Gaussian 09 GINC-KIMIK2063 CBGUSER 000190739 EM64L-G09RevD.01 18-Oct-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 321.6973999999998 0 1 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22968.inp" -scrdir="/scratch/" chk=000190739.chk nprocshared=4 mem=3GB #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 000190739 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 16 16 17 17 18 18 19 19 20 20 22 22 22 21 7 8 13 22 15 10 15 25 15 16 27 13 9 10 11 13 12 14 23 14 24 26 17 18 19 28 20 29 21 30 21 31 32 33 34 1.7236 1.7423 1.7555 1.3556 1.4618 1.2159 1.4283 1.4219 1.021 1.4193 1.4322 1.0213 1.3196 1.4122 1.4036 1.3939 1.4806 1.4074 1.3981 1.0892 1.4 1.0982 1.0917 1.4127 1.4067 1.3941 1.0879 1.3944 1.0971 1.3975 1.0909 1.3975 1.0916 1.0949 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 10 10 15 15 15 16 2 2 2 9 8 8 11 5 5 8 9 9 14 10 10 14 3 3 7 11 11 12 4 4 5 6 6 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 3 3 3 32 32 33 2 3 5 5 5 6 6 6 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 22 22 22 8 22 15 25 25 16 27 27 13 9 10 10 11 13 13 8 12 12 14 23 23 14 24 24 7 9 9 12 26 26 5 6 6 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 32 33 34 33 34 34 94.6926 116.228 124.207 116.2616 119.5313 124.6401 119.7833 115.5766 108.6222 109.3822 130.092 120.5258 121.2754 109.3568 129.3678 118.3264 123.5774 118.0962 117.9137 120.4393 121.647 120.6216 120.0547 119.3237 125.2765 116.7773 117.9462 121.5673 119.5775 118.8552 123.5085 123.7567 112.7348 116.6384 122.8428 120.5188 119.6439 120.9975 119.3586 119.5624 120.6907 119.7469 119.1669 120.3679 120.4652 119.3764 120.1558 120.4678 119.0691 119.1993 121.7316 109.7924 101.4843 109.7878 112.2053 110.9579 112.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 22 22 13 13 13 15 15 25 25 10 10 25 25 16 16 27 27 15 15 27 27 2 2 2 2 10 10 2 2 9 9 8 8 13 13 8 8 11 11 5 5 8 8 9 9 23 23 10 10 24 24 6 6 18 18 6 6 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 31 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 8 8 13 13 22 22 22 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 9 10 7 9 32 33 34 8 12 8 12 4 6 4 6 4 5 4 5 17 18 17 18 3 9 11 13 11 13 5 12 5 12 14 23 14 23 3 7 3 7 14 24 14 24 12 26 12 26 11 26 11 26 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 1 20 1 20 1 19 1 19 0.0 0.0 179.9997 0.0022 -179.998 61.0977 179.9775 -61.1424 -179.9757 0.029 -0.0045 -179.9998 -0.0157 179.9824 -179.986 0.0121 -0.0276 179.9744 -179.9826 0.0193 -179.9427 0.0652 0.0141 -179.978 179.9999 0.0 179.9994 0.0 -0.0003 -179.9997 0.0056 -179.9988 -179.9947 0.0009 -0.0004 -180.0 179.9989 -0.0006 -179.9999 0.0 0.0007 -179.9994 179.9946 -0.0061 -0.0007 179.9986 0.0006 -179.9997 -179.9999 -0.0002 0.0 -179.9997 -179.9993 0.0009 -179.9904 0.0098 0.0019 -179.9979 179.9907 -0.0109 -0.0011 179.9973 -0.0013 179.9992 179.9986 -0.001 -0.0003 179.9999 -179.9987 0.0015 -180.0 -0.0001 -0.0004 179.9994 -179.9992 0.0009 0.0006 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 68392 LenC2= 10325 LenP2D= 32210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.51D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01266 0.01315 0.01354 0.01361 0.01402 0.01437 0.01470 0.01508 0.01757 0.01768 0.01777 0.01861 0.01978 0.01979 0.02029 0.02042 0.02044 0.02080 0.02101 0.02114 0.02115 0.02122 0.02134 0.02142 0.02144 0.02148 0.02279 0.05385 0.10109 0.10624 0.12679 0.15404 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16021 0.16299 0.16695 0.19128 0.22030 0.22106 0.22318 0.23193 0.23594 0.23744 0.24421 0.24967 0.25000 0.25000 0.25000 0.25071 0.25209 0.25783 0.26239 0.30209 0.31921 0.33592 0.33952 0.34070 0.34200 0.34252 0.34470 0.34628 0.34645 0.34748 0.34912 0.35096 0.36385 0.37845 0.39504 0.40832 0.41182 0.41595 0.41806 0.42309 0.42645 0.43971 0.44135 0.44227 0.44625 0.45094 0.45310 0.45895 0.46162 0.46516 0.48844 0.52594 0.55225 0.59499 0.89371 RFO step: Lambda=-1.04641724D-06. 1 2 0.00072070 0.00000038 0.00000088 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44896 3.45420 3.45408 2.60245 2.79949 2.38911 2.68387 2.66179 1.93257 2.65464 2.68931 1.93196 2.53260 2.68040 2.68225 2.67532 2.76032 2.68118 2.65766 2.06623 2.68224 2.06177 2.06904 2.68674 2.68530 2.66243 2.07406 2.66691 2.06125 2.66035 2.06607 2.65853 2.06696 2.08506 2.07642 2.08509 1.60574 2.02639 2.22011 2.00957 2.05349 2.22528 2.05897 1.99893 1.88321 1.91575 2.24408 2.12336 2.10519 1.93225 2.24575 2.06034 2.17369 2.04916 2.05661 2.09377 2.13280 2.10481 2.06950 2.10887 2.12070 2.07465 2.08783 2.12723 2.08980 2.06616 2.16174 2.16661 1.95484 2.04309 2.15559 2.08451 2.10858 2.09816 2.07644 2.08963 2.08735 2.10621 2.07383 2.10342 2.10593 2.09156 2.09154 2.10008 2.07875 2.08617 2.11826 1.92316 1.82507 1.92301 1.94326 1.90521 1.94321 -0.00027 0.00060 -3.14066 -0.00128 3.14000 1.05207 -3.14113 -1.05127 3.13960 -0.00164 0.00134 -3.13989 0.00061 -3.14071 3.13879 -0.00253 -0.00362 3.13769 3.13904 -0.00283 3.14010 -0.00181 -0.00254 3.13874 3.14114 -0.00013 3.14113 -0.00075 -0.00077 3.14054 0.00026 3.14152 -3.14097 0.00029 0.00055 -3.14110 -3.14070 0.00083 -3.14068 0.00060 0.00060 -3.14130 -3.14157 0.00034 0.00038 -3.14090 0.00012 -3.14147 -3.14141 0.00018 -0.00060 3.14100 3.14068 -0.00091 -3.14158 -0.00006 0.00032 -3.14135 3.14149 -0.00014 -0.00043 3.14113 0.00016 3.14146 -3.14136 -0.00006 0.00006 -3.14151 -3.14150 0.00011 3.14106 -0.00054 -0.00023 3.14135 -3.14117 0.00043 0.00040 -3.14118 -0.00004 0.00023 -0.00018 -0.00004 0.00003 -0.00020 -0.00008 0.00008 -0.00002 0.00010 0.00001 -0.00003 0.00000 0.00014 0.00020 0.00000 0.00007 -0.00003 0.00013 0.00002 0.00008 -0.00001 0.00002 0.00006 0.00006 -0.00001 0.00005 0.00003 -0.00004 0.00017 0.00006 0.00016 0.00005 0.00005 0.00003 0.00005 -0.00003 -0.00003 -0.00009 0.00008 0.00001 0.00009 -0.00004 -0.00005 -0.00003 0.00013 0.00000 -0.00013 0.00007 -0.00012 0.00005 0.00007 -0.00013 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00005 0.00014 -0.00009 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00008 -0.00004 -0.00004 0.00009 -0.00004 -0.00005 0.00010 0.00007 -0.00016 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 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 -0.00001 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 0.00000 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 -0.00023 0.00016 -0.00038 -0.00017 -0.00007 -0.00019 0.00013 0.00022 -0.00003 0.00013 0.00008 -0.00004 -0.00013 0.00010 0.00015 -0.00003 0.00025 0.00006 0.00015 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00003 0.00009 0.00002 0.00008 0.00000 0.00013 0.00003 0.00016 0.00001 0.00005 0.00001 0.00005 0.00011 -0.00026 0.00011 -0.00011 0.00000 -0.00008 0.00012 -0.00004 -0.00016 0.00010 -0.00002 -0.00008 0.00008 -0.00019 0.00011 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00009 -0.00010 -0.00011 -0.00004 0.00015 0.00000 -0.00001 0.00001 0.00017 -0.00001 -0.00013 0.00001 -0.00007 0.00006 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 0.00010 -0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00009 0.00006 -0.00016 0.00000 0.00002 0.00000 -0.00007 0.00011 -0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00009 0.00002 -0.00004 0.00003 0.00008 0.00000 0.00005 0.00015 -0.00018 0.00018 -0.00015 -0.00016 0.00017 -0.00020 0.00013 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00024 0.00105 -0.00076 0.00002 0.00008 -0.00027 -0.00027 0.00007 -0.00003 0.00023 0.00010 -0.00005 0.00002 0.00028 0.00032 -0.00006 0.00011 -0.00013 0.00018 0.00003 0.00007 0.00003 0.00003 0.00007 0.00014 -0.00011 0.00009 -0.00002 -0.00010 0.00026 0.00015 0.00023 0.00014 0.00011 0.00008 0.00011 -0.00025 0.00011 -0.00062 0.00055 0.00008 0.00055 -0.00026 -0.00029 -0.00014 0.00063 -0.00010 -0.00053 0.00032 -0.00044 0.00012 0.00032 -0.00063 0.00031 -0.00002 0.00013 -0.00011 0.00002 0.00008 -0.00011 -0.00015 -0.00005 0.00020 -0.00010 0.00000 0.00010 -0.00035 0.00072 -0.00036 -0.00029 0.00038 -0.00009 0.00002 0.00008 -0.00010 -0.00004 0.00025 -0.00020 0.00031 -0.00016 -0.00015 0.00032 -0.00011 -0.00021 0.00031 0.00021 -0.00052 0.00001 0.00017 0.00000 -0.00012 0.00006 -0.00011 -0.00006 0.00007 0.00005 -0.00012 0.00003 0.00017 0.00013 0.00009 0.00026 0.00022 0.00031 0.00026 -0.00016 0.00018 -0.00021 0.00013 0.00003 -0.00031 0.00006 -0.00028 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-0.00026 -0.00009 0.00035 -0.00010 -0.00001 0.00010 -0.00019 0.00070 -0.00050 -0.00029 0.00031 -0.00002 -0.00004 0.00010 -0.00005 -0.00007 0.00026 -0.00019 0.00040 -0.00018 -0.00023 0.00040 -0.00012 -0.00028 0.00041 0.00027 -0.00067 0.00001 0.00018 0.00000 -0.00019 0.00017 -0.00018 -0.00006 0.00007 0.00007 -0.00014 -0.00002 0.00026 0.00015 0.00005 0.00029 0.00030 0.00031 0.00032 -0.00001 -0.00001 -0.00003 -0.00002 -0.00014 -0.00014 -0.00014 -0.00014 -0.00004 -0.00001 -0.00004 -0.00001 0.00014 0.00003 -0.00007 -0.00007 -0.00006 -0.00007 0.00010 0.00009 0.00009 0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00003 -0.00009 0.00003 -0.00005 -0.00010 -0.00004 -0.00009 0.00005 0.00003 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00005 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 3.44849 3.45541 3.45294 2.60230 2.79950 2.38865 2.68373 2.66208 1.93251 2.65500 2.68949 1.93187 2.53249 2.68077 2.68272 2.67524 2.76069 2.68111 2.65799 2.06627 2.68235 2.06175 2.06909 2.68686 2.68541 2.66241 2.07417 2.66697 2.06114 2.66075 2.06625 2.65892 2.06711 2.08522 2.07651 2.08525 1.60560 2.02625 2.21960 2.01001 2.05357 2.22575 2.05883 1.99860 1.88291 1.91648 2.24396 2.12275 2.10559 1.93161 2.24598 2.06061 2.17309 2.04949 2.05656 2.09393 2.13270 2.10485 2.06967 2.10866 2.12045 2.07455 2.08818 2.12713 2.08979 2.06626 2.16155 2.16731 1.95433 2.04280 2.15590 2.08448 2.10854 2.09825 2.07639 2.08956 2.08761 2.10602 2.07424 2.10324 2.10571 2.09196 2.09142 2.09980 2.07916 2.08643 2.11759 1.92317 1.82525 1.92301 1.94307 1.90538 1.94304 -0.00033 0.00068 -3.14059 -0.00141 3.13998 1.05233 -3.14098 -1.05122 3.13989 -0.00134 0.00165 -3.13958 0.00059 -3.14072 3.13876 -0.00256 -0.00376 3.13755 3.13891 -0.00297 3.14006 -0.00183 -0.00257 3.13873 3.14128 -0.00010 3.14106 -0.00082 -0.00083 3.14047 0.00036 -3.14157 -3.14088 0.00038 0.00054 -3.14109 -3.14071 0.00085 -3.14076 0.00063 0.00051 -3.14128 3.14157 0.00024 0.00034 -3.14099 0.00018 -3.14144 -3.14138 0.00019 -0.00062 3.14100 3.14070 -0.00087 -3.14156 -0.00006 0.00031 -3.14137 3.14146 -0.00018 -0.00043 3.14111 0.00018 3.14143 -3.14133 -0.00008 0.00006 -3.14149 -3.14148 0.00016 3.14103 -0.00056 -0.00023 3.14138 -3.14114 0.00044 0.00041 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000057 0.003187 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044440e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 16 16 17 17 18 18 19 19 20 20 22 22 22 21 7 8 13 22 15 10 15 25 15 16 27 13 9 10 11 13 12 14 23 14 24 26 17 18 19 28 20 29 21 30 21 31 32 33 34 1.8251 1.8279 1.8278 1.3772 1.4814 1.2643 1.4202 1.4086 1.0227 1.4048 1.4231 1.0223 1.3402 1.4184 1.4194 1.4157 1.4607 1.4188 1.4064 1.0934 1.4194 1.091 1.0949 1.4218 1.421 1.4089 1.0975 1.4113 1.0908 1.4078 1.0933 1.4068 1.0938 1.1034 1.0988 1.1034 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 13 10 10 15 15 15 16 2 2 2 9 8 8 11 5 5 8 9 9 14 10 10 14 3 3 7 11 11 12 4 4 5 6 6 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 3 3 3 32 32 33 2 3 5 5 5 6 6 6 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 22 22 22 8 22 15 25 25 16 27 27 13 9 10 10 11 13 13 8 12 12 14 23 23 14 24 24 7 9 9 12 26 26 5 6 6 17 18 18 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 32 33 34 33 34 34 92.002 116.1038 127.2031 115.14 117.6566 127.4992 117.9703 114.5305 107.9001 109.7642 128.5763 121.6595 120.6188 110.7095 128.6717 118.0486 124.5433 117.408 117.8352 119.9643 122.2005 120.597 118.5735 120.8295 121.5074 118.8685 119.6241 121.8815 119.7364 118.3821 123.8584 124.1376 112.0039 117.0602 123.5064 119.4334 120.8129 120.2156 118.9715 119.7268 119.5962 120.6769 118.8218 120.5171 120.6611 119.8374 119.8366 120.326 119.1039 119.5286 121.3675 110.189 104.5687 110.1805 111.3405 109.1604 111.338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 22 22 13 13 13 15 15 25 25 10 10 25 25 16 16 27 27 15 15 27 27 2 2 2 2 10 10 2 2 9 9 8 8 13 13 8 8 11 11 5 5 8 8 9 9 23 23 10 10 24 24 6 6 18 18 6 6 17 17 16 16 28 28 16 16 29 29 17 17 30 30 18 18 31 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 8 8 13 13 22 22 22 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 9 10 7 9 32 33 34 8 12 8 12 4 6 4 6 4 5 4 5 17 18 17 18 3 9 11 13 11 13 5 12 5 12 14 23 14 23 3 7 3 7 14 24 14 24 12 26 12 26 11 26 11 26 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 1 20 1 20 1 19 1 -0.0156 0.0344 -179.9466 -0.0731 179.9086 60.279 -179.9734 -60.2331 179.8856 -0.0939 0.077 -179.9025 0.0348 -179.9495 179.8392 -0.1452 -0.2076 179.7767 179.8538 -0.1619 179.9142 -0.104 -0.1454 179.8364 179.9742 -0.0074 179.9733 -0.043 -0.0441 179.9396 0.0147 -180.0043 -179.9644 0.0166 0.0314 -179.9719 -179.9491 0.0476 -179.9475 0.0345 0.0346 -179.9834 180.0014 0.0193 0.0218 -179.9604 0.007 -179.9931 -179.9896 0.0103 -0.0342 179.9659 179.9475 -0.0524 -179.9991 -0.0033 0.0183 -179.9859 179.9939 -0.0081 -0.0247 179.9734 0.0093 179.9923 -179.9865 -0.0035 0.0036 -179.9954 -179.9945 0.0065 179.9696 -0.0311 -0.0134 179.9859 -179.9759 0.0248 0.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6973999999998 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.153350 0.000000 14.209994 3.830731 0.000000 6.777753 5.469116 7.676296 0.000000 8.197936 3.213049 6.037928 2.325739 0.000000 5.928021 5.233685 8.391409 2.326090 2.365605 0.000000 12.827145 1.742268 2.375962 6.819317 4.723267 6.899216 0.000000 10.620941 1.755510 3.607698 4.292403 2.431620 4.784520 2.572500 0.000000 11.835450 2.592628 2.416250 5.260064 3.735252 6.099978 2.400991 1.412228 0.000000 9.390706 2.868030 4.839082 2.900975 1.428350 3.727380 3.968404 1.403586 2.445004 0.000000 11.974687 3.936735 2.978445 5.212677 4.276274 6.544780 3.732572 2.445698 1.393945 2.848870 0.000000 9.560440 4.111022 5.126074 2.783980 2.498910 4.405890 4.878496 2.410698 2.783825 1.407398 2.442137 0.000000 12.977540 2.499036 1.355596 6.586179 4.780754 7.110205 1.319603 2.360638 1.480591 3.692401 2.598736 4.247723 0.000000 10.890298 4.516315 4.365043 4.121928 3.769094 5.798903 4.776646 2.781747 2.392146 2.438883 1.398075 1.400027 3.819714 0.000000 6.876613 4.626708 7.335596 1.215892 1.421894 1.419310 6.140317 3.766777 4.961000 2.519032 5.238375 3.006100 6.127027 4.404911 0.000000 4.497485 6.665123 9.771389 2.913825 3.734059 1.432166 8.329950 6.165671 7.440052 5.018869 7.762547 5.475952 8.509432 6.872487 2.525149 0.000000 3.989018 7.374564 10.751000 4.308081 4.769290 2.420986 9.098544 7.157763 8.501796 6.147913 8.962512 6.765484 9.442855 8.165369 3.762658 1.412725 0.000000 3.992037 7.550694 10.304307 2.787470 4.403866 2.492979 9.124952 6.763807 7.904241 5.465350 7.984664 5.568649 9.121622 6.906566 3.001846 1.406661 2.448019 0.000000 2.695210 8.763514 12.090831 5.270184 6.072366 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0.77178 -0.01155 0.09933 0.22759 1.17435 0.81400 0.75284 0.60609 0.79498 0.95870 0.85189 -0.05712 0.02538 0.25090 1.17435 0.81427 0.75479 0.67600 0.78024 0.87969 0.98279 0.11231 0.13501 0.19653 0.51389 0.21826 0.50122 0.18909 0.49788 0.20225 0.51675 0.25029 0.49810 0.20722 0.51887 0.25044 0.50155 0.18652 0.51367 0.23245 0.51309 0.23202 0.51327 0.24400 0.51530 0.25077 0.51328 0.24400 -2.4906 2.1411 -0.3986 3.3085 -141.8012 -131.7168 -146.4712 9.6851 -0.7730 -1.8020 -1.8047 8.2796 -6.4748 9.6851 -0.7730 -1.8020 -457.5343 -27.6202 46.1697 7.0848 11.5703 -1.8853 -43.1934 -2.1727 18.9878 -7.2276 -17317.8234 -1366.4470 -234.3535 -11.2932 -311.6294 178.1820 75.2664 -393.6450 94.8178 -3069.7079 -3094.1459 -306.6351 -3.1391 -155.7227 -14.6932 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 0 321.6973999999998 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.138254 0.000000 14.413619 3.919450 0.000000 7.011047 5.549558 7.824693 0.000000 8.330783 3.231731 6.083001 2.359383 0.000000 6.062095 5.129907 8.384909 2.359040 2.332413 0.000000 12.916575 1.827882 2.371034 6.951226 4.782980 6.871698 0.000000 10.765287 1.827822 3.649251 4.375360 2.434655 4.740464 2.629738 0.000000 12.048198 2.665741 2.443896 5.380858 3.751502 6.082939 2.421798 1.418404 0.000000 9.584224 2.931054 4.900982 2.972781 1.420240 3.705003 4.041389 1.419386 2.477888 0.000000 12.297672 4.029727 3.011900 5.354724 4.303030 6.572355 3.768444 2.462038 1.415719 2.884474 0.000000 9.895432 4.188871 5.184337 2.903181 2.513031 4.451454 4.945921 2.425232 2.817465 1.418818 2.470047 0.000000 13.113082 2.577434 1.377157 6.685392 4.792053 7.063453 1.340196 2.368726 1.460701 3.716184 2.592729 4.263853 0.000000 11.278483 4.604608 4.406662 4.268262 3.795022 5.856680 4.825739 2.794917 2.416917 2.465310 1.406373 1.419378 3.820312 0.000000 7.050452 4.617831 7.399756 1.264261 1.408557 1.404775 6.190963 3.778674 5.003626 2.533827 5.311182 3.076781 6.147397 4.492727 0.000000 4.640994 6.540477 9.787383 2.981730 3.709819 1.423121 8.292912 6.138553 7.454597 5.026446 7.845305 5.582047 8.475946 7.001351 2.536267 0.000000 4.105178 7.159532 10.686916 4.382303 4.728264 2.426440 8.973482 7.077161 8.455438 6.123704 8.997436 6.847928 9.335329 8.262181 3.771389 1.421760 0.000000 4.118236 7.536925 10.456298 2.893960 4.442577 2.505435 9.203830 6.842151 8.043083 5.565222 8.197559 5.779308 9.210866 7.160354 3.063522 1.420999 2.454844 0.000000 2.795064 8.568414 12.070993 5.380950 6.062364 3.731784 10.381735 8.446024 9.808516 7.431743 10.281723 8.043294 10.725836 9.462640 4.987185 2.461409 1.408898 2.841880 0.000000 2.800207 8.884614 11.866915 4.252168 5.838985 3.777009 10.580585 8.248473 9.454294 6.976451 9.588630 7.153389 10.616935 8.516189 4.470971 2.449440 2.819498 1.411270 2.454164 0.000000 1.825109 9.324958 12.593062 5.308856 6.510200 4.237241 11.096506 8.944066 10.236706 7.780212 10.527479 8.156563 11.289134 9.556255 5.249002 2.815885 2.424722 2.438550 1.407797 1.406835 0.000000 15.486039 4.548105 1.481427 9.107013 7.192896 9.424645 2.735829 4.787963 3.779602 6.141066 4.490013 6.582941 2.426215 5.878550 8.563673 10.845095 11.627885 11.625765 13.030839 13.028744 13.660943 0.000000 13.349407 4.836387 2.768380 6.372778 5.395910 7.663666 4.198116 3.450363 2.178546 3.977786 1.093401 3.469780 2.881042 2.193690 6.391259 8.927131 10.089296 9.239605 11.368427 10.620953 11.590094 4.209436 0.000000 9.160696 5.085693 6.263674 2.179879 2.754112 4.176197 5.994493 3.413130 3.908504 2.164296 3.456454 1.091041 5.353479 2.189126 2.777144 5.097940 6.454179 5.056029 7.535446 6.376227 7.483434 7.671162 4.372578 0.000000 8.483483 2.692170 6.086660 3.243537 1.022674 2.442005 4.434537 2.543224 3.959653 2.072928 4.793790 3.385004 4.728313 4.538134 2.089776 3.859944 4.608696 4.855914 6.004767 6.193375 6.662298 7.031597 5.863197 3.755161 0.000000 11.632082 5.698532 5.124920 4.678698 4.673984 6.552481 5.837311 3.889560 3.415582 3.443624 2.168916 2.165838 4.743408 1.094887 5.152663 7.575163 8.903207 7.543288 10.023938 8.836947 9.976368 6.605288 2.532233 2.499114 5.500947 0.000000 6.512244 4.650615 8.198384 3.244608 2.445455 1.022347 6.458858 4.632252 6.037352 3.861230 6.733303 4.867400 6.837393 6.214666 2.089437 2.068471 2.516909 3.376451 3.923693 4.517899 4.719486 9.112322 7.823297 4.799406 2.112107 7.026089 0.000000 4.960150 6.701474 10.409312 4.901305 4.709635 2.640845 8.529332 6.894580 8.306384 6.129662 9.008665 7.047353 9.037167 8.430246 4.043906 2.190117 1.097545 3.452593 2.165087 3.917010 3.416447 11.237219 10.099959 6.816915 4.354594 9.176024 2.280363 0.000000 4.980161 7.389738 9.976230 2.176637 4.175289 2.755630 8.945033 6.449858 7.535339 5.087122 7.524272 5.061399 8.798425 6.387460 2.772944 2.177161 3.442187 1.090766 3.932627 2.179957 3.431586 11.224609 8.527640 4.222058 4.796747 6.663463 3.755967 4.353576 0.000000 2.927109 9.175206 12.810008 6.418171 6.902322 4.603925 11.002072 9.226727 10.616140 8.301411 11.175624 9.004266 11.447639 10.421846 5.929579 3.453565 2.178241 3.935191 1.093320 3.444431 2.178777 13.694483 12.267366 8.551353 6.723642 11.026729 4.611659 2.495771 5.025944 0.000000 2.930255 9.697485 12.472802 4.688553 6.556901 4.672284 11.337173 8.909406 10.035926 7.574322 10.030493 7.563470 11.271326 8.864238 5.153581 3.441025 3.913268 2.173488 3.442724 1.093786 2.174734 13.695873 11.022603 6.681048 7.024186 9.057531 5.494019 5.010762 2.511988 4.344607 0.000000 15.471140 4.467555 2.130793 9.273309 7.268718 9.428677 2.703812 4.945013 4.106718 6.320738 4.954379 6.883738 2.724663 6.296811 8.652691 10.846741 11.558309 11.691816 12.962675 13.081604 13.651211 1.103369 4.785542 7.966858 7.019309 7.079136 9.051455 11.112580 11.348990 13.582918 13.788163 0.000000 16.411158 5.596731 2.054480 9.878619 8.086805 10.360507 3.806119 5.655456 4.498146 6.946242 4.936460 7.219089 3.298194 6.342304 9.427453 11.774026 12.610734 12.489037 14.007605 13.898140 14.587297 1.098796 4.419374 8.289739 8.003027 6.929569 10.101398 12.258901 12.027288 14.700528 14.520412 1.818561 0.000000 15.464548 4.466887 2.130696 9.269566 7.266253 9.425365 2.704051 4.943422 4.105458 6.318494 4.952953 6.881255 2.724212 6.294762 8.649424 10.842227 11.554427 11.685761 12.957934 13.074940 13.645211 1.103382 4.784680 7.963953 7.016757 7.077115 9.049107 11.110015 11.342400 13.578648 13.780632 1.798342 1.818545 0.000000 0.9074789 0.0695766 0.0646491 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 68392 LenC2= 10268 LenP2D= 31962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 231 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1749.84462557948 -1749.42865392347 0.415971656015 -1749.98625097675 -0.557597053285 -1750.20958784436 -0.223336867605 -1750.28278693018 -0.073199085817 -1750.29842879403 -0.015641863849 -1750.30203325889 -0.003604464862 -1750.30253517846 -0.000501919572 -1750.30260678215 -0.000071603693 -1750.30261394213 -0.000007159973 -1750.30262394716 -0.000010005030 -1750.30262771268 -0.000003765525 -1750.30262614044 0.000001572240 -1750.30262842198 -0.000002281539 -1750.30262849834 -0.000000076358 -1750.30262850007 -0.000000001727 -1750.30262850034 -0.000000000276 -1750.30262850033 0.000000000016 -1750.30262850038 -0.000000000054 -1750.30262850 19 1.744731888391e+03 -7.788332473866e+03 2.458733360414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.79881331e-01 8.42377116e-01 -1.56817086e-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 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.047448901 -0.005883205 0.002959918 0.027156629 0.039263726 -0.004027435 -0.002937065 -0.004074522 0.000405920 0.012103599 -0.062169147 0.008826543 0.003067880 -0.006361685 0.000954025 -0.002097301 -0.008543153 0.001026849 -0.024957571 0.009825687 -0.002434849 -0.002678913 -0.019172595 0.002429516 -0.012692018 0.017941480 -0.002960922 0.017336281 0.007640780 -0.000216288 -0.007228323 -0.011683044 0.001231266 0.014023448 -0.008838079 0.001816116 0.018735691 -0.028923789 0.004734989 -0.007342643 -0.008761946 0.000825704 -0.012043608 0.071090552 -0.010051549 -0.019118309 0.009080427 -0.002091297 -0.002858434 -0.001268379 0.000019033 -0.007820096 -0.014639380 0.001572384 0.003026780 0.007396687 -0.000832833 0.002758932 -0.003091944 0.000552846 -0.023232505 0.001729690 -0.001264082 -0.005379836 -0.007606618 0.000774264 -0.002930549 -0.000881807 -0.000013410 -0.004757111 0.005237910 -0.000884509 0.001605569 0.000658225 0.000006512 0.000318209 -0.002114357 0.000294212 -0.001214687 -0.000497433 0.000007312 -0.003085929 0.005083762 -0.000820612 0.002460140 0.005703658 -0.000616924 0.001729108 0.001254722 -0.000092418 0.000945517 -0.001209054 0.000189925 -0.001599233 0.004314607 -0.003867536 -0.006858675 0.004349612 -0.000892480 -0.001883877 0.005148613 0.002439813 0.071090552 0.013877928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1750.32032598770 -1750.32053154967 -0.000205561970 -1750.32051485821 0.000016691462 -1750.32053381967 -0.000018961463 -1750.32060886842 -0.000075048748 -1750.32061215971 -0.000003291286 -1750.32060959799 0.000002561716 -1750.32061319013 -0.000003592138 -1750.32061337083 -0.000000180706 -1750.32061337341 -0.000000002572 -1750.32061337357 -0.000000000166 -1750.32061337357 0.000000000005 -1750.32061337366 -0.000000000095 -1750.32061337 13 1.743720421944e+03 -7.741753130985e+03 2.435963576723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V -100.702907 -88.140221 -18.818247 -18.757071 -14.066634 -14.064527 -14.033731 -10.058310 -10.009164 -9.980955 -9.974573 -9.968400 -9.958007 -9.956732 -9.939943 -9.930427 -9.929709 -9.925294 -9.921371 -9.919436 -9.917432 -9.917255 -9.181913 -7.740113 -7.007672 -6.993913 -6.993646 -5.763730 -5.758474 -5.749341 -1.001214 -0.989016 -0.897773 -0.881408 -0.870229 -0.811227 -0.791291 -0.762369 -0.722897 -0.710220 -0.698988 -0.688699 -0.668436 -0.647302 -0.614837 -0.591681 -0.575333 -0.565427 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97456 1.01042 1.08740 0.92828 1.78182 1.80324 1.80251 0.22893 0.22728 0.22792 0.65702 0.92937 0.91388 0.56741 0.97074 0.98261 0.74112 1.22722 0.97940 1.00591 1.10471 0.85225 1.78841 1.79443 1.81023 0.21240 0.21129 0.20913 0.57154 0.65095 0.84953 0.34075 0.44258 0.89954 1.13235 0.85934 0.94892 0.89368 0.96776 1.16141 1.29763 0.15654 0.37869 0.46728 1.13250 0.85921 0.97063 0.86229 1.29462 1.02805 1.06722 0.43168 0.22971 0.40363 1.15908 0.83119 0.81717 0.75082 0.95855 0.97939 1.19333 0.15026 0.18655 0.49066 1.15909 0.83119 0.81743 0.75161 0.96462 0.97540 1.19118 0.16966 0.15632 0.48859 1.16016 0.82991 0.90280 0.92054 0.81411 1.03203 0.94327 0.19204 0.23568 0.37056 1.17432 0.81376 0.72257 0.83652 0.93981 0.82704 0.83706 0.14737 0.05710 0.29985 1.17429 0.81386 0.75286 0.41357 0.88082 0.92551 0.82601 -0.20626 -0.16330 0.20683 1.17434 0.81401 0.76323 0.28498 0.82845 0.92324 0.83139 -0.14151 -0.25506 0.17222 1.17436 0.81406 0.75120 0.55527 0.95068 0.90016 0.76611 0.17058 0.09927 0.22947 1.17435 0.81407 0.75334 0.55816 0.96363 0.89368 0.76513 0.09865 0.08383 0.23160 1.17442 0.81388 0.78418 0.25600 0.81813 0.88932 0.81987 -0.00316 0.08851 0.19612 1.17440 0.81412 0.75431 0.53394 0.90727 0.94207 0.75864 -0.07642 0.14657 0.24750 1.17445 0.81436 0.79034 0.12717 0.84485 0.85925 0.79411 0.13319 0.03881 0.14591 1.17439 0.81413 0.76646 0.29586 0.80352 0.95298 0.81442 -0.10161 -0.20753 0.19014 1.17433 0.81412 0.74708 0.55054 0.91534 0.91154 0.80184 0.12980 0.13311 0.26407 1.17435 0.81410 0.75298 0.54845 0.92202 0.93387 0.77009 0.02117 0.14641 0.23104 1.17438 0.81411 0.75447 0.51223 0.91725 0.92531 0.77380 0.02191 0.06884 0.22235 1.17439 0.81406 0.75345 0.53656 0.91796 0.92923 0.76744 -0.00143 0.07751 0.23056 1.17448 0.81402 0.74856 0.64568 0.74722 0.94926 0.84176 -0.04322 -0.00533 0.24842 1.17437 0.81429 0.75258 0.68284 0.80366 0.84526 0.97798 0.12710 0.12786 0.19966 0.51144 0.22191 0.50449 0.18563 0.49846 0.20221 0.51463 0.25371 0.49897 0.20517 0.51482 0.26199 0.50434 0.18384 0.51157 0.23263 0.51114 0.23372 0.50955 0.24585 0.51338 0.25166 0.50955 0.24589 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 Cl S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061247 0.308590 -0.263592 -0.279538 -0.517016 -0.505078 -0.401088 -0.655420 0.375820 0.604724 -0.411153 -0.336442 0.162734 -0.202417 0.277551 0.497238 -0.441768 -0.314474 -0.184654 -0.199728 -0.120854 -0.505599 0.266644 0.309875 0.299327 0.231662 0.295854 0.223192 0.311813 0.255795 0.255140 0.244600 0.234952 0.244556 0.00000 -1.22040064e+00 8.60785738e-01 -1.69833655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1019 2.1879 -0.4317 3.8204 -145.4918 -132.6236 -147.3349 8.0346 -0.6956 -1.9484 -3.6750 9.1932 -5.5181 8.0346 -0.6956 -1.9484 -515.8006 -29.2999 46.3356 -5.0628 8.7691 -3.1834 -46.5705 -2.7501 18.5047 -6.3713 -17928.6886 -1460.6174 -236.5932 -339.8881 -289.9665 72.4600 74.9907 -389.3968 96.0994 -3091.1286 -3157.8388 -325.0481 -21.2900 -152.8007 -57.5140 0 -1750.3206134 5.697E-9 1.124E-4 -2.7322955,6.8348863,-4.1025908,5.9735313,-0.5171688,-1.4486103 C01 [X(C15H12Cl1N3O2S1)] -1.2204006 0.8607857 -0.1698337 @ -0.000043568 -0.000009071 -0.000001635 0.000295347 -0.000146210 0.000022477 0.000051331 0.000019721 -0.000006697 -0.000117957 0.000177635 -0.000019509 -0.000152999 0.000039178 -0.000005931 0.000012777 0.000114562 -0.000015407 -0.000283239 -0.000014578 -0.000016022 -0.000162663 0.000522214 -0.000081231 -0.000031743 -0.000309237 0.000040513 0.000127256 -0.000109299 0.000022158 -0.000113858 0.000096749 -0.000011608 0.000154676 0.000090484 0.000005696 0.000025258 0.000053805 -0.000000944 0.000050968 -0.000108026 0.000023803 0.000125312 -0.000359661 0.000037677 -0.000050311 0.000005910 -0.000000456 0.000051534 0.000041264 -0.000008845 -0.000036919 -0.000099574 0.000012818 -0.000255581 0.000004415 -0.000015811 -0.000202920 0.000018994 -0.000008322 0.000451483 -0.000024273 0.000024476 0.000032697 -0.000034633 0.000004289 -0.000009269 -0.000020259 0.000009594 -0.000017185 -0.000009634 0.000006084 0.000036671 -0.000015743 0.000003961 -0.000007125 -0.000016084 0.000013157 0.000018018 -0.000026318 -0.000001420 -0.000008271 0.000044923 -0.000014943 0.000046134 0.000011603 0.000007248 0.000034498 0.000047631 -0.000013293 0.000029550 -0.000044174 0.000012771 -0.000004138 0.000014085 -0.000060147 -0.000038469 0.000009814 -0.000005366 -0.000007292 0.000033787 0.000040863 321.6973999999998 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000190739 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6973999999998 0 1 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23531.inp" -scrdir="/scratch/" chk=000190739-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190739 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000508 0.000119 0.083667 0.019700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.937730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.7484925447 260 600 260 86 86 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 34 34 34 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 0 321.6973999999998 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.138254 0.000000 14.413619 3.919451 0.000000 7.011047 5.549559 7.824693 0.000000 8.330784 3.231731 6.083001 2.359383 0.000000 6.062095 5.129908 8.384909 2.359040 2.332414 0.000000 12.916575 1.827882 2.371035 6.951226 4.782980 6.871698 0.000000 10.765287 1.827822 3.649251 4.375360 2.434655 4.740465 2.629738 0.000000 12.048198 2.665741 2.443896 5.380859 3.751502 6.082940 2.421798 1.418404 0.000000 9.584224 2.931054 4.900982 2.972782 1.420240 3.705004 4.041389 1.419386 2.477888 0.000000 12.297672 4.029727 3.011900 5.354724 4.303029 6.572355 3.768443 2.462038 1.415718 2.884473 0.000000 9.895433 4.188871 5.184336 2.903182 2.513031 4.451455 4.945920 2.425231 2.817465 1.418817 2.470047 0.000000 13.113082 2.577434 1.377157 6.685392 4.792052 7.063454 1.340196 2.368726 1.460700 3.716184 2.592728 4.263852 0.000000 11.278484 4.604608 4.406662 4.268263 3.795022 5.856681 4.825739 2.794917 2.416917 2.465310 1.406373 1.419378 3.820312 0.000000 7.050452 4.617832 7.399756 1.264261 1.408557 1.404775 6.190963 3.778674 5.003627 2.533827 5.311181 3.076781 6.147396 4.492727 0.000000 4.640993 6.540478 9.787384 2.981729 3.709820 1.423121 8.292912 6.138553 7.454597 5.026446 7.845305 5.582047 8.475946 7.001351 2.536268 0.000000 4.105178 7.159532 10.686916 4.382302 4.728264 2.426440 8.973481 7.077161 8.455439 6.123704 8.997435 6.847928 9.335329 8.262181 3.771389 1.421760 0.000000 4.118236 7.536925 10.456298 2.893959 4.442577 2.505435 9.203830 6.842151 8.043084 5.565222 8.197559 5.779308 9.210866 7.160355 3.063522 1.420999 2.454844 0.000000 2.795064 8.568414 12.070994 5.380950 6.062364 3.731784 10.381735 8.446024 9.808517 7.431743 10.281723 8.043294 10.725836 9.462640 4.987185 2.461409 1.408898 2.841880 0.000000 2.800207 8.884614 11.866916 4.252168 5.838986 3.777009 10.580585 8.248473 9.454295 6.976452 9.588630 7.153389 10.616935 8.516190 4.470972 2.449439 2.819498 1.411270 2.454164 0.000000 1.825109 9.324958 12.593062 5.308856 6.510200 4.237240 11.096505 8.944065 10.236706 7.780212 10.527479 8.156563 11.289133 9.556255 5.249002 2.815884 2.424721 2.438550 1.407797 1.406835 0.000000 15.486039 4.548105 1.481427 9.107013 7.192896 9.424646 2.735829 4.787963 3.779601 6.141067 4.490013 6.582941 2.426216 5.878551 8.563673 10.845095 11.627885 11.625766 13.030839 13.028745 13.660942 0.000000 13.349407 4.836386 2.768380 6.372778 5.395909 7.663666 4.198115 3.450362 2.178545 3.977786 1.093401 3.469780 2.881041 2.193689 6.391258 8.927131 10.089296 9.239605 11.368427 10.620953 11.590094 4.209436 0.000000 9.160696 5.085693 6.263674 2.179879 2.754112 4.176198 5.994492 3.413129 3.908504 2.164295 3.456453 1.091041 5.353478 2.189126 2.777144 5.097940 6.454179 5.056030 7.535446 6.376228 7.483434 7.671162 4.372577 0.000000 8.483484 2.692169 6.086661 3.243538 1.022674 2.442006 4.434536 2.543225 3.959654 2.072929 4.793790 3.385005 4.728313 4.538135 2.089777 3.859945 4.608696 4.855914 6.004767 6.193376 6.662298 7.031597 5.863197 3.755161 0.000000 11.632082 5.698532 5.124920 4.678699 4.673983 6.552482 5.837310 3.889559 3.415581 3.443623 2.168916 2.165838 4.743407 1.094886 5.152663 7.575163 8.903207 7.543288 10.023938 8.836948 9.976368 6.605288 2.532233 2.499114 5.500947 0.000000 6.512244 4.650615 8.198384 3.244608 2.445455 1.022347 6.458859 4.632253 6.037353 3.861230 6.733302 4.867400 6.837394 6.214667 2.089437 2.068471 2.516909 3.376451 3.923693 4.517899 4.719485 9.112322 7.823297 4.799405 2.112107 7.026089 0.000000 4.960150 6.701475 10.409312 4.901306 4.709636 2.640846 8.529332 6.894581 8.306385 6.129663 9.008665 7.047354 9.037167 8.430247 4.043906 2.190117 1.097546 3.452594 2.165087 3.917011 3.416447 11.237220 10.099960 6.816916 4.354594 9.176024 2.280363 0.000000 4.980161 7.389738 9.976230 2.176636 4.175290 2.755631 8.945033 6.449858 7.535340 5.087122 7.524271 5.061400 8.798425 6.387460 2.772944 2.177161 3.442187 1.090766 3.932627 2.179957 3.431586 11.224609 8.527640 4.222058 4.796748 6.663463 3.755967 4.353577 0.000000 2.927109 9.175205 12.810008 6.418171 6.902322 4.603925 11.002071 9.226727 10.616140 8.301411 11.175624 9.004266 11.447639 10.421847 5.929579 3.453565 2.178241 3.935192 1.093320 3.444431 2.178777 13.694483 12.267365 8.551353 6.723641 11.026729 4.611658 2.495770 5.025944 0.000000 2.930255 9.697486 12.472802 4.688553 6.556901 4.672284 11.337173 8.909406 10.035927 7.574322 10.030492 7.563471 11.271326 8.864238 5.153581 3.441025 3.913268 2.173488 3.442724 1.093786 2.174734 13.695873 11.022603 6.681049 7.024187 9.057532 5.494018 5.010762 2.511988 4.344607 0.000000 15.471140 4.467555 2.130793 9.273310 7.268718 9.428678 2.703813 4.945013 4.106717 6.320738 4.954379 6.883737 2.724663 6.296811 8.652692 10.846742 11.558309 11.691817 12.962675 13.081604 13.651211 1.103369 4.785541 7.966857 7.019309 7.079135 9.051456 11.112580 11.348990 13.582918 13.788163 0.000000 16.411158 5.596731 2.054480 9.878619 8.086805 10.360507 3.806119 5.655456 4.498146 6.946242 4.936460 7.219089 3.298195 6.342304 9.427453 11.774026 12.610733 12.489037 14.007605 13.898141 14.587297 1.098795 4.419374 8.289739 8.003027 6.929568 10.101399 12.258902 12.027288 14.700527 14.520412 1.818561 0.000000 15.464548 4.466887 2.130697 9.269567 7.266253 9.425366 2.704052 4.943423 4.105458 6.318494 4.952953 6.881255 2.724212 6.294762 8.649424 10.842228 11.554428 11.685761 12.957934 13.074941 13.645211 1.103382 4.784680 7.963953 7.016757 7.077115 9.049108 11.110015 11.342400 13.578648 13.780632 1.798342 1.818545 0.000000 C15H12ClN3O2S 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 0 321.6973999999998 AuxInfo=1/0/N:22,14,11,12,19,20,17,18,21,16,9,10,8,13,15,1,6,5,7,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;s2;s8;s5s8;s9;s10;s3s7s9;s11s12;s4s5s6;s6;s16;s16;s17;s18;s1s19s20;s3;s11;s12;s5;s14;s6;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9074789 0.0695766 0.0646491 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= 68392 LenC2= 10268 LenP2D= 31962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 231 231 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1749.87512775309 -1749.15207992954 0.723047823551 -1749.82621109282 -0.674131163277 -1750.27053546467 -0.444324371851 -1750.27945719414 -0.008921729470 -1750.31485950513 -0.035402310996 -1750.31958421391 -0.004724708776 -1750.32037114737 -0.000786933464 -1750.32045804464 -0.000086897269 -1750.32047332172 -0.000015277078 -1750.32054562640 -0.000072304682 -1750.32054439417 0.000001232237 -1750.32054767602 -0.000003281850 -1750.32055029964 -0.000002623621 -1750.32055075787 -0.000000458229 -1750.32055077182 -0.000000013951 -1750.32055077302 -0.000000001203 -1750.32055077312 -0.000000000100 -1750.32055077312 0.000000000002 -1750.32055077311 0.000000000014 -1750.32055077 20 1.743720765182e+03 -7.741754158130e+03 2.435964349630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224962 IEndB= 224962 NGot= 402653184 MDV= 402512723 LenX= 402512723 LenY= 402444682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 8.33D+02 1.47D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.67D+02 3.05D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.43D+00 1.62D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.40D-03 4.52D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.71D-07 1.08D-04. 24 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.07D-11 7.01D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 6.52D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.540 5.430 223.577 0.021 0.184 85.389 657.912 22.470 538.081 0.061 0.615 127.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3153.100S 2017-10-18T03:09:28.000+02:00 -100.70290 -88.14021 -18.81824 -18.75705 -14.06663 -14.06453 -14.03372 -10.05830 -10.00916 -9.98095 -9.97457 -9.96840 -9.95800 -9.95673 -9.93994 -9.93042 -9.92970 -9.92529 -9.92137 -9.91943 -9.91743 -9.91725 -9.18191 -7.74010 -7.00767 -6.99391 -6.99364 -5.76372 -5.75846 -5.74933 -1.00121 -0.98901 -0.89777 -0.88140 -0.87022 -0.81123 -0.79129 -0.76237 -0.72289 -0.71022 -0.69898 -0.68870 -0.66843 -0.64730 -0.61483 -0.59168 -0.57533 -0.56542 -0.54817 -0.53157 -0.51773 -0.50910 -0.49136 -0.45563 -0.44615 -0.43722 -0.42875 -0.42652 -0.42333 -0.42295 -0.41519 -0.40733 -0.39703 -0.39010 -0.38272 -0.37819 -0.36496 -0.36295 -0.34712 -0.34015 -0.33939 -0.32925 -0.32275 -0.31432 -0.30791 -0.29388 -0.28529 -0.26946 -0.26534 -0.26063 -0.24557 -0.23854 -0.23593 -0.22975 -0.20861 -0.19558 -0.08025 -0.07245 -0.06158 -0.05647 -0.04101 -0.01600 -0.01024 0.00154 0.01350 0.01606 0.04210 0.07974 0.08599 0.08825 0.09846 0.10118 0.10988 0.11542 0.13371 0.13557 0.14513 0.14894 0.15435 0.16141 0.16607 0.16842 0.17646 0.19283 0.19622 0.21059 0.21160 0.22025 0.22351 0.23419 0.23608 0.23811 0.25424 0.26168 0.26219 0.26583 0.27650 0.27662 0.28511 0.29183 0.29247 0.30052 0.30336 0.31162 0.31779 0.32568 0.32598 0.33335 0.34153 0.34819 0.34878 0.36034 0.36132 0.36819 0.37544 0.38103 0.38431 0.38890 0.39213 0.39505 0.39693 0.40675 0.41017 0.41772 0.41833 0.43740 0.44447 0.45271 0.45287 0.46476 0.47231 0.47702 0.48602 0.49205 0.50427 0.51925 0.52532 0.53346 0.55216 0.55414 0.56357 0.56860 0.59758 0.60699 0.60759 0.61631 0.61681 0.62197 0.64010 0.66500 0.67257 0.68592 0.68815 0.69580 0.70360 0.73283 0.74551 0.76663 0.76853 0.78094 0.78251 0.79215 0.79936 0.81974 0.84898 0.85956 0.87218 0.90017 0.91630 0.93007 0.93642 0.95203 0.96178 0.97396 0.99791 1.01381 1.02014 1.02660 1.04290 1.05298 1.08509 1.09459 1.10102 1.11070 1.12170 1.13609 1.17533 1.17935 1.20062 1.23418 1.25125 1.29477 1.35657 1.36174 1.39399 1.43127 1.47481 1.49802 1.72030 1.75016 5.06611 5.10993 5.18841 5.87494 5.90634 5.90972 7.42401 8.80717 22.24863 22.29285 22.39074 22.50479 22.51045 22.51412 22.55541 22.56181 22.60800 22.60963 22.66413 22.67632 22.70353 22.75663 22.78128 31.45000 31.48600 31.50570 41.52684 41.53730 191.67989 217.70881 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 Cl S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.061227 0.308412 -0.263580 -0.279728 -0.517086 -0.505262 -0.401117 -0.655040 0.375727 0.604932 -0.411148 -0.336818 0.162770 -0.202512 0.278012 0.497594 -0.441693 -0.314783 -0.184700 -0.199701 -0.120923 -0.505588 0.266614 0.309958 0.299317 0.231687 0.295873 0.223213 0.311786 0.255800 0.255111 0.244601 0.234947 0.244550 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 S O O N N N C C C C C C C C C C C C C C C -0.061227 0.308412 -0.263580 -0.279728 -0.217769 -0.209388 -0.401117 -0.655040 0.375727 0.604932 -0.144534 -0.026860 0.162770 0.029175 0.278012 0.497594 -0.218480 -0.002996 0.071099 0.055410 -0.120923 0.218510 0.00000 1.22008299e+00 -8.77396049e-01 7.08070622e-04 4.13540056e+02 5.42971953e+00 2.23577440e+02 2.12834491e-02 1.83724083e-01 8.53887657e+01 -13.2598 -3.8130 -3.1964 -0.0013 -0.0008 -0.0007 6.7395 19.9793 43.6600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6143 19.9546 43.6575 44.9803 60.1694 82.0222 110.1096 118.8441 133.6805 155.1028 164.4791 192.0243 200.5385 241.0275 243.9158 289.1270 292.7378 307.9619 312.8110 364.7404 395.3018 409.6591 428.9593 437.7904 479.1999 499.0495 508.9897 518.0114 551.4735 552.6386 603.0856 609.4763 624.4083 663.9085 691.0138 696.2171 697.2828 702.1495 718.4792 768.3093 778.3634 809.1856 812.8939 835.3647 842.8594 891.3772 929.0325 933.0674 955.9686 977.0357 992.5954 993.8109 1022.4739 1033.2790 1075.2519 1087.4221 1115.0580 1115.9683 1152.0802 1169.7338 1179.4732 1184.8701 1202.5571 1260.7574 1293.7859 1301.2762 1353.0271 1359.6135 1375.9545 1401.9924 1410.6608 1411.7812 1449.2468 1460.9346 1464.3570 1478.4935 1482.6060 1510.5191 1519.1129 1592.5364 1596.9683 1603.8852 1608.8246 1655.8528 3000.1452 3100.7381 3116.4826 3148.4916 3148.9944 3166.6021 3175.0421 3175.2424 3198.1456 3200.4206 3512.6164 3528.3020 4.5550 7.5103 7.9798 6.2860 5.9146 4.1494 7.7884 3.4920 4.7715 1.1572 6.6105 5.9946 5.5156 8.2403 3.6771 6.1956 9.4957 4.8422 4.3101 5.7920 9.8020 3.0050 1.7764 8.9470 5.3601 13.1097 2.6157 6.6713 4.2278 8.0732 1.2353 8.1489 7.2002 6.4597 7.2440 8.4711 7.2740 4.1882 3.2663 7.1503 6.8354 1.4018 1.5406 6.2096 1.4152 6.4648 1.3700 1.3602 8.2042 1.3194 4.2954 1.3236 6.2701 5.7171 2.5534 1.7555 1.2558 1.3323 1.5464 1.5369 2.6097 1.1319 1.6807 2.1280 1.3446 2.1576 2.9771 4.1308 5.6538 4.3639 2.0357 8.2468 1.0497 1.9893 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