Gaussian 09 GINC-KIMIK2024 CBGUSER 000290024 EM64L-G09RevD.01 12-Apr-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 312.2997999999998 0 1 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6152.inp" -scrdir="/scratch/" chk=000290024.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290024 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 6 9 10 4 6 8 10 14 7 9 12 11 10 17 13 16 18 15 23 19 21 15 25 20 26 27 20 28 22 29 24 30 22 31 32 24 33 34 35 36 37 38 1.755 1.7626 1.2089 1.4298 1.4292 1.4207 1.5114 1.3781 1.4295 1.4279 1.4211 1.3766 1.5139 1.3767 1.4329 1.4281 1.3684 1.4354 1.4902 1.4299 1.4325 1.3695 1.091 1.4222 1.0912 1.0892 1.3736 1.0896 1.4239 1.0907 1.4269 1.0901 1.3728 1.0894 1.089 1.3727 1.0901 1.0896 1.1024 1.101 1.0985 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 10 7 7 9 1 1 3 5 5 10 3 3 13 1 1 5 2 2 4 6 6 15 5 5 19 8 8 15 4 4 20 11 11 13 8 8 20 7 7 22 9 9 24 12 12 22 14 14 16 12 12 24 17 17 19 11 11 11 35 35 36 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 6 8 8 10 14 14 9 12 12 3 11 11 10 17 17 13 16 16 5 18 18 4 7 7 15 23 23 19 21 21 15 25 25 20 26 26 13 27 27 20 28 28 22 29 29 24 30 30 22 31 31 16 32 32 24 33 33 19 34 34 35 36 37 36 37 37 21 38 38 103.1833 122.6766 118.9647 118.3563 122.2321 120.1593 117.6086 122.6025 119.3712 118.0226 114.8436 122.6278 122.39 121.8998 120.0535 118.0457 118.9487 119.5794 121.4712 115.4513 122.0894 122.3479 122.7591 122.3879 113.1661 118.4771 122.945 118.5746 119.2314 119.1518 121.6157 121.0166 118.3663 120.6171 120.7082 120.7102 118.5812 120.7982 118.5246 120.6768 120.3038 118.8249 120.8706 120.5604 120.8599 118.5787 119.2223 121.7425 119.0341 120.2846 118.7854 120.9293 120.2634 118.7581 120.9784 120.8438 118.4362 120.7196 120.4922 118.5991 120.9085 112.4444 110.7387 112.5908 107.0395 106.5535 107.1378 120.4089 118.6479 120.9429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 9 9 6 6 6 6 8 8 4 4 8 8 4 4 6 6 3 3 14 14 3 3 10 10 9 9 12 12 7 7 12 12 7 7 9 9 1 1 3 3 5 5 17 17 5 5 10 10 3 3 16 16 3 3 13 13 1 1 5 5 6 6 23 23 6 6 6 15 15 15 5 5 21 21 5 5 19 19 8 8 25 25 4 4 26 26 8 8 28 28 7 7 29 29 9 9 30 30 12 12 31 31 12 12 33 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 9 9 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 23 23 23 23 23 23 19 19 19 19 21 21 21 21 15 15 15 15 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 24 3 11 5 18 10 14 10 14 1 11 1 11 13 16 13 16 2 7 2 7 20 26 20 26 10 17 10 17 1 18 1 18 19 21 19 21 15 23 15 23 2 4 2 4 22 29 22 29 15 25 15 25 20 28 20 28 24 30 24 30 13 27 13 27 35 36 37 35 36 37 22 31 22 31 24 33 24 33 11 27 11 27 16 32 16 32 14 32 14 32 19 34 19 34 21 38 21 38 17 34 17 34 18 38 18 38 92.8652 -91.3223 -91.107 92.6477 -2.3803 177.6899 178.1893 -1.7405 -4.606 179.5704 174.8277 -0.9959 -179.2815 1.0087 1.2633 -178.4465 106.6477 -87.8523 -73.4208 92.0792 1.2938 -178.4846 -178.6392 1.5824 1.1592 -178.4716 -179.5539 0.8153 3.1065 179.3411 -176.1895 0.045 -0.1738 -179.7953 179.1457 -0.4758 -175.4786 5.1839 0.0207 -179.3167 -104.7535 89.6853 74.8844 -90.6768 -0.8735 178.7667 179.4817 -0.8782 -0.5977 179.4792 179.1063 -0.8168 0.1711 179.8798 -179.5311 0.1776 176.3615 -3.2388 0.375 -179.2253 0.69 -179.5423 -179.9431 -0.1754 -36.5752 83.1223 -156.9562 144.088 -96.2145 23.707 -0.413 179.8776 179.1988 -0.5106 0.4966 -179.7306 -179.1155 0.6573 -0.398 179.8393 179.5234 -0.2393 -0.0884 179.942 179.6947 -0.275 -0.6482 179.3208 179.6491 -0.3819 0.281 -179.8616 -179.3673 0.4901 -0.3604 179.8445 179.2509 -0.5443 0.37 -179.4841 -179.9269 0.219 -0.0756 179.7148 -179.8431 -0.0527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 79946 LenC2= 14004 LenP2D= 44838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.75D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00249 0.00760 0.01534 0.01559 0.01577 0.01647 0.01727 0.01732 0.01798 0.01824 0.01866 0.01886 0.01961 0.01976 0.01983 0.02005 0.02010 0.02032 0.02081 0.02094 0.02099 0.02116 0.02120 0.02166 0.02190 0.02208 0.02220 0.02255 0.02371 0.02755 0.04381 0.07073 0.07350 0.09925 0.11907 0.15413 0.15853 0.15906 0.15949 0.15994 0.15997 0.15997 0.15998 0.15998 0.15999 0.16001 0.16021 0.16080 0.16294 0.17616 0.19554 0.22071 0.22124 0.22300 0.22532 0.22962 0.23453 0.23570 0.24153 0.24367 0.24730 0.24840 0.24889 0.25431 0.25843 0.26876 0.29014 0.30339 0.31197 0.33355 0.33500 0.33611 0.33695 0.33883 0.34679 0.34707 0.34730 0.34804 0.34819 0.34864 0.34873 0.34896 0.34912 0.34924 0.34987 0.36721 0.37757 0.38327 0.38833 0.39349 0.39550 0.39763 0.40326 0.40784 0.41042 0.41888 0.41983 0.46600 0.47552 0.47931 0.48652 0.48987 0.49066 0.49439 0.50180 0.50568 0.94488 RFO step: Lambda=-2.14426468D-09. 1 2 0.00059181 0.00000039 0.00000039 0.00000010 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 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 D103 D104 D105 D106 3.51180 3.48862 2.39478 2.72213 2.71841 2.74333 2.87150 2.65563 2.71951 2.71618 2.74926 2.65909 2.89813 2.65598 2.70400 2.70698 2.63749 2.71362 2.86436 2.70546 2.71043 2.63101 2.07172 2.69383 2.06920 2.07095 2.63592 2.07172 2.69327 2.06937 2.70094 2.06806 2.63567 2.07156 2.06909 2.63468 2.07183 2.06922 2.08558 2.09253 2.08471 2.06908 1.74914 2.15178 2.06840 2.06205 2.19396 2.08648 1.99938 2.15569 2.07776 2.04883 2.05195 2.09260 2.13349 2.21676 2.08065 1.98500 2.07654 2.09165 2.11464 2.07489 2.08134 2.12616 2.09730 2.06861 2.04718 2.06018 2.14643 2.07658 2.08763 2.08827 2.10697 2.10990 2.07369 2.09945 2.12086 2.06763 2.09439 2.12038 2.06564 2.09664 2.10243 2.07354 2.10704 2.12376 2.07582 2.08361 2.09855 2.08730 2.09733 2.10118 2.07527 2.10658 2.09101 2.08688 2.10503 2.11238 2.06899 2.10165 2.09457 2.08475 2.10381 1.94595 1.93138 1.93747 1.86558 1.90071 1.88008 2.09152 2.08609 2.10557 1.65969 -1.58820 -1.36269 1.82095 -0.25465 2.98009 2.93485 -0.11360 -0.14517 3.10539 2.94868 -0.08394 -3.10105 0.06869 0.08595 -3.02749 2.37700 -1.16366 -0.85367 1.88886 0.07637 -3.09168 -2.98209 0.13304 0.00656 -3.08996 3.10131 0.00479 -0.03834 3.06008 -3.13382 -0.03539 0.02729 -3.08731 3.12490 0.01030 -3.00876 0.13511 0.02140 -3.11792 -2.02108 1.51284 1.07754 -1.67173 -0.03408 3.10524 -3.13635 0.00296 -0.02814 3.13188 3.08492 -0.03824 0.01605 3.13746 -3.09677 0.02464 3.13118 -0.00980 0.03291 -3.10807 0.04048 -3.13573 -3.10330 0.00368 -0.70921 1.36475 -2.83179 2.43468 -1.77454 0.31210 -0.03113 3.12927 3.08317 -0.03962 0.01729 3.13976 -3.09699 0.02548 -0.03670 3.14012 3.08619 -0.02018 0.00984 3.12712 -3.10490 0.01238 -0.05611 3.11005 3.10606 -0.01096 0.03085 -3.12252 -3.10846 0.02135 -0.00408 3.13657 3.13690 -0.00564 0.00260 -3.12708 3.12505 -0.00464 -0.02080 3.12174 3.14027 -0.00037 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00018 -0.00008 -0.00035 -0.00033 0.00012 0.00004 0.00013 0.00005 0.00018 0.00008 0.00017 0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00019 -0.00025 -0.00011 -0.00018 -0.00001 0.00003 -0.00009 -0.00005 0.00027 0.00014 0.00025 0.00012 0.00016 0.00013 0.00017 0.00015 -0.00010 -0.00009 -0.00011 -0.00011 -0.00012 -0.00008 -0.00002 0.00002 -0.00041 -0.00034 -0.00029 -0.00021 -0.00006 -0.00004 -0.00017 -0.00015 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00010 -0.00010 -0.00008 -0.00008 -0.00005 -0.00003 -0.00009 -0.00007 0.00175 0.00177 0.00170 0.00179 0.00181 0.00174 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00008 -0.00005 0.00004 0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00005 0.00001 0.00007 0.00002 0.00007 0.00002 3.51176 3.48864 2.39481 2.72213 2.71842 2.74332 2.87153 2.65564 2.71950 2.71618 2.74925 2.65907 2.89810 2.65599 2.70401 2.70697 2.63748 2.71363 2.86437 2.70546 2.71043 2.63100 2.07172 2.69382 2.06919 2.07095 2.63593 2.07172 2.69327 2.06937 2.70094 2.06806 2.63568 2.07156 2.06909 2.63468 2.07183 2.06922 2.08556 2.09255 2.08472 2.06908 1.74910 2.15177 2.06841 2.06205 2.19401 2.08647 1.99933 2.15568 2.07777 2.04883 2.05195 2.09262 2.13349 2.21676 2.08065 1.98501 2.07655 2.09166 2.11463 2.07488 2.08135 2.12616 2.09725 2.06861 2.04720 2.06018 2.14647 2.07653 2.08762 2.08827 2.10697 2.10989 2.07368 2.09946 2.12086 2.06763 2.09439 2.12039 2.06563 2.09665 2.10243 2.07354 2.10704 2.12375 2.07581 2.08363 2.09855 2.08731 2.09733 2.10118 2.07528 2.10658 2.09101 2.08688 2.10503 2.11238 2.06899 2.10165 2.09457 2.08476 2.10380 1.94594 1.93133 1.93746 1.86563 1.90076 1.88005 2.09152 2.08609 2.10558 1.65951 -1.58829 -1.36304 1.82062 -0.25452 2.98013 2.93498 -0.11355 -0.14499 3.10547 2.94885 -0.08387 -3.10111 0.06864 0.08590 -3.02753 2.37681 -1.16391 -0.85378 1.88869 0.07636 -3.09165 -2.98218 0.13300 0.00683 -3.08982 3.10157 0.00492 -0.03819 3.06021 -3.13365 -0.03525 0.02719 -3.08740 3.12478 0.01019 -3.00888 0.13503 0.02137 -3.11790 -2.02149 1.51250 1.07725 -1.67194 -0.03414 3.10521 -3.13653 0.00281 -0.02815 3.13190 3.08489 -0.03824 0.01605 3.13747 -3.09675 0.02466 3.13108 -0.00990 0.03283 -3.10815 0.04043 -3.13576 -3.10339 0.00360 -0.70746 1.36652 -2.83009 2.43647 -1.77273 0.31384 -0.03112 3.12928 3.08317 -0.03961 0.01730 3.13977 -3.09698 0.02549 -0.03663 3.14017 3.08623 -0.02016 0.00980 3.12711 -3.10498 0.01233 -0.05607 3.11007 3.10610 -0.01095 0.03082 -3.12251 -3.10851 0.02134 -0.00411 3.13658 3.13687 -0.00562 0.00265 -3.12707 3.12510 -0.00463 -0.02074 3.12177 3.14033 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.004140 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149453e-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 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 6 9 10 4 6 8 10 14 7 9 12 11 10 17 13 16 18 15 23 19 21 15 25 20 26 27 20 28 22 29 24 30 22 31 32 24 33 34 35 36 37 38 1.8584 1.8461 1.2673 1.4405 1.4385 1.4517 1.5195 1.4053 1.4391 1.4373 1.4548 1.4071 1.5336 1.4055 1.4309 1.4325 1.3957 1.436 1.5158 1.4317 1.4343 1.3923 1.0963 1.4255 1.095 1.0959 1.3949 1.0963 1.4252 1.0951 1.4293 1.0944 1.3947 1.0962 1.0949 1.3942 1.0964 1.095 1.1036 1.1073 1.1032 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 6 3 3 10 7 7 9 1 1 3 5 5 10 3 3 13 1 1 5 2 2 4 6 6 15 5 5 19 8 8 15 4 4 20 11 11 13 8 8 20 7 7 22 9 9 24 12 12 22 14 14 16 12 12 24 17 17 19 11 11 11 35 35 36 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 9 6 8 8 10 14 14 9 12 12 3 11 11 10 17 17 13 16 16 5 18 18 4 7 7 15 23 23 19 21 21 15 25 25 20 26 26 13 27 27 20 28 28 22 29 29 24 30 30 22 31 31 16 32 32 24 33 33 19 34 34 35 36 37 36 37 37 21 38 38 100.2184 123.2877 118.5109 118.1466 125.7047 119.5465 114.5558 123.5122 119.047 117.3891 117.5683 119.8972 122.2401 127.0107 119.2126 113.7324 118.9771 119.8429 121.1599 118.8825 119.2523 121.8197 120.1663 118.5227 117.2946 118.0394 122.9813 118.9792 119.6123 119.6491 120.7202 120.8881 118.8136 120.2898 121.5163 118.4664 120.0 121.489 118.3524 120.1288 120.4602 118.8048 120.7247 121.6822 118.9356 119.3821 120.2382 119.5935 120.1683 120.3885 118.9043 120.6983 119.8063 119.5693 120.6096 121.0307 118.5444 120.4157 120.0099 119.4473 120.5393 111.4944 110.6599 111.009 106.8901 108.9028 107.7206 119.8353 119.5243 120.6404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 9 9 6 6 6 6 8 8 4 4 8 8 4 4 6 6 3 3 14 14 3 3 10 10 9 9 12 12 7 7 12 12 7 7 9 9 1 1 3 3 5 5 17 17 5 5 10 10 3 3 16 16 3 3 13 13 1 1 5 5 6 6 23 23 6 6 6 15 15 15 5 5 21 21 5 5 19 19 8 8 25 25 4 4 26 26 8 8 28 28 7 7 29 29 9 9 30 30 12 12 31 31 12 12 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 9 9 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 23 23 23 23 23 23 19 19 19 19 21 21 21 21 15 15 15 15 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 22 22 22 22 24 24 24 3 11 5 18 10 14 10 14 1 11 1 11 13 16 13 16 2 7 2 7 20 26 20 26 10 17 10 17 1 18 1 18 19 21 19 21 15 23 15 23 2 4 2 4 22 29 22 29 15 25 15 25 20 28 20 28 24 30 24 30 13 27 13 27 35 36 37 35 36 37 22 31 22 31 24 33 24 33 11 27 11 27 16 32 16 32 14 32 14 32 19 34 19 34 21 38 21 38 17 34 17 34 18 38 18 95.0934 -90.9974 -78.0761 104.3326 -14.5902 170.7464 168.1543 -6.5091 -8.3178 177.9256 168.9471 -4.8096 -177.6771 3.9355 4.9247 -173.4627 136.1919 -66.6726 -48.9118 108.2238 4.3758 -177.1402 -170.8611 7.6229 0.3759 -177.0416 177.6922 0.2747 -2.1969 175.3298 -179.5546 -2.0278 1.5634 -176.8896 179.0435 0.5904 -172.3893 7.7412 1.2261 -178.6435 -115.7992 86.6793 61.7387 -95.7829 -1.9524 177.9173 -179.6999 0.1698 -1.6123 179.4438 176.753 -2.1909 0.9198 179.7633 -177.4316 1.4119 179.4034 -0.5615 1.8855 -178.0794 2.3192 -179.6643 -177.8059 0.2106 -40.6348 78.1946 -162.2497 139.4969 -101.6738 17.8819 -1.7838 179.2937 176.6524 -2.2701 0.9909 179.8952 -177.4447 1.4597 -2.1027 179.9155 176.8257 -1.1561 0.5636 179.1707 -177.8975 0.7096 -3.2148 178.1929 177.9641 -0.6282 1.7673 -178.9075 -178.1018 1.2234 -0.2337 179.7123 179.731 -0.323 0.149 -179.1687 179.052 -0.2657 -1.1919 178.8627 179.9241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2997999999998 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938386 0.000000 2.688940 3.431517 0.000000 2.966263 2.392344 1.429847 0.000000 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9.298408 2.167636 5.887478 5.296458 1.094910 8.858616 8.883135 7.408452 9.863541 7.265615 2.518819 4.800498 10.309107 2.507288 6.813240 5.280002 4.358110 6.093985 0.000000 0.3330971 0.2268049 0.1642640 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= 264 264 264 264 265 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 79946 LenC2= 13923 LenP2D= 44401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.32D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 266 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1318.29850826796 -1317.85008473117 0.448423536794 -1318.37055654426 -0.520471813093 -1318.68410447293 -0.313547928671 -1318.67127033906 0.012834133870 -1318.69578999858 -0.024519659526 -1318.69765674437 -0.001866745791 -1318.69772111689 -0.000064372517 -1318.69774442523 -0.000023308338 -1318.69757799977 0.000166425461 -1318.69756714363 0.000010856138 -1318.69757968320 -0.000012539568 -1318.69757986505 -0.000000181850 -1318.69758002447 -0.000000159425 -1318.69758005059 -0.000000026111 -1318.69758005100 -0.000000000410 -1318.69758005117 -0.000000000178 -1318.69758005107 0.000000000101 -1318.69758005 18 1.314433955565e+03 -7.290241321207e+03 2.555355871683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58243196e-02 -7.61553376e-01 -1.84920374e+00 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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000625610 -0.023469029 0.048864502 -0.004723749 0.040373439 0.079867479 -0.001514956 0.002059532 -0.000743532 -0.000692467 -0.009878415 0.003810107 0.001719819 0.001572578 0.000006655 0.011351489 0.015016788 -0.012926288 0.004183854 -0.010489547 0.003862239 0.012721387 0.000428605 -0.009453295 -0.007937528 0.011376365 -0.007924571 0.002554135 -0.022365898 -0.060859972 0.015269662 -0.009647064 -0.007526064 -0.012894928 -0.001529160 -0.009115141 0.005262021 0.016946305 -0.005792703 0.005241529 0.014070108 -0.003794098 -0.005926868 -0.011489689 0.004641071 0.008625507 -0.011520662 -0.005485530 -0.008884016 0.012469287 -0.004543860 -0.010661125 -0.016602915 -0.006514355 -0.006151832 -0.014397279 -0.004882442 -0.005776328 0.014516435 0.003369957 -0.007870781 0.013963722 -0.005285384 0.003257125 0.016277374 0.003102362 -0.003221732 -0.013542492 0.007590267 0.006072562 -0.015422660 0.003167251 0.003297118 0.000491664 -0.001950150 -0.002548935 0.001364181 0.001613623 0.002273628 -0.003623329 -0.000971473 0.003741754 0.000443426 -0.002590986 0.002303578 0.002086830 0.001514513 0.002124502 -0.000587431 0.002639671 -0.003884095 -0.000300599 -0.002559217 0.001895568 0.003584037 -0.001636496 -0.003669585 -0.000447419 -0.002177708 -0.002554916 0.002779259 -0.001600177 -0.002397584 0.001789068 0.000612674 -0.002905073 -0.002264475 -0.002255907 0.003893215 -0.000592307 -0.002559615 -0.002197563 -0.003438633 -0.001513407 0.079867479 0.013467763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1318.72673402920 -1318.72680550996 -0.000071480761 -1318.72680381525 0.000001694718 -1318.72680074443 0.000003070813 -1318.72680055123 0.000000193207 -1318.72680099030 -0.000000439074 -1318.72680131020 -0.000000319901 -1318.72680133796 -0.000000027755 -1318.72680133932 -0.000000001367 -1318.72680133941 -0.000000000093 -1318.72680133947 -0.000000000055 -1318.72680133947 0.000000000005 -1318.72680134 12 1.312932156401e+03 -7.205209845443e+03 2.513730568384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 V V V V V V V V V V V -88.101226 -18.744271 -9.992110 -9.947364 -9.944851 -9.935757 -9.934634 -9.934562 -9.930803 -9.928720 -9.927023 -9.924708 -9.922616 -9.920700 -9.920054 -9.919338 -9.917462 -9.917429 -9.917215 -9.916897 -9.916618 -9.916006 -9.915664 -9.899524 -7.702464 -5.725441 -5.720726 -5.711816 -0.941316 -0.816827 -0.808608 -0.770201 -0.760922 -0.744619 -0.715607 -0.700886 -0.696739 -0.685543 -0.666739 -0.646108 -0.628796 -0.593172 -0.575096 -0.569680 -0.560293 -0.546995 -0.543827 -0.489141 -0.477229 -0.472717 -0.466832 -0.456176 -0.448199 -0.431953 -0.417446 -0.414396 -0.405753 -0.393364 -0.391350 -0.388666 -0.381169 -0.374774 -0.367047 -0.362770 -0.359463 -0.355136 -0.351869 -0.345779 -0.339641 -0.335210 -0.321560 -0.312075 -0.309779 -0.308998 -0.305784 -0.295806 -0.290732 -0.262841 -0.257612 -0.235214 -0.229875 -0.216647 -0.212465 -0.204987 -0.187992 -0.097206 -0.080461 -0.062839 -0.053320 -0.048793 -0.027214 -0.022194 0.020953 0.024123 0.034116 0.046044 0.085548 0.094227 0.103265 0.104800 0.108089 0.113133 0.118884 0.121591 0.126426 0.129109 0.131165 0.142038 0.142442 0.150266 0.153999 0.159920 0.170785 0.178396 0.186702 0.192045 0.200625 0.207822 0.214307 0.216029 0.222552 0.227318 0.231628 0.235670 0.238977 0.241515 0.251979 0.259315 0.262231 0.268162 0.273776 0.274595 0.279400 0.292304 0.293806 0.302933 0.305628 0.318650 0.321967 0.331178 0.332534 0.337699 0.342331 0.346076 0.351927 0.355165 0.357942 0.364374 0.365801 0.369386 0.373828 0.376035 0.381594 0.383753 0.389554 0.395008 0.396372 0.402538 0.406498 0.409456 0.410476 0.419866 0.421817 0.431069 0.432668 0.440975 0.443918 0.448911 0.451473 0.458855 0.474631 0.475445 0.481722 0.491112 0.498092 0.510483 0.516467 0.525522 0.534855 0.548557 0.564213 0.571924 0.579216 0.585722 0.594927 0.600299 0.615766 0.620193 0.627255 0.628945 0.632841 0.641139 0.647789 0.660005 0.671144 0.696849 0.698105 0.709720 0.731444 0.735290 0.754344 0.769068 0.777202 0.794708 0.803121 0.828423 0.837162 0.859927 0.878154 0.891620 0.909990 0.921193 0.925157 0.943159 0.950662 0.954260 0.962588 0.978738 0.983426 0.987927 0.992362 0.998465 1.004523 1.026194 1.033003 1.078529 1.103478 1.133389 1.136084 1.144929 1.172170 1.174286 1.185145 1.201239 1.211199 1.220367 1.240639 1.244459 1.257578 1.274347 1.287070 1.291841 1.314805 1.422156 1.433984 1.459433 1.479178 1.735327 5.155691 5.251335 5.265066 7.661891 22.238443 22.346016 22.478076 22.483587 22.557980 22.568465 22.572641 22.587615 22.596652 22.609535 22.615402 22.632788 22.675103 22.679993 22.687393 22.704812 22.727692 22.733770 22.762169 22.779199 22.789281 22.813230 41.573362 191.943622 121.095680 29.116560 15.955880 15.953606 15.953410 15.953008 15.952778 15.955375 15.953436 15.953216 15.952783 15.952522 15.954277 15.954962 15.954594 15.953776 15.954399 15.954001 15.953878 15.954368 15.955213 15.954324 15.955233 15.955421 18.392739 17.453172 17.460713 17.471569 2.599246 1.525978 1.487625 1.571733 1.524956 1.677386 1.620912 1.565114 1.793513 1.648403 1.656115 1.794076 1.624552 1.631714 1.519934 1.514824 1.536830 1.445499 1.541626 1.608726 1.238469 1.321505 1.451116 1.216721 1.319765 1.440370 1.423008 1.252485 1.293088 1.325600 1.223538 1.336733 1.412373 1.444322 1.371046 1.361564 1.324196 1.289552 1.188457 1.320956 1.577063 1.383075 1.533470 1.504000 1.541034 1.389678 1.509574 1.219907 1.303385 1.436470 1.237924 1.177883 1.201154 1.910816 1.407460 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2.524232 2.602383 2.627476 2.305883 2.153441 2.679419 2.367678 2.313888 2.250768 2.354249 2.304290 2.472700 2.269707 2.474430 2.634569 2.773690 2.513453 2.839051 2.847955 2.839934 2.828825 2.884041 2.924976 2.704020 2.964520 2.887392 2.941240 2.868469 2.849793 2.906574 2.975710 2.806344 2.722028 2.702341 2.647506 2.695237 2.669951 2.692515 2.737356 2.949847 3.331764 3.000088 3.060030 3.140448 3.095498 3.180285 2.898162 2.912919 2.891151 2.918022 2.874012 2.925239 2.967790 5.221609 13.882338 13.870135 13.837482 29.885467 57.413801 57.407351 57.406176 57.407210 57.410665 57.400400 57.406469 57.404975 57.405413 57.407384 57.405234 57.390764 57.402036 57.399221 57.406392 57.403389 57.400867 57.397480 57.391327 57.385652 57.389742 57.383494 105.842249 495.531727 1.312932156401D+03 PT9329.100S 2018-04-12T20:48:14.000+02:00 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 S O C C C C C C C C C C C C C C C C C C C C C 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-0.259156 0.240679 0.261441 0.236979 0.244487 0.249664 0.250919 0.242451 0.234374 0.242699 0.234133 0.246405 0.249387 0.225062 0.234622 0.00000 1.76655464e-01 -9.20587687e-01 -1.86262497e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4490 -2.3399 -4.7343 5.3001 -125.3384 -125.8888 -156.1742 2.5558 1.4914 -7.6839 10.4621 9.9117 -20.3737 2.5558 1.4914 -7.6839 -14.9920 23.8123 -50.5366 1.1085 7.3781 -79.4517 0.6474 -8.6054 -31.7821 4.7326 -4892.6795 -3047.5740 -1089.2859 -86.1250 25.1593 -78.8851 -24.9287 22.2618 -28.9936 -1252.1955 -974.9813 -799.3758 -5.9907 11.3790 -44.8873 0 -1318.7268013 5.513E-9 4.899E-6 7.7783041,7.3690712,-15.1473753,1.9001451,1.1088539,-5.7127844 C01 [X(C22H14O1S1)] 0.1766555 -0.9205877 -1.862625 @ 0.000010775 -0.000000661 -0.000004791 -0.000001388 0.000011045 0.000018187 0.000004125 0.000002620 -0.000005087 0.000002368 -0.000003105 0.000001214 -0.000001328 0.000002110 0.000000177 -0.000006815 0.000002103 0.000007550 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-0.000001550 0.000004681 -0.000003577 -0.000002502 0.000005125 0.000001617 0.000004130 -0.000004101 0.000004633 -0.000000210 -0.000005727 0.000003344 0.000003707 -0.000004958 0.000002692 -0.000002263 0.000003188 312.2997999999998 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290024 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2997999999998 0 1 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7127.inp" -scrdir="/scratch/" chk=000290024-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290024 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000165 0.000044 0.135997 0.028091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.8203279095 276 644 276 85 85 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 38 38 38 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 0 312.2997999999998 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524611 0.000000 2.827948 3.660689 0.000000 3.127498 2.418731 1.440491 0.000000 2.835026 3.564319 3.803447 3.543149 0.000000 1.858365 4.157483 1.438518 2.533564 3.494959 0.000000 3.151695 2.411233 3.368688 2.607348 1.439102 3.587830 0.000000 4.170380 4.873971 1.451707 2.485721 5.066094 2.479318 4.613065 0.000000 1.846100 4.037580 3.670156 3.817769 1.437342 2.842329 2.533979 4.969739 0.000000 2.808663 1.267264 2.634174 1.519532 2.660856 3.132294 1.533627 3.918255 3.155988 0.000000 2.835552 5.561380 2.491788 3.822299 4.492964 1.407127 4.839110 2.877257 3.633487 4.531012 0.000000 4.177023 4.766145 5.067424 4.826662 1.454845 4.759030 2.494125 6.194408 2.471128 3.955580 5.566139 0.000000 4.674073 6.119929 2.483464 3.789273 5.790780 2.825635 5.638484 1.430895 5.446590 5.106104 2.467602 6.824893 0.000000 4.507203 2.915989 2.458941 1.405301 4.694152 3.792960 3.529729 2.830477 5.167000 2.461443 4.947979 5.842464 4.261204 0.000000 4.159387 6.394998 2.850131 4.289787 5.544822 2.437573 5.719188 2.455873 4.899324 5.340673 1.435987 6.542611 1.392270 5.108612 0.000000 5.303155 5.122976 2.495812 2.853517 5.910247 3.790465 5.164216 1.432474 6.067242 4.355824 4.307759 6.988084 2.494115 2.440183 3.766761 0.000000 4.555248 2.975294 4.377902 3.412784 2.453713 4.849923 1.405485 5.417599 3.794176 2.462197 6.072008 2.831785 6.535578 3.871876 6.796678 5.675818 0.000000 2.806099 5.380666 4.814718 5.158769 2.475751 3.754629 3.806618 5.993196 1.395697 4.549345 4.117614 2.844802 6.209038 6.518504 5.408949 7.199494 4.926112 0.000000 5.328970 5.061893 5.766526 5.279177 2.494922 5.765061 2.861231 6.784969 3.785047 4.385626 6.663433 1.431666 7.558211 6.017060 7.489873 7.334001 2.442322 4.276059 0.000000 5.436830 4.328069 2.862625 2.470088 5.771932 4.294589 4.739897 2.454281 6.157150 3.800370 5.153120 6.856488 3.765726 1.425511 4.908609 1.394870 5.034442 7.430581 7.019278 0.000000 4.671675 5.971555 5.944593 5.953322 2.497657 5.339158 3.803384 7.034445 2.825781 5.154534 5.866739 1.434298 7.429684 7.080429 6.905995 7.990673 4.264917 2.443243 2.490955 8.028970 0.000000 5.480633 4.336489 5.483162 4.706345 2.857013 5.803829 2.471991 6.451127 4.292229 3.811458 6.879076 2.452582 7.432972 5.176462 7.602116 6.754852 1.425217 5.124873 1.394737 6.214685 3.763796 0.000000 3.182617 6.479116 3.897212 5.101989 4.957053 2.568972 5.641126 4.391951 3.782544 5.516644 1.515751 5.871624 3.835357 6.334146 2.543354 5.821735 6.944698 3.759312 7.144327 6.645591 5.819756 7.604874 0.000000 4.147574 6.226873 5.852508 6.097980 2.873628 4.943228 4.310739 6.961232 2.449486 5.396447 5.261499 2.462263 7.173776 7.373286 6.421135 8.094240 5.119902 1.429275 3.768222 8.286160 1.394213 4.913125 4.901058 0.000000 5.767363 7.040712 3.473399 4.664143 6.801243 3.921586 6.599988 2.182077 6.514145 6.059425 3.460489 7.772125 1.096308 4.892117 2.163335 2.713787 7.392444 7.242899 8.426076 4.102806 8.374024 8.257864 4.705294 8.152092 0.000000 5.072943 2.626057 3.444309 2.154232 4.987754 4.675928 3.647524 3.925425 5.632942 2.597390 5.919591 6.059580 5.356156 1.094971 6.176968 3.430375 3.698910 7.020046 6.050833 2.189049 7.388875 5.028297 7.243446 7.802196 5.970854 0.000000 5.013180 7.467594 3.945888 5.385484 6.417349 3.423665 6.718915 3.449635 5.677926 6.411156 2.181222 7.315338 2.161281 6.178185 1.095899 4.652552 7.797231 5.977795 8.306360 5.882807 7.518109 8.521098 2.714973 6.928343 2.495375 7.254441 0.000000 6.282633 6.201469 3.482358 3.949493 6.906491 4.658520 6.207255 2.183399 7.039163 5.449123 4.932119 7.920376 2.714073 3.441322 4.100877 1.096309 6.657002 8.103363 8.234477 2.170286 8.876902 7.665794 6.414147 8.970074 2.471262 4.345908 4.800562 0.000000 5.140191 2.790646 4.602245 3.406245 3.443743 5.326829 2.159596 5.521895 4.685651 2.591137 6.613149 3.926449 6.776504 3.474501 7.224070 5.517067 1.095062 5.904799 3.427646 4.641671 5.359007 2.182170 7.623494 6.190288 7.562810 3.033235 8.267483 6.474280 0.000000 2.913793 5.967114 5.154916 5.675589 3.460907 3.892931 4.687074 6.273951 2.157363 5.189242 3.991833 3.939103 6.315137 7.073475 5.334414 7.574853 5.900141 1.094370 5.370201 7.920303 3.433755 6.193156 3.267725 2.193758 7.337985 7.643263 5.773065 8.438659 6.829101 0.000000 6.306031 6.128634 6.780395 6.347287 3.483207 6.733652 3.957428 7.736714 4.652978 5.481144 7.531901 2.183696 8.435220 7.047746 8.328042 8.278730 3.442660 4.900268 1.096222 7.994676 2.708404 2.169815 7.916296 4.098152 9.264857 7.065602 9.078477 9.131749 4.340244 5.977383 0.000000 6.483720 4.991157 3.957178 3.451953 6.695092 5.388101 5.566670 3.451574 7.179554 4.640255 6.222448 7.714493 4.657851 2.184346 5.886370 2.167908 5.655905 8.472198 7.729929 1.094916 8.942851 6.798495 7.721782 9.283101 4.811846 2.513341 6.810281 2.512525 5.093011 8.992309 8.669793 0.000000 5.768033 6.885785 6.933592 6.911965 3.483188 6.380677 4.673170 7.958458 3.922110 6.104161 6.851629 2.182210 8.328199 7.964603 7.820679 8.862909 4.887810 3.442822 2.702974 8.886115 1.096363 4.091924 6.766388 2.166465 9.225404 8.225967 8.380523 9.713214 5.962760 4.347545 2.456486 9.755995 0.000000 6.535712 5.029191 6.341439 5.475087 3.951770 6.792060 3.452448 7.202037 5.387175 4.644029 7.871607 3.449820 8.230013 5.719629 8.507038 7.335673 2.182816 6.194756 2.167103 6.687099 4.654243 1.094987 8.653053 5.889307 8.985364 5.432885 9.427727 8.189380 2.500892 7.270412 2.510776 7.125498 4.797702 0.000000 2.796768 6.243740 4.200283 5.228241 4.983891 2.797031 5.667618 4.917842 3.662653 5.440930 2.177483 5.984817 4.564851 6.517109 3.381860 6.314440 7.041643 3.612896 7.315636 6.988653 5.920737 7.766241 1.103644 4.898572 5.488607 7.337793 3.647790 6.997194 7.708651 2.939013 8.122330 8.067520 6.912868 8.842792 0.000000 3.424568 6.723694 4.332432 5.444767 4.600242 3.017986 5.512341 4.908834 3.448101 5.691198 2.169798 5.280683 4.403980 6.723900 3.154283 6.330310 6.752791 3.118932 6.583826 7.109864 5.028443 7.217431 1.107322 4.061547 5.266296 7.592631 3.281668 6.945675 7.549728 2.668095 7.250688 8.192563 5.900089 8.263963 1.776039 0.000000 4.230682 7.470513 4.652433 5.957623 6.033231 3.454993 6.695366 4.868869 4.877196 6.515160 2.171059 6.900280 4.020506 7.098550 2.640566 6.265667 7.976588 4.761369 8.158191 7.238149 6.778925 8.629207 1.103182 5.819787 4.697257 8.062572 2.366643 6.703208 8.628572 4.179473 8.895709 8.280337 7.673781 9.661359 1.795524 1.785163 0.000000 4.993110 7.278394 6.788664 7.132457 3.968381 5.776044 5.405291 7.839388 3.434710 6.466559 5.899723 3.458017 7.912230 8.426257 7.036605 9.027840 6.188385 2.187241 4.655723 9.298408 2.167636 5.887477 5.296459 1.094909 8.858616 8.883134 7.408452 9.863540 7.265615 2.518819 4.800497 10.309107 2.507288 6.813240 5.280002 4.358110 6.093985 0.000000 C22H14OS 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 0 312.2997999999998 AuxInfo=1/0/N:23,22,20,24,19,16,21,17,14,18,15,13,11,12,8,7,4,9,5,3,10,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:38SO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;;s1s3;s5;s3;s1s5;s2s4s7;s6;s5;s8;s4;s11s13;s8;s7;s9;s12;s14s16;s12;s17s19;s11;s18s21;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3330971 0.2268049 0.1642640 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= 79946 LenC2= 13923 LenP2D= 44401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.32D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 267 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1318.35322722001 -1317.74442152352 0.608805696494 -1318.36185927825 -0.617437754730 -1318.66835757144 -0.306498293197 -1318.68723150420 -0.018873932755 -1318.72406685796 -0.036835353763 -1318.72649330137 -0.002426443411 -1318.72673356554 -0.000240264163 -1318.72682287821 -0.000089312677 -1318.72683586617 -0.000012987960 -1318.72684216455 -0.000006298375 -1318.72684541255 -0.000003248005 -1318.72684179505 0.000003617502 -1318.72684215245 -0.000000357396 -1318.72684197833 0.000000174123 -1318.72684235536 -0.000000377031 -1318.72684238769 -0.000000032338 -1318.72684239012 -0.000000002428 -1318.72684239042 -0.000000000300 -1318.72684239041 0.000000000014 -1318.72684239047 -0.000000000057 -1318.72684239 21 1.312931982578e+03 -7.205209394608e+03 2.513730241729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270853. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.06D+03 1.42D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.05D+02 2.39D+00. 114 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.47D+00 9.24D-02. 114 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 9.47D-04 2.01D-03. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.18D-07 2.83D-05. 23 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.31D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 6.09D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 578 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.487 15.585 324.385 1.862 0.270 163.299 558.779 51.964 787.572 9.639 -11.382 357.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5022.100S 2018-04-12T21:09:20.000+02:00 -88.10123 -18.74427 -9.99211 -9.94735 -9.94487 -9.93575 -9.93463 -9.93457 -9.93081 -9.92873 -9.92703 -9.92472 -9.92261 -9.92069 -9.92006 -9.91934 -9.91746 -9.91744 -9.91722 -9.91690 -9.91662 -9.91601 -9.91567 -9.89952 -7.70247 -5.72544 -5.72073 -5.71182 -0.94131 -0.81683 -0.80861 -0.77020 -0.76092 -0.74462 -0.71561 -0.70089 -0.69674 -0.68554 -0.66674 -0.64611 -0.62880 -0.59317 -0.57510 -0.56968 -0.56030 -0.54700 -0.54383 -0.48914 -0.47723 -0.47272 -0.46683 -0.45618 -0.44820 -0.43195 -0.41745 -0.41440 -0.40576 -0.39337 -0.39135 -0.38867 -0.38117 -0.37477 -0.36705 -0.36277 -0.35946 -0.35514 -0.35187 -0.34578 -0.33964 -0.33521 -0.32156 -0.31208 -0.30978 -0.30900 -0.30578 -0.29581 -0.29073 -0.26285 -0.25762 -0.23521 -0.22988 -0.21665 -0.21247 -0.20499 -0.18799 -0.09721 -0.08046 -0.06285 -0.05332 -0.04880 -0.02721 -0.02219 0.02095 0.02412 0.03412 0.04604 0.08555 0.09422 0.10327 0.10479 0.10808 0.11314 0.11889 0.12159 0.12642 0.12911 0.13117 0.14204 0.14244 0.15027 0.15400 0.15991 0.17078 0.17839 0.18670 0.19203 0.20064 0.20782 0.21428 0.21601 0.22255 0.22733 0.23163 0.23568 0.23897 0.24152 0.25197 0.25927 0.26220 0.26817 0.27373 0.27458 0.27939 0.29229 0.29378 0.30294 0.30565 0.31867 0.32194 0.33116 0.33251 0.33770 0.34231 0.34606 0.35194 0.35516 0.35794 0.36441 0.36583 0.36938 0.37385 0.37605 0.38159 0.38374 0.38959 0.39505 0.39640 0.40256 0.40648 0.40945 0.41047 0.41984 0.42181 0.43108 0.43266 0.44100 0.44392 0.44890 0.45148 0.45882 0.47464 0.47542 0.48173 0.49112 0.49809 0.51048 0.51648 0.52551 0.53483 0.54859 0.56420 0.57192 0.57921 0.58567 0.59487 0.60032 0.61576 0.62021 0.62729 0.62893 0.63283 0.64115 0.64780 0.66002 0.67115 0.69685 0.69809 0.70971 0.73148 0.73526 0.75433 0.76909 0.77721 0.79472 0.80317 0.82843 0.83717 0.85994 0.87815 0.89157 0.90993 0.92117 0.92516 0.94316 0.95066 0.95425 0.96259 0.97873 0.98343 0.98789 0.99232 0.99844 1.00450 1.02618 1.03301 1.07849 1.10347 1.13338 1.13606 1.14489 1.17216 1.17423 1.18510 1.20114 1.21125 1.22025 1.24064 1.24441 1.25762 1.27433 1.28708 1.29184 1.31478 1.42215 1.43398 1.45945 1.47918 1.73532 5.15570 5.25134 5.26509 7.66189 22.23844 22.34601 22.47807 22.48358 22.55798 22.56847 22.57264 22.58761 22.59665 22.60952 22.61539 22.63279 22.67510 22.67999 22.68739 22.70481 22.72769 22.73376 22.76216 22.77920 22.78928 22.81323 41.57337 191.94362 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 S O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.268872 -0.189015 0.211010 0.285977 0.203377 -0.582872 0.282456 0.444944 -0.371998 -0.104395 0.522861 0.429645 -0.447504 -0.395186 -0.433069 -0.444881 -0.382953 -0.229659 -0.444075 -0.246990 -0.435653 -0.247907 -0.826794 -0.259251 0.240632 0.261391 0.237023 0.244439 0.249636 0.250897 0.242404 0.234397 0.242663 0.234132 0.246379 0.249363 0.225043 0.234662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O C C C C C C C C C C C C C C C C C C C C C C 0.268872 -0.189015 0.211010 0.285977 0.203377 -0.582872 0.282456 0.444944 -0.371998 -0.104395 0.522861 0.429645 -0.206872 -0.133795 -0.196046 -0.200442 -0.133317 0.021238 -0.201671 -0.012593 -0.192990 -0.013775 -0.106010 -0.024589 0.00000 -6.25492668e-02 9.24638243e-01 -1.86780095e+00 3.03487441e+02 1.55847321e+01 3.24384972e+02 1.86175524e+00 2.70049611e-01 1.63298542e+02 -5.0505 0.0016 0.0019 0.0020 4.3447 8.4733 20.3428 51.0840 63.5782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0843 51.0786 63.5496 82.0376 101.1325 146.3469 156.9765 190.7323 203.6412 206.2465 230.9935 255.5760 270.9270 295.5020 309.8457 314.2254 346.5643 390.8052 413.5798 441.7720 465.1839 468.6293 469.8116 487.6942 507.6105 516.2901 521.4713 528.3982 539.6924 571.4651 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