Gaussian 09 GINC-KIMIK2068 CBGUSER 000285616 EM64L-G09RevD.01 28-Mar-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 273.6512999999998 0 1 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13037.inp" -scrdir="/scratch/" chk=000285616.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 000285616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 3 4 9 11 12 8 12 27 8 10 19 20 21 22 12 23 24 13 25 26 14 15 28 29 30 16 31 17 32 18 33 18 34 1.7217 1.4447 1.4616 1.7627 1.7337 1.219 1.4855 1.3878 1.0333 1.5362 1.534 1.1076 1.1089 1.1171 1.1127 1.5186 1.1174 1.1108 1.5267 1.1085 1.1077 1.399 1.399 1.0958 1.0966 1.0961 1.3971 1.0973 1.3973 1.0972 1.3982 1.0906 1.398 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 4 4 9 8 8 12 8 8 8 10 10 19 6 6 6 7 7 21 2 2 2 12 12 23 7 7 7 13 13 25 2 2 14 5 5 6 10 10 10 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 9 11 9 11 11 12 27 27 10 19 20 19 20 20 7 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 15 15 6 9 9 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 119.5685 109.2503 108.9425 106.3139 108.4122 103.1026 120.0924 115.9931 121.9653 110.933 110.4732 109.867 110.057 109.965 105.4043 111.0878 109.3805 107.8529 110.3874 110.8845 107.1291 115.0138 111.4472 112.3524 106.2119 107.8077 103.1611 111.4927 109.8533 110.0461 109.619 109.6762 106.0043 119.7909 119.8048 120.3702 122.8359 120.9975 116.0052 111.2065 111.5814 111.6983 107.383 107.4743 107.2627 120.2199 120.1865 119.5888 120.2053 120.2778 119.5122 118.5034 120.7857 120.7086 118.5133 120.7606 120.7238 118.9115 118.9248 122.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 11 11 11 3 3 4 4 9 9 12 12 12 27 27 27 8 8 27 27 10 10 10 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 2 2 23 23 24 24 7 7 7 25 25 25 26 26 26 2 2 15 15 2 2 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 23 24 12 23 24 12 23 24 14 15 14 15 14 15 7 21 22 7 21 22 5 9 5 9 6 21 22 6 21 22 6 21 22 13 25 26 13 25 26 13 25 26 5 6 5 6 5 6 28 29 30 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 16 74.5957 -46.3557 -161.5723 -55.7072 -176.6585 68.1249 -169.6624 69.3862 -45.8304 -152.2185 25.669 -20.6039 157.2836 91.8197 -90.2928 104.1557 -17.9477 -134.1354 -60.2714 177.6251 61.4375 9.1317 -175.4484 172.6065 -11.9736 177.6364 -60.8472 57.7145 55.3086 176.8249 -64.6134 -60.5651 60.9512 179.5129 -179.8727 58.4028 -57.9429 -57.3032 -179.0277 64.6267 58.3862 -63.3383 -179.6839 -135.2042 49.285 -11.434 173.0552 98.5918 -76.919 -179.7743 -59.9003 60.1566 -57.9141 61.9599 -177.9833 58.0824 177.9564 -61.9868 179.6325 0.4277 1.7571 -177.4477 -179.6513 -0.4433 -1.7762 177.4319 -0.6778 179.8722 178.5318 -0.9183 0.7156 -179.8278 -178.4986 0.958 179.8167 -0.385 -0.7328 179.0655 -179.8356 0.3661 0.7076 -179.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 11026 NPrTT= 54380 LenC2= 9033 LenP2D= 27956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.95D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00056 0.00292 0.00314 0.00376 0.00427 0.00836 0.01293 0.01787 0.02107 0.02109 0.02115 0.02117 0.02119 0.02119 0.02121 0.02134 0.02844 0.03536 0.03564 0.03603 0.04169 0.04805 0.04833 0.04845 0.05349 0.05502 0.05567 0.05827 0.07745 0.08186 0.08328 0.09212 0.09496 0.09600 0.12101 0.12196 0.12790 0.13084 0.13862 0.14202 0.15820 0.15959 0.15997 0.16000 0.16002 0.16013 0.16062 0.18135 0.19605 0.20482 0.21787 0.21892 0.21993 0.22035 0.22741 0.23083 0.23471 0.24350 0.24874 0.24998 0.25553 0.27062 0.28939 0.29152 0.29204 0.29991 0.31874 0.32309 0.32533 0.32616 0.32722 0.32764 0.32843 0.32856 0.33483 0.33981 0.33990 0.34076 0.34114 0.34281 0.34727 0.34741 0.34909 0.41843 0.41912 0.42028 0.45539 0.45828 0.45954 0.46734 0.49336 0.56025 0.58901 0.85292 0.95473 RFO step: Lambda=-8.07358861D-09. 1 2 3 0.00172200 0.00000102 0.00000000 0.00000056 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.43102 3.08429 3.13035 3.72020 3.57226 2.40292 2.78759 2.58072 1.96228 2.92309 2.92032 2.09454 2.09190 2.08725 2.09123 2.90474 2.07802 2.08467 2.91742 2.09573 2.09679 2.65459 2.65447 2.08887 2.09007 2.09045 2.67058 2.06887 2.67023 2.06934 2.66687 2.06614 2.66634 2.06592 2.12252 1.89481 1.88089 1.84598 1.85306 1.84966 2.12485 2.09200 2.06186 1.95285 1.91223 1.89972 1.91471 1.91633 1.86590 1.96991 1.88108 1.88697 1.91555 1.91955 1.88863 2.00655 1.81286 1.81287 1.92460 1.95390 1.94659 1.96422 1.90693 1.90959 1.91160 1.91095 1.85748 2.06898 2.05178 2.16140 2.19391 2.04033 2.04717 1.94454 1.93595 1.93774 1.88227 1.88223 1.87846 2.05901 2.10631 2.11728 2.05945 2.10543 2.11787 2.07409 2.10591 2.10316 2.07393 2.10596 2.10328 2.07272 2.07225 2.13815 1.41061 -0.69376 -2.73172 -0.89355 -2.99792 1.24731 -2.85618 1.32263 -0.71533 -2.70656 0.38822 -0.40692 2.68786 1.55079 -1.63762 1.61862 -0.49951 -2.53729 -1.41956 2.74549 0.70771 0.07417 -3.13362 3.11407 -0.09372 3.11781 -1.06689 1.00900 0.99029 3.08877 -1.11852 -1.04440 1.05408 3.12997 3.13945 1.01198 -1.01521 -1.01763 3.13808 1.11089 1.02808 -1.09940 -3.12658 -2.63184 0.57003 -0.58997 2.61190 1.58816 -1.49316 -3.13646 -1.03935 1.04845 -1.01163 1.08548 -3.10991 1.01897 3.11609 -1.07931 3.11626 0.01099 0.02464 -3.08063 -3.11742 -0.00730 -0.02534 3.08478 -0.00410 -3.13784 3.10093 -0.03281 0.00547 3.14033 -3.10442 0.03044 3.13926 -0.01487 -0.01017 3.11888 -3.13996 0.01417 0.00835 -3.12071 -0.00001 0.00000 -0.00004 0.00000 0.00004 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 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00008 0.00006 0.00005 0.00020 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00013 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-0.00003 0.00007 -0.00001 0.00007 0.00001 0.00009 0.00003 0.00002 -0.00007 -0.00008 0.00002 0.00000 -0.00006 -0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 3.43097 3.08420 3.13033 3.72020 3.57251 2.40290 2.78759 2.58074 1.96225 2.92308 2.92030 2.09454 2.09190 2.08725 2.09122 2.90469 2.07802 2.08468 2.91743 2.09573 2.09679 2.65458 2.65445 2.08887 2.09007 2.09045 2.67059 2.06886 2.67024 2.06934 2.66688 2.06614 2.66634 2.06592 2.12252 1.89497 1.88081 1.84580 1.85319 1.84962 2.12482 2.09202 2.06188 1.95290 1.91222 1.89970 1.91471 1.91630 1.86591 1.96988 1.88110 1.88695 1.91554 1.91961 1.88862 2.00635 1.81300 1.81276 1.92467 1.95401 1.94657 1.96418 1.90693 1.90962 1.91161 1.91096 1.85749 2.06904 2.05168 2.16144 2.19386 2.04048 2.04708 1.94455 1.93595 1.93774 1.88227 1.88223 1.87846 2.05898 2.10640 2.11721 2.05943 2.10538 2.11794 2.07410 2.10591 2.10315 2.07394 2.10596 2.10326 2.07272 2.07226 2.13814 1.40947 -0.69498 -2.73293 -0.89468 -2.99913 1.24612 -2.85737 1.32136 -0.71658 -2.70780 0.38699 -0.40812 2.68667 1.54942 -1.63897 1.61769 -0.50043 -2.53820 -1.42050 2.74457 0.70680 0.07422 -3.13354 3.11412 -0.09363 3.11793 -1.06678 1.00914 0.99038 3.08886 -1.11842 -1.04430 1.05418 3.13009 3.13939 1.01194 -1.01527 -1.01767 3.13807 1.11086 1.02803 -1.09942 -3.12663 -2.63109 0.57074 -0.58912 2.61272 1.58910 -1.49224 -3.13644 -1.03931 1.04847 -1.01164 1.08548 -3.10992 1.01899 3.11611 -1.07930 3.11625 0.01107 0.02461 -3.08056 -3.11743 -0.00723 -0.02534 3.08487 -0.00407 -3.13782 3.10087 -0.03288 0.00548 3.14033 -3.10448 0.03036 3.13923 -0.01487 -0.01019 3.11889 -3.13996 0.01415 0.00837 -3.12071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.006702 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 3 4 9 11 12 8 12 27 8 10 19 20 21 22 12 23 24 13 25 26 14 15 28 29 30 16 31 17 32 18 33 18 34 1.8156 1.6321 1.6565 1.9686 1.8904 1.2716 1.4751 1.3657 1.0384 1.5468 1.5454 1.1084 1.107 1.1045 1.1066 1.5371 1.0996 1.1032 1.5438 1.109 1.1096 1.4047 1.4047 1.1054 1.106 1.1062 1.4132 1.0948 1.413 1.095 1.4112 1.0934 1.411 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 3 4 4 9 8 8 12 8 8 8 10 10 19 6 6 6 7 7 21 2 2 2 12 12 23 7 7 7 13 13 25 2 2 14 5 5 6 10 10 10 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 9 11 9 11 11 12 27 27 10 19 20 19 20 20 7 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 15 15 6 9 9 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 16 17 17 121.6113 108.5649 107.7669 105.7671 106.1724 105.9774 121.7451 119.8629 118.1357 111.8902 109.5628 108.8461 109.7045 109.7977 106.9083 112.8676 107.7778 108.1157 109.7531 109.9819 108.2106 114.9667 103.8695 103.8695 110.2713 111.9504 111.5316 112.5415 109.2593 109.4114 109.5267 109.4894 106.4258 118.5439 117.5582 123.8391 125.7017 116.9026 117.2941 111.414 110.922 111.0244 107.8461 107.844 107.6279 117.9726 120.6825 121.3113 117.9977 120.6322 121.3449 118.8364 120.6596 120.5025 118.8274 120.6627 120.5088 118.7583 118.731 122.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 11 11 11 3 3 4 4 9 9 12 12 12 27 27 27 8 8 27 27 10 10 10 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 2 2 23 23 24 24 7 7 7 25 25 25 26 26 26 2 2 15 15 2 2 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 23 24 12 23 24 12 23 24 14 15 14 15 14 15 7 21 22 7 21 22 5 9 5 9 6 21 22 6 21 22 6 21 22 13 25 26 13 25 26 13 25 26 5 6 5 6 5 6 28 29 30 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 1 17 1 17 1 16 1 80.8222 -39.7496 -156.5159 -51.1964 -171.7682 71.4655 -163.6473 75.781 -40.9854 -155.0743 22.2431 -23.3145 154.0029 88.8536 -93.829 92.7403 -28.62 -145.3763 -81.3347 157.3049 40.5487 4.2497 -179.5432 178.4233 -5.3696 178.6372 -61.1284 57.8114 56.7392 176.9736 -64.0866 -59.84 60.3944 179.3342 179.8775 57.9821 -58.1671 -58.3059 179.7988 63.6495 58.9045 -62.9908 -179.14 -150.7934 32.6601 -33.8028 149.6507 90.9947 -85.5519 -179.7059 -59.5502 60.0716 -57.9623 62.1935 -178.1847 58.3828 178.5386 -61.8397 178.5487 0.6296 1.412 -176.507 -178.6149 -0.4181 -1.4521 176.7447 -0.2349 -179.785 177.6703 -1.8797 0.3131 179.9276 -177.8701 1.7443 179.8665 -0.8518 -0.5827 178.6989 -179.9066 0.8117 0.4784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6512999999998 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223903 0.000000 6.827984 1.444717 0.000000 6.825062 1.461596 2.511465 0.000000 9.154413 3.791383 4.065375 4.287522 0.000000 8.891573 3.123921 3.810523 2.773744 2.290613 0.000000 10.978655 4.844830 4.948600 4.306572 3.758515 2.491717 0.000000 10.374961 4.500475 4.950490 4.042484 2.811788 1.485517 1.536159 0.000000 6.851133 1.762721 2.621758 2.586669 2.387224 2.465818 4.663836 3.852741 0.000000 12.501605 6.377515 6.425444 5.803944 4.841035 3.847039 1.533986 2.529171 6.102070 0.000000 4.490259 1.733682 2.592102 2.596655 5.086639 4.609928 6.535906 6.064749 2.738322 8.067541 0.000000 8.351914 2.770730 3.325344 3.100425 1.219040 1.387841 3.437032 2.490037 1.518568 4.761611 4.140626 0.000000 13.258187 7.099168 6.914398 6.509873 6.005285 5.020949 2.529844 3.890250 7.113413 1.526723 8.806508 5.891437 0.000000 3.984194 2.715314 3.830649 2.932515 5.908845 5.087546 7.121286 6.541987 3.543102 8.623294 1.399001 4.864207 9.423099 0.000000 3.984454 2.715465 2.957897 3.854657 5.712835 5.682306 7.517485 7.105372 3.527538 9.041914 1.398955 4.972878 9.713405 2.427608 0.000000 2.691970 4.017048 4.976292 4.314922 7.111805 6.440601 8.517276 7.902528 4.739364 10.017577 2.424205 6.136739 10.815941 1.397137 2.809744 0.000000 2.692006 4.017230 4.334900 4.992997 6.948409 6.923871 8.854031 8.378714 4.727582 10.383182 2.424163 6.223914 11.072030 2.809521 1.397338 2.447578 0.000000 1.721661 4.502251 5.152153 5.150868 7.541441 7.221676 9.270096 8.702385 5.203697 10.796376 2.768631 6.697059 11.547216 2.402381 2.402525 1.398209 1.398032 0.000000 10.647219 4.636091 4.803473 3.834079 4.440759 2.720800 1.107640 2.185618 4.813712 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-111.8596 -120.0507 -131.2596 8.2096 -4.6155 4.9215 9.1970 1.0060 -10.2030 8.2096 -4.6155 4.9215 83.8041 -69.9622 -60.4052 -20.0907 -18.3346 -31.7884 -0.6815 -15.7919 -16.4790 8.4549 -10972.2999 -669.1582 -811.3909 248.0528 168.5642 117.5781 37.0336 106.8005 34.2654 -1869.2009 -2056.0421 -274.6355 58.3345 22.4282 72.7185 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 0 273.6512999999998 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458352 0.000000 7.110795 1.632136 0.000000 7.098874 1.656511 2.870915 0.000000 9.600104 4.082603 4.561513 4.601922 0.000000 9.231300 3.158626 3.936114 2.841474 2.347054 0.000000 11.471809 5.071375 5.175633 4.685430 3.654488 2.518354 0.000000 10.689466 4.568878 5.140404 4.070040 2.893580 1.475131 1.546830 0.000000 7.278645 1.968647 2.930085 2.896869 2.397586 2.480516 4.685423 3.869103 0.000000 12.974680 6.603123 6.694443 6.098871 4.790916 3.882030 1.545365 2.561888 6.140416 0.000000 4.568382 1.890359 2.849609 2.839342 5.471727 4.822786 6.929857 6.281081 3.081842 8.450222 0.000000 8.768435 2.965277 3.672768 3.333024 1.271570 1.365656 3.368836 2.482111 1.537124 4.730036 4.466566 0.000000 13.877518 7.429427 7.208236 7.021919 5.879329 5.086875 2.569196 3.943559 7.168641 1.543833 9.315181 5.849435 0.000000 4.099544 2.843330 4.096173 3.096198 6.165052 5.285913 7.545131 6.702534 3.826595 9.001409 1.404749 5.106860 9.990850 0.000000 4.098836 2.829061 3.100748 4.080835 6.161191 5.871865 7.825232 7.321660 3.866132 9.368825 1.404683 5.321639 10.111323 2.478727 0.000000 2.784525 4.157568 5.225527 4.482386 7.393016 6.671970 8.954926 8.091766 5.049308 10.412533 2.415120 6.410632 11.399809 1.413212 2.851146 0.000000 2.783911 4.147847 4.489504 5.210302 7.389375 7.144139 9.191618 8.610493 5.078948 10.731043 2.415223 6.582385 11.505258 2.851571 1.413027 2.474391 0.000000 1.815615 4.642768 5.356508 5.344652 7.903246 7.456829 9.663881 8.918730 5.542178 11.172411 2.752775 7.019754 12.063640 2.431587 2.431072 1.411247 1.410965 0.000000 11.157843 4.768484 4.770199 4.226564 4.324303 2.754481 1.108383 2.183884 4.830569 2.184425 6.625656 3.759219 2.804149 7.236106 7.525418 8.643006 8.886178 9.352085 0.000000 11.391602 4.975456 4.834005 4.954883 3.238561 2.766388 1.106984 2.173556 4.456585 2.184579 6.841598 3.181254 2.809760 7.630224 7.573282 9.015874 8.967642 9.581549 1.779784 0.000000 11.138955 5.199012 5.792636 4.897930 2.521466 2.095455 2.183460 1.104523 4.097542 2.815801 6.827439 2.591516 4.248116 7.251525 7.816474 8.599762 9.080092 9.397415 3.096706 2.508004 0.000000 10.936774 5.043098 5.787478 4.192415 3.836946 2.101381 2.187971 1.106630 4.536045 2.793688 6.651087 3.302341 4.236339 6.868451 7.814592 8.240592 9.042799 9.201350 2.548573 3.093266 1.791246 0.000000 7.273263 2.474395 2.926859 3.774252 2.573580 3.342340 5.239826 4.615435 1.099640 6.683467 3.326562 2.177890 7.585629 4.302040 3.710028 5.370869 4.909918 5.594232 5.431261 4.789832 4.728522 5.415313 0.000000 6.803594 2.476634 3.762708 3.130910 2.957684 2.993577 5.417708 4.358167 1.103161 6.805251 3.015389 2.201688 7.960181 3.396343 3.930784 4.521768 4.934724 5.150461 5.592065 5.324498 4.503309 4.844348 1.821155 0.000000 13.373091 7.077249 7.236562 6.693453 4.597816 4.167403 2.179139 2.784291 6.310866 1.109011 8.888320 4.808129 2.181254 9.436769 9.789765 10.832575 11.140668 11.583437 3.096859 2.533133 2.582709 3.108780 6.791535 6.919494 0.000000 13.174612 6.934534 7.197541 6.174574 5.414544 4.157406 2.181527 2.788373 6.579011 1.109574 8.723875 5.206397 2.181191 9.120685 9.754225 10.523811 11.076326 11.394623 2.539459 3.098315 3.151094 2.561404 7.257495 7.124838 1.776789 0.000000 8.648790 2.624889 3.566204 1.895203 3.246759 1.038396 3.029957 2.186251 2.601594 4.410499 4.250927 2.068990 5.524162 4.612084 5.404750 6.019200 6.644964 6.874519 2.884608 3.406097 3.015123 2.436376 3.573514 3.022128 4.883586 4.534431 0.000000 14.931399 8.493803 8.311188 8.022386 6.746185 6.019198 3.533341 4.758953 8.170268 2.202592 10.374592 6.796904 1.105383 11.006694 11.197411 12.418801 12.587739 13.119333 3.821810 3.823765 4.938409 4.919640 8.600146 8.919075 2.526634 2.528990 6.479929 0.000000 13.857219 7.408034 7.007374 7.245983 5.673224 5.256789 2.831422 4.266446 7.067161 2.196859 9.294472 5.788220 1.106019 10.100346 9.961801 11.493296 11.371824 12.043356 3.161109 2.620083 4.460047 4.800367 7.327487 7.943538 2.546763 3.106978 5.780823 1.787314 0.000000 13.669981 7.276400 6.972566 6.772072 6.359892 5.252876 2.837169 4.272206 7.313374 2.198308 9.141774 6.128791 1.106219 9.809112 9.932122 11.206234 11.313866 11.866141 2.619654 3.176515 4.815488 4.466094 7.768122 8.128225 3.107845 2.545802 5.491963 1.787453 1.785506 0.000000 4.975927 2.955514 4.416939 2.637901 5.994725 4.821125 7.093821 6.150584 3.828090 8.476213 2.177484 4.869189 9.544310 1.094797 3.461090 2.191769 3.945424 3.435777 6.785427 7.326262 6.732145 6.165647 4.545489 3.317554 8.921610 8.482060 4.076729 10.515118 9.762664 9.365287 0.000000 4.975728 2.930542 2.634133 4.399646 5.984858 5.890230 7.606393 7.282908 3.894499 9.146910 2.177098 5.254849 9.763437 3.461050 1.095045 3.945332 2.192161 3.435782 7.316093 7.220361 7.760510 7.897413 3.509397 4.225392 9.564076 9.638793 5.526197 10.861705 9.508514 9.589574 4.349071 0.000000 2.913111 5.026721 6.203434 5.085199 8.103311 7.275871 9.596133 8.640781 5.834364 11.001224 3.416497 7.110519 12.052603 2.183675 3.944298 1.093353 3.459378 2.180231 9.285182 9.750684 9.141199 8.670543 6.254029 5.183197 11.415868 11.019845 6.592369 13.038958 12.221507 11.855302 2.539896 5.038397 0.000000 2.912264 5.012364 5.089406 6.186476 8.096593 8.025472 9.981803 9.481438 5.878703 11.526844 3.416442 7.380746 12.227421 3.944629 2.183445 3.459372 1.093238 2.179949 9.680484 9.671734 9.924219 9.978199 5.546647 5.807412 11.925671 11.934324 7.576124 13.320710 12.019674 12.033771 5.038393 2.540354 4.353388 0.000000 1.0891538 0.1034282 0.1026859 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= 206 206 206 206 206 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 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 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 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= 11026 NPrTT= 54380 LenC2= 8849 LenP2D= 27193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 204 204 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1603.41210656247 -1603.12654346539 0.285563097076 -1603.69385455862 -0.567311093230 -1603.58959024702 0.104264311606 -1604.02051390638 -0.430923659360 -1604.06987410198 -0.049360195602 -1604.07763317800 -0.007759076022 -1604.07904110360 -0.001407925595 -1604.07917930487 -0.000138201268 -1604.07920588775 -0.000026582882 -1604.07921364739 -0.000007759644 -1604.07917244143 0.000041205960 -1604.07917217252 0.000000268913 -1604.07917258730 -0.000000414783 -1604.07917275620 -0.000000168898 -1604.07917280267 -0.000000046476 -1604.07917280553 -0.000000002858 -1604.07917280579 -0.000000000262 -1604.07917280579 0.000000000001 -1604.07917280585 -0.000000000062 -1604.07917281 20 1.600132451325e+03 -6.896237109214e+03 2.133210529258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11410212e+00 9.85380620e-01 5.68159034e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043603955 0.005812402 0.004665070 -0.061445645 0.003307490 0.097734560 0.031806083 -0.156318352 -0.112331928 0.069557783 0.158651296 -0.045142142 0.026719244 -0.053443657 0.036597697 0.008685145 -0.000862034 0.001336997 -0.000145267 -0.001617546 0.000594212 -0.005030094 0.000590633 0.006802758 0.004672322 -0.022827611 0.070950097 0.001451341 0.000099088 0.001420879 -0.058302224 0.009306067 0.004335545 -0.007562503 0.054446063 -0.033388645 0.005262002 -0.000660563 -0.002262615 0.009595922 0.013544493 0.002992830 0.005766938 -0.016040136 -0.002127234 0.001765447 0.005015142 -0.000089846 0.000286287 -0.005236044 -0.001576213 0.020168798 -0.002808776 -0.001594099 0.000236527 0.002295375 0.000344107 0.000310972 0.000055550 0.002288565 -0.006228903 0.004739126 -0.005728854 0.000674531 -0.002163134 -0.002354330 0.001805997 0.005910214 -0.011126888 -0.000877757 0.004371610 -0.009962702 -0.000793409 -0.000512405 0.000345342 -0.000572872 0.001299692 0.000296168 -0.005233810 -0.006587166 0.003099405 0.006758232 0.000358619 -0.000413214 -0.002057176 -0.005700635 -0.001211805 -0.002677867 0.004752052 -0.003778635 0.000399122 -0.001438551 -0.000646527 0.000867816 0.001230072 -0.000267699 -0.000993504 0.001529086 0.000270094 -0.001265523 -0.001097460 -0.000070949 0.158651296 0.032145413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.16652988111 -1604.16654802611 -0.000018144994 -1604.16654797425 0.000000051859 -1604.16654807772 -0.000000103468 -1604.16654810455 -0.000000026836 -1604.16654811214 -0.000000007589 -1604.16654811279 -0.000000000648 -1604.16654811285 -0.000000000059 -1604.16654811285 0.000000000000 -1604.16654811281 0.000000000035 -1604.16654811 10 1.598188809753e+03 -6.775277436607e+03 2.074260221794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -100.730928 -88.304975 -18.777413 -18.776803 -18.748163 -14.030202 -10.020033 -10.005077 -9.982581 -9.971210 -9.963125 -9.962601 -9.959355 -9.959002 -9.934001 -9.893046 -9.892256 -9.880274 -9.209903 -7.897312 -7.035815 -7.021961 -7.021381 -5.917218 -5.915317 -5.914221 -0.979347 -0.958149 -0.889550 -0.851626 -0.848153 -0.801796 -0.741631 -0.731945 -0.721288 -0.707122 -0.659607 -0.632690 -0.605265 -0.582859 -0.567572 -0.534427 -0.521104 -0.512026 -0.481566 -0.468410 -0.462306 -0.450211 -0.444805 -0.431906 -0.428417 -0.417066 -0.409509 -0.396777 -0.389171 -0.387658 -0.374768 -0.366790 -0.361610 -0.356738 -0.350567 -0.333023 -0.326750 -0.310352 -0.301442 -0.295361 -0.291209 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97473 1.01024 1.09132 0.92828 1.78197 1.80328 1.80210 0.22881 0.22715 0.22770 0.66020 0.93150 0.91135 0.55441 0.95917 0.96152 0.74104 1.22737 0.97788 1.00535 1.12864 0.63512 1.79747 1.79626 1.79758 0.20960 0.20837 0.20935 0.70074 0.69860 0.70386 0.53423 0.30767 0.45143 1.13288 0.85890 0.98032 1.02171 1.23204 0.98842 1.03508 0.49995 0.38470 0.39375 1.13283 0.85897 0.97266 1.01900 1.18811 0.84671 1.23395 0.47549 0.31292 0.52600 1.13255 0.85916 0.97611 0.86332 1.21507 1.10369 1.04781 0.38554 0.32942 0.34198 1.15919 0.83112 0.82807 0.70764 0.98024 1.03558 1.09092 0.15567 0.20340 0.35577 1.17431 0.81426 0.72768 0.60375 0.86339 0.91504 0.87692 0.05716 0.18502 0.11151 1.17432 0.81425 0.73284 0.64122 0.75135 0.94187 0.93974 0.03778 0.19736 0.15000 1.17445 0.81388 0.73322 0.80173 0.88779 0.95111 0.77757 0.15392 0.23715 0.13250 1.17430 0.81431 0.72410 0.60873 0.85602 0.90649 0.88934 0.07555 0.16564 0.12637 1.17445 0.81393 0.74829 0.57157 0.78777 0.93200 0.85336 -0.04457 -0.00858 0.21911 1.17451 0.81424 0.79073 0.21134 0.87235 0.82561 0.79643 0.05573 0.07888 0.12054 1.17426 0.81437 0.72487 0.68673 0.90611 0.91039 0.88384 0.20450 0.21718 0.16931 1.17440 0.81407 0.75688 0.54010 0.92489 0.91709 0.76838 0.03671 0.11476 0.19171 1.17440 0.81407 0.75733 0.53798 0.90801 0.92474 0.77745 -0.02350 0.15973 0.20546 1.17439 0.81410 0.75600 0.52261 0.90352 0.91804 0.79036 -0.02246 0.11236 0.21356 1.17439 0.81410 0.75609 0.52326 0.91962 0.90606 0.78637 0.04202 0.07195 0.18871 1.17453 0.81399 0.75574 0.63705 0.76581 0.93583 0.82500 -0.03995 0.02316 0.21250 0.51242 0.29043 0.51206 0.26686 0.50936 0.24752 0.51392 0.27049 0.49972 0.20197 0.50167 0.21461 0.51348 0.28581 0.51392 0.29560 0.46852 0.17309 0.51127 0.27254 0.51050 0.27404 0.51062 0.27738 0.50533 0.20020 0.50486 0.19929 0.50904 0.22001 0.50898 0.21916 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.021584 0.869438 -0.527749 -0.566644 -0.254658 -0.347597 -0.329038 -0.380740 -0.663322 -0.340856 -0.047318 0.259639 -0.691561 -0.238970 -0.235648 -0.182484 -0.182565 -0.103658 0.197148 0.221080 0.243117 0.215593 0.298304 0.283714 0.200711 0.190485 0.358397 0.216194 0.215455 0.211992 0.294472 0.295846 0.270955 0.271852 0.00000 -9.71791873e-01 6.95524924e-01 6.08263928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4700 1.7678 1.5461 3.4083 -114.0298 -120.8958 -132.8469 8.9602 -5.5294 6.8950 8.5610 1.6950 -10.2560 8.9602 -5.5294 6.8950 125.4176 -89.0634 -62.1066 -10.7221 -15.0476 -41.7920 3.2251 -16.2740 -14.1756 1.1290 -12115.1282 -692.9292 -831.7776 309.2862 237.6920 133.0418 12.9110 166.5560 -3.7863 -2038.6650 -2232.2238 -273.9450 78.7214 37.1426 81.7051 0 -1604.1665481 4.023E-9 9.732E-6 6.3649231,1.2601788,-7.6251018,6.6617053,-4.1109455,5.1262868 C01 [X(C12H16Cl1N1O3S1)] -0.9717919 0.6955249 0.6082639 @ 0.000013610 -0.000003272 0.000001386 0.000047167 0.000032544 -0.000014352 -0.000005319 -0.000003424 0.000002432 -0.000012319 -0.000043185 0.000004197 0.000000696 0.000004014 0.000004052 0.000003758 -0.000004787 -0.000007919 -0.000000389 0.000001543 -0.000000409 -0.000000410 0.000003128 -0.000002989 0.000016053 0.000005719 0.000002978 -0.000000720 0.000002897 -0.000002894 -0.000045608 0.000000574 0.000006208 -0.000003834 0.000010741 -0.000003205 -0.000001722 -0.000002299 -0.000002753 0.000008944 -0.000008446 0.000006188 0.000001978 -0.000002869 -0.000005261 0.000002279 -0.000000888 -0.000001895 0.000004886 -0.000000699 0.000006936 -0.000019645 -0.000001170 0.000003864 -0.000000034 -0.000001952 -0.000001888 0.000001051 -0.000001053 -0.000000456 0.000000787 0.000005118 -0.000000485 -0.000001298 0.000003322 -0.000004277 -0.000002567 0.000002530 0.000009502 -0.000000829 0.000003713 0.000001862 -0.000000485 0.000003168 -0.000002367 -0.000000726 0.000001076 -0.000005012 -0.000001073 0.000002363 0.000003422 -0.000001339 -0.000000052 -0.000003394 0.000000030 -0.000000462 0.000000041 -0.000001072 -0.000003136 -0.000002566 -0.000004242 0.000002156 -0.000002276 0.000003416 -0.000002748 0.000007019 -0.000000813 -0.000000368 -0.000001738 -0.000000214 -0.000003799 0.000006049 273.6512999999998 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285616 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6512999999998 0 1 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14029.inp" -scrdir="/scratch/" chk=000285616-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 000285616 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000151 0.000031 0.085949 0.029272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.276276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.6618486164 228 520 228 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 273.6512999999998 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458352 0.000000 7.110795 1.632136 0.000000 7.098874 1.656510 2.870915 0.000000 9.600104 4.082603 4.561513 4.601922 0.000000 9.231300 3.158625 3.936113 2.841474 2.347054 0.000000 11.471810 5.071375 5.175633 4.685430 3.654489 2.518354 0.000000 10.689466 4.568877 5.140403 4.070040 2.893580 1.475131 1.546830 0.000000 7.278645 1.968646 2.930085 2.896869 2.397586 2.480517 4.685424 3.869103 0.000000 12.974680 6.603123 6.694443 6.098871 4.790916 3.882030 1.545364 2.561888 6.140416 0.000000 4.568382 1.890360 2.849609 2.839342 5.471727 4.822786 6.929858 6.281081 3.081843 8.450222 0.000000 8.768435 2.965276 3.672768 3.333024 1.271570 1.365656 3.368837 2.482111 1.537124 4.730036 4.466566 0.000000 13.877518 7.429427 7.208236 7.021920 5.879330 5.086876 2.569196 3.943560 7.168642 1.543834 9.315181 5.849435 0.000000 4.099544 2.843330 4.096173 3.096198 6.165052 5.285913 7.545132 6.702534 3.826595 9.001409 1.404748 5.106859 9.990851 0.000000 4.098837 2.829061 3.100748 4.080834 6.161190 5.871865 7.825231 7.321659 3.866131 9.368824 1.404683 5.321638 10.111323 2.478726 0.000000 2.784525 4.157569 5.225528 4.482386 7.393016 6.671970 8.954926 8.091766 5.049308 10.412533 2.415120 6.410632 11.399809 1.413212 2.851146 0.000000 2.783911 4.147847 4.489504 5.210302 7.389375 7.144139 9.191618 8.610493 5.078948 10.731043 2.415223 6.582385 11.505259 2.851570 1.413027 2.474391 0.000000 1.815615 4.642769 5.356508 5.344652 7.903246 7.456829 9.663881 8.918730 5.542177 11.172411 2.752775 7.019754 12.063640 2.431587 2.431072 1.411247 1.410965 0.000000 11.157843 4.768483 4.770198 4.226564 4.324304 2.754481 1.108384 2.183884 4.830569 2.184425 6.625656 3.759219 2.804150 7.236106 7.525417 8.643006 8.886177 9.352085 0.000000 11.391602 4.975456 4.834004 4.954882 3.238562 2.766388 1.106984 2.173555 4.456585 2.184579 6.841598 3.181254 2.809760 7.630223 7.573281 9.015873 8.967642 9.581549 1.779783 0.000000 11.138956 5.199011 5.792636 4.897930 2.521466 2.095454 2.183459 1.104522 4.097542 2.815801 6.827439 2.591516 4.248116 7.251525 7.816473 8.599762 9.080092 9.397415 3.096706 2.508003 0.000000 10.936775 5.043097 5.787479 4.192415 3.836947 2.101382 2.187972 1.106631 4.536046 2.793688 6.651088 3.302342 4.236340 6.868451 7.814592 8.240592 9.042799 9.201351 2.548574 3.093266 1.791246 0.000000 7.273263 2.474395 2.926858 3.774252 2.573580 3.342339 5.239826 4.615435 1.099640 6.683467 3.326562 2.177890 7.585629 4.302040 3.710028 5.370869 4.909918 5.594232 5.431260 4.789832 4.728521 5.415313 0.000000 6.803594 2.476634 3.762708 3.130910 2.957684 2.993577 5.417708 4.358167 1.103162 6.805251 3.015389 2.201688 7.960182 3.396343 3.930784 4.521768 4.934723 5.150461 5.592065 5.324498 4.503309 4.844349 1.821156 0.000000 13.373091 7.077248 7.236562 6.693453 4.597816 4.167403 2.179139 2.784291 6.310867 1.109011 8.888320 4.808129 2.181254 9.436769 9.789764 10.832576 11.140668 11.583437 3.096859 2.533133 2.582709 3.108780 6.791535 6.919494 0.000000 13.174613 6.934533 7.197540 6.174574 5.414544 4.157406 2.181527 2.788373 6.579011 1.109574 8.723875 5.206397 2.181191 9.120685 9.754225 10.523811 11.076326 11.394623 2.539459 3.098314 3.151094 2.561404 7.257494 7.124838 1.776789 0.000000 8.648790 2.624888 3.566204 1.895203 3.246759 1.038396 3.029958 2.186251 2.601594 4.410500 4.250927 2.068990 5.524162 4.612084 5.404749 6.019200 6.644964 6.874519 2.884608 3.406097 3.015123 2.436376 3.573514 3.022128 4.883586 4.534431 0.000000 14.931399 8.493803 8.311188 8.022387 6.746186 6.019198 3.533341 4.758953 8.170269 2.202593 10.374592 6.796905 1.105383 11.006694 11.197411 12.418801 12.587739 13.119333 3.821810 3.823766 4.938409 4.919640 8.600146 8.919076 2.526635 2.528990 6.479929 0.000000 13.857219 7.408034 7.007373 7.245983 5.673224 5.256789 2.831421 4.266446 7.067161 2.196859 9.294472 5.788220 1.106018 10.100346 9.961800 11.493296 11.371824 12.043356 3.161109 2.620083 4.460047 4.800367 7.327486 7.943538 2.546763 3.106977 5.780823 1.787314 0.000000 13.669981 7.276400 6.972566 6.772073 6.359894 5.252877 2.837170 4.272207 7.313375 2.198308 9.141775 6.128792 1.106220 9.809113 9.932122 11.206235 11.313867 11.866142 2.619655 3.176516 4.815488 4.466095 7.768122 8.128225 3.107846 2.545802 5.491964 1.787452 1.785506 0.000000 4.975928 2.955514 4.416940 2.637901 5.994725 4.821125 7.093821 6.150584 3.828090 8.476213 2.177484 4.869189 9.544311 1.094797 3.461089 2.191768 3.945424 3.435777 6.785427 7.326262 6.732145 6.165648 4.545489 3.317554 8.921610 8.482060 4.076729 10.515118 9.762664 9.365288 0.000000 4.975729 2.930542 2.634133 4.399646 5.984858 5.890230 7.606393 7.282907 3.894498 9.146910 2.177098 5.254849 9.763437 3.461050 1.095045 3.945333 2.192161 3.435782 7.316092 7.220361 7.760509 7.897413 3.509396 4.225392 9.564076 9.638793 5.526196 10.861705 9.508514 9.589574 4.349071 0.000000 2.913112 5.026721 6.203434 5.085199 8.103311 7.275871 9.596133 8.640781 5.834364 11.001224 3.416496 7.110518 12.052603 2.183674 3.944297 1.093352 3.459378 2.180231 9.285181 9.750683 9.141199 8.670543 6.254029 5.183196 11.415868 11.019845 6.592369 13.038958 12.221507 11.855303 2.539896 5.038397 0.000000 2.912264 5.012364 5.089405 6.186475 8.096593 8.025471 9.981803 9.481437 5.878702 11.526843 3.416441 7.380746 12.227421 3.944628 2.183445 3.459373 1.093238 2.179949 9.680483 9.671733 9.924218 9.978199 5.546646 5.807411 11.925670 11.934324 7.576123 13.320709 12.019674 12.033771 5.038393 2.540354 4.353388 0.000000 C12H16ClNO3S 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 0 273.6512999999998 AuxInfo=1/0/N:13,10,7,16,17,14,15,8,9,18,11,12,1,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:34ClSO1O1O1NCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;;;;s6s7;s2;s7;s2;s5s6s9;s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0891538 0.1034282 0.1026858 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= 11026 NPrTT= 54380 LenC2= 8849 LenP2D= 27193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 204 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1603.44987903981 -1602.61838762422 0.831491415586 -1603.52564973298 -0.907262108755 -1603.50171648384 0.023933249142 -1604.00776678533 -0.506050301496 -1604.07049887974 -0.062732094410 -1604.14455916062 -0.074060280876 -1604.16097883301 -0.016419672394 -1604.16595856130 -0.004979728289 -1604.16645009023 -0.000491528929 -1604.16648801069 -0.000037920456 -1604.16649065952 -0.000002648835 -1604.16651676740 -0.000026107882 -1604.16651689235 -0.000000124949 -1604.16651679521 0.000000097144 -1604.16651698755 -0.000000192345 -1604.16651704483 -0.000000057283 -1604.16651704894 -0.000000004108 -1604.16651704928 -0.000000000336 -1604.16651704930 -0.000000000022 -1604.16651704932 -0.000000000019 -1604.16651705 21 1.598189088861e+03 -6.775277952552e+03 2.074260498025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789270. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.44D+02 8.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.29D+02 3.89D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.77D-01 1.23D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 9.29D-04 3.98D-03. 73 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.19D-07 5.00D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.72D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 4.17D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.552 2.499 128.517 0.839 -9.777 153.113 425.695 9.883 260.329 5.304 -28.776 373.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010.500S 2018-03-28T19:49:37.000+02:00 -100.73092 -88.30497 -18.77741 -18.77679 -18.74816 -14.03020 -10.02003 -10.00507 -9.98258 -9.97120 -9.96312 -9.96260 -9.95935 -9.95900 -9.93400 -9.89305 -9.89226 -9.88028 -9.20990 -7.89731 -7.03581 -7.02196 -7.02138 -5.91721 -5.91531 -5.91422 -0.97934 -0.95815 -0.88955 -0.85163 -0.84815 -0.80179 -0.74163 -0.73194 -0.72129 -0.70712 -0.65961 -0.63269 -0.60526 -0.58286 -0.56757 -0.53443 -0.52111 -0.51202 -0.48156 -0.46841 -0.46230 -0.45021 -0.44480 -0.43190 -0.42841 -0.41707 -0.40951 -0.39678 -0.38917 -0.38765 -0.37477 -0.36679 -0.36161 -0.35674 -0.35057 -0.33302 -0.32675 -0.31035 -0.30144 -0.29536 -0.29121 -0.28067 -0.27838 -0.26674 -0.26176 -0.25552 -0.25193 -0.24843 -0.22269 -0.21885 -0.10082 -0.09592 -0.08852 -0.04561 -0.04046 -0.03035 -0.01646 -0.00986 0.05368 0.06495 0.08285 0.08518 0.09068 0.10201 0.11582 0.12062 0.12398 0.12836 0.12891 0.14092 0.15232 0.15582 0.16618 0.16952 0.17157 0.17548 0.18020 0.18118 0.18650 0.20032 0.21059 0.22396 0.22871 0.23363 0.24757 0.24971 0.25914 0.26189 0.26928 0.27357 0.28200 0.29505 0.29958 0.30277 0.30619 0.31348 0.31940 0.32659 0.33267 0.34492 0.35056 0.35187 0.35753 0.36355 0.37162 0.37475 0.38326 0.39040 0.39596 0.40390 0.41279 0.41805 0.43319 0.44644 0.46200 0.48056 0.48395 0.48825 0.49937 0.50979 0.55331 0.56486 0.57084 0.57923 0.59375 0.59646 0.62215 0.63348 0.65784 0.66091 0.67114 0.69317 0.70215 0.72174 0.73151 0.75043 0.76032 0.77798 0.79401 0.81089 0.81976 0.83298 0.84949 0.85520 0.86813 0.88926 0.91305 0.93132 0.93955 0.94774 0.95977 0.97517 0.99678 1.00280 1.01026 1.01839 1.02776 1.07241 1.07911 1.08473 1.10575 1.12910 1.13787 1.14407 1.16713 1.17815 1.19555 1.21931 1.27469 1.31061 1.33289 1.39810 1.42076 1.50261 1.52086 1.67435 5.06093 5.13462 5.15135 5.84773 5.87968 5.88226 7.37623 8.77691 22.22577 22.38914 22.46640 22.49506 22.52358 22.57395 22.58327 22.58579 22.64064 22.64439 22.66457 22.72676 31.48337 41.40936 41.43468 41.54204 191.62299 217.67632 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.021565 0.869598 -0.527808 -0.566656 -0.254678 -0.347621 -0.329090 -0.380659 -0.663316 -0.340913 -0.047373 0.259697 -0.691536 -0.238972 -0.235632 -0.182456 -0.182575 -0.103683 0.197157 0.221085 0.243081 0.215583 0.298287 0.283689 0.200719 0.190499 0.358373 0.216195 0.215454 0.211996 0.294481 0.295836 0.270942 0.271861 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 Cl S O O O N C C C C C C C C C C C C -0.021565 0.869598 -0.527808 -0.566656 -0.254678 0.010752 0.089152 0.078005 -0.081339 0.050305 -0.047373 0.259697 -0.047891 0.055509 0.060205 0.088486 0.089286 -0.103683 0.00000 -1.00810917e+00 6.24630902e-01 -6.25620236e-01 2.89551610e+02 2.49909406e+00 1.28517116e+02 8.39161933e-01 -9.77727343e+00 1.53113225e+02 -12.1180 -1.9262 0.0015 0.0018 0.0022 3.8702 13.1720 14.1578 35.0459 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 13.0348 14.0466 34.9481 41.1092 52.6348 67.2323 79.7292 104.0584 112.0790 122.0387 141.7984 205.1829 210.0901 227.7926 239.4032 251.7022 262.7535 280.5572 296.1177 345.2280 360.7517 391.1643 408.5631 410.0438 425.4661 485.5160 509.9453 553.0115 605.6996 611.2525 647.2464 695.1419 705.9881 736.6030 770.7580 780.6581 818.0190 832.9228 835.6695 846.3861 866.6460 901.0982 929.8303 952.9703 959.4700 973.2603 983.5583 1004.4544 1046.4469 1066.1604 1072.1148 1079.9940 1103.5174 1114.1877 1139.1771 1163.2356 1174.3195 1209.0613 1229.8053 1263.4038 1275.6031 1280.9481 1289.6436 1306.5050 1346.1096 1363.0593 1376.5137 1378.2921 1381.5084 1391.7866 1449.0499 1456.7496 1469.0388 1477.1356 1477.9862 1487.7828 1563.6129 1567.3042 1593.5807 1621.4303 2965.6292 2975.1196 2983.2840 3001.8710 3010.1965 3043.2922 3048.6331 3071.0367 3074.2574 3078.1288 3152.7674 3154.6722 3156.5713 3178.7139 3181.5051 3257.8943 4.8508 5.0824 4.3465 6.4328 3.7919 2.3066 3.9541 2.4876 7.0949 6.5084 4.5445 8.4962 4.2945 1.5233 2.1500 5.3554 8.2113 4.1027 6.0861 7.6920 5.3832 6.1817 3.1400 2.9096 6.6549 4.3411 6.3964 4.5389 4.1570 7.1133 4.2828 4.8847 5.5816 1.0832 10.8974 1.3453 1.2012 1.2880 1.4005 2.1676 2.1866 1.7409 5.1104 1.3498 1.3315 1.3696 6.7474 4.4591 2.6865 3.1727 2.8423 3.3084 1.3235 2.3256 1.1985 1.8495 1.1286 1.2238 1.3381 2.1413 1.4574 1.2338 1.1222 1.1453 1.4193 1.3963 1.2859 2.0847 11.6833 1.2126 2.1303 1.0867 1.0705 1.0708 1.0421 1.0822 1.5345 5.9923 8.1828 7.1704 1.0588 1.0366 1.0603 1.0630 1.0977 1.1013 1.0576 1.1016 1.0995 1.1041 1.1072 1.0904 1.0898 1.0962 1.0969 1.0843 0.0005 0.0006 0.0031 0.0064 0.0062 0.0061 0.0148 0.0159 0.0525 0.0571 0.0538 0.2107 0.1117 0.0466 0.0726 0.1999 0.3340 0.1903 0.3144 0.5401 0.4128 0.5573 0.3088 0.2882 0.7098 0.6029 0.9800 0.8178 0.8986 1.5659 1.0571 1.3907 1.6391 0.3463 3.8142 0.4831 0.4736 0.5265 0.5762 0.9149 0.9676 0.8328 2.6032 0.7222 0.7222 0.7644 3.8458 2.6507 1.7333 2.1248 1.9249 2.2736 0.9496 1.7010 0.9164 1.4745 0.9170 1.0540 1.1924 2.0138 1.3972 1.1928 1.0997 1.1519 1.5153 1.5285 1.4356 2.3333 13.1378 1.3839 2.6355 1.3588 1.3611 1.3765 1.3412 1.4114 2.2104 8.6727 12.2434 11.1069 5.4865 5.4060 5.5600 5.6436 5.8603 6.0095 5.7915 6.1215 6.1227 6.1634 6.4845 6.3936 6.3977 6.5258 6.5417 6.7808 0.1919 0.2855 0.0898 1.1001 1.1519 2.3307 9.0651 0.4415 3.6043 1.8871 5.1368 4.2462 0.4062 1.2436 8.0421 1.8953 5.1543 10.3700 1.0537 23.0000 2.0665 2.2654 27.0073 0.0055 53.0169 17.0918 99.8394 10.4341 3.0648 0.4862 8.2006 9.4322 28.8254 8.7320 74.4128 1.8436 76.5503 14.1215 46.7454 10.5655 7.9704 6.5010 81.2976 3.4220 0.0100 0.1453 41.5856 3.5159 34.4782 67.6137 0.8927 7.2539 5.3992 15.0479 3.5295 4.3240 9.8405 3.7864 5.8698 87.5660 34.4949 2.0356 7.6968 1.0076 0.8705 8.3692 22.3707 13.7900 1.7956 10.4648 62.3957 10.6427 0.5214 6.4038 13.2655 15.1224 270.2079 43.2089 1.5399 191.1125 29.5751 32.1601 20.9281 56.6537 9.8494 12.3317 4.8159 20.9282 56.3226 71.4221 0.5600 3.2435 2.5929 0.3568 3.7254 308.6225 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.14 -0.02 -0.03 -0.11 0.03 -0.08 -0.12 0.02 -0.02 -0.12 0.03 0.01 -0.06 -0.05 -0.03 -0.09 -0.03 0.06 0.08 0.01 -0.04 -0.03 -0.09 0.01 -0.13 0.05 0.04 0.15 -0.05 -0.02 -0.04 0.01 0.00 -0.09 -0.01 0.14 0.27 0.06 0.01 -0.01 0.01 -0.04 -0.02 0.00 0.02 0.04 0.00 -0.04 0.03 -0.01 0.00 0.06 -0.01 0.11 0.01 0.11 0.09 0.18 0.02 -0.08 0.05 -0.20 -0.09 -0.13 -0.11 0.07 -0.18 0.06 -0.02 -0.11 0.12 -0.02 0.23 -0.15 0.00 0.05 -0.06 -0.03 -0.12 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