Gaussian 09 GINC-KIMIK2023 CBGUSER 000222645 EM64L-G09RevD.01 4-Dec-2017 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 305.6284999999998 0 1 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2456.inp" -scrdir="/scratch/" chk=000222645.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 000222645 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 17 18 18 20 21 19 8 10 13 22 36 22 9 13 27 8 11 14 12 15 16 13 23 24 19 26 18 25 28 29 30 20 31 21 32 20 21 22 19 33 34 35 1.7263 1.4009 1.4329 1.2071 1.3819 0.9948 1.2116 1.4269 1.421 1.0231 1.4159 1.4002 1.4859 1.3974 1.4155 1.4069 1.534 1.1041 1.1118 1.3981 1.0909 1.3982 1.0873 1.0959 1.1003 1.1099 1.3897 1.0874 1.3919 1.0963 1.4073 1.4052 1.4702 1.3955 1.0894 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 22 9 9 13 8 8 11 2 2 7 6 6 15 2 2 2 13 13 23 7 7 19 8 8 18 3 3 6 7 7 7 28 28 29 9 9 20 9 9 21 20 20 21 12 12 19 1 1 11 15 15 17 16 16 17 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 10 36 13 27 27 11 14 14 7 12 12 15 16 16 13 23 24 23 24 24 19 26 26 18 25 25 6 10 10 28 29 30 29 30 30 20 31 31 21 32 32 21 22 22 19 33 33 11 18 18 17 34 34 17 35 35 5 17 17 116.4403 111.9898 126.0419 115.2044 118.7537 117.5352 120.4897 121.9751 115.4374 121.6305 122.6883 117.0152 122.5886 120.3961 109.5244 111.6136 101.6926 112.5359 110.8561 110.1112 119.5552 120.1904 120.2526 119.0093 120.7449 120.2388 122.6492 125.0307 112.3144 113.2709 111.2432 110.3602 107.917 107.465 106.2648 119.5014 120.9361 119.5625 119.5158 120.5655 119.9186 119.9391 118.3652 121.6957 118.6419 120.5795 120.7778 118.6698 118.7642 122.566 120.2574 120.4088 119.3338 120.3901 120.1817 119.4283 118.8224 111.7579 129.4196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 36 36 13 13 27 27 9 9 27 27 11 11 14 14 8 8 14 14 8 8 8 11 11 11 2 2 7 7 6 6 16 16 6 6 15 15 2 2 23 23 24 24 7 7 26 26 8 8 25 25 9 9 31 31 9 9 32 32 21 21 22 22 20 20 22 22 20 20 21 21 12 12 33 33 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 10 10 10 22 22 9 9 9 9 13 13 13 13 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 7 12 13 23 24 5 17 15 16 15 16 3 10 3 10 2 12 2 12 19 26 19 26 28 29 30 28 29 30 18 25 18 25 20 31 20 31 21 32 21 32 3 6 3 6 3 6 1 18 1 18 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 4 5 4 5 1 11 1 11 -130.9156 54.6132 82.1404 -43.162 -160.5284 0.0495 -179.9653 179.4376 -0.5849 -0.5881 179.3894 -0.1431 -179.3122 179.8834 0.7143 -173.7327 0.6738 6.2584 -179.3352 -0.7247 179.7691 179.2844 -0.2218 164.945 -73.287 44.4094 -15.0644 106.7037 -135.6 173.8913 -5.1434 -0.1749 -179.2096 -179.9964 0.0044 0.0257 -179.9735 -179.9976 -0.0586 -0.0209 179.9182 3.7559 -177.0985 128.5248 -52.3296 -107.6638 71.4818 -179.6094 0.3124 -0.1036 179.8182 -0.2661 -179.9525 178.7735 -0.9129 0.0008 179.9976 -180.0 -0.0032 -0.0104 179.978 -179.9498 0.0385 -0.0318 179.9714 179.9853 -0.0115 0.0367 -179.9517 -179.981 0.0305 179.9914 -0.0253 0.0089 179.9922 -179.8775 0.2007 -0.1918 179.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 10747 LenP2D= 33847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00441 0.00705 0.01096 0.01163 0.01366 0.01434 0.01564 0.01744 0.01795 0.01917 0.01931 0.01964 0.02042 0.02050 0.02081 0.02097 0.02101 0.02111 0.02120 0.02125 0.02127 0.02137 0.02140 0.02203 0.02281 0.02557 0.03681 0.05721 0.06099 0.06976 0.07248 0.07426 0.11683 0.14590 0.15427 0.15720 0.15944 0.15965 0.16000 0.16000 0.16005 0.16015 0.16019 0.16032 0.16121 0.16406 0.18641 0.21961 0.22210 0.22894 0.23053 0.23219 0.23763 0.24051 0.24374 0.24861 0.24959 0.25014 0.25066 0.25221 0.25819 0.27609 0.28889 0.29888 0.31633 0.32643 0.32861 0.33046 0.33544 0.33655 0.33878 0.34196 0.34221 0.34236 0.34766 0.34905 0.34990 0.35205 0.35733 0.36895 0.38004 0.40634 0.41283 0.41571 0.42058 0.42238 0.43874 0.44077 0.44408 0.44961 0.45609 0.46029 0.46210 0.46736 0.48044 0.48626 0.50009 0.53302 0.54894 0.87387 0.99947 RFO step: Lambda=-2.60554778D-08. 1 2 0.00138046 0.00000093 0.00000058 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.45250 2.67193 2.73573 2.37586 2.65523 1.87921 2.37413 2.68800 2.64465 1.93569 2.69304 2.66923 2.86018 2.66931 2.69075 2.68761 2.93257 2.10114 2.08724 2.66407 2.06780 2.67312 2.06735 2.08388 2.08875 2.08843 2.64969 2.07416 2.65902 2.06130 2.68311 2.68004 2.80246 2.65186 2.06620 2.06847 2.06626 2.06744 1.89639 2.24485 2.00679 2.03133 2.05812 2.10008 2.12495 1.99462 2.16881 2.11967 2.04516 2.14572 2.09231 1.97115 1.94020 1.82055 1.94011 1.89325 1.89265 2.09967 2.08686 2.09666 2.09300 2.12323 2.06674 2.17930 2.14332 1.95982 1.93913 1.93961 1.93276 1.89617 1.89716 1.85650 2.09957 2.09417 2.08945 2.08189 2.08754 2.11374 2.08348 2.06276 2.13695 2.07041 2.10364 2.10912 2.07653 2.08117 2.12547 2.09702 2.11317 2.07300 2.11211 2.09278 2.07830 2.12054 1.96584 2.19681 -3.13219 0.02349 1.25320 -0.94147 -2.97772 0.00045 -3.14112 3.10273 -0.04100 -0.01536 3.12410 0.05416 -3.04685 -3.11121 0.07097 -3.12151 0.00643 0.02844 -3.12680 -0.00093 -3.13934 3.13218 -0.00624 3.13557 -1.03404 1.02541 0.00267 2.11624 -2.10750 3.12045 -0.04358 -0.00609 3.11307 3.13896 -0.00371 -0.00057 3.13994 -3.14004 -0.00221 -0.00063 3.13720 0.39582 -2.78538 2.59054 -0.59066 -1.61325 1.48873 -3.14015 -0.00502 -0.00175 3.13338 0.00012 3.13547 -3.11976 0.01558 0.00126 -3.14115 -3.13926 0.00152 0.00115 3.14090 -3.13662 0.00313 -0.00075 -3.14154 -3.14105 0.00134 -0.00047 -3.14023 3.13977 0.00002 3.13986 -0.00170 -0.00040 3.14122 3.14052 0.00541 0.00519 -3.12992 0.00001 0.00002 0.00000 0.00006 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00002 0.00005 0.00006 0.00003 0.00002 0.00004 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 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-0.00002 -0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00010 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00001 0.00006 -0.00007 0.00000 0.00010 0.00003 -0.00006 -0.00015 0.00009 -0.00001 -0.00005 0.00007 -0.00002 -0.00001 -0.00003 0.00004 -0.00005 0.00005 -0.00001 -0.00001 -0.00004 -0.00008 -0.00003 0.00011 0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00010 0.00006 0.00004 0.00029 0.00058 -0.00037 -0.00028 -0.00024 0.00001 -0.00002 -0.00127 -0.00130 -0.00103 -0.00105 0.00019 0.00026 -0.00006 0.00001 0.00024 -0.00004 0.00023 -0.00005 0.00003 0.00006 0.00005 0.00008 -0.00086 -0.00093 -0.00094 -0.00088 -0.00095 -0.00095 -0.00030 -0.00036 0.00001 -0.00005 -0.00015 -0.00023 -0.00013 -0.00020 0.00017 0.00036 0.00014 0.00033 -0.00056 -0.00063 -0.00056 -0.00063 -0.00060 -0.00067 -0.00009 -0.00001 -0.00011 -0.00004 0.00001 -0.00001 0.00007 0.00006 0.00003 -0.00003 0.00011 0.00004 -0.00006 -0.00005 -0.00025 -0.00025 0.00005 0.00011 0.00004 0.00011 -0.00004 -0.00004 -0.00003 -0.00003 -0.00010 -0.00013 -0.00010 -0.00014 0.00006 -0.00001 0.00008 0.00001 3.45258 2.67199 2.73566 2.37595 2.65525 1.87923 2.37419 2.68795 2.64460 1.93571 2.69306 2.66921 2.86018 2.66929 2.69074 2.68761 2.93256 2.10119 2.08722 2.66404 2.06779 2.67309 2.06733 2.08387 2.08877 2.08840 2.64966 2.07415 2.65900 2.06130 2.68312 2.68002 2.80236 2.65183 2.06620 2.06847 2.06626 2.06747 1.89629 2.24483 2.00683 2.03130 2.05812 2.10004 2.12499 1.99457 2.16884 2.11969 2.04522 2.14565 2.09231 1.97126 1.94023 1.82049 1.93997 1.89334 1.89263 2.09961 2.08693 2.09664 2.09300 2.12320 2.06678 2.17925 2.14337 1.95981 1.93912 1.93957 1.93268 1.89614 1.89727 1.85656 2.09957 2.09414 2.08947 2.08189 2.08754 2.11376 2.08349 2.06279 2.13690 2.07038 2.10364 2.10914 2.07650 2.08112 2.12554 2.09700 2.11319 2.07300 2.11211 2.09277 2.07831 2.12043 1.96590 2.19685 -3.13190 0.02407 1.25284 -0.94175 -2.97796 0.00046 -3.14114 3.10145 -0.04230 -0.01639 3.12304 0.05435 -3.04659 -3.11127 0.07097 -3.12127 0.00640 0.02867 -3.12685 -0.00089 -3.13928 3.13223 -0.00616 3.13472 -1.03497 1.02447 0.00180 2.11529 -2.10845 3.12015 -0.04394 -0.00608 3.11302 3.13880 -0.00394 -0.00070 3.13974 -3.13987 -0.00185 -0.00049 3.13753 0.39526 -2.78602 2.58998 -0.59129 -1.61385 1.48806 -3.14024 -0.00503 -0.00186 3.13334 0.00013 3.13546 -3.11969 0.01564 0.00130 -3.14118 -3.13915 0.00156 0.00110 3.14084 -3.13687 0.00288 -0.00070 -3.14143 -3.14101 0.00145 -0.00051 -3.14027 3.13974 -0.00002 3.13976 -0.00184 -0.00050 3.14108 3.14058 0.00540 0.00528 -3.12991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.005943 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.706884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 17 18 18 20 21 19 8 10 13 22 36 22 9 13 27 8 11 14 12 15 16 13 23 24 19 26 18 25 28 29 30 20 31 21 32 20 21 22 19 33 34 35 1.827 1.4139 1.4477 1.2573 1.4051 0.9944 1.2563 1.4224 1.3995 1.0243 1.4251 1.4125 1.5135 1.4125 1.4239 1.4222 1.5519 1.1119 1.1045 1.4098 1.0942 1.4146 1.094 1.1027 1.1053 1.1051 1.4022 1.0976 1.4071 1.0908 1.4198 1.4182 1.483 1.4033 1.0934 1.0946 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 22 9 9 13 8 8 11 2 2 7 6 6 15 2 2 2 13 13 23 7 7 19 8 8 18 3 3 6 7 7 7 28 28 29 9 9 20 9 9 21 20 20 21 12 12 19 1 1 11 15 15 17 16 16 17 4 4 5 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 22 22 22 10 36 13 27 27 11 14 14 7 12 12 15 16 16 13 23 24 23 24 24 19 26 26 18 25 25 6 10 10 28 29 30 29 30 30 20 31 31 21 32 32 21 22 22 19 33 33 11 18 18 17 34 34 17 35 35 5 17 17 118.4554 108.6553 128.6201 114.9808 116.3865 117.9214 120.3259 121.7509 114.2832 124.2635 121.4482 117.1788 122.9407 119.8804 112.9388 111.1653 104.3098 111.1602 108.4754 108.4406 120.3021 119.5681 120.1295 119.9203 121.6521 118.4155 124.8646 122.8032 112.2896 111.104 111.1315 110.739 108.6424 108.6992 106.3697 120.2963 119.9871 119.7166 119.2837 119.6075 121.1085 119.3744 118.1874 122.4382 118.6259 120.5296 120.8435 118.9762 119.2424 121.7804 120.1502 121.0756 118.7742 121.0149 119.9072 119.0778 121.4978 112.6342 125.8681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 36 36 13 13 27 27 9 9 27 27 11 11 14 14 8 8 14 14 8 8 8 11 11 11 2 2 7 7 6 6 16 16 6 6 15 15 2 2 23 23 24 24 7 7 26 26 8 8 25 25 9 9 31 31 9 9 32 32 21 21 22 22 20 20 22 22 20 20 21 21 12 12 33 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 8 8 10 10 10 22 22 9 9 9 9 13 13 13 13 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 7 12 13 23 24 5 17 15 16 15 16 3 10 3 10 2 12 2 12 19 26 19 26 28 29 30 28 29 30 18 25 18 25 20 31 20 31 21 32 21 32 3 6 3 6 3 6 1 18 1 18 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 4 5 4 5 1 11 1 -179.4615 1.3459 71.8033 -53.9422 -170.6106 0.0259 -179.9727 177.7732 -2.3489 -0.8803 178.9976 3.1034 -174.5715 -178.2591 4.066 -178.8494 0.3685 1.6297 -179.1524 -0.0531 -179.8711 179.4606 -0.3574 179.6552 -59.2462 58.7514 0.153 121.2517 -120.7507 178.7885 -2.4967 -0.3489 178.3659 179.8491 -0.2126 -0.0328 179.9056 -179.9109 -0.1267 -0.0362 179.7481 22.6789 -159.5908 148.4272 -33.8425 -92.4324 85.2979 -179.9175 -0.2878 -0.1005 179.5292 0.0069 179.649 -178.7492 0.8928 0.0723 -179.9744 -179.8662 0.0871 0.066 179.9601 -179.7149 0.1791 -0.0428 -179.9971 -179.9689 0.0767 -0.0271 -179.9219 179.8958 0.001 179.9007 -0.0977 -0.023 179.9786 179.9385 0.3098 0.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.866060 0.000000 6.863550 2.730982 0.000000 12.280443 9.458327 6.813395 0.000000 13.181911 10.025578 7.635834 2.234287 0.000000 8.113084 3.689608 2.308115 6.371560 6.500745 0.000000 3.997084 2.381391 3.435388 9.892713 10.844132 5.165526 0.000000 4.471071 1.400887 3.210117 9.813005 10.481978 4.368781 1.415858 0.000000 8.943590 4.952891 2.915097 4.966926 5.107360 1.426946 6.116931 5.528386 0.000000 6.716393 1.432879 2.436458 8.622779 8.940035 2.455178 3.526547 2.408981 3.834430 0.000000 2.692726 3.656027 4.576872 10.616202 11.631807 6.235017 1.400248 2.407984 7.105756 4.718408 0.000000 3.987343 2.443018 4.213519 10.434858 10.918756 4.848294 2.468661 1.397363 6.041467 2.996031 2.818652 0.000000 7.090742 2.423962 1.207143 7.131932 7.602836 1.421028 3.822764 3.125577 2.538037 1.534022 4.987048 3.878397 0.000000 5.214229 2.775030 3.180664 9.507209 10.646052 5.289541 1.485924 2.519434 6.087581 3.899381 2.524341 3.819250 3.891372 0.000000 10.044664 6.113065 4.310633 4.786846 4.311147 2.423801 7.421504 6.712587 1.415514 4.848952 8.374862 7.056415 3.775351 7.473476 0.000000 8.925186 5.356475 2.802157 4.113954 4.847759 2.485611 6.071796 5.805010 1.406934 4.528766 6.994066 6.497010 3.021067 5.819406 2.449179 0.000000 10.989983 7.631809 5.208628 2.361617 2.427296 4.221688 8.444327 8.094690 2.795887 6.610394 9.288788 8.615259 5.216706 8.241037 2.425393 2.427058 0.000000 2.691846 3.703376 5.182015 11.112707 11.693892 5.974919 2.840249 2.408844 7.037635 4.342739 2.449973 1.398189 5.029613 4.325770 8.051015 7.359299 9.437352 0.000000 1.726327 4.140517 5.306949 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4.108944 2.498666 3.564216 9.418780 9.778936 3.973439 2.475208 1.412540 5.035823 2.901027 2.823813 0.000000 7.167416 2.501050 1.257253 7.257343 7.651547 1.399488 4.415016 3.148083 2.542998 1.551851 5.425654 3.232951 0.000000 5.347208 2.771087 4.848383 11.809006 12.549008 6.345317 1.513543 2.549485 7.530155 4.215584 2.556553 3.856208 5.029996 0.000000 9.665186 6.122453 4.406660 4.849346 4.300332 2.429197 7.932370 6.558145 1.423884 4.832142 8.684371 6.002714 3.774741 8.752633 0.000000 8.896775 5.508420 2.929583 4.193279 4.898364 2.499224 7.033384 5.866917 1.422222 4.588132 7.766326 5.524625 3.071278 7.737497 2.463313 0.000000 10.772526 7.762223 5.363539 2.403618 2.441510 4.254604 9.337700 8.095266 2.833610 6.661114 9.984510 7.539018 5.275302 10.129662 2.445786 2.459208 0.000000 2.794996 3.771685 4.699850 10.076989 10.493632 5.187747 2.861654 2.447351 6.084721 4.314808 2.457749 1.414553 4.536892 4.375019 6.988869 6.451650 8.346994 0.000000 1.826983 4.202324 5.435990 11.153296 11.732946 6.321989 2.447862 2.791439 7.259203 5.109181 1.409766 2.423272 5.462657 3.846924 8.263334 7.503085 9.532243 1.403303 0.000000 10.633903 7.409519 5.401970 3.708613 2.899189 3.723496 9.132897 7.793544 2.451092 6.165707 9.820794 7.183999 4.982462 9.966196 1.402156 2.839860 1.419842 8.062161 9.336265 0.000000 9.945966 6.913880 4.287226 2.786246 3.712911 3.765442 8.369455 7.225385 2.441378 5.976879 9.025088 6.792142 4.473771 9.093920 2.819854 1.407091 1.418215 7.604443 8.675537 2.450046 0.000000 11.979429 9.230282 6.760250 1.405087 1.256338 5.736109 10.747635 9.530919 4.316053 8.143133 11.340838 8.933177 6.745222 11.547918 3.785062 3.830847 1.482996 9.658161 10.837593 2.490870 2.543007 0.000000 6.804997 2.120004 3.316441 9.018471 8.984863 2.586874 4.069304 2.732724 3.992977 1.111874 5.069566 2.782154 2.211382 4.770325 4.730515 4.980027 6.804756 4.131263 5.080385 6.116266 6.309900 8.278406 0.000000 7.888114 2.026375 2.996669 9.070642 9.237764 2.910289 4.406103 3.324011 4.226609 1.104519 5.690414 3.963255 2.171304 4.566129 5.134939 4.991795 6.983605 5.369315 6.071692 6.455211 6.341957 8.447898 1.798101 0.000000 4.956080 2.793134 3.319343 8.651508 8.841265 3.128910 3.473107 2.194067 4.156393 2.610835 3.917485 1.093995 2.722437 4.742089 5.002748 4.812349 6.660664 2.161155 3.407596 6.199581 6.047538 8.059852 2.278430 3.700811 0.000000 2.917853 4.554852 6.192548 12.528330 13.303693 7.551267 2.172063 3.428032 8.592229 5.852058 1.094231 3.917964 6.413433 2.769302 9.745931 8.726639 10.980212 3.443290 2.175645 10.867675 9.970563 12.319830 6.083857 6.575565 5.011517 0.000000 8.130638 3.876335 3.228149 7.070891 6.818650 1.024325 5.862049 4.451358 2.074414 2.499015 6.759906 4.113089 2.069300 6.619641 2.528175 3.378052 4.747634 5.338466 6.529361 3.927432 4.515736 6.194785 2.232228 2.869229 3.180945 7.822046 0.000000 5.274013 3.862753 5.809283 12.687889 13.512703 7.397873 2.169971 3.467016 8.548426 5.309744 2.659482 4.644235 6.077700 1.102743 9.788464 8.684923 11.091102 4.891309 4.065485 10.978291 10.013913 12.487480 5.827347 5.663935 5.618292 2.411157 7.689665 0.000000 6.035651 2.729660 5.210614 12.229525 12.816124 6.425654 2.172274 2.864312 7.710104 4.086218 3.292597 4.207437 5.175191 1.105320 8.850277 8.077853 10.418739 4.883797 4.495474 10.130561 9.468402 11.869892 4.554957 4.243353 4.981565 3.545731 6.558577 1.793609 0.000000 6.023344 2.741816 4.297946 11.229353 12.097463 6.061605 2.167210 2.854824 7.154778 4.086515 3.285297 4.191006 4.679982 1.105148 8.449440 7.220715 9.658682 4.866845 4.483421 9.603420 8.549291 11.049727 4.860362 4.329188 4.955705 3.541237 6.466148 1.794107 1.769641 0.000000 9.776645 6.144871 4.910787 5.826792 4.962938 2.641007 8.027684 6.612498 2.189612 4.777537 8.795957 6.033411 4.037065 8.861529 1.097596 3.457876 3.439347 7.046500 8.358795 2.167153 3.917448 4.657243 4.459229 5.026220 4.983517 9.877135 2.288756 9.917920 8.843442 8.661358 0.000000 8.380155 5.006624 2.214806 4.841716 5.860003 2.745596 6.369038 5.334541 2.178403 4.324889 7.110444 5.154392 2.780579 6.989050 3.449188 1.090791 3.452164 6.064632 6.968565 3.930581 2.180760 4.720690 4.909841 4.759756 4.631178 8.009472 3.750403 7.888575 7.416857 6.395618 4.355777 0.000000 2.930603 4.674319 5.259709 9.895137 10.206143 5.435189 3.954998 3.441667 6.168237 4.982050 3.448423 2.183531 5.036204 5.468350 6.918100 6.555178 8.205992 1.093389 2.176711 7.896362 7.582642 9.441429 4.653823 6.068182 2.490694 4.344453 5.537148 5.964484 5.958949 5.937903 6.958371 6.297652 0.000000 11.431399 8.300027 6.443265 4.051263 2.565660 4.606919 10.051335 8.683572 3.450687 7.004452 10.719676 8.015133 5.932409 10.912699 2.179124 3.934266 2.170317 8.860692 10.177647 1.094589 3.435346 2.669970 6.841331 7.255869 6.986650 11.782414 4.629553 11.936052 11.028581 10.592044 2.511287 5.025031 8.620559 0.000000 10.273546 7.500662 4.730481 2.421290 4.016350 4.662412 8.792715 7.761091 3.435126 6.703722 9.396827 7.381142 5.161350 9.465436 3.913200 2.170182 2.171213 8.108647 9.080204 3.436637 1.093417 2.760988 7.140253 7.072207 6.741719 10.279476 5.492364 10.323330 9.928704 8.847241 5.010790 2.515874 8.102390 4.330207 0.000000 13.102210 10.688564 8.022930 0.994434 2.383070 7.407754 12.041641 10.933609 5.995623 9.724790 12.566774 10.370450 8.243280 12.798113 5.680932 5.183564 3.256156 10.993372 12.075896 4.442627 3.776616 1.963941 9.972615 10.037570 9.591645 13.478397 7.986295 13.670334 13.223670 12.215384 6.602151 5.832555 10.768088 4.591860 3.385309 0.000000 0.4971573 0.0836293 0.0769121 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 10646 LenP2D= 33404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.06626056108 -1431.97991722466 0.086343336422 -1432.34379177973 -0.363874555072 -1432.28234466736 0.061447112374 -1432.46350613361 -0.181161466254 -1432.50067272965 -0.037166596040 -1432.50105820684 -0.000385477185 -1432.50150557272 -0.000447365879 -1432.50154062851 -0.000035055794 -1432.50154327978 -0.000002651265 -1432.50167042474 -0.000127144963 -1432.50167052776 -0.000000103021 -1432.50167067949 -0.000000151732 -1432.50167083583 -0.000000156341 -1432.50167085883 -0.000000022999 -1432.50167085964 -0.000000000814 -1432.50167085974 -0.000000000098 -1432.50167085982 -0.000000000077 -1432.50167086 18 1.427727430567e+03 -6.839979012694e+03 2.241924756419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78145693e-01 1.12909177e+00 8.62631372e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028636080 -0.004749705 -0.037397472 0.004012330 -0.002378534 0.007293472 0.009668184 -0.068755345 -0.018103312 0.007105453 -0.029218927 -0.007129125 -0.050488437 0.051141136 0.000872205 0.003187203 -0.007032267 -0.001894496 0.001013502 0.003126891 -0.001485225 0.003105108 -0.009090917 0.000676474 0.013181404 0.010576617 0.007871762 0.003251515 -0.000546942 0.017891218 -0.000265432 -0.002478789 -0.000646514 -0.001295259 0.002443948 0.000642160 -0.025263895 0.076851901 0.015090782 -0.013060189 -0.009346911 0.010093268 0.002250088 -0.000270045 0.000588712 0.010491309 -0.014139032 -0.001333428 -0.005773670 0.001386353 -0.001310201 0.000194286 0.007810777 -0.002323463 -0.013381387 0.002067940 0.017959656 -0.008761446 0.007638916 -0.000275880 -0.003641687 -0.008518669 -0.003818882 0.032464095 -0.032804380 -0.000530341 -0.004290899 0.003009071 -0.000700010 -0.006994226 0.004951482 -0.005423071 0.000087675 0.005231271 0.001806408 0.000383180 -0.001970650 -0.000928306 0.002486652 -0.000114010 0.000467560 0.003724326 -0.002805056 -0.004308086 0.001900515 -0.000824178 0.003856176 0.004959876 0.000482926 -0.000708507 0.002302116 0.005612237 0.002501950 -0.003456491 0.004689003 0.000458346 0.001583414 0.001917099 -0.001896320 -0.000640474 -0.000951257 -0.000499759 -0.000093368 0.002106700 0.000634592 0.001418547 0.004951345 0.002007659 0.076851901 0.015291341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1432.52297482572 -1432.52301486304 -0.000040037315 -1432.52301495315 -0.000000090111 -1432.52301498929 -0.000000036144 -1432.52301507632 -0.000000087027 -1432.52301508187 -0.000000005551 -1432.52301508205 -0.000000000174 -1432.52301508208 -0.000000000030 -1432.52301508 8 1.426626584372e+03 -6.784832296536e+03 2.214811741607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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0.77307 0.33271 0.86899 0.88330 0.78416 -0.02537 0.09399 0.04252 1.17443 0.81409 0.76950 0.30785 0.80883 0.94686 0.80417 -0.06629 -0.18038 0.12455 1.17434 0.81412 0.73967 0.67083 0.76382 0.89168 0.95751 0.07795 0.14611 0.22812 1.17437 0.81402 0.75157 0.53747 0.89988 0.84037 0.88122 0.22434 0.19507 0.04567 1.17431 0.81413 0.74886 0.50564 0.90119 0.85032 0.88787 0.17654 0.21152 0.04850 1.17454 0.81409 0.78978 0.26934 0.85826 0.84158 0.77911 0.09888 0.05170 0.12797 1.17418 0.81432 0.72394 0.72676 0.92976 0.90561 0.89947 0.22894 0.20133 0.17992 1.17433 0.81410 0.74622 0.55727 0.90327 0.90299 0.82609 0.13038 0.13728 0.24815 1.17434 0.81406 0.75090 0.55797 0.92087 0.91593 0.79170 0.09037 0.13191 0.18135 1.17432 0.81400 0.75389 0.43906 0.87442 0.91860 0.82921 -0.04347 -0.19218 0.16736 1.17437 0.81409 0.75065 0.54016 0.86433 0.84344 0.91111 0.03354 0.16944 0.14529 1.17448 0.81400 0.74748 0.64759 0.86252 0.88935 0.78770 0.04572 0.13765 0.00092 1.17441 0.81401 0.75575 0.56042 0.90862 0.92560 0.76984 0.11382 0.13688 0.17568 1.17441 0.81396 0.75453 0.58828 0.89536 0.93177 0.77464 0.04046 0.15072 0.20067 1.17464 0.81387 0.80661 0.23405 0.90181 0.78469 0.75496 0.14692 0.10552 0.16833 0.51132 0.27446 0.50877 0.21624 0.51593 0.25161 0.51214 0.22602 0.49615 0.19679 0.51138 0.27172 0.50643 0.25529 0.50518 0.24295 0.51457 0.25932 0.50488 0.18372 0.51164 0.23436 0.50977 0.21610 0.51059 0.21206 0.47220 0.14190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.069426 -0.244966 -0.207394 -0.440224 -0.253841 -0.458224 0.339105 0.258290 0.496389 -0.464134 -0.363992 -0.318875 0.194749 -0.784223 -0.440079 -0.329398 0.264790 -0.246420 -0.107405 -0.335035 -0.324790 0.108599 0.214220 0.274989 0.232453 0.261840 0.307061 0.216905 0.238280 0.251867 0.226110 0.311400 0.253993 0.274127 0.277352 0.385909 0.00000 -1.68268462e-01 9.43792743e-01 1.29892850e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4277 2.3989 3.3015 4.1034 -153.1722 -130.4502 -134.4573 6.9124 11.4973 7.2642 -13.8123 8.9097 4.9026 6.9124 11.4973 7.2642 -84.8499 21.3559 178.8957 -24.3258 -137.9447 82.5681 -76.6758 7.3096 61.3320 -35.1700 -14667.3350 -855.0764 -2076.7148 1135.9133 752.4060 545.4683 87.3557 313.2340 64.9254 -2549.1927 -2778.5776 -495.4545 225.7452 26.5326 262.6725 0 -1432.5230151 9.722E-9 1.585E-5 -10.2691422,6.624148,3.6449942,5.1391795,8.5479764,5.4007396 C01 [X(C16H14Cl1N1O4)] -0.1682685 0.9437927 1.2989285 @ 0.000005668 -0.000005798 -0.000008345 -0.000000208 0.000000457 0.000025562 -0.000016740 -0.000053907 -0.000018477 0.000002570 -0.000000036 -0.000000506 -0.000024920 0.000011920 -0.000009903 -0.000002530 -0.000024646 -0.000022810 0.000005724 0.000004155 -0.000007925 -0.000012431 -0.000010965 -0.000028459 0.000000309 0.000012001 0.000008457 -0.000012035 -0.000011513 0.000006165 0.000009064 0.000005249 -0.000005275 0.000008855 -0.000003344 -0.000005848 0.000005391 0.000086079 0.000029184 -0.000000419 -0.000019890 0.000014099 -0.000017516 -0.000005178 -0.000002697 0.000000987 0.000007600 -0.000016295 -0.000019133 0.000000305 -0.000006046 0.000002631 -0.000001825 -0.000002988 -0.000019817 -0.000015529 0.000043303 0.000017641 0.000008756 0.000001400 -0.000001898 0.000008893 0.000003673 0.000062427 -0.000017098 0.000021032 -0.000005116 0.000007065 -0.000002137 0.000010804 0.000001413 -0.000005413 0.000007193 -0.000004325 -0.000004300 -0.000003347 -0.000005161 -0.000000654 0.000008097 0.000006349 -0.000009139 -0.000004197 0.000004852 0.000001224 0.000005650 0.000005970 -0.000001899 -0.000005785 0.000012195 -0.000004706 0.000001209 -0.000002304 0.000000795 -0.000000374 -0.000003829 0.000012091 0.000001689 -0.000004288 0.000000832 -0.000000088 -0.000000012 -0.000002783 0.000000326 -0.000001125 -0.000000042 -0.000009683 0.000007513 -0.000001169 305.6284999999998 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222645 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6284999999998 0 1 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21417.inp" -scrdir="/scratch/" chk=000222645-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 000222645 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000032 0.079716 0.028839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.041433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.8709699649 256 596 256 83 83 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028534 0.000000 7.077462 2.849326 0.000000 12.230867 9.697587 7.029002 0.000000 12.847847 10.130497 7.803434 2.323195 0.000000 7.926839 3.700855 2.356026 6.453697 6.516840 0.000000 4.121313 2.384826 4.341024 11.062237 11.710571 5.612252 0.000000 4.618385 1.413926 3.331955 9.953021 10.442015 4.249394 1.425097 0.000000 8.734676 5.006412 3.007615 5.051394 5.134699 1.422429 6.766793 5.450371 0.000000 6.906627 1.447688 2.470411 8.747002 8.962358 2.452403 3.721413 2.458779 3.839912 0.000000 2.796571 3.681485 5.297767 11.612364 12.296659 6.510528 1.412495 2.431297 7.562134 4.887562 0.000000 4.108943 2.498667 3.564217 9.418780 9.778937 3.973439 2.475208 1.412541 5.035824 2.901028 2.823813 0.000000 7.167416 2.501051 1.257252 7.257343 7.651547 1.399488 4.415016 3.148083 2.542999 1.551852 5.425655 3.232951 0.000000 5.347208 2.771086 4.848383 11.809005 12.549007 6.345316 1.513542 2.549484 7.530155 4.215583 2.556553 3.856208 5.029996 0.000000 9.665185 6.122454 4.406660 4.849345 4.300331 2.429198 7.932370 6.558145 1.423884 4.832142 8.684371 6.002715 3.774741 8.752633 0.000000 8.896774 5.508420 2.929583 4.193278 4.898364 2.499225 7.033383 5.866917 1.422222 4.588132 7.766326 5.524626 3.071278 7.737497 2.463313 0.000000 10.772525 7.762223 5.363539 2.403618 2.441510 4.254604 9.337700 8.095266 2.833609 6.661114 9.984510 7.539017 5.275302 10.129661 2.445785 2.459208 0.000000 2.794995 3.771685 4.699850 10.076989 10.493632 5.187747 2.861653 2.447351 6.084721 4.314808 2.457750 1.414552 4.536892 4.375018 6.988868 6.451650 8.346993 0.000000 1.826984 4.202324 5.435990 11.153295 11.732946 6.321988 2.447861 2.791438 7.259203 5.109181 1.409766 2.423272 5.462657 3.846924 8.263334 7.503085 9.532242 1.403303 0.000000 10.633902 7.409520 5.401970 3.708613 2.899189 3.723497 9.132897 7.793545 2.451092 6.165707 9.820795 7.183999 4.982462 9.966195 1.402156 2.839861 1.419842 8.062161 9.336264 0.000000 9.945965 6.913880 4.287226 2.786245 3.712911 3.765442 8.369454 7.225385 2.441378 5.976879 9.025088 6.792142 4.473771 9.093920 2.819854 1.407091 1.418215 7.604442 8.675536 2.450046 0.000000 11.979428 9.230282 6.760250 1.405087 1.256338 5.736109 10.747635 9.530920 4.316053 8.143132 11.340839 8.933178 6.745221 11.547918 3.785061 3.830846 1.482996 9.658161 10.837592 2.490870 2.543007 0.000000 6.804996 2.120004 3.316441 9.018471 8.984863 2.586873 4.069304 2.732724 3.992978 1.111874 5.069566 2.782154 2.211382 4.770324 4.730515 4.980026 6.804755 4.131262 5.080385 6.116267 6.309900 8.278406 0.000000 7.888113 2.026374 2.996669 9.070642 9.237764 2.910289 4.406103 3.324010 4.226609 1.104518 5.690413 3.963255 2.171304 4.566128 5.134940 4.991795 6.983605 5.369314 6.071691 6.455212 6.341958 8.447898 1.798100 0.000000 4.956080 2.793134 3.319343 8.651508 8.841266 3.128910 3.473107 2.194067 4.156393 2.610836 3.917485 1.093995 2.722437 4.742088 5.002749 4.812349 6.660664 2.161154 3.407595 6.199582 6.047538 8.059853 2.278429 3.700811 0.000000 2.917853 4.554852 6.192548 12.528330 13.303694 7.551267 2.172063 3.428032 8.592230 5.852059 1.094231 3.917964 6.413434 2.769301 9.745931 8.726639 10.980212 3.443291 2.175645 10.867675 9.970563 12.319830 6.083856 6.575565 5.011517 0.000000 8.130637 3.876335 3.228149 7.070890 6.818650 1.024325 5.862049 4.451358 2.074414 2.499015 6.759906 4.113089 2.069300 6.619640 2.528176 3.378052 4.747634 5.338465 6.529360 3.927432 4.515736 6.194785 2.232228 2.869229 3.180945 7.822046 0.000000 5.274013 3.862752 5.809283 12.687888 13.512703 7.397872 2.169971 3.467016 8.548426 5.309745 2.659482 4.644235 6.077700 1.102743 9.788464 8.684923 11.091101 4.891309 4.065484 10.978291 10.013912 12.487480 5.827347 5.663935 5.618291 2.411157 7.689664 0.000000 6.035651 2.729659 5.210614 12.229524 12.816124 6.425654 2.172274 2.864312 7.710104 4.086218 3.292597 4.207437 5.175191 1.105320 8.850277 8.077853 10.418738 4.883796 4.495473 10.130561 9.468401 11.869891 4.554956 4.243352 4.981564 3.545730 6.558576 1.793609 0.000000 6.023344 2.741815 4.297946 11.229352 12.097463 6.061605 2.167210 2.854824 7.154778 4.086515 3.285297 4.191006 4.679982 1.105148 8.449440 7.220715 9.658682 4.866845 4.483420 9.603420 8.549291 11.049727 4.860361 4.329188 4.955704 3.541236 6.466148 1.794107 1.769641 0.000000 9.776644 6.144871 4.910787 5.826792 4.962939 2.641007 8.027684 6.612498 2.189612 4.777536 8.795957 6.033411 4.037065 8.861528 1.097596 3.457876 3.439347 7.046499 8.358794 2.167154 3.917449 4.657243 4.459229 5.026220 4.983517 9.877135 2.288756 9.917919 8.843441 8.661358 0.000000 8.380154 5.006624 2.214806 4.841716 5.860003 2.745596 6.369037 5.334541 2.178403 4.324889 7.110444 5.154392 2.780578 6.989049 3.449188 1.090790 3.452163 6.064631 6.968564 3.930581 2.180760 4.720690 4.909840 4.759756 4.631178 8.009472 3.750402 7.888575 7.416857 6.395618 4.355777 0.000000 2.930602 4.674320 5.259710 9.895137 10.206143 5.435189 3.954998 3.441667 6.168237 4.982051 3.448423 2.183531 5.036205 5.468350 6.918100 6.555178 8.205992 1.093389 2.176711 7.896362 7.582642 9.441429 4.653823 6.068182 2.490695 4.344454 5.537148 5.964484 5.958949 5.937904 6.958371 6.297652 0.000000 11.431398 8.300027 6.443265 4.051262 2.565660 4.606919 10.051335 8.683572 3.450686 7.004451 10.719675 8.015133 5.932409 10.912698 2.179123 3.934266 2.170316 8.860691 10.177646 1.094588 3.435346 2.669969 6.841331 7.255869 6.986650 11.782414 4.629553 11.936052 11.028580 10.592043 2.511287 5.025030 8.620558 0.000000 10.273546 7.500663 4.730482 2.421289 4.016350 4.662413 8.792715 7.761091 3.435126 6.703723 9.396828 7.381142 5.161350 9.465436 3.913200 2.170182 2.171213 8.108647 9.080204 3.436637 1.093418 2.760988 7.140254 7.072207 6.741720 10.279476 5.492364 10.323331 9.928704 8.847241 5.010791 2.515875 8.102391 4.330207 0.000000 13.102210 10.688565 8.022930 0.994434 2.383070 7.407755 12.041641 10.933610 5.995623 9.724790 12.566775 10.370451 8.243280 12.798113 5.680932 5.183564 3.256156 10.993372 12.075896 4.442627 3.776617 1.963942 9.972615 10.037571 9.591645 13.478398 7.986296 13.670334 13.223670 12.215384 6.602152 5.832555 10.768089 4.591860 3.385308 0.000000 C16H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:14,20,21,18,15,16,12,11,10,7,17,19,9,8,13,22,1,6,3,4,5,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1/rA:36ClOO1OO1NC3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2s7;s6;s2;s7;s8;s3s6s10;s7;s9;s9;;s12;s1s11s18;s15s17;s16s17;s4s5s17;s10;s10;s12;s11;s6;s14;s14;s14;s15;s16;s18;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4971573 0.0836293 0.0769121 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= 13530 NPrTT= 69138 LenC2= 10646 LenP2D= 33404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 230 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.09235320799 -1431.89379807924 0.198555128744 -1432.33439383906 -0.440595759821 -1432.36405632523 -0.029662486166 -1432.51116360853 -0.147107283301 -1432.52007345110 -0.008909842572 -1432.52236887127 -0.002295420173 -1432.52282201450 -0.000453143230 -1432.52286037281 -0.000038358305 -1432.52286373146 -0.000003358653 -1432.52298677709 -0.000123045631 -1432.52298711198 -0.000000334885 -1432.52298707407 0.000000037906 -1432.52298730176 -0.000000227692 -1432.52298732030 -0.000000018532 -1432.52298732156 -0.000000001262 -1432.52298732169 -0.000000000129 -1432.52298732164 0.000000000047 -1432.52298732 18 1.426626804021e+03 -6.784833002644e+03 2.214812241336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587937. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.25D+02 1.84D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.73D+02 2.07D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.01D+00 1.39D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.84D-04 2.93D-03. 94 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.71D-07 4.79D-05. 16 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 8.74D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.74D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.658 20.196 180.987 -21.411 1.170 160.453 499.499 46.875 334.693 -77.034 0.236 348.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2871S Mon Dec 4 12:05:19 2017 -100.69875 -18.81354 -18.81225 -18.77017 -18.76788 -14.07657 -10.04156 -10.03715 -9.99208 -9.98570 -9.97561 -9.96321 -9.93803 -9.93581 -9.93310 -9.92960 -9.92895 -9.92391 -9.92343 -9.92315 -9.91926 -9.89405 -9.17777 -7.00352 -6.98974 -6.98954 -1.01821 -0.99807 -0.97751 -0.93731 -0.89676 -0.80957 -0.80162 -0.76518 -0.73085 -0.71330 -0.70335 -0.69636 -0.66166 -0.63266 -0.62121 -0.59198 -0.57696 -0.55958 -0.53709 -0.53340 -0.51493 -0.49306 -0.48319 -0.47363 -0.46333 -0.43388 -0.43013 -0.42751 -0.41842 -0.40538 -0.40467 -0.40253 -0.39964 -0.38981 -0.38642 -0.37977 -0.37823 -0.36761 -0.35593 -0.34683 -0.34322 -0.34164 -0.33806 -0.32420 -0.32346 -0.31724 -0.29882 -0.29601 -0.27815 -0.26705 -0.26543 -0.25155 -0.23890 -0.23431 -0.23402 -0.22589 -0.19988 -0.10162 -0.06058 -0.05748 -0.04728 -0.03813 -0.01229 0.00208 0.01243 0.03390 0.03774 0.07106 0.08550 0.08873 0.09487 0.10077 0.10952 0.11760 0.12380 0.12863 0.13421 0.14122 0.14392 0.15114 0.15474 0.15625 0.16743 0.17127 0.17667 0.17818 0.18672 0.19310 0.20747 0.21218 0.21991 0.22706 0.24163 0.24573 0.25043 0.25652 0.26336 0.26563 0.26803 0.27648 0.28805 0.29579 0.30108 0.30337 0.31073 0.31611 0.32490 0.32687 0.33208 0.34069 0.34937 0.35314 0.35828 0.36358 0.36634 0.36835 0.37123 0.37513 0.37899 0.38345 0.38820 0.39816 0.40382 0.40790 0.41391 0.41525 0.41882 0.42348 0.43312 0.43750 0.44627 0.47389 0.47725 0.48471 0.49868 0.50167 0.50886 0.51649 0.51777 0.53351 0.56598 0.58330 0.59609 0.60258 0.60758 0.61407 0.61717 0.63008 0.64084 0.65021 0.65415 0.65534 0.66963 0.69323 0.69495 0.72038 0.72355 0.75861 0.78151 0.78755 0.79425 0.79621 0.81977 0.82676 0.82909 0.84511 0.85463 0.86336 0.88136 0.90328 0.91020 0.91876 0.93467 0.94699 0.95277 0.96235 0.96596 0.98551 0.99070 1.00945 1.03636 1.05649 1.07124 1.07653 1.08678 1.10994 1.13026 1.15045 1.17537 1.18846 1.19313 1.21768 1.26456 1.29512 1.30384 1.34218 1.37400 1.41853 1.42486 1.47267 1.57388 1.70360 1.71669 1.81649 5.87954 5.91185 5.91413 8.81235 22.24693 22.27036 22.40816 22.46350 22.50663 22.54200 22.55274 22.55686 22.56973 22.62910 22.63419 22.64613 22.69333 22.70493 22.75685 22.77715 31.47257 41.45605 41.53065 41.53974 41.55866 217.71425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.069449 -0.245001 -0.207356 -0.440234 -0.253846 -0.458141 0.339191 0.258194 0.496344 -0.464060 -0.363996 -0.318879 0.194637 -0.784291 -0.440040 -0.329404 0.264927 -0.246395 -0.107381 -0.335199 -0.324652 0.108571 0.214208 0.274975 0.232463 0.261827 0.307049 0.216922 0.238304 0.251890 0.226086 0.311384 0.253984 0.274146 0.277315 0.385905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O O N C C C C C C C C C C C C C C C C -0.069449 -0.245001 -0.207356 -0.054329 -0.253846 -0.151092 0.339191 0.258194 0.496344 0.025123 -0.102169 -0.086417 0.194637 -0.077175 -0.213954 -0.018019 0.264927 0.007589 -0.107381 -0.061053 -0.047336 0.108571 0.00000 2.61837482e-01 -1.17836719e+00 -1.07211718e+00 3.08658459e+02 2.01957895e+01 1.80986935e+02 -2.14113539e+01 1.16956196e+00 1.60452730e+02 -6.1289 -4.3320 -0.7243 0.0007 0.0015 0.0024 9.6503 18.3843 27.7615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4143 18.3514 27.7499 50.5847 64.3819 80.0025 88.2613 116.7173 131.1288 137.8275 162.5414 190.6423 194.0330 216.0687 246.7937 262.7513 300.4338 323.0671 336.9523 355.4703 375.9959 409.5571 412.3596 441.2103 486.5394 490.8374 499.2711 538.4493 547.3006 561.9597 589.8753 597.1820 621.0762 627.8485 649.8138 688.0527 709.2768 713.6840 729.4624 734.7609 763.1947 792.3880 825.4422 844.4768 856.1780 876.5948 884.9305 913.3610 918.2631 982.7582 991.4818 997.0803 999.2585 1011.4459 1021.6637 1030.9115 1047.9923 1090.3212 1124.5709 1127.1483 1147.6001 1151.8226 1180.1844 1196.0091 1226.3414 1253.5466 1265.5295 1270.3587 1306.5943 1324.7154 1342.5266 1373.3483 1380.1768 1393.3487 1402.2401 1422.2355 1447.8793 1457.5078 1469.8393 1479.5218 1495.2911 1507.0062 1589.3028 1590.8602 1602.4622 1621.8599 1639.6830 1649.0069 2945.2491 2987.0922 3059.8318 3066.5406 3098.1203 3117.3640 3151.0324 3159.3665 3165.3119 3174.2880 3175.4444 3202.3952 3505.2224 3534.9394 9.6603 5.9932 3.9498 7.8528 10.2036 6.3080 6.8034 4.9499 1.1459 5.8529 5.6162 3.7219 5.4860 4.2066 3.5648 7.2733 4.8934 5.5588 6.2719 8.9953 5.2390 5.2002 2.9817 2.9140 5.9735 4.1513 2.9658 4.7254 3.4757 3.4349 1.2602 4.7887 7.3493 6.9599 1.1941 3.5817 4.1892 4.2642 5.5713 4.9225 4.4441 1.4651 5.8276 1.3991 6.0242 1.3450 1.5110 6.9907 1.3617 1.3689 1.9496 1.6417 4.4291 1.3381 3.2688 5.2005 1.5207 1.9199 1.4106 2.0558 2.4246 1.7283 2.1380 1.1869 2.1339 1.7573 1.5873 1.3139 1.4297 2.8868 1.3760 4.1794 6.2983 3.0263 1.2997 4.4845 1.0839 1.0451 1.7346 1.5217 2.0537 2.9643 5.2272 6.6712 7.4952 5.8178 8.5797 6.2785 1.0667 1.0366 1.0935 1.0969 1.1003 1.0901 1.0879 1.0926 1.0949 1.0910 1.0967 1.0957 1.0760 1.0642 0.0005 0.0012 0.0018 0.0118 0.0249 0.0238 0.0312 0.0397 0.0116 0.0655 0.0874 0.0797 0.1217 0.1157 0.1279 0.2958 0.2602 0.3418 0.4196 0.6697 0.4364 0.5139 0.2987 0.3342 0.8331 0.5893 0.4356 0.8072 0.6134 0.6391 0.2584 1.0062 1.6703 1.6165 0.2971 0.9990 1.2417 1.2797 1.7467 1.5658 1.5251 0.5420 2.3395 0.5879 2.6018 0.6089 0.6971 3.4360 0.6765 0.7790 1.1292 0.9616 2.6057 0.8065 2.0102 3.2564 0.9841 1.3447 1.0511 1.5388 1.8814 1.3510 1.7545 1.0003 1.8908 1.6270 1.4978 1.2493 1.4381 2.9848 1.4613 4.6444 7.0688 3.4616 1.5057 5.3444 1.3388 1.3081 2.2079 1.9626 2.7055 3.9665 7.7792 9.9477 11.3399 9.0165 13.5907 10.0589 5.4519 5.4493 6.0323 6.0776 6.2224 6.2417 6.3642 6.4256 6.4632 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