Gaussian 09 GINC-KIMIK2035 CBGUSER 000246622 EM64L-G09RevD.01 29-Jan-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 299.6437999999998 0 1 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2281.inp" -scrdir="/scratch/" chk=000246622.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 000246622 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 11 17 33 17 6 8 12 7 17 9 11 10 13 10 23 24 14 15 25 16 26 18 19 16 27 28 20 29 21 30 22 31 22 32 1.7255 1.2078 1.3704 0.9996 1.2111 1.4357 1.4211 1.4324 1.3792 1.4879 1.4245 1.5131 1.4295 1.4322 1.3723 1.091 1.0915 1.4918 1.3715 1.0921 1.3713 1.0898 1.4023 1.4042 1.4262 1.0902 1.0897 1.3973 1.0963 1.3961 1.0926 1.3967 1.0903 1.3979 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 8 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 7 5 5 15 8 8 16 11 11 18 12 12 16 13 13 15 3 3 4 14 14 20 14 14 21 18 18 22 19 19 22 1 1 20 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 8 12 12 7 17 17 9 11 11 10 13 13 10 23 23 9 24 24 7 14 14 15 25 25 16 26 26 18 19 19 16 27 27 15 28 28 4 6 6 20 29 29 21 30 30 22 31 31 22 32 32 20 21 21 112.2463 118.5314 122.6655 118.8029 120.5935 120.097 119.2695 120.4461 123.1727 116.3595 119.5861 119.3688 121.045 120.1534 118.9501 120.8965 120.6791 118.7198 120.601 121.0712 123.3435 115.5114 120.5739 118.9067 120.5078 120.4779 118.5954 120.9267 120.8049 118.729 120.4487 120.557 120.7484 118.6942 120.2165 121.011 118.7722 119.9557 112.0745 127.9678 119.9519 120.123 119.9048 120.0663 119.8013 120.1312 118.6728 120.5685 120.7578 118.541 120.7562 120.7004 118.8982 118.8027 122.2988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 33 33 8 8 12 12 6 6 12 12 6 6 8 8 5 5 17 17 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 10 10 7 7 23 23 2 2 7 7 5 5 25 25 8 8 26 26 11 11 19 19 11 11 18 18 12 12 27 27 14 14 29 29 14 14 30 30 18 18 31 31 19 19 32 32 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 17 17 17 17 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 6 7 17 7 17 10 13 10 13 15 25 15 25 9 11 9 11 3 4 3 4 10 23 10 23 2 14 2 14 9 24 9 24 16 26 16 26 8 24 8 24 18 19 18 19 16 27 16 27 15 28 15 28 20 29 20 29 21 30 21 30 13 28 13 28 22 31 22 31 22 32 22 32 1 21 1 21 1 20 1 20 -3.6326 176.8443 -1.2561 176.4299 178.9542 -3.3598 0.9211 -179.2174 -179.281 0.5806 179.2772 -1.9557 -0.512 178.2551 0.8157 -177.4286 -176.8893 4.8665 58.1019 -121.374 -124.1815 56.3426 -0.0243 -179.9987 178.3355 -1.6388 80.2937 -102.7311 -98.017 78.9581 -0.1587 179.7163 179.9821 -0.1429 -0.1973 179.8662 179.6622 -0.2743 -0.3054 179.8219 179.6684 -0.2042 -135.7693 42.7204 47.3322 -134.1781 0.0522 179.8251 -178.6951 1.0779 -0.2685 179.9492 179.6665 -0.1158 179.6675 1.3067 1.2038 -177.157 179.8033 -0.5982 -1.7015 177.8971 0.3454 -179.8674 -179.4321 0.3551 0.0085 -179.6331 178.3729 -1.2687 0.9632 -179.583 -178.634 0.8198 179.4536 -0.7493 -0.9056 178.8916 -179.9409 0.2618 0.605 -179.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 10788 LenP2D= 34895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.08D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00752 0.00892 0.01054 0.01633 0.01681 0.01707 0.01715 0.01727 0.01789 0.01925 0.01941 0.02006 0.02038 0.02068 0.02070 0.02086 0.02091 0.02099 0.02107 0.02115 0.02123 0.02127 0.02129 0.02144 0.02161 0.02196 0.02275 0.03022 0.04316 0.05631 0.14729 0.15813 0.15988 0.15995 0.15999 0.16000 0.16000 0.16002 0.16023 0.16032 0.16148 0.19579 0.21966 0.22042 0.22374 0.22675 0.23150 0.23669 0.23888 0.24442 0.24777 0.24953 0.24997 0.25001 0.25129 0.25427 0.26438 0.28845 0.29799 0.31784 0.33422 0.34044 0.34512 0.34639 0.34642 0.34702 0.34761 0.34785 0.34821 0.34841 0.34852 0.35447 0.37554 0.38776 0.39899 0.40250 0.40685 0.41719 0.41776 0.41981 0.44133 0.44454 0.45637 0.46102 0.46822 0.48113 0.48538 0.48937 0.49532 0.49988 0.51054 0.88557 0.99424 RFO step: Lambda=-1.13478012D-06. 1 2 3 0.00243065 0.00000191 0.00000000 0.00000142 0.00000100 0.00000100 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.43945 2.39429 2.64690 1.88294 2.36802 2.73316 2.74676 2.71684 2.66753 2.83433 2.70384 2.86755 2.70350 2.70993 2.63214 2.06897 2.07153 2.82919 2.63838 2.06284 2.63477 2.07171 2.68405 2.68592 2.70300 2.06999 2.06965 2.66576 2.06857 2.65915 2.06895 2.66306 2.06643 2.66738 2.06649 1.88984 2.06663 2.15896 2.05739 2.10290 2.14341 2.03326 2.09608 2.12599 2.05252 2.08673 2.09031 2.10607 2.10469 2.07812 2.10007 2.10929 2.07584 2.09805 2.08586 2.11687 2.07866 2.11108 2.07963 2.09217 2.10852 2.07037 2.10429 2.13289 2.06804 2.08158 2.11030 2.08741 2.08546 2.08872 2.10263 2.09183 2.11730 1.99148 2.17440 2.10525 2.09484 2.08281 2.10840 2.06638 2.10839 2.07039 2.11151 2.10127 2.06879 2.11335 2.10104 2.07553 2.07578 2.13187 -0.04685 3.09025 0.00758 3.05468 -3.11186 -0.06476 -0.00285 -3.13167 3.11789 -0.01093 3.12681 -0.04175 0.00726 3.12189 -0.00386 -3.00153 -3.05673 0.22879 0.78373 -2.36252 -2.44884 0.68809 -0.00489 -3.12037 2.99873 -0.11675 0.93425 -2.27086 -2.06686 1.01122 -0.00575 3.13466 3.12294 -0.01983 0.00754 -3.13849 -3.12113 0.01602 0.00971 -3.13068 3.12487 -0.01553 -2.89011 0.21137 0.31616 -2.86555 0.00000 3.13601 -3.11444 0.02158 -0.00013 3.14010 -3.13720 0.00303 3.10721 -0.00876 0.00604 -3.10993 -3.11591 0.01835 -0.01323 3.12103 -0.00372 3.13923 -3.13974 0.00320 0.00550 -3.12988 3.12164 -0.01374 0.00855 -3.13626 -3.12553 0.01284 3.13553 -0.01041 -0.01224 3.12501 3.14068 0.00343 0.00228 -3.13497 -0.00007 0.00021 0.00008 0.00005 0.00000 0.00011 0.00001 0.00001 -0.00001 0.00003 -0.00017 -0.00002 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00010 -0.00002 -0.00007 -0.00008 -0.00001 -0.00010 -0.00002 -0.00011 -0.00001 -0.00002 -0.00004 0.00000 -0.00007 -0.00003 -0.00011 0.00001 -0.00002 0.00001 -0.00005 -0.00008 0.00016 -0.00008 -0.00001 0.00030 -0.00029 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00012 0.00006 -0.00017 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00018 0.00015 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00021 0.00023 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00067 0.00000 -0.00037 0.00002 0.00008 0.00020 -0.00001 -0.00013 -0.00014 -0.00002 0.00002 -0.00001 -0.00004 -0.00014 -0.00012 -0.00004 -0.00001 0.00004 0.00010 -0.00007 0.00003 -0.00003 0.00010 -0.00021 -0.00021 -0.00003 -0.00002 0.00004 -0.00006 0.00014 -0.00004 -0.00017 -0.00007 -0.00022 -0.00007 -0.00005 -0.00005 0.00001 0.00004 0.00009 -0.00012 0.00004 -0.00010 0.00031 -0.00020 -0.00010 -0.00006 0.00015 0.00002 0.00002 -0.00004 0.00012 -0.00003 -0.00009 0.00007 0.00007 -0.00007 0.00003 0.00024 -0.00027 0.00001 0.00022 -0.00023 -0.00044 0.00036 0.00008 -0.00011 0.00002 0.00009 0.00008 -0.00020 0.00011 -0.00020 0.00020 -0.00001 0.00004 -0.00016 0.00013 -0.00005 0.00015 -0.00011 -0.00030 0.00023 0.00007 -0.00018 0.00008 0.00010 -0.00022 -0.00018 0.00041 -0.00040 -0.00046 0.00037 0.00058 0.00061 0.00081 -0.00007 0.00011 -0.00030 -0.00011 -0.00017 -0.00010 0.00007 0.00013 -0.00032 -0.00047 -0.00051 -0.00066 0.00135 0.00129 0.00155 0.00149 -0.00004 -0.00012 0.00014 0.00006 -0.00015 0.00125 -0.00030 0.00109 -0.00028 -0.00032 -0.00047 -0.00051 0.00006 -0.00001 0.00025 0.00018 0.00034 0.00038 0.00043 0.00047 0.00101 0.00087 -0.00041 -0.00055 0.00003 0.00013 -0.00005 0.00006 0.00003 -0.00005 0.00011 0.00003 -0.00020 -0.00058 -0.00007 -0.00045 0.00018 0.00003 0.00004 -0.00012 -0.00008 0.00000 -0.00018 -0.00011 0.00004 0.00021 0.00041 0.00058 0.00003 0.00017 0.00018 0.00033 -0.00011 0.00003 -0.00028 -0.00014 0.00008 -0.00006 -0.00006 -0.00020 -0.00067 0.00028 0.00050 0.00014 -0.00002 -0.00021 -0.00002 -0.00003 0.00009 0.00007 -0.00039 -0.00003 -0.00012 -0.00002 0.00008 -0.00005 -0.00003 -0.00035 -0.00013 -0.00005 -0.00013 0.00000 -0.00030 0.00015 -0.00011 0.00002 -0.00004 -0.00017 0.00006 -0.00028 -0.00005 -0.00013 0.00012 0.00012 0.00009 -0.00008 -0.00014 0.00026 -0.00013 -0.00002 0.00083 -0.00086 0.00020 -0.00029 0.00011 0.00012 0.00004 -0.00017 -0.00018 0.00004 0.00012 0.00001 0.00004 -0.00005 0.00042 0.00005 -0.00053 0.00004 -0.00013 0.00010 0.00004 -0.00020 0.00015 -0.00029 0.00025 0.00004 0.00010 -0.00001 -0.00009 -0.00009 0.00019 -0.00010 -0.00057 0.00061 -0.00003 -0.00005 0.00011 -0.00006 -0.00011 0.00003 0.00007 0.00023 -0.00017 -0.00006 0.00019 -0.00006 -0.00013 0.00014 0.00017 -0.00030 -0.00018 0.00078 0.00006 -0.00062 0.00088 0.00019 0.00012 0.00040 -0.00065 -0.00037 -0.00042 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0.00002 -0.00002 -0.00001 -0.00015 0.00007 0.00008 0.00014 0.00000 -0.00014 0.00049 0.00012 -0.00060 0.00007 0.00011 -0.00018 0.00006 0.00002 -0.00008 -0.00073 0.00061 0.00012 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00077 0.00081 -0.00003 -0.00001 -0.00005 0.00007 -0.00015 0.00018 -0.00003 -0.00007 0.00006 0.00000 0.00001 0.00002 -0.00003 -0.00009 -0.00001 0.00010 -0.00059 0.00032 0.00043 -0.00005 0.00148 0.00101 0.00004 0.00051 -0.00094 -0.00048 -0.00059 -0.00050 0.00046 0.00055 -0.00047 -0.00086 -0.00010 -0.00049 0.00246 0.00340 0.00204 0.00298 0.00002 0.00030 0.00040 0.00069 -0.00047 -0.00022 -0.00088 -0.00062 -0.00049 -0.00044 -0.00096 -0.00091 0.00013 -0.00002 0.00060 0.00044 0.00047 0.00042 0.00018 0.00012 -0.00028 -0.00036 -0.00055 -0.00063 -0.00010 -0.00005 -0.00018 -0.00014 0.00025 -0.00005 0.00040 0.00011 -0.00015 -0.00051 -0.00008 -0.00045 0.00003 -0.00019 -0.00006 -0.00029 -0.00027 0.00002 -0.00031 -0.00002 0.00017 0.00022 0.00053 0.00059 0.00011 0.00049 0.00034 0.00072 -0.00040 -0.00012 -0.00046 -0.00018 0.00027 -0.00002 -0.00011 -0.00040 3.43945 2.39457 2.64704 1.88311 2.36807 2.73314 2.74673 2.71669 2.66747 2.83438 2.70347 2.86751 2.70334 2.70977 2.63211 2.06889 2.07149 2.82888 2.63835 2.06272 2.63466 2.07168 2.68384 2.68585 2.70267 2.06998 2.06960 2.66562 2.06857 2.65901 2.06886 2.66277 2.06648 2.66727 2.06652 1.88971 2.06643 2.15923 2.05730 2.10297 2.14413 2.03244 2.09619 2.12601 2.05244 2.08676 2.09029 2.10606 2.10454 2.07819 2.10015 2.10943 2.07584 2.09792 2.08635 2.11699 2.07806 2.11115 2.07974 2.09199 2.10858 2.07039 2.10421 2.13216 2.06865 2.08169 2.11029 2.08742 2.08546 2.08871 2.10262 2.09185 2.11652 1.99229 2.17436 2.10524 2.09479 2.08288 2.10824 2.06656 2.10836 2.07032 2.11157 2.10127 2.06880 2.11337 2.10101 2.07544 2.07576 2.13198 -0.04744 3.09058 0.00801 3.05463 -3.11038 -0.06375 -0.00281 -3.13116 3.11695 -0.01140 3.12622 -0.04226 0.00772 3.12243 -0.00433 -3.00239 -3.05682 0.22830 0.78618 -2.35913 -2.44680 0.69107 -0.00487 -3.12006 2.99914 -0.11606 0.93377 -2.27108 -2.06774 1.01060 -0.00625 3.13421 3.12198 -0.02074 0.00767 -3.13852 -3.12053 0.01647 0.01018 -3.13026 3.12504 -0.01540 -2.89039 0.21101 0.31561 -2.86618 -0.00010 3.13596 -3.11462 0.02144 0.00011 3.14005 -3.13679 0.00314 3.10707 -0.00927 0.00596 -3.11037 -3.11588 0.01816 -0.01329 3.12074 -0.00399 3.13925 -3.14006 0.00318 0.00567 -3.12966 3.12218 -0.01315 0.00866 -3.13577 -3.12520 0.01356 3.13512 -0.01053 -0.01270 3.12483 3.14094 0.00342 0.00216 -3.13536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000060 0.008775 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295202e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 11 17 33 17 6 8 12 7 17 9 11 10 13 10 23 24 14 15 25 16 26 18 19 16 27 28 20 29 21 30 22 31 22 32 1.8201 1.267 1.4007 0.9964 1.2531 1.4463 1.4535 1.4377 1.4116 1.4999 1.4308 1.5174 1.4306 1.434 1.3929 1.0949 1.0962 1.4971 1.3962 1.0916 1.3943 1.0963 1.4203 1.4213 1.4304 1.0954 1.0952 1.4107 1.0946 1.4072 1.0948 1.4092 1.0935 1.4115 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 6 6 8 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 7 5 5 15 8 8 16 11 11 18 12 12 16 13 13 15 3 3 4 14 14 20 14 14 21 18 18 22 19 19 22 1 1 20 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 8 12 12 7 17 17 9 11 11 10 13 13 10 23 23 9 24 24 7 14 14 15 25 25 16 26 26 18 19 19 16 27 27 15 28 28 4 6 6 20 29 29 21 30 30 22 31 31 22 32 32 20 21 21 108.2799 118.4091 123.6993 117.88 120.4871 122.8085 116.4974 120.0965 121.8103 117.6006 119.5611 119.7658 120.6691 120.5899 119.0677 120.3254 120.8535 118.9368 120.2096 119.5109 121.288 119.0983 120.9559 119.1538 119.8723 120.8092 118.6236 120.5668 122.2054 118.4898 119.2655 120.9114 119.5998 119.488 119.6751 120.4716 119.8532 121.3121 114.1036 124.5837 120.6222 120.0254 119.3363 120.8022 118.3947 120.8017 118.6245 120.9806 120.3939 118.5329 121.086 120.3808 118.919 118.9332 122.1473 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 33 33 8 8 12 12 6 6 12 12 6 6 8 8 5 5 17 17 5 5 7 7 6 6 11 11 6 6 9 9 5 5 13 13 5 5 10 10 7 7 23 23 2 2 7 7 5 5 25 25 8 8 26 26 11 11 19 19 11 11 18 18 12 12 27 27 14 14 29 29 14 14 30 30 18 18 31 31 19 19 32 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 17 6 6 6 6 8 8 8 8 12 12 12 12 7 7 7 7 17 17 17 17 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 6 7 17 7 17 10 13 10 13 15 25 15 25 9 11 9 11 3 4 3 4 10 23 10 23 2 14 2 14 9 24 9 24 16 26 16 26 8 24 8 24 18 19 18 19 16 27 16 27 15 28 15 28 20 29 20 29 21 30 21 30 13 28 13 28 22 31 22 31 22 32 22 32 1 21 1 21 1 20 1 -2.6844 177.0585 0.4341 175.0201 -178.2965 -3.7106 -0.1634 -179.4312 178.6419 -0.626 179.1528 -2.3923 0.4159 178.8709 -0.2212 -171.975 -175.1376 13.1086 44.9043 -135.3626 -140.3083 39.4249 -0.28 -178.7839 171.8147 -6.6892 53.5284 -130.1106 -118.4224 57.9387 -0.3296 179.6025 178.9315 -1.1364 0.4319 -179.8225 -178.8277 0.9179 0.5566 -179.3747 179.0417 -0.8896 -165.5911 12.1103 18.1148 -164.1838 -0.0003 179.6803 -178.4442 1.2363 -0.0075 179.9143 -179.7482 0.1736 178.0302 -0.5016 0.346 -178.1858 -178.5284 1.0514 -0.7579 178.822 -0.2132 179.8644 -179.8941 0.1835 0.3151 -179.329 178.8569 -0.7872 0.4898 -179.6943 -179.0799 0.7359 179.6525 -0.5965 -0.7012 179.0498 179.9477 0.1966 0.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.6437999999998 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.714714 0.000000 8.897104 4.024952 0.000000 6.837976 3.640301 2.236565 0.000000 8.572397 4.524257 2.983679 3.522700 0.000000 7.556469 3.218531 2.371537 2.428576 1.435691 0.000000 6.788013 2.373759 3.456076 3.088442 2.445212 1.379232 0.000000 8.816003 5.047133 4.332525 4.748517 1.421064 2.455525 2.817192 0.000000 7.112233 3.276416 4.674043 4.446865 2.831827 2.433663 1.424519 2.434809 0.000000 8.120936 4.515118 5.015119 5.106909 2.463494 2.812722 2.424088 1.429493 1.372255 0.000000 5.984663 1.207811 3.926161 3.123560 3.858697 2.544717 1.513113 4.327709 2.496563 3.771215 0.000000 9.576509 5.635541 2.948715 3.891233 1.432418 2.516538 3.768160 2.456155 4.263672 3.765197 5.060468 0.000000 9.994352 6.453870 5.316537 5.931552 2.463117 3.766803 4.249372 1.432208 3.744569 2.491251 5.759747 2.813634 0.000000 4.493017 2.380173 4.948326 3.487911 4.760657 3.507203 2.541561 5.159105 3.249205 4.511064 1.491844 5.933131 6.553534 0.000000 10.620248 6.868761 4.232371 5.228856 2.435460 3.761373 4.880575 2.815463 5.077894 4.244892 6.274121 1.371522 2.425491 7.123827 0.000000 10.813875 7.227339 5.278035 6.124992 2.825217 4.260285 5.079414 2.433879 4.868529 3.741527 6.574982 2.429854 1.371252 7.395923 1.426239 0.000000 7.599677 3.379369 1.370355 1.211145 2.533264 1.487887 2.474419 3.821880 3.791654 4.299316 2.936797 2.956963 4.995398 3.749955 4.327821 5.192937 0.000000 3.988027 3.531194 4.988486 3.099833 4.726027 3.603478 3.045505 5.240655 3.816071 4.836048 2.516870 5.720001 6.540176 1.402273 6.879658 7.241527 3.657824 0.000000 3.985872 2.953210 6.216379 4.800736 6.044148 4.819521 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299.6437999999998 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.841273 0.000000 9.663215 3.857920 0.000000 7.553551 3.051947 2.314415 0.000000 9.220899 4.409992 3.010799 3.646325 0.000000 8.140414 3.067423 2.434627 2.439973 1.446324 0.000000 7.024322 2.408743 3.607702 2.952567 2.481142 1.411595 0.000000 9.272019 5.058518 4.423127 4.845515 1.453523 2.490973 2.854712 0.000000 7.114794 3.466907 4.831259 4.336354 2.862885 2.462808 1.430809 2.455741 0.000000 8.278829 4.652990 5.148607 5.098969 2.492236 2.847573 2.452684 1.430632 1.392868 0.000000 6.125537 1.267005 4.053513 2.869702 3.882477 2.559957 1.517442 4.363552 2.522236 3.810343 0.000000 10.431154 5.470404 2.923675 4.146212 1.437690 2.542875 3.818590 2.476705 4.298960 3.787286 5.100388 0.000000 10.505917 6.459138 5.389551 6.085198 2.497758 3.804976 4.288674 1.434031 3.764881 2.489192 5.796882 2.837901 0.000000 4.629382 2.411844 5.325572 3.649011 5.002329 3.756320 2.598786 5.304223 3.164965 4.522557 1.497142 6.253188 6.707673 0.000000 11.498673 6.751328 4.235082 5.519102 2.466012 3.809745 4.946038 2.836909 5.122046 4.267394 6.332160 1.396169 2.442249 7.440121 0.000000 11.541045 7.185497 5.322384 6.367843 2.870486 4.315722 5.145289 2.459373 4.914680 3.765217 6.635455 2.459071 1.394258 7.645335 1.430365 0.000000 8.322791 3.031726 1.400682 1.253100 2.586934 1.499863 2.476165 3.891077 3.804711 4.342410 2.896723 3.058394 5.081937 4.044059 4.453455 5.311414 0.000000 4.099858 3.690227 5.910000 4.080577 5.121079 4.091451 3.020899 5.259728 3.273969 4.448013 2.554485 6.354130 6.561230 1.420337 7.426846 7.525623 4.525465 0.000000 4.097638 2.848597 6.268848 4.568789 6.310727 5.003851 3.871928 6.630988 4.397985 5.786409 2.508319 7.538243 8.040790 1.421328 8.762483 8.992816 5.097851 2.451797 0.000000 2.789136 4.860133 7.225204 5.238456 6.478319 5.486691 4.425992 6.538592 4.536824 5.649623 3.844087 7.684975 7.773450 2.459368 8.718511 8.766355 5.836859 1.410658 2.833846 0.000000 2.791209 4.250539 7.523888 5.631965 7.458658 6.200202 5.046945 7.688888 5.405601 6.756607 3.811704 8.694730 9.061703 2.459397 9.886699 10.059477 6.294560 2.836454 1.407163 2.468838 0.000000 1.820080 5.057039 7.917594 5.893167 7.504814 6.375327 5.242789 7.624166 5.436417 6.673452 4.305565 8.734169 8.920118 2.809307 9.843051 9.934977 6.583327 2.424998 2.422805 1.409233 1.411515 0.000000 6.465759 3.655335 5.746017 5.015857 3.957538 3.446194 2.183595 3.449861 1.094854 2.163041 2.697085 5.393774 4.650019 2.923792 6.190155 5.886869 4.658733 3.021013 3.966663 4.094441 4.833972 4.861316 0.000000 8.591571 5.538371 6.224193 6.168899 3.480947 3.943759 3.448273 2.183113 2.162936 1.096208 4.680988 4.657596 2.706497 5.219247 4.893692 4.096198 5.438249 5.032086 6.409032 6.082671 7.265435 7.100114 2.497289 0.000000 10.628241 5.456935 2.229687 3.740758 2.188067 2.783550 4.185099 3.467974 4.953325 4.673150 5.246497 1.091608 3.929250 6.430109 2.158489 3.446483 2.718653 6.626346 7.638476 7.947910 8.814662 8.926374 6.032499 5.619545 0.000000 10.725922 7.104184 6.421816 6.994226 3.483288 4.671752 4.908052 2.182794 4.090922 2.702351 6.381891 3.934155 1.096302 7.171519 3.443387 2.168058 6.036403 6.945908 8.474135 8.067737 9.419905 9.216332 4.789541 2.455474 5.025523 0.000000 12.428880 7.594280 4.655677 6.127098 3.455527 4.697762 5.925230 3.932281 6.193785 5.362759 7.251989 2.158701 3.429499 8.380856 1.095393 2.188225 5.100331 8.375032 9.686954 9.655574 10.819286 10.781471 7.269386 5.970517 2.481014 4.343783 0.000000 12.493988 8.263132 6.319522 7.432897 3.965587 5.410931 6.214144 3.455113 5.888651 4.652806 7.711644 3.444384 2.166141 8.696607 2.192037 1.095211 6.381390 8.525349 10.048336 9.727869 11.092550 10.925195 6.809542 4.798322 4.341350 2.507170 2.514740 0.000000 4.957325 4.026129 5.548176 3.877160 4.381811 3.558670 2.674390 4.462046 2.823647 3.771022 2.784346 5.574135 5.690542 2.184388 6.560227 6.619180 4.162680 1.094641 3.446119 2.168242 3.930905 3.417079 2.837609 4.380295 5.925575 6.088881 7.504884 7.592016 0.000000 4.971897 2.506444 6.182975 4.727591 6.554687 5.205906 4.162219 6.960383 4.796825 6.179297 2.679509 7.735516 8.381142 2.167685 8.994796 9.289381 5.181823 3.434998 1.094839 3.928357 2.180959 3.425566 4.421748 6.839382 7.767085 8.854125 9.890949 10.356015 4.339373 0.000000 2.916011 5.828679 7.848952 5.858631 6.877394 6.041969 5.078873 6.842953 5.052962 5.986634 4.735851 8.027576 7.961967 3.455199 8.960535 8.939312 6.448898 2.184898 3.927197 1.093508 3.454779 2.177388 4.649774 6.323067 8.338041 8.192758 9.878479 9.840859 2.509931 5.021711 0.000000 2.918307 4.919619 8.332155 6.474364 8.448847 7.156566 6.013353 8.697523 6.381816 7.746325 4.690298 9.675305 10.078842 3.455718 10.890615 11.081437 7.170560 3.929898 2.182882 3.454399 1.093541 2.179333 5.763403 8.230841 9.755486 10.427955 11.815184 12.119934 5.024309 2.532449 4.349582 0.000000 9.845335 4.194833 0.996411 2.368194 3.963811 3.281140 4.339034 5.389033 5.652178 6.074659 4.523558 3.787837 6.353507 5.688568 5.057587 6.225452 1.957106 6.314588 6.495223 7.550553 7.704638 8.149251 6.507331 7.160613 2.942649 7.395049 5.350272 7.195914 6.044195 6.353038 8.192660 8.446025 0.000000 0.5749388 0.1230051 0.1107289 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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 10636 LenP2D= 34294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.09D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1376.59972763437 -1376.57725314328 0.022474491082 -1376.84567861881 -0.268425475531 -1376.83947166059 0.006206958224 -1376.96639406936 -0.126922408773 -1376.97780069153 -0.011406622169 -1376.97939525734 -0.001594565804 -1376.97962721869 -0.000231961357 -1376.97966439636 -0.000037177671 -1376.97966702904 -0.000002632677 -1376.97976676803 -0.000099738992 -1376.97976711614 -0.000000348111 -1376.97976693647 0.000000179676 -1376.97976731426 -0.000000377791 -1376.97976733094 -0.000000016684 -1376.97976733162 -0.000000000679 -1376.97976733169 -0.000000000064 -1376.97976733178 -0.000000000093 -1376.97976733178 0.000000000001 -1376.97976733 19 1.372485336626e+03 -6.729872264909e+03 2.231211828925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17811907e+00 -6.91616620e-01 3.14107355e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.035854632 -0.017612378 0.020924844 -0.008124302 0.055420167 -0.059217610 0.021136158 0.019502766 -0.010452516 -0.057000287 0.003313335 0.037401588 0.000060559 0.012258681 0.005096422 0.009356697 0.004709386 0.006370414 -0.010785575 -0.005811175 -0.003606681 0.004724908 -0.013539276 -0.006119770 -0.011663434 0.002497108 -0.003858523 0.012767124 -0.007519474 0.001543046 0.007593053 -0.047021316 0.054059946 -0.014538573 0.009946476 0.000378835 -0.011653649 -0.007098835 -0.009821865 0.004740482 0.003649541 -0.007097127 0.015479229 -0.006332086 0.004433278 0.013902314 0.005000158 0.009597437 0.037045044 -0.004576951 -0.026432693 0.010059135 -0.002715806 0.009534374 -0.003224694 0.002333074 -0.008621344 0.004135077 0.001663184 0.006002388 -0.003582481 0.000043096 -0.007096026 0.016278335 0.007935614 -0.009815191 -0.001749673 -0.001499832 -0.001591980 0.000686471 -0.002705993 -0.001373721 0.001085903 -0.000174880 0.000579074 0.000901704 -0.003854365 -0.001791290 0.001714846 0.002293358 0.002127492 0.003188466 -0.002456667 0.000045638 -0.002192409 -0.001113403 -0.001383326 0.000591936 0.000575484 -0.001733460 -0.000874704 -0.000357975 0.002331698 -0.002583310 -0.001270336 -0.000724641 -0.001619715 -0.005480679 0.000311292 0.059217610 0.015864441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1377.00402790137 -1377.00413263398 -0.000104732601 -1377.00412534010 0.000007293875 -1377.00413414089 -0.000008800788 -1377.00413156168 0.000002579203 -1377.00413120620 0.000000355489 -1377.00413180419 -0.000000597990 -1377.00413195522 -0.000000151034 -1377.00413201147 -0.000000056255 -1377.00413201204 -0.000000000563 -1377.00413201225 -0.000000000207 -1377.00413201232 -0.000000000073 -1377.00413201232 -0.000000000003 -1377.00413201 13 1.371254129548e+03 -6.657483764585e+03 2.195846077124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714264 -18.818360 -18.773008 -18.762733 -10.047637 -10.001411 -9.984628 -9.948609 -9.943119 -9.942452 -9.937798 -9.934926 -9.934645 -9.934430 -9.933645 -9.930635 -9.929951 -9.929813 -9.923286 -9.922770 -9.921877 -9.917478 -9.193269 -7.018993 -7.005459 -7.004835 -1.024819 -0.958543 -0.942359 -0.823821 -0.818125 -0.778018 -0.769605 -0.731665 -0.709402 -0.702781 -0.687311 -0.678576 -0.626772 -0.595584 -0.579606 -0.576494 -0.566985 -0.542704 -0.521821 -0.493381 -0.487515 -0.468702 -0.445269 -0.441469 -0.435786 -0.425010 -0.420820 -0.416226 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0.53831 0.92377 0.90324 0.77627 0.10781 0.02881 0.22870 1.17441 0.81413 0.75518 0.54110 0.92812 0.90252 0.77370 0.13239 0.01838 0.20178 1.17462 0.81373 0.79986 0.30247 0.80346 0.87798 0.75702 0.10262 0.13796 0.16589 1.17440 0.81395 0.75609 0.57162 0.94107 0.80472 0.85806 0.12953 0.15568 0.11703 1.17441 0.81399 0.75616 0.56314 0.90721 0.82027 0.87490 0.03308 0.19553 0.21465 1.17437 0.81408 0.75272 0.52495 0.89544 0.84204 0.88256 -0.07009 0.21478 0.18675 1.17438 0.81407 0.75252 0.53760 0.94859 0.81924 0.85101 0.14357 0.11042 0.05904 1.17454 0.81394 0.75481 0.65201 0.80313 0.83763 0.87979 -0.02805 0.14238 0.08109 0.51435 0.22110 0.51465 0.23914 0.51224 0.21125 0.51550 0.24033 0.51541 0.25195 0.51542 0.25048 0.51307 0.22239 0.50891 0.20974 0.51088 0.22948 0.51082 0.22806 0.47087 0.14188 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 Cl O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.041601 -0.198572 -0.421971 -0.225201 0.225017 0.054664 0.190737 0.405043 -0.388981 -0.468824 0.012707 -0.355167 -0.429194 0.331889 -0.250501 -0.241707 0.064389 -0.322144 -0.353330 -0.217593 -0.210440 -0.111276 0.264544 0.246205 0.276506 0.244167 0.232646 0.234095 0.264535 0.281348 0.259640 0.261118 0.387252 0.00000 1.22498324e+00 -9.31456749e-01 3.40606767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1136 -2.3675 0.8657 4.0061 -122.9365 -121.8800 -136.8026 -1.0474 9.1479 4.3730 4.2699 5.3264 -9.5963 -1.0474 9.1479 4.3730 246.8241 63.8611 -19.1207 95.9138 24.3606 -14.6102 31.9882 -1.5075 0.7915 21.0667 -9532.8330 -1541.2522 -703.6732 -776.7375 386.5091 -448.6681 114.0916 1.7026 58.7882 -1918.0565 -1755.9915 -438.3821 37.4094 11.4977 -137.3803 0 -1377.004132 4.828E-9 5.741E-5 3.1745761,3.9600194,-7.1345955,-0.778753,6.8012492,3.2512229 C01 [X(C18H11Cl1O3)] 1.2249832 -0.9314567 0.3406068 @ 0.000066369 0.000020229 -0.000029681 -0.000027149 0.000170155 -0.000121910 0.000004220 0.000131226 0.000008496 0.000036042 0.000067292 0.000033381 0.000037650 0.000027731 -0.000031219 0.000094245 -0.000023847 0.000048666 -0.000021631 -0.000098629 0.000013557 -0.000010273 -0.000048690 -0.000031086 -0.000096485 0.000087729 0.000044973 0.000062250 0.000064665 0.000039625 0.000013818 -0.000187174 0.000140808 0.000022138 -0.000041847 0.000042867 -0.000004499 0.000040699 0.000027856 -0.000011708 0.000025770 -0.000006705 -0.000002529 -0.000082211 -0.000019477 -0.000038803 0.000050745 -0.000008941 -0.000121708 -0.000211061 -0.000118672 0.000028350 0.000053462 -0.000046708 -0.000044996 -0.000042848 -0.000013632 -0.000056645 0.000036919 -0.000080752 0.000077623 0.000025943 0.000027601 0.000020931 -0.000024122 0.000057652 0.000015274 0.000017298 0.000009697 -0.000008742 0.000015411 -0.000018164 0.000032726 -0.000074361 -0.000003870 0.000002067 0.000006355 0.000002562 -0.000000482 -0.000012355 0.000000383 -0.000014443 0.000002991 -0.000004431 0.000012746 -0.000020827 -0.000024542 -0.000013232 0.000000684 0.000033519 -0.000004983 0.000001685 0.000017008 -0.000006754 -0.000008982 -0.000008670 -0.000041388 0.000029966 0.000019806 299.6437999999998 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246622 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6437999999998 0 1 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2921.inp" -scrdir="/scratch/" chk=000246622-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 000246622 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000064 0.092766 0.029698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.210756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.3793963766 250 584 250 80 80 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 33 33 33 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 0 299.6437999999998 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.841273 0.000000 9.663215 3.857920 0.000000 7.553551 3.051948 2.314415 0.000000 9.220900 4.409992 3.010799 3.646326 0.000000 8.140414 3.067422 2.434627 2.439974 1.446325 0.000000 7.024323 2.408742 3.607701 2.952567 2.481142 1.411594 0.000000 9.272020 5.058518 4.423127 4.845516 1.453523 2.490973 2.854712 0.000000 7.114795 3.466908 4.831259 4.336354 2.862885 2.462807 1.430809 2.455741 0.000000 8.278830 4.652990 5.148607 5.098969 2.492236 2.847572 2.452684 1.430632 1.392868 0.000000 6.125537 1.267005 4.053512 2.869702 3.882477 2.559956 1.517442 4.363552 2.522237 3.810343 0.000000 10.431155 5.470404 2.923676 4.146212 1.437690 2.542876 3.818590 2.476705 4.298960 3.787285 5.100388 0.000000 10.505917 6.459139 5.389551 6.085198 2.497758 3.804976 4.288675 1.434031 3.764881 2.489192 5.796882 2.837901 0.000000 4.629383 2.411844 5.325572 3.649011 5.002329 3.756319 2.598786 5.304223 3.164965 4.522557 1.497141 6.253188 6.707672 0.000000 11.498674 6.751328 4.235082 5.519102 2.466012 3.809746 4.946038 2.836909 5.122046 4.267394 6.332160 1.396169 2.442249 7.440121 0.000000 11.541046 7.185497 5.322385 6.367844 2.870486 4.315723 5.145289 2.459373 4.914680 3.765217 6.635455 2.459071 1.394259 7.645335 1.430365 0.000000 8.322791 3.031726 1.400681 1.253100 2.586935 1.499864 2.476165 3.891077 3.804712 4.342410 2.896723 3.058394 5.081937 4.044059 4.453455 5.311414 0.000000 4.099858 3.690227 5.910000 4.080577 5.121080 4.091451 3.020899 5.259729 3.273969 4.448013 2.554486 6.354131 6.561230 1.420337 7.426847 7.525624 4.525466 0.000000 4.097637 2.848598 6.268848 4.568790 6.310728 5.003850 3.871928 6.630988 4.397986 5.786409 2.508319 7.538244 8.040791 1.421329 8.762484 8.992817 5.097852 2.451796 0.000000 2.789136 4.860133 7.225204 5.238455 6.478319 5.486690 4.425992 6.538592 4.536824 5.649623 3.844087 7.684975 7.773450 2.459368 8.718511 8.766355 5.836859 1.410657 2.833845 0.000000 2.791210 4.250539 7.523887 5.631965 7.458658 6.200201 5.046945 7.688888 5.405601 6.756607 3.811703 8.694730 9.061702 2.459397 9.886699 10.059477 6.294560 2.836454 1.407162 2.468838 0.000000 1.820080 5.057039 7.917595 5.893168 7.504815 6.375327 5.242790 7.624166 5.436417 6.673452 4.305566 8.734170 8.920118 2.809307 9.843052 9.934977 6.583327 2.424998 2.422805 1.409233 1.411515 0.000000 6.465759 3.655336 5.746017 5.015858 3.957538 3.446193 2.183596 3.449861 1.094854 2.163042 2.697085 5.393775 4.650019 2.923793 6.190156 5.886869 4.658734 3.021013 3.966664 4.094441 4.833972 4.861316 0.000000 8.591571 5.538371 6.224193 6.168900 3.480947 3.943759 3.448274 2.183113 2.162936 1.096209 4.680988 4.657596 2.706497 5.219246 4.893692 4.096198 5.438250 5.032086 6.409032 6.082671 7.265434 7.100114 2.497288 0.000000 10.628242 5.456935 2.229687 3.740759 2.188067 2.783551 4.185099 3.467975 4.953325 4.673149 5.246498 1.091608 3.929250 6.430109 2.158490 3.446483 2.718653 6.626346 7.638476 7.947910 8.814662 8.926375 6.032499 5.619545 0.000000 10.725922 7.104184 6.421816 6.994227 3.483288 4.671752 4.908052 2.182794 4.090922 2.702351 6.381891 3.934154 1.096302 7.171519 3.443388 2.168058 6.036404 6.945908 8.474135 8.067737 9.419904 9.216332 4.789541 2.455474 5.025524 0.000000 12.428881 7.594280 4.655677 6.127098 3.455527 4.697762 5.925229 3.932280 6.193785 5.362759 7.251989 2.158700 3.429499 8.380855 1.095392 2.188224 5.100331 8.375033 9.686954 9.655574 10.819286 10.781471 7.269386 5.970518 2.481014 4.343783 0.000000 12.493988 8.263131 6.319521 7.432897 3.965586 5.410931 6.214143 3.455112 5.888650 4.652805 7.711643 3.444383 2.166141 8.696606 2.192036 1.095210 6.381389 8.525349 10.048336 9.727869 11.092549 10.925195 6.809542 4.798323 4.341350 2.507170 2.514739 0.000000 4.957325 4.026130 5.548176 3.877160 4.381811 3.558670 2.674390 4.462046 2.823647 3.771021 2.784346 5.574135 5.690541 2.184388 6.560227 6.619180 4.162681 1.094641 3.446119 2.168242 3.930905 3.417080 2.837609 4.380294 5.925576 6.088880 7.504883 7.592016 0.000000 4.971898 2.506444 6.182974 4.727591 6.554688 5.205906 4.162219 6.960383 4.796825 6.179297 2.679509 7.735517 8.381142 2.167686 8.994796 9.289382 5.181823 3.434998 1.094840 3.928358 2.180959 3.425566 4.421748 6.839382 7.767086 8.854125 9.890948 10.356015 4.339374 0.000000 2.916011 5.828679 7.848952 5.858631 6.877395 6.041969 5.078874 6.842953 5.052962 5.986635 4.735851 8.027576 7.961967 3.455199 8.960536 8.939313 6.448898 2.184898 3.927196 1.093509 3.454779 2.177389 4.649774 6.323066 8.338041 8.192759 9.878480 9.840859 2.509931 5.021711 0.000000 2.918307 4.919619 8.332155 6.474364 8.448847 7.156565 6.013353 8.697523 6.381816 7.746325 4.690298 9.675306 10.078842 3.455718 10.890615 11.081437 7.170560 3.929898 2.182881 3.454399 1.093541 2.179333 5.763403 8.230840 9.755486 10.427954 11.815184 12.119934 5.024310 2.532449 4.349582 0.000000 9.845335 4.194832 0.996410 2.368194 3.963811 3.281141 4.339033 5.389032 5.652178 6.074658 4.523557 3.787837 6.353507 5.688567 5.057587 6.225453 1.957106 6.314588 6.495223 7.550553 7.704637 8.149251 6.507331 7.160613 2.942649 7.395049 5.350272 7.195914 6.044194 6.353037 8.192660 8.446025 0.000000 C18H11ClO3 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 0 299.6437999999998 AuxInfo=1/0/N:16,15,13,12,18,19,10,20,21,9,8,14,22,5,7,6,11,17,1,2,3,4/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,22.1/rA:33ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s2s7;s5;s8;s11;s12;s13s15;s3s4s6;s14;s14;s18;s19;s1s20s21;s9;s10;s12;s13;s15;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5749388 0.1230051 0.1107288 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= 12561 NPrTT= 64755 LenC2= 10636 LenP2D= 34294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.09D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1376.63326754396 -1375.96040317935 0.672864364613 -1376.51996773765 -0.559564558302 -1376.75140526711 -0.231437529458 -1376.98797877567 -0.236573508564 -1376.98890450290 -0.000925727223 -1377.00225351183 -0.013349008936 -1377.00407490674 -0.001821394907 -1377.00419056772 -0.000115660984 -1377.00421199528 -0.000021427556 -1377.00421322494 -0.000001229665 -1377.00416551134 0.000047713601 -1377.00416521049 0.000000300848 -1377.00416573745 -0.000000526959 -1377.00416592535 -0.000000187894 -1377.00416596948 -0.000000044131 -1377.00416597153 -0.000000002050 -1377.00416597160 -0.000000000065 -1377.00416597163 -0.000000000031 -1377.00416597161 0.000000000013 -1377.00416597 20 1.371253710521e+03 -6.657482734640e+03 2.195845461772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127528. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 8.83D+02 1.17D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.15D+02 2.32D+00. 99 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 9.50D-01 1.55D-01. 99 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 9.42D-04 4.17D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 3.11D-07 3.85D-05. 20 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.66D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.07D-14 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 509 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.839 9.272 198.148 14.170 3.898 130.209 652.669 6.808 436.670 34.937 20.705 266.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3059.100S 2018-01-29T18:42:51.000+01:00 -100.71427 -18.81837 -18.77302 -18.76273 -10.04764 -10.00141 -9.98464 -9.94861 -9.94313 -9.94246 -9.93781 -9.93494 -9.93466 -9.93444 -9.93365 -9.93064 -9.92996 -9.92982 -9.92329 -9.92278 -9.92188 -9.91748 -9.19327 -7.01899 -7.00546 -7.00484 -1.02483 -0.95854 -0.94237 -0.82383 -0.81813 -0.77802 -0.76961 -0.73167 -0.70941 -0.70278 -0.68731 -0.67858 -0.62678 -0.59559 -0.57961 -0.57650 -0.56699 -0.54271 -0.52183 -0.49338 -0.48752 -0.46870 -0.44527 -0.44147 -0.43579 -0.42501 -0.42083 -0.41623 -0.40271 -0.40148 -0.39798 -0.39127 -0.38562 -0.37125 -0.37041 -0.36418 -0.35854 -0.34987 -0.34666 -0.33984 -0.32912 -0.31983 -0.30927 -0.30789 -0.29534 -0.28185 -0.27880 -0.27374 -0.25305 -0.24331 -0.24163 -0.23500 -0.21856 -0.20905 -0.11516 -0.09689 -0.06667 -0.05958 -0.05835 -0.02342 -0.02095 -0.01030 0.03014 0.03855 0.08672 0.08847 0.09497 0.09722 0.11282 0.11333 0.12185 0.12950 0.13276 0.13806 0.14308 0.14605 0.15381 0.16134 0.16597 0.18118 0.19212 0.19660 0.20915 0.20982 0.22371 0.22688 0.23401 0.24132 0.24257 0.25036 0.25839 0.26637 0.27895 0.28453 0.29034 0.29292 0.29972 0.30588 0.30873 0.31370 0.31659 0.32500 0.32736 0.33654 0.34171 0.34339 0.34959 0.35968 0.36201 0.36282 0.37038 0.37138 0.37725 0.38454 0.38661 0.38990 0.39391 0.39966 0.40200 0.41120 0.41184 0.42377 0.42650 0.43974 0.44367 0.44796 0.45578 0.47163 0.47242 0.48592 0.48860 0.50394 0.50646 0.52068 0.52493 0.54012 0.55804 0.56701 0.57708 0.59175 0.60400 0.60797 0.61326 0.62219 0.62571 0.63218 0.63796 0.66411 0.67309 0.68169 0.69470 0.70562 0.70946 0.72808 0.73686 0.74461 0.75003 0.78010 0.80245 0.81199 0.82852 0.84117 0.87301 0.87868 0.89109 0.90200 0.91207 0.91782 0.93338 0.94276 0.95655 0.97552 0.98391 0.98660 0.98948 1.00325 1.01866 1.04083 1.05576 1.07608 1.09670 1.12078 1.14166 1.16347 1.18083 1.20188 1.20944 1.21806 1.24824 1.26602 1.31136 1.34808 1.43402 1.45099 1.45743 1.60515 1.68557 1.74737 5.86384 5.89601 5.89933 8.79595 22.22973 22.36506 22.45989 22.49184 22.51114 22.54969 22.55686 22.57263 22.57906 22.62033 22.65793 22.67500 22.67933 22.68316 22.73754 22.75515 22.75708 22.79307 41.44624 41.53904 41.55685 217.69762 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 Cl O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.041583 -0.198614 -0.421948 -0.225165 0.224853 0.054949 0.190379 0.404999 -0.389018 -0.468676 0.012901 -0.355101 -0.429047 0.331614 -0.250515 -0.241778 0.064300 -0.321986 -0.353246 -0.217563 -0.210323 -0.111377 0.264559 0.246161 0.276478 0.244132 0.232666 0.234133 0.264500 0.281325 0.259648 0.261073 0.387269 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 C C C C C C C C C C C C C C C C C C -0.041583 -0.198614 -0.034679 -0.225165 0.224853 0.054949 0.190379 0.404999 -0.124459 -0.222516 0.012901 -0.078623 -0.184915 0.331614 -0.017849 -0.007645 0.064300 -0.057486 -0.071921 0.042085 0.050751 -0.111377 0.00000 -1.08470355e+00 -1.11957973e+00 -2.32002314e-01 3.59839392e+02 9.27212951e+00 1.98147986e+02 1.41696961e+01 3.89800727e+00 1.30209225e+02 -5.5258 -2.0053 -0.0008 -0.0008 0.0012 3.5339 6.2221 34.6396 41.5201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.5374 34.6384 41.4664 59.1985 83.2456 94.0045 123.2008 151.8179 180.8570 198.5873 207.9784 232.6219 256.6585 297.2354 310.8954 349.0705 355.6385 384.4104 409.3360 426.5199 457.6179 481.0278 507.4514 513.8151 522.3426 572.5314 588.8613 605.6630 619.0377 624.1788 667.7903 680.3254 696.9056 716.8659 735.3849 747.1681 766.8064 805.9465 820.1008 834.4079 838.2073 847.0906 861.0770 891.6253 962.1879 964.6499 970.0305 984.5234 987.3428 989.7588 999.0200 1003.3335 1035.4999 1070.0121 1073.8289 1108.4352 1153.0748 1161.6512 1180.2995 1184.2785 1189.3395 1239.2288 1255.1004 1278.8603 1293.2423 1312.6616 1350.3291 1372.3190 1396.7188 1401.5622 1407.3039 1427.1636 1459.5030 1472.6052 1510.6747 1546.5658 1566.5814 1582.8930 1594.5759 1597.1504 1628.8237 1629.7665 3126.3061 3129.5809 3140.6989 3151.3752 3154.8020 3155.4719 3161.2861 3173.9338 3177.2222 3189.4859 3505.6946 9.3261 7.3460 5.0097 6.1212 5.3036 9.3999 6.3233 12.1193 7.3057 4.4419 7.1769 6.9594 7.3796 7.4872 7.2344 6.2916 7.3714 4.7659 2.9275 3.9737 4.0673 3.2729 6.0814 3.3498 6.1867 3.5598 4.2212 2.8262 3.1018 4.2535 4.1975 5.1277 4.4187 6.3524 4.9080 2.7040 1.4978 4.1672 2.7730 1.7269 1.8318 1.7001 2.3273 1.7486 7.1736 1.3690 1.3623 1.4199 1.3957 5.0410 1.3815 3.5453 2.2753 2.9530 2.5351 1.3426 1.4611 1.9085 1.1273 1.2047 1.7290 1.9552 2.0682 2.6555 1.2785 2.0613 3.7401 5.3291 4.2500 4.8294 3.0000 3.5841 2.3517 2.4511 3.4609 10.8637 8.1701 7.7853 6.1468 6.6215 6.4344 8.8946 1.0870 1.0875 1.0908 1.0894 1.0889 1.0965 1.0979 1.0962 1.0975 1.0948 1.0638 0.0000 0.0052 0.0051 0.0126 0.0217 0.0489 0.0565 0.1646 0.1408 0.1032 0.1829 0.2219 0.2864 0.3897 0.4120 0.4517 0.5493 0.4149 0.2890 0.4259 0.5018 0.4462 0.9227 0.5211 0.9945 0.6875 0.8624 0.6108 0.7003 0.9764 1.1029 1.3983 1.2644 1.9234 1.5638 0.8894 0.5189 1.5948 1.0988 0.7084 0.7583 0.7187 1.0167 0.8190 3.9130 0.7506 0.7553 0.8109 0.8016 2.9096 0.8123 2.1028 1.4374 1.9920 1.7223 0.9719 1.1446 1.5174 0.9252 0.9955 1.4410 1.7691 1.9195 2.5588 1.2598 2.0926 4.0180 5.9131 4.8849 5.5895 3.5007 4.3011 2.9515 3.1318 4.6535 15.3096 11.8136 11.4929 9.2085 9.9517 10.0578 13.9197 6.2593 6.2754 6.3396 6.3743 6.3853 6.4326 6.4646 6.5064 6.5274 6.5618 7.7033 1.2078 0.1442 0.5057 1.3419 0.0603 1.9197 1.1260 1.2569 0.3350 3.5920 2.2661 4.7085 1.0896 0.7147 1.6398 2.6348 6.6738 5.8113 0.6287 11.9189 10.5972 16.2844 20.4497 8.5989 7.0562 21.2794 30.8428 58.6168 31.6256 24.3642 13.9065 4.8833 12.7185 4.4397 8.6303 18.7261 59.5668 44.3237 51.6542 9.0998 23.5885 21.5710 39.7113 13.1013 91.2425 1.1314 1.0745 2.9465 5.1039 51.7969 0.8780 59.0399 13.6191 36.3527 220.9331 10.0865 23.0899 18.4758 25.0233 17.2260 27.8795 2.0049 170.0325 172.0437 8.6043 31.3762 23.4319 19.1633 9.8465 25.9642 11.0883 12.2616 39.3287 14.7756 11.8476 161.5657 18.9880 49.2960 60.7140 38.1133 0.4998 243.7935 0.3869 4.3672 16.2269 7.3904 0.0490 11.1022 30.3027 4.8654 2.1943 10.2037 44.1352 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.08 0.15 0.00 0.12 -0.28 -0.06 0.05 0.35 -0.26 0.07 -0.18 -0.02 0.01 0.02 -0.03 0.02 -0.01 0.02 0.02 -0.11 0.04 -0.02 -0.05 0.07 -0.01 -0.18 0.08 -0.03 -0.15 0.01 0.04 -0.15 -0.06 0.02 0.11 0.04 -0.03 -0.03 0.02 0.00 -0.07 -0.05 0.01 0.13 0.00 -0.02 0.06 -0.12 0.06 0.04 0.06 -0.02 -0.05 0.00 0.00 -0.03 0.07 -0.04 0.02 0.02 -0.03 0.04 0.05 -0.05 0.06 0.11 -0.02 -0.24 0.12 -0.05 -0.20 -0.10 0.04 0.17 0.08 -0.05 -0.09 -0.09 0.02 0.20 0.00 -0.03 0.07 0.08 -0.02 -0.08 -0.02 0.02 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