Gaussian 09 GINC-KIMIK2026 CBGUSER 000073094 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.6793999999998 0 1 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17908.inp" -scrdir="/scratch/" chk=000073094.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073094 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 15 3 4 6 14 12 8 29 13 36 37 9 12 22 10 23 24 11 25 26 13 27 28 15 30 31 16 17 32 33 19 34 20 35 19 20 21 38 39 40 41 42 1.7708 1.4504 1.4503 1.6995 1.7677 1.2313 1.48 1.0272 1.4575 1.0191 1.0192 1.5316 1.5215 1.0923 1.5352 1.0977 1.0968 1.5346 1.0963 1.096 1.5303 1.098 1.098 1.5152 1.0953 1.0957 1.3841 1.384 1.0927 1.0928 1.3948 1.0854 1.395 1.0856 1.3949 1.3948 1.4913 1.0868 1.0868 1.0944 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 6 2 2 8 13 13 36 6 6 6 9 9 12 8 8 8 10 10 23 9 9 9 11 11 25 10 10 10 13 13 27 5 5 8 7 7 7 11 11 30 2 2 16 1 1 1 12 12 32 14 14 19 14 14 20 19 19 20 16 16 18 17 17 18 18 18 18 40 40 41 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 6 14 6 14 14 8 29 29 36 37 37 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 8 15 15 11 30 31 30 31 31 16 17 17 12 32 33 32 33 33 19 34 34 20 35 35 20 21 21 18 38 38 18 39 39 40 41 42 41 42 42 120.206 109.3899 107.9635 108.8809 106.9475 101.8757 119.9162 120.1162 117.3648 109.399 109.6584 106.3085 110.1331 108.651 110.4245 113.0212 107.1836 107.3854 114.1074 108.6927 109.8522 108.5565 108.8347 106.5168 113.2072 109.8335 109.8742 108.7124 108.1187 106.8828 115.436 108.3659 108.5443 109.0525 108.7177 106.3483 121.7393 122.3679 115.8841 112.0127 108.9238 109.1754 109.5796 109.6169 107.4192 119.2017 119.2349 121.5635 110.5133 109.1335 107.3368 109.6272 110.1444 110.0526 119.217 122.0851 118.6953 119.2234 121.9047 118.8699 120.004 120.001 119.995 120.0005 119.3245 120.6746 119.9916 119.3149 120.6935 110.0728 111.166 111.1266 108.6898 108.7057 106.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 4 4 14 14 3 3 4 4 6 6 2 2 2 29 29 29 36 36 36 37 37 37 6 6 6 12 12 12 22 22 22 6 6 9 9 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 5 5 5 8 8 8 2 2 17 17 2 2 16 16 14 14 34 34 14 14 35 35 20 20 21 21 19 19 21 21 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 14 14 14 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 8 29 8 29 8 29 16 17 16 17 16 17 9 12 22 9 12 22 11 30 31 11 30 31 10 23 24 10 23 24 10 23 24 5 15 5 15 5 15 11 25 26 11 25 26 11 25 26 13 27 28 13 27 28 13 27 28 7 30 31 7 30 31 7 30 31 1 32 33 1 32 33 19 34 19 34 20 35 20 35 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 39 40 41 42 40 41 42 -54.0861 144.6802 172.7518 11.5181 60.0006 -101.2331 25.1244 -154.8584 155.7944 -24.1884 -90.015 90.0023 119.4493 -116.2631 1.2664 -78.8116 45.476 163.0055 -176.4029 62.2162 -54.8024 -60.1757 178.4434 61.4248 59.7949 -61.5013 -177.6849 -61.9314 176.7724 60.5887 179.9551 58.6589 -57.5248 -3.1767 175.7713 119.38 -61.672 -122.6243 56.3237 -178.0034 60.2801 -57.0207 -56.6319 -178.3483 64.3509 58.9221 -62.7944 179.9048 177.5485 -59.8514 55.2482 -60.1083 62.4917 177.5914 55.5786 178.1787 -66.7217 179.5127 -59.4846 58.1662 57.2788 178.2815 -64.0677 -58.2796 62.723 -179.6262 27.7559 -92.574 146.1896 -151.1848 88.4853 -32.7511 -179.9857 -0.5773 -0.0034 179.405 179.9878 -0.5279 0.0055 179.4898 0.0024 179.7813 -179.4262 0.3528 -0.0068 179.9946 -179.5068 0.4946 -0.0037 -179.7796 179.9411 0.1652 0.0059 -179.9955 -179.9389 0.0597 -89.6556 149.8582 30.825 90.2892 -30.197 -149.2302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 15576 NPrTT= 76747 LenC2= 13092 LenP2D= 39781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.03D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00208 0.00223 0.00281 0.00325 0.00369 0.00378 0.00538 0.00710 0.00832 0.01485 0.01676 0.01829 0.02014 0.02147 0.02162 0.02213 0.02228 0.02267 0.02342 0.02577 0.02840 0.03467 0.03551 0.03642 0.04273 0.04635 0.04784 0.04821 0.04925 0.05365 0.05618 0.06100 0.06205 0.06943 0.07119 0.07323 0.07535 0.08203 0.08338 0.08798 0.09390 0.09866 0.10079 0.10759 0.11997 0.12224 0.12370 0.12668 0.13285 0.13623 0.15276 0.15762 0.15795 0.15926 0.15954 0.15997 0.16009 0.16035 0.16077 0.16108 0.16140 0.16841 0.17265 0.19636 0.21230 0.21818 0.21967 0.22050 0.22114 0.22488 0.22872 0.23399 0.24080 0.24464 0.24726 0.24986 0.26271 0.27758 0.28634 0.28957 0.29297 0.29979 0.30177 0.31054 0.32089 0.32600 0.33396 0.33746 0.33914 0.33959 0.34014 0.34109 0.34164 0.34186 0.34212 0.34270 0.34330 0.34475 0.34522 0.34615 0.34731 0.35164 0.35226 0.35325 0.35540 0.37934 0.42537 0.42881 0.43333 0.43739 0.44504 0.46048 0.46831 0.47255 0.48053 0.52739 0.88298 0.89590 1.68717 RFO step: Lambda=-9.98085273D-09. 1 2 0.00073127 0.00000078 0.00000075 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.52279 3.10224 3.05736 3.61484 3.56116 2.37412 2.80762 1.97412 2.79093 1.93570 1.93762 2.95545 2.93224 2.08794 2.91779 2.08927 2.09704 2.92041 2.09280 2.09464 2.91506 2.10038 2.09175 2.86889 2.09258 2.11396 2.65601 2.65155 2.08262 2.08587 2.66803 2.06947 2.66919 2.06917 2.68648 2.68384 2.86731 2.07081 2.07069 2.09217 2.08493 2.08612 2.08071 1.85823 1.92544 1.88877 1.89902 1.78836 1.89534 1.81382 1.90587 1.99958 1.98554 1.95122 1.89812 1.94801 1.89167 1.93155 1.88127 1.91156 2.01584 1.85828 1.88678 1.91445 1.91405 1.86836 1.94635 1.92744 1.90933 1.91222 1.90147 1.86507 1.96730 1.90684 1.93142 1.90391 1.88958 1.86162 2.09950 2.17476 2.00891 1.93093 1.88309 1.98965 1.90039 1.89546 1.86145 2.07377 2.04689 2.16216 1.98421 1.86960 1.87013 1.94941 1.87607 1.91235 2.04711 2.11904 2.11704 2.05096 2.10018 2.13201 2.07354 2.10289 2.10654 2.11774 2.07797 2.08748 2.11482 2.08159 2.08677 1.93182 1.94844 1.94701 1.87409 1.87068 1.88842 0.33371 -1.69364 -1.92270 2.33314 2.35588 0.32853 0.64263 -2.47082 2.95568 -0.15777 -1.33038 1.83935 2.88905 -1.25825 0.84831 -1.42706 0.70882 2.81538 2.92022 0.84306 -1.22085 -1.08804 3.11799 1.05407 1.03262 -1.09711 -3.09952 -1.11318 3.04027 1.03786 3.08001 0.95027 -1.05214 -0.56286 2.58346 1.55371 -1.58315 -2.65776 0.48856 3.09374 0.96320 -1.08483 -1.09004 3.06260 1.01457 0.95716 -1.17338 3.06177 3.12957 -1.03393 1.01073 -1.01431 1.10537 -3.13315 1.02037 3.14004 -1.09848 3.12861 -1.08792 0.93259 1.00727 3.07393 -1.18875 -1.01214 1.05451 3.07502 -0.30924 -2.42745 1.75750 2.82739 0.70918 -1.38905 -3.12107 0.01964 -0.00961 3.13110 3.12065 -0.01320 0.00876 -3.12510 0.00641 -3.13599 -3.13430 0.00649 -0.00466 3.13810 3.12904 -0.01138 -0.00285 3.13955 3.11682 -0.02396 0.00193 -3.14083 -3.11769 0.02273 -1.46045 2.73614 0.62089 1.65880 -0.42779 -2.54304 -0.00002 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 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-0.00006 -0.00005 -0.00004 -0.00007 0.00052 0.00052 0.00059 0.00058 0.00058 0.00065 0.00010 0.00006 0.00006 0.00002 -0.00005 -0.00009 -0.00001 -0.00005 -0.00005 0.00001 -0.00001 0.00005 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00010 -0.00016 0.00006 0.00003 0.00015 0.00013 -0.00228 -0.00217 -0.00225 -0.00237 -0.00227 -0.00234 3.52268 3.10216 3.05746 3.61478 3.56116 2.37411 2.80769 1.97413 2.79087 1.93569 1.93761 2.95544 2.93226 2.08792 2.91776 2.08927 2.09705 2.92043 2.09281 2.09463 2.91507 2.10039 2.09175 2.86890 2.09259 2.11398 2.65602 2.65156 2.08263 2.08588 2.66804 2.06947 2.66917 2.06918 2.68647 2.68385 2.86730 2.07080 2.07070 2.09219 2.08494 2.08610 2.08072 1.85829 1.92535 1.88870 1.89900 1.78850 1.89539 1.81387 1.90583 1.99965 1.98557 1.95126 1.89805 1.94799 1.89165 1.93157 1.88132 1.91161 2.01586 1.85830 1.88679 1.91444 1.91402 1.86835 1.94634 1.92745 1.90935 1.91219 1.90146 1.86507 1.96731 1.90684 1.93140 1.90390 1.88957 1.86164 2.09949 2.17482 2.00886 1.93091 1.88312 1.98968 1.90036 1.89545 1.86144 2.07379 2.04689 2.16213 1.98424 1.86963 1.87021 1.94934 1.87600 1.91236 2.04712 2.11904 2.11703 2.05098 2.10017 2.13200 2.07353 2.10294 2.10650 2.11774 2.07796 2.08749 2.11483 2.08158 2.08678 1.93179 1.94843 1.94706 1.87403 1.87069 1.88846 0.33375 -1.69361 -1.92266 2.33316 2.35591 0.32855 0.64250 -2.47091 2.95548 -0.15794 -1.33061 1.83916 2.88900 -1.25836 0.84824 -1.42704 0.70879 2.81539 2.92080 0.84367 -1.22027 -1.08731 3.11875 1.05481 1.03239 -1.09736 -3.09976 -1.11335 3.04008 1.03768 3.07974 0.94999 -1.05242 -0.56296 2.58331 1.55352 -1.58340 -2.65785 0.48842 3.09361 0.96310 -1.08496 -1.09014 3.06253 1.01447 0.95703 -1.17349 3.06164 3.12951 -1.03400 1.01068 -1.01438 1.10530 -3.13321 1.02028 3.13996 -1.09855 3.12857 -1.08795 0.93253 1.00723 3.07390 -1.18881 -1.01219 1.05448 3.07495 -0.30872 -2.42693 1.75809 2.82797 0.70976 -1.38840 -3.12097 0.01970 -0.00955 3.13112 3.12061 -0.01329 0.00875 -3.12514 0.00636 -3.13598 -3.13432 0.00653 -0.00472 3.13807 3.12903 -0.01137 -0.00285 3.13949 3.11672 -0.02412 0.00199 -3.14080 -3.11754 0.02286 -1.46274 2.73397 0.61865 1.65642 -0.43005 -2.54538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.005111 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 15 3 4 6 14 12 8 29 13 36 37 9 12 22 10 23 24 11 25 26 13 27 28 15 30 31 16 17 32 33 19 34 20 35 19 20 21 38 39 40 41 42 1.8642 1.6416 1.6179 1.9129 1.8845 1.2563 1.4857 1.0447 1.4769 1.0243 1.0253 1.564 1.5517 1.1049 1.544 1.1056 1.1097 1.5454 1.1075 1.1084 1.5426 1.1115 1.1069 1.5182 1.1073 1.1187 1.4055 1.4031 1.1021 1.1038 1.4119 1.0951 1.4125 1.095 1.4216 1.4202 1.5173 1.0958 1.0958 1.1071 1.1033 1.1039 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 3 3 4 4 6 2 2 8 13 13 36 6 6 6 9 9 12 8 8 8 10 10 23 9 9 9 11 11 25 10 10 10 13 13 27 5 5 8 7 7 7 11 11 30 2 2 16 1 1 1 12 12 32 14 14 19 14 14 20 19 19 20 16 16 18 17 17 18 18 18 18 40 40 41 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 6 14 6 14 14 8 29 29 36 37 37 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 8 15 15 11 30 31 30 31 31 16 17 17 12 32 33 32 33 33 19 34 34 20 35 35 20 21 21 18 38 38 18 39 39 40 41 42 41 42 42 119.2157 106.4688 110.3197 108.2187 108.8059 102.4653 108.595 103.9241 109.1981 114.5676 113.7631 111.7965 108.7543 111.6128 108.3849 110.6699 107.7888 109.5246 115.4989 106.4719 108.1046 109.6898 109.6668 107.0493 111.5179 110.434 109.3964 109.5619 108.946 106.8608 112.7181 109.2537 110.662 109.0861 108.265 106.6631 120.2926 124.6048 115.102 110.6339 107.8929 113.9985 108.8846 108.6017 106.6532 118.8182 117.278 123.8825 113.687 107.1204 107.1504 111.6932 107.4907 109.5698 117.2905 121.4119 121.2976 117.5116 120.3315 122.1553 118.8053 120.487 120.6957 121.3375 119.0589 119.6036 121.1704 119.2662 119.5634 110.6851 111.6375 111.5554 107.3774 107.1821 108.1984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3 3 4 4 14 14 3 3 4 4 6 6 2 2 2 29 29 29 36 36 36 37 37 37 6 6 6 12 12 12 22 22 22 6 6 9 9 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 5 5 5 8 8 8 2 2 17 17 2 2 16 16 14 14 34 34 14 14 35 35 20 20 21 21 19 19 21 21 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 14 14 14 14 14 14 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 8 29 8 29 8 29 16 17 16 17 16 17 9 12 22 9 12 22 11 30 31 11 30 31 10 23 24 10 23 24 10 23 24 5 15 5 15 5 15 11 25 26 11 25 26 11 25 26 13 27 28 13 27 28 13 27 28 7 30 31 7 30 31 7 30 31 1 32 33 1 32 33 19 34 19 34 20 35 20 35 18 38 18 38 18 39 18 39 16 38 16 38 17 39 17 39 40 41 42 40 41 19.1201 -97.0387 -110.1624 133.6788 134.9822 18.8234 36.8202 -141.5674 169.3478 -9.0398 -76.2254 105.387 165.5306 -72.0925 48.6044 -81.7643 40.6126 161.3096 167.3162 48.304 -69.9495 -62.3404 178.6474 60.3939 59.165 -62.8599 -177.5896 -63.7806 174.1944 59.4647 176.4713 54.4464 -60.2833 -32.2497 148.0212 89.0211 -90.7079 -152.2785 27.9924 177.2585 55.1873 -62.1563 -62.4546 175.4742 58.1306 54.8414 -67.2298 175.4266 179.3114 -59.24 57.9107 -58.1158 63.3328 -179.5165 58.4626 179.9113 -62.938 179.2563 -62.3333 53.4335 57.7126 176.1229 -68.1103 -57.9912 60.4191 176.1859 -17.718 -139.0826 100.6975 161.9978 40.6331 -79.5867 -178.8241 1.1253 -0.5504 179.399 178.8002 -0.7565 0.5019 -179.0548 0.367 -179.679 -179.5824 0.3716 -0.2673 179.7997 179.2808 -0.6523 -0.163 179.8832 178.5809 -1.3729 0.1107 -179.9565 -178.6306 1.3023 -83.6779 156.7695 35.5746 95.0421 -24.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6793999999998 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067129 0.000000 6.724296 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1.779661 0.000000 5.884821 6.858006 7.085915 7.670066 4.957194 5.042256 2.711165 4.243899 2.786464 2.180942 1.111474 4.616856 2.176282 7.761396 5.173362 7.821279 8.687891 9.685081 8.834137 9.601729 10.901640 4.864615 3.170173 2.526235 2.533379 3.092156 0.000000 7.059292 6.537859 7.148865 7.058149 5.487963 4.655001 2.698695 4.286674 2.795884 2.195623 1.106907 5.146046 2.162198 7.411784 5.994675 7.730049 8.096174 9.321620 8.703462 9.027756 10.540405 4.874218 2.605620 3.072243 3.105562 2.540641 1.779376 0.000000 5.308576 2.390020 3.288289 3.559709 2.409079 1.044661 6.532963 2.078331 2.861197 2.894344 4.387147 2.580176 5.116479 2.737194 4.059151 3.039908 3.688189 4.851711 4.150132 4.641964 6.237258 2.962240 3.285909 3.826616 2.990920 2.410042 5.044974 4.737645 0.000000 7.674358 7.171794 7.933628 7.927434 5.623937 5.315835 2.100565 5.363470 4.240818 2.825239 2.170604 5.838479 1.107348 7.429829 6.975963 7.470093 8.013432 8.649790 8.098005 8.597169 9.611590 6.276085 4.413742 4.758104 3.173406 2.596323 3.086210 2.483627 4.896465 0.000000 6.547795 7.386213 7.801088 8.412491 5.007299 5.584689 2.185524 5.272062 4.201808 2.754388 2.175285 5.303358 1.118660 7.677590 6.228540 7.450360 8.512046 8.920321 8.115257 9.089176 9.881678 6.225996 4.753765 4.412607 2.522242 3.060875 2.552942 3.082033 5.101056 1.785390 0.000000 2.428856 4.826832 3.946877 5.866876 3.268427 4.168775 7.318517 2.741358 3.150021 4.168591 5.071404 2.180884 6.317192 6.167528 1.102077 6.131358 7.445215 8.567191 7.445303 8.547437 9.957526 2.608490 3.928715 2.555452 3.957771 4.969572 4.692399 5.587432 4.559781 6.897422 6.160552 0.000000 2.430448 3.928127 2.605912 5.074814 3.025343 4.001826 8.640546 2.973019 4.094842 5.087773 6.305078 2.128483 7.463724 5.157086 1.103794 5.062916 6.471948 7.513461 6.379234 7.533412 8.896170 2.723334 4.814583 3.917849 4.799248 5.607718 6.151095 6.816320 4.370747 7.860559 7.233956 1.802182 0.000000 4.876136 2.972393 2.913288 4.487386 2.591133 3.486215 8.883884 4.003856 5.264155 5.347400 6.869062 3.329150 7.417760 2.186121 4.311208 1.095116 3.466561 3.467189 2.190671 3.935520 4.741203 4.576702 5.937449 5.892315 4.898899 5.095375 7.312920 7.458026 2.961871 7.290108 7.028381 5.304512 4.225654 0.000000 8.442137 2.912743 4.319002 2.561852 5.867013 3.981674 10.095243 5.338639 6.413934 6.753621 8.091733 5.966516 8.761048 2.172441 7.093348 3.459125 1.094960 3.470366 3.931092 2.200061 4.751357 5.501725 6.328858 7.377710 7.022207 6.024716 8.858577 8.104105 4.045038 8.239261 8.894930 7.698871 6.798754 4.354300 0.000000 8.959521 9.402460 10.009789 10.151249 7.502278 7.509311 1.024331 7.282070 5.938754 4.666596 3.400120 7.641028 2.118593 9.765725 8.515288 9.730208 10.396353 10.956139 10.345167 10.967714 11.850943 8.103038 6.088801 6.093847 4.885110 4.809333 3.707768 3.594401 7.163331 2.388171 2.611215 8.245865 9.509861 9.441448 10.613528 0.000000 7.975074 9.094174 9.472649 9.883479 7.013391 7.207017 1.025344 6.656893 5.217037 4.197270 2.762176 6.949551 2.110204 9.725068 7.572777 9.689319 10.521327 11.246665 10.484115 11.249378 12.278952 7.363526 5.443711 5.082632 4.390710 4.716479 2.557500 3.073117 7.010418 2.990399 2.544924 7.146001 8.600729 9.251861 10.725553 1.697220 0.000000 6.937955 5.009620 5.258365 6.233900 4.717557 5.538269 10.181230 6.327669 7.405508 7.127477 8.544980 5.703113 8.720365 3.401632 6.717429 2.167284 3.932356 2.181967 1.095824 3.440353 2.755813 6.994351 8.035051 8.129102 6.609046 6.646506 9.127842 9.163974 4.787676 8.389981 8.221641 7.728329 6.673326 2.513114 5.026877 10.530603 10.672163 0.000000 9.785146 4.988438 6.161598 5.046453 7.074336 5.874758 11.259309 7.257804 8.273375 8.243260 9.563463 7.561284 9.893595 3.403296 8.775727 3.936243 2.170036 2.180227 3.440251 1.095764 2.758040 7.645029 8.340923 9.273307 8.312381 7.390903 10.415507 9.706351 5.532877 9.231489 9.868717 9.542388 8.548212 5.031278 2.531099 11.597305 11.978114 4.347585 0.000000 9.872835 6.649651 7.217601 7.292319 7.575613 7.579448 12.579310 8.684778 9.814981 9.609784 11.003670 8.393985 11.146138 4.805536 9.434612 4.314030 4.373242 2.171342 3.034654 3.117892 1.107126 9.198484 10.210885 10.674314 9.301500 8.914919 11.732956 11.437827 6.980894 10.604168 10.797325 10.414287 9.204294 5.139875 5.236280 12.847458 13.207230 3.113651 3.256003 0.000000 10.410329 6.688287 7.611268 7.167055 7.753687 7.333123 11.878803 8.605297 9.545647 9.200119 10.480035 8.561447 10.506900 4.835624 9.793354 4.629925 4.097590 2.180383 3.443790 2.698504 1.103300 9.195205 9.816912 10.509379 9.026600 8.355345 11.329568 10.810037 6.695123 9.822007 10.269841 10.678669 9.685385 5.592458 4.819561 12.065330 12.608030 3.777492 2.476568 1.781188 0.000000 9.420277 6.694848 7.351072 7.546088 6.943473 7.182116 11.351334 8.262509 9.189468 8.725364 10.016145 7.922497 9.955015 4.834156 9.092778 4.124288 4.602684 2.179840 2.738683 3.410089 1.103930 8.959869 9.650856 10.060248 8.347115 8.000721 10.776386 10.517261 6.397584 9.380980 9.540702 10.043804 9.072147 4.847050 5.562814 11.525238 12.002846 2.554675 3.723456 1.779461 1.787930 0.000000 0.2633439 0.1309523 0.1130863 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 76747 LenC2= 12832 LenP2D= 38474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1737.09179878304 -1737.03231213549 0.059486647555 -1737.58777013696 -0.555458001472 -1737.65451127929 -0.066741142326 -1737.80922112835 -0.154709849068 -1737.81553484269 -0.006313714341 -1737.81791362594 -0.002378783249 -1737.81825790491 -0.000344278966 -1737.81826843056 -0.000010525648 -1737.81827035262 -0.000001922065 -1737.81829090472 -0.000020552099 -1737.81829146079 -0.000000556071 -1737.81829121614 0.000000244653 -1737.81829155415 -0.000000338012 -1737.81829156611 -0.000000011962 -1737.81829156654 -0.000000000429 -1737.81829156667 -0.000000000130 -1737.81829156672 -0.000000000050 -1737.81829156673 -0.000000000010 -1737.81829157 19 1.733514400446e+03 -8.204328222985e+03 2.675967784195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12816330e-01 2.39862922e+00 -4.86823466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021292104 0.031518376 0.012535923 0.013658554 0.117429321 0.025885913 -0.032441307 -0.056799003 -0.165526640 0.010846859 -0.112793912 0.137731241 0.006093945 0.000341558 0.030336579 -0.035012664 0.027649042 -0.000383910 -0.010529156 -0.003367155 -0.007179205 -0.005257649 -0.019171480 0.016513677 -0.013353395 0.000622712 -0.002276842 -0.003522576 0.000621070 0.003329276 0.001496810 -0.002517307 -0.004814045 -0.003925835 0.000176597 -0.016355332 0.011653381 0.000899192 0.003699562 0.019350241 0.014264966 -0.003434507 -0.009927521 -0.017930181 -0.011583198 0.000957429 0.005654906 -0.017025821 0.004469604 -0.001359726 0.017986166 0.011379596 0.010632046 -0.000231810 -0.003895602 -0.000290442 -0.007462806 -0.002660632 -0.004848597 0.007134020 0.003675245 0.007794982 0.000761649 0.007093286 -0.003674319 -0.006460648 0.002874111 -0.004482173 -0.002672970 -0.001148077 0.006790878 -0.006246257 0.001343486 0.007553514 0.006416112 0.003102794 -0.005612894 0.004500651 -0.002839556 0.006511391 -0.006103335 -0.002763489 -0.005458931 -0.003390961 0.006970783 -0.002164147 -0.002920282 0.001622779 -0.005982398 0.003751954 0.009850777 0.010318797 0.010745811 -0.006931036 0.002440729 -0.001337717 -0.002681730 -0.001086935 -0.006808996 -0.004558816 -0.005559573 -0.004852831 -0.004294184 -0.005479085 0.003179376 -0.009741064 -0.006416651 0.005674234 -0.001763975 0.005468392 -0.011526355 0.002561105 0.003498605 -0.004197814 0.003617670 0.001903457 0.004161492 0.008129856 -0.001420680 -0.001565025 0.003330229 0.001187976 0.005004345 0.001877618 0.003137078 -0.004990672 0.165526640 0.026462964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1737.90510389185 -1737.90513008724 -0.000026195386 -1737.90512837485 0.000001712392 -1737.90513022341 -0.000001848569 -1737.90513025255 -0.000000029140 -1737.90513027225 -0.000000019693 -1737.90513027444 -0.000000002192 -1737.90513027452 -0.000000000080 -1737.90513027460 -0.000000000082 -1737.90513027 9 1.731227718163e+03 -8.039865944217e+03 2.595763092664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V -100.694598 -88.304101 -18.784300 -18.771749 -18.771739 -14.041966 -13.970654 -10.016596 -9.968676 -9.968092 -9.967428 -9.948104 -9.942580 -9.942450 -9.934387 -9.933896 -9.922510 -9.920050 -9.912732 -9.901556 -9.893861 -9.173127 -7.895339 -6.999503 -6.984865 -6.984778 -5.915038 -5.913516 -5.912609 -0.985528 -0.977682 -0.885204 -0.847375 -0.815825 -0.796422 -0.780385 -0.744214 -0.731004 -0.708775 -0.696112 -0.668426 -0.655248 -0.619092 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22.673425 22.678948 22.755507 31.465035 31.468611 41.416967 41.451335 41.546299 191.642676 217.553488 137.017135 121.098146 29.116458 29.119002 29.118505 22.047217 22.050127 15.955942 15.955541 15.953246 15.957162 15.956785 15.954193 15.954725 15.954975 15.954909 15.957382 15.960161 15.955921 15.957826 15.957641 21.398528 18.407046 20.479133 20.498178 20.498301 17.469655 17.474822 17.476517 2.542156 2.639845 2.834328 1.952613 1.527284 1.761401 2.403501 1.709440 1.518268 1.624046 1.763405 1.979125 1.738228 1.984660 1.888612 1.465864 1.578385 1.605983 1.270764 1.452126 1.538209 1.478279 1.559315 1.390569 1.158893 1.259969 1.474851 1.446771 1.158054 1.490260 1.829615 1.555967 1.619558 1.003430 1.664714 1.727505 1.325284 1.783018 1.233922 1.127886 1.521331 1.521360 1.525919 1.413668 1.165616 1.345142 1.398642 1.067194 2.012281 1.971615 2.172637 2.117200 1.574313 1.829998 2.090265 2.114680 2.325099 2.108798 1.616816 3.084726 2.092073 1.997942 1.400196 2.510379 2.661267 2.689077 2.837725 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2.983348 2.677928 3.090613 2.882394 3.051254 3.024099 2.913775 2.753197 3.094480 2.679899 2.823425 2.951896 2.806182 2.739951 2.668371 2.714476 2.863524 2.709190 2.610512 2.847881 2.828692 2.658345 2.791059 3.113343 3.377134 3.452167 3.138353 3.344801 3.988305 2.964444 4.695151 5.263806 13.848693 13.870614 13.829219 16.520232 16.532482 16.556797 29.761478 34.772494 57.408222 57.417260 57.412129 57.414279 57.407718 57.401373 57.386994 57.401675 57.397635 57.383697 57.388138 57.374721 57.395612 57.383526 80.072075 80.073360 105.855647 105.852021 105.841097 495.418378 561.739723 1.731227718163D+03 PT18860.200S Wed Jun 7 09:29:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.032365 1.147037 -0.537717 -0.559771 -0.152960 -0.681109 -0.517224 -0.178786 -0.376027 -0.389330 -0.349200 0.265859 -0.439301 -0.101225 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-0.27401 0.60189 0.34835 -0.05796 -0.06444 -0.00822 -0.05880 -0.00494 -0.05472 -0.00142 0.01340 0.02616 0.01794 -0.02008 0.03614 -0.00180 0.00200 0.00022 -0.04827 -0.00055 -0.05715 0.00017 0.00093 -0.00136 0.00541 0.00752 0.03452 -0.08815 0.02073 -0.11176 -0.00202 0.00110 -0.00347 -0.00049 0.00276 -0.00109 0.00375 -0.00414 0.00214 -0.00945 -0.00012 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 O 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 O 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22403 0.97414 1.01195 1.08648 0.92217 1.80331 1.78120 1.80269 0.22764 0.22934 0.22760 0.92664 0.64580 0.91946 0.97773 0.54257 0.97704 0.74106 1.22734 0.97825 1.00467 1.14103 0.59524 1.79710 1.79666 1.79663 0.21012 0.20807 0.20913 0.69032 0.70621 0.69471 0.54218 0.30322 0.42314 1.13284 0.85894 0.97547 1.02015 1.22034 1.09215 0.95155 0.49732 0.43383 0.35307 1.13287 0.85887 0.98254 1.01509 1.21180 0.81793 1.23112 0.48309 0.28416 0.48906 1.13254 0.85911 0.97598 0.87235 0.97810 1.21834 1.16991 0.33172 0.34424 0.32714 1.15987 0.83031 0.86539 0.92058 0.82731 1.13079 0.93012 0.21708 0.39272 0.21496 1.15931 0.83121 0.83200 0.76518 0.91222 1.22083 0.94299 0.18481 0.56152 0.16125 1.17436 0.81399 0.72930 0.64035 0.84138 0.87352 0.88168 0.03894 0.10683 0.15078 1.17432 0.81413 0.72468 0.64750 0.82930 0.93096 0.88674 0.05163 0.20706 0.11463 1.17427 0.81426 0.72108 0.62913 0.88071 0.91440 0.87094 0.11913 0.17510 0.09255 1.17431 0.81421 0.72567 0.60926 0.86212 0.91415 0.87809 0.11080 0.18216 0.07549 1.17471 0.81379 0.79803 0.32374 0.67259 0.88659 0.86611 0.12148 0.03422 -0.00251 1.17436 0.81430 0.73031 0.62082 0.79597 0.91966 0.89932 0.05866 0.22402 0.16215 1.17444 0.81391 0.74859 0.58401 0.82566 0.92791 0.82166 0.15655 -0.05610 0.08380 1.17437 0.81406 0.72535 0.85513 0.97922 0.72813 0.92117 0.26048 0.09516 0.17195 1.17439 0.81402 0.75689 0.54555 0.84695 0.91586 0.84950 0.14644 0.00526 0.15916 1.17439 0.81404 0.75628 0.54976 0.82234 0.96508 0.82418 0.09033 0.19389 0.07622 1.17447 0.81404 0.76360 0.38750 0.82147 0.91550 0.82019 0.04059 -0.21189 0.02127 1.17440 0.81405 0.75351 0.55745 0.83376 0.94232 0.83284 0.12536 0.19481 0.13462 1.17440 0.81406 0.75379 0.55241 0.84223 0.92119 0.84496 0.19525 0.06797 0.20414 1.17418 0.81433 0.72350 0.73386 0.90272 0.93114 0.90193 0.18887 0.23440 0.19225 0.51174 0.19432 0.51009 0.24286 0.51177 0.28700 0.51309 0.25978 0.51312 0.28027 0.51316 0.30691 0.51152 0.26721 0.48803 0.19189 0.51626 0.27614 0.51437 0.30210 0.50636 0.22274 0.49628 0.17462 0.50507 0.19454 0.50546 0.20031 0.50323 0.22168 0.50299 0.23731 0.51364 0.23772 0.51408 0.23871 0.50511 0.24907 0.50964 0.26018 0.50864 0.25859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.023643 0.934936 -0.535662 -0.506534 -0.209445 -0.489145 -0.571325 -0.251133 -0.380954 -0.391579 -0.346252 0.311258 -0.399558 -0.080410 -0.725011 -0.214001 -0.266513 0.453263 -0.363118 -0.370395 -0.797184 0.293943 0.247050 0.201226 0.227130 0.206616 0.179930 0.221267 0.320079 0.207600 0.183532 0.270903 0.329095 0.300389 0.294228 0.275089 0.259703 0.248643 0.247212 0.245812 0.230183 0.232773 0.00000 1.34551048e-01 7.06545557e-01 1.76673830e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3420 1.7959 4.4906 4.8485 -115.0947 -157.2423 -142.7000 -0.8243 18.2340 4.7253 23.2509 -18.8966 -4.3543 -0.8243 18.2340 4.7253 108.2159 -77.8286 329.0719 36.0010 42.3339 147.2071 -10.0450 -33.2904 153.5937 -43.6182 -7798.7591 -2157.9639 -3646.8834 30.0905 -97.5125 551.8273 303.2797 -301.3137 388.2462 -1650.4691 -1825.6390 -1071.7498 259.1852 -104.6630 163.1995 0 -1737.9051303 9.737E-9 1.056E-5 17.2865063,-14.049183,-3.2373233,-0.6128737,13.5565363,3.5131404 C01 [X(C14H21Cl1N2O3S1)] 0.134551 0.7065456 1.7667383 @ -0.000001145 -0.000017207 0.000004431 -0.000016411 0.000065319 -0.000039158 0.000005998 -0.000027454 0.000044494 0.000001988 -0.000035275 -0.000000484 -0.000000049 -0.000002982 0.000005210 -0.000002347 -0.000007795 -0.000002995 0.000013715 0.000003828 0.000004870 0.000005574 0.000000492 -0.000017785 -0.000004131 0.000002163 0.000014088 0.000004866 -0.000007252 -0.000003105 -0.000001142 -0.000001386 -0.000003820 -0.000007957 0.000008173 0.000000680 -0.000017700 0.000004046 0.000008412 0.000009073 -0.000008664 -0.000008292 -0.000004292 0.000024736 -0.000009490 0.000003074 0.000010174 0.000006635 -0.000001572 0.000003965 -0.000009413 0.000002837 -0.000011508 0.000005675 -0.000003177 -0.000000653 -0.000011853 0.000001584 0.000004149 0.000000946 -0.000006131 -0.000000675 0.000003191 -0.000001802 -0.000000065 0.000005003 -0.000000322 0.000001591 -0.000000129 -0.000002512 0.000003271 0.000000743 -0.000000636 0.000002369 0.000000742 -0.000000692 0.000002061 0.000001494 -0.000000873 0.000003014 0.000004308 0.000000784 0.000001063 0.000003419 -0.000000320 0.000000356 -0.000002006 0.000004260 -0.000004469 -0.000000789 0.000005851 0.000002066 0.000003869 -0.000001713 0.000002822 0.000005070 0.000002439 -0.000004664 0.000003341 0.000002059 -0.000001099 0.000001092 -0.000000766 -0.000002479 -0.000001715 -0.000001068 0.000002724 0.000001450 0.000000948 -0.000003681 0.000001694 -0.000000848 -0.000000826 -0.000000073 -0.000000278 -0.000003261 -0.000003917 0.000006275 -0.000001419 -0.000004776 0.000002317 -0.000002623 -0.000005699 0.000004241 -0.000002944 -0.000005355 311.6793999999998 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000073094 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6793999999998 0 1 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8345.inp" -scrdir="/scratch/" chk=000073094-Freq.chk nprocshared=8 mem=31GB #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 000073094 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 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000061 0.112037 0.026140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.9699714786 268 612 268 88 88 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6793999999998 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.740032 0.000000 4.616293 1.641633 0.000000 7.133935 1.617887 2.811633 0.000000 3.082886 3.575725 3.286276 5.114179 0.000000 5.342745 1.912890 2.852122 2.865637 2.831511 0.000000 8.176601 8.692094 9.231308 9.433274 6.823129 6.786578 0.000000 4.243686 2.771109 2.899370 3.768670 2.439809 1.485728 6.439845 0.000000 4.833072 4.175182 4.460698 4.944286 3.279830 2.479411 5.037098 1.563957 0.000000 5.260339 4.904724 5.365258 5.820848 3.314329 3.039033 3.867504 2.628514 1.544027 0.000000 6.247216 6.362445 6.826935 7.125339 4.741035 4.470278 2.483235 3.983148 2.553973 1.545416 0.000000 2.837941 3.297553 2.816302 4.673433 1.256328 2.512638 6.840586 1.551671 2.562586 3.157581 4.535580 0.000000 7.087173 7.341434 7.895995 8.181508 5.435179 5.456650 1.476895 5.197952 3.937755 2.570838 1.542583 5.545978 0.000000 6.493970 1.884486 2.897383 2.852112 3.935575 2.960848 9.208857 4.103071 5.370090 5.628293 7.122623 4.247375 7.774817 0.000000 1.864183 4.244397 3.231129 5.485549 2.459574 3.813563 7.650664 2.590594 3.410447 4.249777 5.389544 1.518153 6.502175 5.384159 0.000000 5.929548 2.842568 3.265116 4.132442 3.441698 3.572070 9.220684 4.444769 5.685527 5.733682 7.248121 4.104057 7.748144 1.405503 5.200820 0.000000 7.892055 2.818477 4.065512 3.070078 5.260014 3.863458 9.907140 5.189960 6.328696 6.528371 7.937938 5.556345 8.511300 1.403142 6.723702 2.478534 0.000000 8.332562 4.680000 5.470084 5.408281 5.746221 5.447276 10.619045 6.620227 7.703430 7.531892 8.936156 6.491155 9.178468 2.795871 7.662428 2.470243 2.467531 0.000000 6.998537 4.148703 4.631022 5.249101 4.545676 4.814905 9.951596 5.769618 6.901007 6.739846 8.193645 5.381939 8.482286 2.405925 6.484456 1.411863 2.836533 1.421622 0.000000 8.704517 4.134306 5.220266 4.474003 6.024740 5.034032 10.584343 6.355757 7.434735 7.420853 8.803679 6.544556 9.177527 2.407255 7.745307 2.840480 1.412472 1.420227 2.446165 0.000000 9.526264 6.196895 6.934144 6.873398 7.009793 6.903327 11.615185 8.068697 9.088710 8.780233 10.124333 7.861490 10.201124 4.313015 9.021404 3.856955 3.856983 1.517314 2.551857 2.553307 0.000000 4.492064 2.801147 2.690059 3.483198 3.284419 2.112738 7.210016 1.104890 2.173150 3.544186 4.726785 2.185046 6.070866 4.476622 2.650528 4.988230 5.503638 7.171608 6.374121 6.781382 8.663693 0.000000 5.838891 4.344116 4.864883 4.751317 4.241797 2.699825 5.189330 2.156121 1.105595 2.180980 2.816655 3.489382 4.242981 5.653686 4.284424 6.203797 6.427365 8.057274 7.415291 7.602616 9.462069 2.416600 0.000000 4.430643 4.930126 4.896301 5.715032 3.655090 3.428144 5.123666 2.180837 1.109704 2.183748 2.756932 2.774650 4.210224 6.232047 3.129470 6.452527 7.277056 8.604433 7.702549 8.398095 9.991834 2.483005 1.781353 0.000000 4.544249 5.066362 5.309216 6.224325 2.666123 3.367440 4.162356 2.859637 2.191911 1.107462 2.181945 2.800182 2.802673 5.598748 3.869955 5.432412 6.630953 7.318512 6.376868 7.413441 8.506672 3.867809 3.101450 2.576543 0.000000 5.974238 4.600915 5.371115 5.430877 3.538212 2.726276 4.161727 2.896808 2.179312 1.108434 2.174690 3.585485 2.796147 5.083604 4.896245 5.282831 5.816648 6.816958 6.180379 6.638542 8.027735 3.856507 2.499409 3.096324 1.779661 0.000000 5.884821 6.858005 7.085915 7.670066 4.957194 5.042255 2.711165 4.243899 2.786464 2.180941 1.111473 4.616856 2.176282 7.761396 5.173362 7.821278 8.687891 9.685080 8.834137 9.601728 10.901639 4.864615 3.170173 2.526235 2.533378 3.092155 0.000000 7.059293 6.537860 7.148866 7.058150 5.487964 4.655001 2.698695 4.286675 2.795885 2.195623 1.106906 5.146047 2.162198 7.411785 5.994675 7.730049 8.096174 9.321621 8.703463 9.027757 10.540405 4.874219 2.605621 3.072243 3.105563 2.540641 1.779375 0.000000 5.308576 2.390020 3.288288 3.559709 2.409079 1.044661 6.532963 2.078331 2.861197 2.894344 4.387148 2.580176 5.116479 2.737194 4.059150 3.039908 3.688189 4.851711 4.150132 4.641964 6.237257 2.962240 3.285909 3.826616 2.990920 2.410043 5.044974 4.737645 0.000000 7.674359 7.171793 7.933627 7.927433 5.623938 5.315834 2.100566 5.363470 4.240818 2.825239 2.170605 5.838479 1.107347 7.429829 6.975963 7.470093 8.013432 8.649790 8.098004 8.597169 9.611590 6.276085 4.413742 4.758104 3.173406 2.596322 3.086209 2.483626 4.896465 0.000000 6.547796 7.386213 7.801088 8.412492 5.007300 5.584689 2.185524 5.272062 4.201808 2.754388 2.175285 5.303358 1.118660 7.677591 6.228541 7.450361 8.512047 8.920321 8.115257 9.089177 9.881678 6.225997 4.753766 4.412607 2.522242 3.060874 2.552942 3.082033 5.101057 1.785390 0.000000 2.428856 4.826832 3.946877 5.866876 3.268427 4.168775 7.318517 2.741358 3.150021 4.168591 5.071404 2.180884 6.317193 6.167529 1.102077 6.131357 7.445215 8.567192 7.445303 8.547438 9.957526 2.608490 3.928715 2.555452 3.957772 4.969572 4.692399 5.587432 4.559781 6.897422 6.160552 0.000000 2.430449 3.928128 2.605912 5.074814 3.025343 4.001827 8.640546 2.973019 4.094842 5.087774 6.305078 2.128483 7.463725 5.157086 1.103795 5.062916 6.471948 7.513461 6.379235 7.533412 8.896170 2.723334 4.814583 3.917849 4.799249 5.607718 6.151095 6.816321 4.370747 7.860559 7.233957 1.802182 0.000000 4.876136 2.972392 2.913288 4.487385 2.591133 3.486215 8.883884 4.003856 5.264155 5.347400 6.869063 3.329150 7.417760 2.186121 4.311209 1.095115 3.466561 3.467189 2.190670 3.935519 4.741203 4.576701 5.937449 5.892315 4.898900 5.095375 7.312919 7.458027 2.961870 7.290108 7.028382 5.304512 4.225654 0.000000 8.442137 2.912742 4.319002 2.561851 5.867013 3.981674 10.095244 5.338638 6.413934 6.753622 8.091734 5.966516 8.761048 2.172441 7.093348 3.459126 1.094960 3.470367 3.931092 2.200061 4.751357 5.501725 6.328858 7.377709 7.022208 6.024717 8.858576 8.104105 4.045039 8.239261 8.894931 7.698871 6.798754 4.354299 0.000000 8.959521 9.402460 10.009789 10.151249 7.502279 7.509311 1.024330 7.282070 5.938754 4.666596 3.400120 7.641028 2.118593 9.765725 8.515288 9.730209 10.396354 10.956140 10.345168 10.967714 11.850944 8.103038 6.088802 6.093847 4.885110 4.809333 3.707768 3.594401 7.163331 2.388171 2.611214 8.245865 9.509861 9.441449 10.613529 0.000000 7.975075 9.094175 9.472649 9.883480 7.013391 7.207017 1.025344 6.656893 5.217038 4.197270 2.762176 6.949552 2.110205 9.725069 7.572777 9.689319 10.521328 11.246666 10.484115 11.249379 12.278952 7.363527 5.443712 5.082632 4.390710 4.716479 2.557501 3.073117 7.010418 2.990399 2.544924 7.146001 8.600730 9.251862 10.725553 1.697219 0.000000 6.937955 5.009619 5.258364 6.233900 4.717556 5.538270 10.181231 6.327669 7.405508 7.127477 8.544981 5.703113 8.720365 3.401633 6.717429 2.167284 3.932357 2.181967 1.095825 3.440353 2.755813 6.994351 8.035051 8.129101 6.609046 6.646507 9.127842 9.163975 4.787676 8.389981 8.221641 7.728329 6.673326 2.513114 5.026878 10.530604 10.672164 0.000000 9.785147 4.988438 6.161598 5.046453 7.074337 5.874758 11.259309 7.257804 8.273375 8.243260 9.563463 7.561284 9.893594 3.403296 8.775727 3.936244 2.170035 2.180228 3.440251 1.095764 2.758039 7.645028 8.340923 9.273307 8.312381 7.390903 10.415506 9.706352 5.532877 9.231488 9.868717 9.542388 8.548212 5.031277 2.531100 11.597305 11.978114 4.347585 0.000000 9.872836 6.649651 7.217602 7.292319 7.575613 7.579449 12.579310 8.684778 9.814982 9.609785 11.003671 8.393986 11.146138 4.805537 9.434613 4.314031 4.373242 2.171342 3.034655 3.117892 1.107126 9.198484 10.210885 10.674314 9.301500 8.914920 11.732956 11.437827 6.980894 10.604169 10.797325 10.414288 9.204295 5.139876 5.236280 12.847459 13.207231 3.113652 3.256003 0.000000 10.410329 6.688286 7.611267 7.167054 7.753687 7.333123 11.878804 8.605296 9.545647 9.200119 10.480035 8.561447 10.506899 4.835624 9.793354 4.629925 4.097590 2.180383 3.443790 2.698503 1.103300 9.195204 9.816911 10.509379 9.026600 8.355345 11.329568 10.810038 6.695123 9.822007 10.269841 10.678669 9.685385 5.592457 4.819561 12.065331 12.608030 3.777491 2.476568 1.781188 0.000000 9.420278 6.694848 7.351072 7.546088 6.943473 7.182116 11.351334 8.262508 9.189468 8.725364 10.016146 7.922498 9.955015 4.834156 9.092778 4.124288 4.602684 2.179840 2.738683 3.410090 1.103930 8.959869 9.650856 10.060247 8.347115 8.000721 10.776386 10.517262 6.397584 9.380980 9.540702 10.043804 9.072147 4.847050 5.562815 11.525238 12.002847 2.554675 3.723456 1.779461 1.787929 0.000000 C14H21ClN2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6793999999998 AuxInfo=1/0/N:21,10,11,9,19,20,16,17,13,15,18,14,8,12,1,7,6,5,3,4,2/E:(5,6)(7,8)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.3,18.1,19.1,20.1/rA:42ClSO1O1O1NNCCCCC3CC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s6;s8;s9;s10;s5s8;s7s11;s2;s1s12;s14;s14;;s16s18;s17s18;s18;s8;s9;s9;s10;s10;s11;s11;s6;s13;s13;s15;s15;s16;s17;s7;s7;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2633439 0.1309523 0.1130863 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= 15576 NPrTT= 76747 LenC2= 12832 LenP2D= 38474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1737.14733405853 -1736.38728121972 0.760052838815 -1737.38718293407 -0.999901714359 -1737.61620743577 -0.229024501698 -1737.76382308965 -0.147615653877 -1737.86500871786 -0.101185628206 -1737.89412510490 -0.029116387045 -1737.90353010082 -0.009404995917 -1737.90467384026 -0.001143739445 -1737.90480691938 -0.000133079117 -1737.90482668305 -0.000019763673 -1737.90483454264 -0.000007859588 -1737.90509955207 -0.000265009427 -1737.90509857362 0.000000978452 -1737.90509967385 -0.000001100233 -1737.90509992943 -0.000000255585 -1737.90510003407 -0.000000104633 -1737.90510007188 -0.000000037809 -1737.90510007300 -0.000000001129 -1737.90510007315 -0.000000000150 -1737.90510007319 -0.000000000032 -1737.90510007 21 1.731227721358e+03 -8.039865841084e+03 2.595763048175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645803. IVT= 238302 IEndB= 238302 NGot= 4160749568 MDV= 3510836186 LenX= 3510836186 LenY= 3510763921 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419988. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.88D+02 5.38D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.45D+02 3.57D+00. 126 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.26D-01 1.28D-01. 126 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.94D-04 1.22D-03. 83 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.98D-08 1.33D-05. 7 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.06D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.54D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.650 32.585 187.990 10.509 -0.532 203.963 376.605 67.339 354.106 1.955 -23.684 441.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2799.700S Wed Jun 7 09:35:06 2017 -100.69458 -88.30411 -18.78429 -18.77176 -18.77175 -14.04196 -13.97064 -10.01659 -9.96867 -9.96811 -9.96743 -9.94812 -9.94260 -9.94246 -9.93440 -9.93391 -9.92250 -9.92004 -9.91273 -9.90155 -9.89386 -9.17311 -7.89535 -6.99948 -6.98485 -6.98476 -5.91504 -5.91352 -5.91262 -0.98553 -0.97769 -0.88521 -0.84738 -0.81584 -0.79642 -0.78038 -0.74422 -0.73100 -0.70878 -0.69611 -0.66843 -0.65525 -0.61909 -0.60150 -0.58212 -0.55487 -0.54784 -0.52943 -0.51016 -0.49750 -0.46671 -0.45902 -0.44907 -0.44352 -0.43563 -0.43392 -0.42301 -0.41977 -0.40880 -0.40703 -0.40519 -0.40012 -0.39579 -0.39142 -0.37609 -0.37010 -0.36542 -0.36218 -0.34847 -0.34240 -0.34082 -0.33414 -0.32822 -0.31850 -0.30566 -0.29669 -0.28789 -0.27363 -0.26050 -0.25907 -0.25745 -0.25692 -0.25224 -0.24804 -0.24470 -0.23659 -0.22184 -0.17308 -0.09863 -0.09068 -0.08458 -0.06835 -0.03016 -0.02684 -0.00999 0.00652 0.05636 0.06627 0.06841 0.07093 0.08116 0.08647 0.09422 0.10360 0.11538 0.11877 0.12017 0.12440 0.13002 0.13583 0.13917 0.13976 0.14483 0.14684 0.14887 0.16071 0.16265 0.16459 0.17581 0.17814 0.18031 0.18798 0.19087 0.20198 0.20266 0.21194 0.22509 0.22653 0.22979 0.23355 0.24587 0.25779 0.26434 0.27381 0.27875 0.29194 0.29662 0.30218 0.31250 0.31567 0.31803 0.31986 0.32561 0.32893 0.33998 0.34102 0.35175 0.36010 0.36432 0.36748 0.37364 0.38265 0.38618 0.38673 0.39437 0.39972 0.40605 0.40771 0.41206 0.42573 0.43095 0.45024 0.46346 0.47039 0.47176 0.48461 0.49586 0.49842 0.50481 0.51232 0.51911 0.52983 0.56437 0.57542 0.58126 0.59570 0.60022 0.60808 0.62350 0.62803 0.64047 0.64823 0.66028 0.68758 0.69189 0.70145 0.71664 0.72656 0.73084 0.74222 0.77089 0.78778 0.80005 0.81572 0.82087 0.84674 0.85380 0.86886 0.87573 0.88855 0.89334 0.90459 0.92680 0.94341 0.95039 0.95590 0.96598 0.97670 0.98345 0.98772 1.00527 1.01012 1.01817 1.02687 1.03537 1.05539 1.06503 1.07352 1.07891 1.08650 1.11516 1.14882 1.15818 1.17359 1.18182 1.18448 1.20597 1.23451 1.25337 1.26617 1.28906 1.31018 1.35999 1.39243 1.43165 1.46548 1.48771 1.59952 1.73842 5.05948 5.11231 5.20074 5.89852 5.90750 5.91778 7.39814 8.67664 22.26770 22.39401 22.50541 22.51195 22.54507 22.57422 22.58677 22.58917 22.61154 22.63009 22.65668 22.67342 22.67893 22.75549 31.46504 31.46862 41.41696 41.45133 41.54631 191.64267 217.55351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.023739 0.934816 -0.535682 -0.506494 -0.209560 -0.489112 -0.571305 -0.251316 -0.380983 -0.391444 -0.346190 0.311574 -0.399614 -0.080517 -0.725015 -0.213870 -0.266417 0.453247 -0.363232 -0.370305 -0.797099 0.293989 0.247059 0.201238 0.227109 0.206584 0.179917 0.221235 0.320060 0.207614 0.183546 0.270919 0.329092 0.300321 0.294238 0.275076 0.259694 0.248659 0.247199 0.245791 0.230168 0.232746 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 Cl S O O O N N C C C C C C C C C C C C C C -0.023739 0.934816 -0.535682 -0.506494 -0.209560 -0.169053 -0.036534 0.042673 0.067315 0.042249 0.054963 0.311574 -0.008453 -0.080517 -0.125003 0.086450 0.027822 0.453247 -0.114573 -0.123106 -0.088393 0.00000 -2.10544563e-01 -1.49476668e+00 -1.16620631e+00 2.50649600e+02 3.25850507e+01 1.87989586e+02 1.05088635e+01 -5.31554767e-01 2.03962690e+02 -8.0524 0.0015 0.0017 0.0022 2.2559 7.0089 18.1311 22.9747 24.3617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1285 22.8237 24.1385 28.3849 33.7362 44.9290 52.4441 70.6927 83.8087 94.2120 112.9344 126.3903 132.6134 135.1020 153.1906 163.7430 172.7962 214.1775 225.2000 226.6640 234.8112 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