832124 3.770176 6.977673 8.223794 7.192299 9.444758 2.443975 4.478428 8.564547 9.592407 9.661164 2.814663 1.410263 2.410071 0.000000 9.615545 2.417315 7.057543 4.708282 6.030979 4.788443 3.747930 6.109511 4.420067 7.320245 5.940334 6.535230 5.827230 1.526124 7.566028 8.535641 8.934617 9.760097 0.000000 2.798229 8.779596 5.353076 6.540734 4.272851 7.814481 8.942884 8.222979 10.244244 2.856032 5.294412 9.625332 10.547660 10.083142 2.465366 2.470927 1.406882 1.414643 9.968819 0.000000 7.241330 2.061038 3.261071 1.025422 2.471963 2.043017 2.446493 3.365848 3.852828 3.885479 2.108278 4.486896 4.683489 3.451966 4.627746 4.884989 6.013794 6.217480 3.832068 6.727401 0.000000 9.250912 4.545855 2.224267 2.769688 4.213817 2.162286 3.437458 1.091182 3.934991 5.142316 2.806821 2.192451 3.452118 5.875385 6.495612 5.113172 7.555845 6.438974 6.949291 7.573144 3.761967 0.000000 11.767326 2.790962 6.427324 4.586297 6.868892 3.464358 2.180408 3.937608 1.093709 8.272122 5.914307 3.437644 2.178026 2.615300 9.152882 8.986776 10.526179 10.392590 4.131751 11.122696 4.534089 5.028696 0.000000 11.718451 5.315824 4.742790 4.678723 6.586824 3.432903 3.906796 2.169583 3.441381 7.627191 5.182984 1.094944 2.175948 6.230107 8.945015 7.626580 10.054529 8.933775 7.625719 10.090141 5.468726 2.518589 4.342502 0.000000 12.793314 4.671132 6.377806 5.344874 7.620290 3.932248 3.427631 3.448936 2.175697 8.895229 6.356374 2.180193 1.094975 4.997370 10.037092 9.243378 11.308205 10.631996 6.520750 11.615774 5.752891 4.360804 2.499886 2.513704 0.000000 5.115020 4.095786 3.245170 2.430756 1.022187 3.842607 4.561120 4.866800 5.959532 2.068300 2.089092 6.194908 6.657394 5.334723 2.512790 3.378251 3.911654 4.512222 5.260448 4.758314 2.133313 4.823029 6.667354 7.033825 7.748098 0.000000 10.813971 2.114887 6.823891 4.584050 6.488899 4.073919 2.751331 5.111900 2.857874 7.881456 5.952796 5.158121 4.212349 1.108716 8.453508 8.878678 9.849632 10.216943 2.188783 10.684401 4.061698 6.102380 2.366448 6.189161 4.742747 5.981830 0.000000 10.812975 2.115327 6.830078 4.588586 6.492058 4.079698 2.755830 5.119077 2.862891 7.884072 5.957920 5.165601 4.218884 1.108727 8.454409 8.882331 9.850265 10.219930 2.188550 10.686019 4.064054 6.109828 2.369193 6.197065 4.748939 5.983570 1.802378 0.000000 2.890785 6.211032 4.913523 4.702913 2.645111 6.119717 6.825156 7.061139 8.229550 2.197979 4.054661 8.426949 8.942806 7.280653 1.095628 3.459531 2.168760 3.910126 6.853774 3.448568 4.379924 6.858924 8.889231 9.207126 10.034463 2.287565 7.953141 7.952949 0.000000 5.728013 6.762935 2.184324 4.171188 2.752176 5.091159 6.443325 5.099905 7.545594 2.174542 2.778095 6.437859 7.539276 8.223283 3.443957 1.090508 3.899395 2.186963 8.615695 3.461886 4.820936 4.280314 8.555066 6.757388 8.548576 3.753427 8.709083 8.713992 4.358545 0.000000 4.966471 9.071622 4.694336 6.547097 4.662318 7.573962 8.891642 7.601833 10.038186 3.432923 5.155642 8.919207 10.046794 10.496097 3.909975 2.164567 3.404606 1.095314 10.691544 2.168746 7.044698 6.739956 11.030651 9.163707 11.047982 5.486130 11.020238 11.023834 5.005434 2.510055 0.000000 10.528366 3.386573 8.144132 5.789754 7.127883 5.769585 4.611572 7.037095 5.048157 8.401912 7.040230 7.322236 6.462640 2.167266 8.590963 9.632709 9.942539 10.844498 1.104973 11.014748 4.932410 7.929664 4.540665 8.396295 7.024648 6.336782 2.532959 2.532129 7.829522 9.720666 11.785648 0.000000 9.063037 2.677361 6.911850 4.625613 5.710977 4.891905 4.025484 6.245665 4.846521 6.938488 5.754968 6.796742 6.210825 2.178543 7.099167 8.189824 8.443005 9.367432 1.103529 9.510750 3.702235 7.006118 4.680296 7.883681 6.966617 4.894598 3.107188 2.534255 6.352754 8.338230 10.321980 1.789372 0.000000 9.065237 2.677685 6.906888 4.622205 5.708585 4.887991 4.023062 6.240652 4.843945 6.936713 5.750832 6.791742 6.206852 2.178541 7.099234 8.187075 8.443390 9.365379 1.103517 9.510100 3.700756 7.000592 4.679017 7.878157 6.962726 4.893649 2.534110 3.107026 6.354073 8.334311 10.319354 1.789503 1.793206 0.000000 2.936141 9.866733 6.368526 7.631330 5.365307 8.895668 10.034452 9.265177 11.331458 3.948822 6.373131 10.659936 11.612118 11.159728 3.452840 3.464673 2.181347 2.194868 11.007221 1.092814 7.816954 8.576119 12.214479 11.085949 12.674581 5.827981 11.762536 11.763874 4.344234 4.371873 2.519144 12.040975 10.530940 10.530600 0.000000 0.5640516 0.1160363 0.0963579 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9769 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.02705207063 -1298.94594908827 0.081102982352 -1299.31058485007 -0.364635761794 -1299.32127237893 -0.010687528867 -1299.43711693034 -0.115844551402 -1299.44735586273 -0.010238932391 -1299.44817428402 -0.000818421296 -1299.44830756592 -0.000133281897 -1299.44831790869 -0.000010342766 -1299.44826203071 0.000055877980 -1299.44826207249 -0.000000041778 -1299.44826229007 -0.000000217582 -1299.44826243748 -0.000000147410 -1299.44826245431 -0.000000016833 -1299.44826245546 -0.000000001152 -1299.44826245557 -0.000000000105 -1299.44826245558 -0.000000000011 -1299.44826246 17 1.294846170246e+03 -6.077240457293e+03 1.969232885325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53310269e+00 1.45493838e+00 -8.44970006e-02 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 17 8 8 7 7 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 0.030900659 0.032310583 -0.000556372 0.005479739 0.009142667 -0.000221786 0.005157589 -0.063373793 0.002448586 -0.001744699 -0.003688315 0.000106879 -0.003319211 -0.007417714 0.000210535 0.007309182 0.011732067 -0.000310425 0.015386475 -0.009647403 0.000662873 0.009444509 -0.016912588 0.000808333 -0.005849586 0.000492675 -0.000138073 -0.016541730 0.010249762 -0.000666710 -0.003913484 0.070497136 -0.002701010 0.001240569 -0.008610265 0.000354398 -0.012774061 -0.002343351 -0.000149519 0.010201455 0.000755413 0.000159311 -0.003616953 -0.005067096 0.000131344 -0.010978328 -0.015773358 0.000355207 -0.014557400 -0.013634884 0.000197704 0.005308878 -0.005592805 0.000277776 -0.002543794 0.009737494 -0.000411371 0.006607439 -0.007380336 0.000383640 -0.001276363 -0.002270947 0.000086521 -0.003548678 0.004888569 -0.000248099 -0.004118194 0.004078641 -0.000234993 -0.000629945 -0.003787747 0.000124366 -0.004068761 -0.001637973 -0.000025416 -0.001392142 -0.000650275 -0.000000951 -0.004206650 0.002000704 -0.000787028 -0.004235614 0.002096693 0.000472684 -0.001861634 0.005235464 -0.000233988 0.002835061 0.005356975 -0.000151894 0.000584522 -0.002220942 0.000088561 -0.003874539 0.004074990 -0.000220031 0.000118132 -0.001268925 0.004198795 0.000282009 -0.001587128 -0.004092893 0.004195547 0.000216013 0.000083043 0.070497136 0.011662476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.46185086669 -1299.46190823549 -0.000057368793 -1299.46190768058 0.000000554910 -1299.46190846882 -0.000000788242 -1299.46190851041 -0.000000041594 -1299.46190852564 -0.000000015231 -1299.46190852612 -0.000000000472 -1299.46190852614 -0.000000000021 -1299.46190852613 0.000000000009 -1299.46190853 9 1.294043158294e+03 -6.047069231251e+03 1.954530164492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74383 1.22403 0.97455 1.01044 1.08676 0.93060 1.79500 1.79007 1.80252 0.22793 0.22832 0.22794 0.82441 0.76156 0.91373 0.81901 0.72767 0.98583 1.13229 0.85944 0.93593 0.91389 1.14679 0.97300 1.31924 0.37528 0.19130 0.48702 1.13249 0.85922 0.96990 0.86206 1.30597 1.01607 1.06816 0.44182 0.22184 0.40897 1.15906 0.83120 0.81712 0.74453 0.95757 0.99886 1.18329 0.13359 0.18150 0.48903 1.15909 0.83118 0.81766 0.75161 0.96112 0.97313 1.19576 0.15613 0.16583 0.49560 1.17433 0.81404 0.76114 0.32659 0.81305 0.94091 0.83690 -0.07000 -0.08759 0.20909 1.17439 0.81391 0.76792 0.32067 0.95072 0.75005 0.84775 -0.00342 -0.03581 0.21550 1.17435 0.81408 0.75220 0.54551 0.95241 0.90794 0.76632 0.06292 0.09897 0.23736 1.17431 0.81415 0.74702 0.52108 0.90686 0.93108 0.80306 0.08592 0.05856 0.28480 1.17441 0.81411 0.76856 0.29586 0.81137 0.95177 0.80171 -0.10016 -0.22317 0.19701 1.17445 0.81437 0.78981 0.13124 0.84667 0.85965 0.79195 0.14182 0.03446 0.15088 1.17439 0.81414 0.75210 0.53888 0.90772 0.93791 0.76590 -0.03865 0.13043 0.25202 1.17439 0.81415 0.75151 0.53849 0.93775 0.90240 0.76861 0.11800 -0.00182 0.24972 1.17443 0.81420 0.74800 0.60701 0.81788 0.79050 0.96902 0.09965 0.03387 0.17770 1.17429 0.81409 0.74306 0.54839 0.89979 0.92414 0.82071 0.07302 0.18986 0.25797 1.17433 0.81411 0.75118 0.55150 0.93546 0.92212 0.77325 0.04423 0.14591 0.23577 1.17452 0.81397 0.75298 0.62627 0.87302 0.82862 0.82706 -0.05586 -0.04898 0.24734 1.17442 0.81411 0.75686 0.53134 0.91813 0.93606 0.74687 -0.04101 0.10792 0.24680 1.17422 0.81433 0.72481 0.69241 0.91285 0.87178 0.93553 0.19951 0.13544 0.22847 1.17436 0.81414 0.75106 0.52545 0.94737 0.88728 0.78939 0.17318 -0.03675 0.23923 0.48612 0.18253 0.50596 0.18741 0.51650 0.23955 0.51553 0.25723 0.51579 0.25874 0.49917 0.20411 0.51430 0.27104 0.51431 0.27103 0.51191 0.24337 0.50462 0.18315 0.51469 0.25413 0.50694 0.27563 0.50862 0.26196 0.50863 0.26196 0.51137 0.23213 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 Cl O O N N 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 -0.074194 -0.334174 -0.286518 -0.495758 -0.507128 0.281557 0.198320 -0.312059 -0.326837 0.508517 0.264702 -0.234841 -0.253195 -0.232252 -0.445332 -0.347877 -0.038935 -0.191509 -0.689350 -0.264713 0.331353 0.306629 0.243955 0.227239 0.225474 0.296720 0.214659 0.214661 0.244720 0.312223 0.231182 0.217430 0.229418 0.229413 0.256501 0.00000 -1.65804110e+00 1.43838112e+00 -8.65537004e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2143 3.6560 -0.2200 5.5835 -116.9551 -113.5353 -130.6969 -17.3651 1.2356 -1.2738 3.4406 6.8605 -10.3011 -17.3651 1.2356 -1.2738 -274.1259 -36.4754 28.8837 -84.2294 -54.8205 7.2837 -43.3259 -9.5964 7.7020 1.9420 -10879.1304 -2326.4915 -162.9499 -742.6671 -47.9695 -278.6109 31.4102 -101.6495 42.1590 -2094.7800 -2041.0637 -461.3282 -5.8843 -21.5590 -75.4436 0 -1299.4619085 4.917E-9 7.704E-5 2.5580318,5.1005856,-7.6586174,-12.9105379,0.9186061,-0.9470525 C01 [X(C15H15Cl1N2O2)] -1.6580411 1.4383811 -0.0865537 @ 0.000005993 0.000002353 -0.000000576 0.000066367 -0.000102685 0.000018409 0.000123986 0.000238411 -0.000118310 -0.000147544 0.000165917 -0.000066224 0.000094653 0.000043538 -0.000062426 -0.000028286 -0.000013176 -0.000022241 0.000133907 0.000131836 -0.000006538 0.000086210 0.000038135 -0.000001082 -0.000020704 -0.000037596 0.000005719 -0.000040393 0.000058341 -0.000018432 0.000077845 -0.000342227 0.000296771 -0.000057000 -0.000046338 0.000002905 -0.000075169 -0.000013596 0.000001303 -0.000029887 -0.000012868 -0.000007186 -0.000106384 -0.000166506 0.000003732 -0.000155642 0.000046676 -0.000009483 0.000147760 0.000183342 -0.000000941 0.000080644 -0.000052997 0.000004913 -0.000016497 0.000001541 -0.000004213 -0.000107462 -0.000104378 0.000003013 0.000020995 -0.000016840 -0.000010792 -0.000056186 0.000013055 0.000001258 -0.000029514 0.000035409 -0.000003315 -0.000004894 -0.000016633 0.000001904 -0.000029057 0.000001211 -0.000000846 -0.000001859 -0.000013173 -0.000009499 -0.000011488 -0.000002459 -0.000003976 -0.000010804 0.000007427 0.000001405 -0.000016174 0.000064074 -0.000003166 -0.000012631 -0.000031109 0.000005186 0.000009730 -0.000006499 0.000001364 -0.000007026 -0.000034665 0.000001301 0.000035667 0.000003513 0.000041696 0.000036355 0.000000884 -0.000042859 0.000044492 -0.000021917 0.000001222 275.6256999999998 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295291 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4281.inp" -scrdir="/scratch/" chk=000295291-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 000295291 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000339 0.000084 0.013042 0.004173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.0339903503 238 552 238 76 76 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 35 35 35 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 0 275.6256999999998 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.101810 0.000000 7.094823 4.928903 0.000000 7.452020 2.608855 2.356987 0.000000 5.194220 4.532928 2.364033 2.325697 0.000000 8.861087 2.384083 2.973972 1.417392 3.698201 0.000000 9.676136 1.414270 4.377353 2.406207 4.695659 1.430629 0.000000 9.642809 3.693049 2.930913 2.517550 4.466687 1.414186 2.453261 0.000000 11.073274 2.504625 5.393339 3.716336 6.037924 2.469486 1.407173 2.843923 0.000000 4.112979 5.944804 2.987187 3.699564 1.418691 5.018232 6.094007 5.601840 7.414031 0.000000 6.555710 3.985937 1.265870 1.398065 1.411711 2.523589 3.749867 3.087636 4.976610 2.541293 0.000000 11.046816 4.221439 4.300832 3.782664 5.860498 2.445730 2.811855 1.414433 2.448521 7.015898 4.495683 0.000000 11.698345 3.770789 5.357838 4.250335 6.526926 2.837274 2.437193 2.456293 1.416523 7.810115 5.274432 1.410295 0.000000 10.148435 1.475541 6.403158 4.082174 5.896211 3.746281 2.477977 4.927900 2.922832 7.286892 5.450403 5.154980 4.338166 0.000000 2.781490 6.607619 4.388573 4.713382 2.420113 6.108935 7.012667 6.861417 8.390188 1.423917 3.774711 8.265498 8.942901 7.811077 0.000000 4.637594 6.921959 2.904439 4.439077 2.504854 5.567437 6.821721 5.814278 8.034788 1.422183 3.072906 7.200921 8.195956 8.336947 2.459525 0.000000 1.828758 8.007436 5.360021 6.031837 3.707772 7.401039 8.372172 8.039058 9.735458 2.437403 4.969306 9.452941 10.218298 9.212833 1.402967 2.808922 0.000000 4.102524 8.271011 4.265007 5.832124 3.770176 6.977672 8.223794 7.192299 9.444757 2.443975 4.478428 8.564547 9.592407 9.661164 2.814663 1.410263 2.410072 0.000000 9.615546 2.417315 7.057544 4.708282 6.030980 4.788444 3.747930 6.109512 4.420067 7.320246 5.940335 6.535230 5.827230 1.526124 7.566029 8.535641 8.934618 9.760098 0.000000 2.798228 8.779595 5.353075 6.540734 4.272850 7.814480 8.942884 8.222979 10.244243 2.856031 5.294412 9.625332 10.547660 10.083141 2.465366 2.470927 1.406881 1.414643 9.968819 0.000000 7.241330 2.061037 3.261071 1.025422 2.471963 2.043016 2.446493 3.365848 3.852827 3.885479 2.108278 4.486895 4.683489 3.451967 4.627746 4.884988 6.013795 6.217480 3.832069 6.727400 0.000000 9.250913 4.545855 2.224267 2.769688 4.213817 2.162286 3.437459 1.091183 3.934991 5.142317 2.806821 2.192451 3.452118 5.875386 6.495612 5.113172 7.555845 6.438973 6.949291 7.573144 3.761967 0.000000 11.767327 2.790963 6.427325 4.586297 6.868892 3.464358 2.180407 3.937608 1.093709 8.272123 5.914307 3.437644 2.178025 2.615300 9.152882 8.986775 10.526180 10.392590 4.131751 11.122695 4.534089 5.028696 0.000000 11.718451 5.315825 4.742790 4.678723 6.586824 3.432904 3.906797 2.169583 3.441381 7.627192 5.182984 1.094944 2.175949 6.230107 8.945014 7.626579 10.054530 8.933775 7.625720 10.090141 5.468726 2.518589 4.342502 0.000000 12.793315 4.671133 6.377807 5.344874 7.620291 3.932249 3.427631 3.448937 2.175697 8.895230 6.356374 2.180194 1.094975 4.997370 10.037092 9.243378 11.308206 10.631996 6.520750 11.615774 5.752891 4.360805 2.499886 2.513705 0.000000 5.115021 4.095785 3.245170 2.430756 1.022187 3.842606 4.561120 4.866800 5.959531 2.068300 2.089092 6.194907 6.657394 5.334723 2.512790 3.378251 3.911655 4.512222 5.260448 4.758314 2.133312 4.823029 6.667354 7.033825 7.748098 0.000000 10.813972 2.114888 6.823891 4.584051 6.488899 4.073919 2.751330 5.111900 2.857874 7.881456 5.952796 5.158121 4.212349 1.108716 8.453509 8.878678 9.849633 10.216943 2.188784 10.684400 4.061698 6.102380 2.366448 6.189161 4.742747 5.981830 0.000000 10.812976 2.115327 6.830078 4.588587 6.492058 4.079699 2.755829 5.119078 2.862892 7.884072 5.957920 5.165601 4.218884 1.108727 8.454409 8.882331 9.850266 10.219930 2.188550 10.686019 4.064054 6.109828 2.369193 6.197066 4.748939 5.983570 1.802378 0.000000 2.890785 6.211031 4.913522 4.702914 2.645111 6.119716 6.825157 7.061139 8.229550 2.197978 4.054660 8.426949 8.942806 7.280653 1.095628 3.459530 2.168760 3.910126 6.853774 3.448567 4.379924 6.858924 8.889231 9.207126 10.034464 2.287566 7.953142 7.952949 0.000000 5.728014 6.762934 2.184323 4.171188 2.752176 5.091158 6.443325 5.099904 7.545594 2.174543 2.778095 6.437859 7.539276 8.223283 3.443957 1.090509 3.899396 2.186963 8.615696 3.461886 4.820936 4.280313 8.555065 6.757388 8.548576 3.753428 8.709083 8.713992 4.358545 0.000000 4.966470 9.071622 4.694336 6.547097 4.662318 7.573961 8.891643 7.601833 10.038186 3.432923 5.155643 8.919207 10.046795 10.496097 3.909975 2.164568 3.404606 1.095314 10.691545 2.168746 7.044699 6.739956 11.030651 9.163707 11.047983 5.486131 11.020238 11.023835 5.005434 2.510056 0.000000 10.528367 3.386573 8.144133 5.789755 7.127883 5.769586 4.611571 7.037095 5.048157 8.401912 7.040230 7.322235 6.462640 2.167266 8.590963 9.632708 9.942539 10.844498 1.104972 11.014747 4.932409 7.929664 4.540665 8.396295 7.024648 6.336781 2.532959 2.532129 7.829522 9.720666 11.785648 0.000000 9.063037 2.677361 6.911850 4.625613 5.710977 4.891905 4.025483 6.245665 4.846521 6.938488 5.754967 6.796742 6.210825 2.178543 7.099167 8.189823 8.443005 9.367431 1.103529 9.510749 3.702235 7.006118 4.680296 7.883682 6.966617 4.894597 3.107189 2.534255 6.352753 8.338230 10.321980 1.789372 0.000000 9.065238 2.677685 6.906887 4.622205 5.708585 4.887991 4.023062 6.240652 4.843945 6.936713 5.750831 6.791741 6.206852 2.178541 7.099234 8.187074 8.443390 9.365379 1.103518 9.510099 3.700756 7.000592 4.679017 7.878157 6.962726 4.893648 2.534111 3.107026 6.354073 8.334310 10.319354 1.789503 1.793206 0.000000 2.936141 9.866733 6.368526 7.631330 5.365307 8.895668 10.034452 9.265178 11.331458 3.948822 6.373132 10.659937 11.612119 11.159729 3.452840 3.464673 2.181347 2.194869 11.007221 1.092815 7.816954 8.576120 12.214480 11.085949 12.674581 5.827982 11.762536 11.763875 4.344234 4.371874 2.519144 12.040975 10.530940 10.530600 0.000000 C15H15ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:19,14,12,13,18,20,16,8,9,15,17,10,6,7,11,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35ClOO1NNC3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s6;s7;s5;s3s4s5;s8;s9s12;s2;s10;s10;s1s15;s16;s14;s17s18;s4;s8;s9;s12;s13;s5;s14;s14;s15;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5640516 0.1160363 0.0963579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 9769 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1299.05863351090 -1298.91442657820 0.144206932703 -1299.31544025172 -0.401013673525 -1299.35173849314 -0.036298241420 -1299.44696683385 -0.095228340709 -1299.46069973824 -0.013732904390 -1299.46173898616 -0.001039247917 -1299.46188969682 -0.000150710663 -1299.46190315135 -0.000013454533 -1299.46195461653 -0.000051465177 -1299.46195408454 0.000000531996 -1299.46195492488 -0.000000840344 -1299.46195495770 -0.000000032816 -1299.46195499879 -0.000000041097 -1299.46195500086 -0.000000002066 -1299.46195500099 -0.000000000135 -1299.46195500103 -0.000000000030 -1299.46195500 17 1.294042792812e+03 -6.047068280814e+03 1.954529542651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295831. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.69D+02 1.82D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.49D+02 2.44D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.01D-01 8.54D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.83D-04 2.82D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.22D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 9.08D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.81D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.749 -15.644 222.419 -0.035 -0.076 83.556 531.560 -27.531 444.537 -0.055 -0.284 125.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2478.800S 2018-04-23T01:37:06.000+02:00 -100.70096 -18.80767 -18.74213 -14.05182 -14.04439 -10.04310 -9.97261 -9.97070 -9.96878 -9.96842 -9.95670 -9.92222 -9.91592 -9.91396 -9.91222 -9.90983 -9.90628 -9.90444 -9.90188 -9.90040 -9.18000 -7.00572 -6.99203 -6.99175 -0.98216 -0.97215 -0.88136 -0.86238 -0.80525 -0.77487 -0.75458 -0.71976 -0.69903 -0.67735 -0.66944 -0.66209 -0.60698 -0.59586 -0.57021 -0.55702 -0.54375 -0.52460 -0.50869 -0.50147 -0.48311 -0.46605 -0.44606 -0.44529 -0.41961 -0.41239 -0.41073 -0.40936 -0.39744 -0.39101 -0.38460 -0.36998 -0.36904 -0.36472 -0.36230 -0.35304 -0.33740 -0.33592 -0.33425 -0.32081 -0.31490 -0.30592 -0.29838 -0.28259 -0.27594 -0.26787 -0.26548 -0.22400 -0.22144 -0.21637 -0.20402 -0.18389 -0.05524 -0.04537 -0.03155 -0.02600 -0.01597 0.01483 0.01959 0.03961 0.07049 0.08131 0.09598 0.10003 0.10473 0.11048 0.11259 0.13093 0.13409 0.13920 0.14125 0.14770 0.14876 0.15334 0.16180 0.16465 0.17093 0.17462 0.17978 0.18622 0.20161 0.20288 0.22780 0.23078 0.23897 0.24392 0.25144 0.25407 0.25689 0.26725 0.27511 0.27776 0.27921 0.28808 0.29312 0.29822 0.29972 0.30570 0.30772 0.32370 0.32476 0.33721 0.34834 0.35366 0.35486 0.35779 0.36895 0.37178 0.37212 0.37655 0.38713 0.39300 0.39679 0.39984 0.40576 0.40921 0.41170 0.41338 0.42066 0.42605 0.43904 0.44420 0.45566 0.46925 0.47461 0.48752 0.49837 0.50616 0.51658 0.52097 0.55347 0.55808 0.58156 0.60690 0.60697 0.60814 0.61565 0.61854 0.62713 0.63448 0.66135 0.66469 0.67904 0.69311 0.70216 0.71481 0.76573 0.77145 0.78202 0.80694 0.81575 0.82378 0.83263 0.85952 0.86895 0.89191 0.90361 0.90772 0.92423 0.93565 0.95758 0.96264 0.97698 1.00325 1.01089 1.02264 1.02820 1.03926 1.05322 1.05841 1.06524 1.07787 1.10325 1.11355 1.14772 1.16787 1.17920 1.18720 1.25373 1.26350 1.26960 1.29053 1.33713 1.37985 1.42301 1.46031 1.49601 1.51832 1.72833 1.78507 5.87671 5.90933 5.91179 8.80873 22.25325 22.30788 22.40534 22.48652 22.52205 22.54859 22.55553 22.58679 22.61055 22.63534 22.66522 22.67282 22.67952 22.76507 22.77694 31.46875 31.52304 41.54912 41.55123 217.71034 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 Cl O O N N 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 -0.074209 -0.334178 -0.286453 -0.495714 -0.507039 0.281488 0.198288 -0.311995 -0.326842 0.508391 0.264512 -0.234804 -0.253171 -0.232207 -0.445341 -0.347833 -0.038914 -0.191505 -0.689307 -0.264689 0.331331 0.306639 0.243947 0.227240 0.225481 0.296710 0.214650 0.214640 0.244735 0.312233 0.231190 0.217417 0.229406 0.229401 0.256502 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 Cl O O N N C C C C C C C C C C C C C C C -0.074209 -0.334178 -0.286453 -0.164383 -0.210329 0.281488 0.198288 -0.005356 -0.082895 0.508391 0.264512 -0.007564 -0.027690 0.197083 -0.200606 -0.035599 -0.038914 0.039685 -0.013084 -0.008187 0.00000 1.60848843e+00 1.49612073e+00 1.18535919e-03 3.30749008e+02 -1.56441272e+01 2.22419162e+02 -3.50709606e-02 -7.57664212e-02 8.35564538e+01 -0.0020 -0.0018 -0.0007 2.1953 2.8883 7.9083 18.1994 33.0818 46.4670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1429 33.0099 46.4655 61.7017 76.0537 86.0295 108.5520 112.4596 161.5401 182.0203 198.2316 205.5731 231.8763 247.1805 258.4082 296.7576 306.2293 332.4625 364.0656 410.5824 436.4094 445.7873 477.7471 498.2823 517.0678 558.3702 577.2416 590.9520 632.0999 673.6040 679.5604 688.6973 703.7427 732.2955 751.4771 757.4182 777.6936 786.5087 819.2123 824.7463 854.8211 855.6809 890.9386 908.7392 909.2877 935.8712 977.1031 983.1315 991.1147 1008.2277 1040.1117 1042.2439 1072.3881 1096.7039 1106.3580 1116.6165 1139.0037 1173.4123 1176.8464 1185.9891 1190.8535 1250.4204 1261.4693 1262.1895 1303.1384 1312.2744 1363.6840 1368.3477 1394.3090 1401.2458 1413.2108 1440.8344 1464.1141 1472.9511 1475.0551 1481.8653 1494.4133 1509.9906 1524.0993 1584.5250 1605.9771 1611.6561 1615.6322 1649.9713 2964.3953 2996.4592 3023.3948 3094.3301 3103.8426 3136.8804 3142.1276 3145.9761 3153.5753 3169.6514 3180.7094 3197.1143 3201.3980 3483.2063 3529.2670 5.5041 5.2205 5.6474 4.4256 5.5675 3.6901 4.8723 2.0976 7.5214 5.5242 4.6084 5.1459 3.3183 1.1802 6.6798 4.1212 8.2168 3.7717 6.1791 8.6223 2.8433 2.8335 5.1147 1.6003 7.1350 3.8727 3.7204 6.3835 6.7345 7.2741 1.7581 1.6987 4.6144 4.0646 1.2662 4.9473 6.1771 1.3079 5.9440 1.1071 1.6024 1.3521 5.9146 1.3652 3.2205 1.3461 5.8880 1.2938 1.3063 7.0120 2.9098 2.0850 1.9689 1.5789 2.2466 2.0949 1.4384 1.0659 1.1230 2.0600 2.9267 1.8811 1.1396 1.6817 1.5946 1.8591 1.8936 2.2956 2.3446 1.8055 3.7138 2.4924 1.0405 1.7002 2.5886 1.1948 1.2088 2.2110 2.5082 5.1771 5.7830 6.7629 6.2453 3.8488 1.0557 1.0361 1.1078 1.0988 1.1017 1.0857 1.0922 1.0891 1.0914 1.0980 1.0954 1.0950 1.0952 1.0762 1.0760 0.0011 0.0034 0.0072 0.0099 0.0190 0.0161 0.0338 0.0156 0.1156 0.1078 0.1067 0.1281 0.1051 0.0425 0.2628 0.2138 0.4540 0.2456 0.4825 0.8564 0.3190 0.3318 0.6878 0.2341 1.1239 0.7114 0.7304 1.3135 1.5854 1.9446 0.4784 0.4747 1.3465 1.2842 0.4213 1.6722 2.2011 0.4767 2.3503 0.4437 0.6899 0.5833 2.7661 0.6642 1.5688 0.6946 3.3121 0.7368 0.7561 4.1996 1.8547 1.3344 1.3341 1.1189 1.6202 1.5390 1.0994 0.8647 0.9164 1.7072 2.4453 1.7329 1.0685 1.5785 1.5954 1.8863 2.0747 2.5324 2.6856 2.0887 4.3700 3.0485 1.3142 2.1733 3.3184 1.5459 1.5905 2.9703 3.4328 7.6583 8.7879 10.3497 9.6047 6.1735 5.4658 5.4813 5.9663 6.1987 6.2532 6.2942 6.3532 6.3506 6.3952 6.4997 6.5295 6.5944 6.6136 7.6934 7.8964 0.1290 0.1798 0.1741 0.2249 8.6221 1.5170 2.0798 4.7083 2.3223 1.3888 1.4113 4.9526 2.0274 1.0880 2.0655 0.7064 7.3020 2.4814 4.1486 6.4365 5.8873 5.5282 1.0857 16.0967 22.6950 2.8424 3.8641 4.7592 0.7516 14.6954 4.7578 80.7371 49.7936 12.8198 137.0634 15.6667 2.0051 54.2651 21.1003 0.7011 44.3218 9.7585 11.4555 4.5422 37.1256 7.2529 17.3632 2.8901 5.4094 34.9693 64.6292 35.5395 23.8455 18.9558 53.7088 35.6689 4.5150 8.1161 28.2444 253.0364 137.2901 83.0716 0.0660 94.2984 126.4362 10.6180 37.1254 170.3413 56.8662 38.7764 41.9816 237.7651 13.1473 71.4479 323.9047 3.6607 6.8528 808.1376 329.9530 166.4759 13.3343 172.9865 52.3807 90.4832 45.4576 18.6681 29.2222 30.4295 36.6059 0.7225 8.8303 8.9505 24.9654 21.2378 2.5507 7.4995 9.6067 76.8857 14.3444 17 8 8 7 7 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 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.22 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