Gaussian 09 GINC-KIMIK2075 CBGUSER 000285628 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22247.inp" -scrdir="/scratch/" chk=000285628.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285628 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 1 1 1 1 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 2 3 6 8 7 7 9 10 7 19 20 11 12 13 21 22 14 23 24 16 25 17 26 27 28 29 30 31 32 16 17 18 33 34 35 36 37 1.4459 1.4471 1.793 1.742 1.2192 1.3994 1.4917 1.4818 1.5041 1.1088 1.1093 1.3976 1.3975 1.5271 1.12 1.1109 1.5295 1.1124 1.1151 1.3953 1.0963 1.3953 1.0962 1.0943 1.0993 1.0963 1.0979 1.0965 1.0956 1.406 1.4059 1.4921 1.088 1.088 1.0987 1.0986 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 9 1 1 1 7 7 19 4 4 5 1 1 11 5 5 5 13 13 21 5 5 5 14 14 23 8 8 16 8 8 17 9 9 9 27 27 28 10 10 10 30 30 31 16 16 17 11 11 15 12 12 15 15 15 15 35 35 36 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 9 10 10 7 19 20 19 20 20 5 6 6 11 12 12 13 21 22 21 22 22 14 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 18 18 15 33 33 15 34 34 35 36 37 36 37 37 122.5726 109.0837 107.2291 108.6841 107.2456 99.5664 118.4714 124.3572 117.0639 111.6322 109.9565 110.0052 110.7597 109.2099 105.0714 120.1709 121.9904 117.8302 120.0686 120.0966 119.7895 111.3797 108.4497 109.1167 109.7135 110.942 107.1131 111.9574 109.8456 108.6802 110.4791 109.849 105.8303 120.3266 119.9599 119.7081 120.321 119.9921 119.6814 112.5194 111.0494 110.795 107.3397 107.7982 107.1003 111.535 112.1558 111.2142 106.4331 107.4532 107.784 119.5329 120.2318 120.2269 119.9983 119.9216 120.0741 120.0031 119.9125 120.0786 112.6045 112.6171 110.4935 107.0243 106.8754 106.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 19 19 20 20 1 1 12 12 1 1 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 8 8 25 25 8 8 26 26 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 4 6 4 6 13 21 22 13 21 22 14 23 24 14 23 24 4 5 4 5 4 5 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 15 34 15 34 11 33 11 33 12 34 12 34 35 36 37 35 36 37 73.127 -163.5289 -48.2771 -62.7926 60.5515 175.8033 -174.7779 -51.4338 63.818 -154.5076 23.0381 -21.1571 156.3886 91.9517 -90.5026 1.5772 -179.4634 177.6889 -3.3516 -101.2831 19.546 135.9017 82.3211 -156.8498 -40.4941 -83.4851 39.646 154.9972 92.6767 -144.1922 -28.841 -10.9436 170.1171 -133.8308 47.2299 110.9205 -68.0189 179.4802 0.3301 1.9269 -177.2231 -179.4856 -0.3376 -1.9331 177.215 -60.4734 59.876 178.769 179.441 -60.2097 58.6834 61.2887 -178.362 -59.4689 -59.8766 59.402 -179.8136 177.3512 -63.3702 57.4142 60.9661 -179.7553 -58.9709 -0.8435 -179.9578 178.3087 -0.8056 0.856 179.9806 -178.2947 0.8299 -0.2378 178.875 -179.1842 -0.0713 0.2316 -178.8915 179.178 0.0549 -150.9784 -29.846 89.5951 30.0826 151.215 -89.3439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9817 LenP2D= 30756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.22D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00196 0.00269 0.00351 0.00410 0.00422 0.00490 0.00885 0.01440 0.01694 0.01806 0.02063 0.02078 0.02117 0.02126 0.02128 0.02165 0.02226 0.03402 0.04172 0.04403 0.04549 0.05129 0.05441 0.05519 0.05559 0.05666 0.05697 0.05719 0.06007 0.07046 0.07883 0.08089 0.08356 0.09367 0.09518 0.09892 0.12421 0.12565 0.12843 0.13378 0.14410 0.14988 0.15770 0.15855 0.15941 0.15959 0.15986 0.16014 0.16026 0.16049 0.16187 0.16346 0.16467 0.16990 0.17331 0.19847 0.21777 0.22049 0.22398 0.22960 0.23392 0.23720 0.23882 0.24979 0.25102 0.25500 0.26490 0.28597 0.29907 0.30689 0.31002 0.31921 0.32370 0.32526 0.32757 0.33101 0.33148 0.33392 0.33744 0.33763 0.33793 0.34011 0.34093 0.34110 0.34117 0.34220 0.34395 0.34862 0.34934 0.35055 0.35880 0.36223 0.36747 0.41488 0.42012 0.43949 0.45116 0.45993 0.46811 0.47484 0.48001 0.62377 0.84527 0.96656 RFO step: Lambda=-6.23246307D-08. 1 2 0.00120574 0.00000097 0.00000085 0.00000015 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 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 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 3.09197 3.10383 3.75714 3.57254 2.41448 2.60861 2.80829 2.80559 2.87443 2.08050 2.07689 2.64966 2.65524 2.91740 2.08482 2.08530 2.92045 2.08503 2.09484 2.67225 2.06967 2.66658 2.06948 2.08901 2.08438 2.08882 2.08797 2.08373 2.08769 2.68194 2.68780 2.86814 2.07068 2.07165 2.08839 2.08404 2.09107 2.10986 1.90885 1.88330 1.84386 1.87950 1.81720 2.03900 2.19535 2.04883 1.98844 1.76971 1.81173 2.03337 1.88952 1.95803 2.14031 2.06165 2.08018 2.05926 2.06511 2.15799 1.95694 1.88169 1.88390 1.91396 1.93286 1.89261 1.97801 1.91413 1.88433 1.89117 1.92279 1.87055 2.05265 2.09985 2.13043 2.05183 2.10796 2.12322 1.94591 1.92271 1.92092 1.89938 1.88529 1.88828 1.95353 1.92387 1.90798 1.89959 1.88388 1.89366 2.07304 2.11098 2.09900 2.11491 2.08200 2.08626 2.11574 2.08146 2.08597 1.94278 1.94952 1.93557 1.88563 1.86814 1.87884 0.26540 2.46415 -1.78570 -2.03091 0.16784 2.20117 2.27455 -1.80988 0.22345 -2.54842 0.55099 -0.24441 2.85500 1.70765 -1.47612 -0.03879 3.05251 3.10839 -0.08351 -1.46195 0.64651 2.68768 1.67454 -2.50018 -0.45901 -1.92447 0.19132 2.22392 1.22273 -2.94466 -0.91206 -1.94416 1.24546 2.28701 -0.80655 0.06153 -3.03203 3.11723 -0.00058 0.02025 -3.09757 -3.11973 0.00183 -0.02289 3.09867 -1.02721 1.08348 -3.11897 -3.11692 -1.00622 1.07451 1.07823 -3.09426 -1.01353 -1.11347 1.00339 3.08343 3.04105 -1.12527 0.95477 0.99979 3.11665 -1.08650 -0.00428 -3.14066 3.11310 -0.02329 0.00963 -3.13723 -3.11174 0.02458 -0.00773 3.12864 -3.12980 0.00657 0.00497 -3.13135 3.12717 -0.00915 -2.27543 -0.16597 1.92988 0.88598 2.99544 -1.19189 -0.00001 0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 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-0.00001 -0.00001 0.00002 0.00012 -0.00008 0.00018 -0.00034 0.00016 -0.00006 0.00065 0.00070 0.00069 0.00071 0.00076 0.00075 0.00082 0.00087 0.00085 0.00036 0.00022 0.00033 0.00020 0.00026 0.00012 0.00003 0.00000 0.00008 0.00006 -0.00077 -0.00077 -0.00076 -0.00082 -0.00082 -0.00081 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00032 -0.00029 -0.00040 -0.00038 -0.00026 -0.00023 -0.00006 -0.00002 0.00009 0.00012 0.00008 -0.00006 -0.00007 -0.00020 0.00013 0.00011 0.00013 0.00014 0.00013 0.00014 0.00013 0.00011 0.00013 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 0.00002 0.00007 -0.00002 0.00003 -0.00005 -0.00015 0.00008 -0.00002 -0.00014 -0.00019 -0.00046 -0.00051 0.00015 0.00025 0.00047 0.00057 0.00294 0.00254 0.00254 0.00262 0.00222 0.00221 3.09189 3.10404 3.75696 3.57251 2.41446 2.60863 2.80826 2.80560 2.87446 2.08050 2.07689 2.64968 2.65521 2.91740 2.08481 2.08530 2.92046 2.08504 2.09482 2.67219 2.06967 2.66664 2.06948 2.08901 2.08438 2.08883 2.08797 2.08374 2.08769 2.68200 2.68774 2.86809 2.07069 2.07163 2.08839 2.08410 2.09103 2.10983 1.90887 1.88341 1.84382 1.87941 1.81725 2.03906 2.19530 2.04881 1.98855 1.76972 1.81178 2.03336 1.88942 1.95800 2.14035 2.06163 2.08016 2.05921 2.06515 2.15799 1.95693 1.88168 1.88391 1.91397 1.93285 1.89262 1.97806 1.91417 1.88429 1.89113 1.92276 1.87059 2.05264 2.09983 2.13045 2.05184 2.10798 2.12319 1.94592 1.92274 1.92093 1.89935 1.88528 1.88827 1.95358 1.92389 1.90795 1.89955 1.88389 1.89366 2.07303 2.11075 2.09924 2.11493 2.08199 2.08625 2.11573 2.08145 2.08600 1.94290 1.94944 1.93576 1.88529 1.86831 1.87878 0.26606 2.46486 -1.78501 -2.03020 0.16860 2.20191 2.27537 -1.80902 0.22430 -2.54806 0.55121 -0.24407 2.85520 1.70792 -1.47600 -0.03876 3.05251 3.10847 -0.08345 -1.46272 0.64574 2.68692 1.67372 -2.50100 -0.45982 -1.92451 0.19129 2.22393 1.22275 -2.94464 -0.91200 -1.94448 1.24517 2.28661 -0.80693 0.06128 -3.03226 3.11718 -0.00060 0.02034 -3.09744 -3.11965 0.00177 -0.02296 3.09847 -1.02709 1.08360 -3.11884 -3.11677 -1.00609 1.07466 1.07835 -3.09415 -1.01340 -1.11349 1.00337 3.08339 3.04099 -1.12533 0.95469 0.99973 3.11659 -1.08658 -0.00426 -3.14059 3.11308 -0.02326 0.00957 -3.13738 -3.11166 0.02457 -0.00787 3.12845 -3.13026 0.00606 0.00512 -3.13110 3.12764 -0.00858 -2.27249 -0.16343 1.93242 0.88860 2.99766 -1.18968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.007206 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027918e-07 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 1 1 1 1 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 18 2 3 6 8 7 7 9 10 7 19 20 11 12 13 21 22 14 23 24 16 25 17 26 27 28 29 30 31 32 16 17 18 33 34 35 36 37 1.6362 1.6425 1.9882 1.8905 1.2777 1.3804 1.4861 1.4847 1.5211 1.101 1.099 1.4021 1.4051 1.5438 1.1032 1.1035 1.5454 1.1033 1.1085 1.4141 1.0952 1.4111 1.0951 1.1055 1.103 1.1054 1.1049 1.1027 1.1048 1.4192 1.4223 1.5178 1.0958 1.0963 1.1051 1.1028 1.1065 -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 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 2 2 2 3 3 6 7 7 9 1 1 1 7 7 19 4 4 5 1 1 11 5 5 5 13 13 21 5 5 5 14 14 23 8 8 16 8 8 17 9 9 9 27 27 28 10 10 10 30 30 31 16 16 17 11 11 15 12 12 15 15 15 15 35 35 36 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 9 10 10 7 19 20 19 20 20 5 6 6 11 12 12 13 21 22 21 22 22 14 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 18 18 15 33 33 15 34 34 35 36 37 36 37 37 120.8862 109.3688 107.9049 105.6457 107.6876 104.118 116.826 125.7842 117.3891 113.929 101.3972 103.8045 116.5037 108.2617 112.187 122.6305 118.1238 119.1853 117.9868 118.3219 123.6436 112.1242 107.8129 107.9396 109.6619 110.745 108.4385 113.3317 109.6716 107.9641 108.356 110.1677 107.1745 117.608 120.3125 122.0649 117.5611 120.7771 121.6514 111.4922 110.1632 110.0607 108.8267 108.0192 108.1903 111.9291 110.2298 109.3192 108.8386 107.9382 108.4987 118.7764 120.95 120.2641 121.1753 119.2899 119.5341 121.2231 119.2587 119.5176 111.313 111.699 110.9003 108.0386 107.0366 107.6496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 9 9 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 19 19 20 20 1 1 12 12 1 1 11 11 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 8 8 25 25 8 8 26 26 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 4 6 4 6 13 21 22 13 21 22 14 23 24 14 23 24 4 5 4 5 4 5 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 15 34 15 34 11 33 11 33 12 34 12 34 35 36 37 35 36 15.2063 141.1855 -102.3133 -116.3628 9.6164 126.1176 130.3222 -103.6986 12.8026 -146.0136 31.5694 -14.0034 163.5796 97.8414 -84.5756 -2.2223 174.8957 178.0975 -4.7846 -83.7636 37.0423 153.9926 95.9443 -143.2498 -26.2995 -110.2642 10.962 127.4215 70.0571 -168.7167 -52.2572 -111.3922 71.3598 131.0361 -46.2119 3.5256 -173.7224 178.6044 -0.0333 1.1603 -177.4775 -178.7474 0.1046 -1.3113 177.5407 -58.855 62.079 -178.7037 -178.5862 -57.6522 61.5651 61.7777 -177.2882 -58.0709 -63.7973 57.4902 176.6674 174.2394 -64.4731 54.7041 57.2836 178.5712 -62.2517 -0.245 -179.9466 178.3672 -1.3344 0.5515 -179.7502 -178.2898 1.4085 -0.4432 179.2577 -179.3242 0.3767 0.2845 -179.4131 179.1734 -0.5242 -130.3725 -9.5093 110.574 50.763 171.6263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445892 0.000000 1.447085 2.537232 0.000000 2.892201 3.100340 3.079819 0.000000 4.039381 4.609449 4.403713 2.271494 0.000000 1.792976 2.645858 2.640298 2.385809 2.487156 0.000000 2.732326 3.265975 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2.193692 4.742141 4.643668 3.323769 5.774527 6.779165 5.555282 6.921975 4.345696 0.000000 6.168906 6.286335 6.483511 4.046263 2.789458 4.758659 3.668493 7.736206 2.203619 3.253269 8.563257 8.274857 1.105456 4.338180 10.282481 9.815417 9.563866 11.714537 4.678131 5.464887 3.107488 2.567720 3.994594 2.666492 8.388889 7.870489 0.000000 5.928603 6.014510 6.643779 2.840528 2.793051 4.272026 3.022397 7.207656 2.184929 3.917543 8.145498 7.498284 1.103004 5.069354 9.515278 9.254459 8.692917 10.866631 4.487121 4.666850 2.503666 3.103265 4.515656 3.789733 8.179896 7.015019 1.796000 0.000000 6.930425 6.693420 7.562679 4.097853 3.463361 5.582730 4.187807 8.412063 2.185380 4.341640 9.431489 8.680505 1.105359 5.098684 10.866363 10.613194 9.955881 12.260748 5.815503 6.141021 2.528515 2.522597 5.234141 4.036126 9.434504 8.076212 1.788804 1.788756 0.000000 4.723608 4.120394 4.804032 4.941649 2.856145 4.806823 4.062861 6.576852 2.971028 2.210111 7.497420 7.167400 4.174504 1.104905 9.345032 8.850707 8.573555 10.851168 4.971493 5.821272 3.564292 2.202304 3.098155 2.541117 7.303935 6.704676 4.178799 5.010419 4.659863 0.000000 3.141709 2.466725 3.328147 4.470462 2.781488 3.797282 3.486631 4.939363 3.562877 2.186950 5.866467 5.558973 4.948294 1.102665 7.674915 7.191348 6.943388 9.172099 4.094941 4.759137 3.911586 3.279240 2.530859 3.104343 5.742336 5.185337 5.077746 5.490752 5.653465 1.795409 0.000000 4.216899 4.054878 3.707077 5.616861 3.468097 4.656743 4.473098 6.059080 4.189219 2.176819 6.700404 6.938123 5.244223 1.104759 8.815700 8.094251 8.287417 10.319340 4.530804 5.734614 4.898850 3.694774 2.454026 2.533356 6.291217 6.735838 4.997284 5.937953 5.947945 1.786955 1.791474 0.000000 5.004944 6.150934 5.059186 7.784230 8.243758 5.885743 7.310699 3.404649 9.635795 8.194759 2.171741 3.932969 10.432558 8.621577 2.179001 1.095756 3.439632 2.761987 5.916604 5.452574 9.684564 10.212852 7.268199 9.020626 2.531843 5.027515 10.558675 10.069770 11.463989 9.645975 8.002544 8.747336 0.000000 5.009581 5.150475 6.227908 6.326306 7.634546 5.721091 6.482407 3.404928 8.604392 8.226987 3.932444 2.169130 9.572975 8.481501 2.182028 3.439509 1.096267 2.750643 6.480907 5.023604 8.153423 9.260979 7.757353 9.247530 5.026952 2.521785 10.140729 9.137467 10.363717 9.192132 7.605351 9.064975 4.346448 0.000000 6.695290 7.319901 7.527714 8.220037 9.523812 7.236658 8.302160 4.830465 10.640344 9.992121 4.551835 4.171766 11.418790 10.441059 2.178110 3.344207 2.814064 1.105128 7.708498 6.408157 10.324495 11.376856 9.313692 10.920140 5.492724 4.929677 11.853666 10.858682 12.300898 11.284570 9.666974 10.887816 3.620394 2.700290 0.000000 6.698520 7.544487 7.150925 8.890677 9.833702 7.455022 8.723632 4.838375 11.099339 10.048074 4.079061 4.646490 11.897697 10.460856 2.181174 2.668789 3.468684 1.102824 7.716390 6.773164 10.942483 11.763406 9.230684 10.939772 4.789882 5.620825 12.187929 11.413664 12.860446 11.405053 9.728332 10.733514 2.418268 3.816200 1.786709 0.000000 6.668385 7.137535 7.344951 8.842924 9.842469 7.667905 8.760173 4.817288 11.008541 10.131071 4.458605 4.238911 11.967956 10.337811 2.174005 3.227484 2.924326 1.106549 8.134711 7.032082 10.718521 11.607201 9.437246 11.120433 5.353853 5.026600 12.376357 11.551730 12.858407 11.197766 9.472634 10.678116 3.433744 2.910660 1.778292 1.783443 0.000000 0.8746852 0.1746492 0.1595379 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= 219 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 9762 LenP2D= 30444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.49D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1183.25643856048 -1183.07144355127 0.184995009205 -1183.68261894550 -0.611175394226 -1183.48951220327 0.193106742233 -1183.86856352967 -0.379051326399 -1183.93227869634 -0.063715166677 -1183.93741866069 -0.005139964352 -1183.93827966705 -0.000861006352 -1183.93832097246 -0.000041305414 -1183.93832591209 -0.000004939633 -1183.93830484022 0.000021071874 -1183.93830417096 0.000000669261 -1183.93830529183 -0.000001120870 -1183.93830536215 -0.000000070325 -1183.93830538370 -0.000000021549 -1183.93830538548 -0.000000001776 -1183.93830538549 -0.000000000010 -1183.93830538556 -0.000000000069 -1183.93830539 18 1.180971951284e+03 -5.794564964143e+03 1.921496738794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08394669e-01 -3.50407299e+00 9.07287861e-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 16 8 8 8 7 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 0.009999701 -0.108303009 0.037860636 -0.008336647 0.142701847 0.128583788 -0.024052565 0.031759227 -0.186891764 -0.013416450 0.068655276 -0.015210510 -0.000777730 -0.007488957 0.000200861 -0.025758920 -0.056361015 0.020968156 -0.011613704 -0.050240099 0.009947313 0.053103318 -0.027867222 0.006820984 0.004223395 0.006812212 -0.009030134 -0.000099044 0.002777398 0.006698119 -0.009177294 -0.001681316 -0.015934137 -0.008237322 0.008440357 0.014215378 -0.001891391 0.005280555 0.004178607 -0.000856527 -0.004524869 -0.004649569 0.004344965 -0.005097966 0.001536892 0.001196755 0.000682226 0.000167568 0.001110458 0.000438445 -0.000442157 0.012307682 -0.005641591 0.001377374 0.003728831 0.006858942 -0.001609646 0.004364100 0.006159205 -0.002040428 0.003321849 -0.008927366 0.005794820 0.002457205 -0.000016979 0.001666139 -0.002675588 0.000339423 -0.002307201 0.004256130 0.003831589 -0.002518179 -0.001455660 0.001294800 0.000370381 -0.001500313 0.000898529 -0.000925795 -0.000167707 -0.007212206 0.003250497 0.002532845 0.002673417 0.000026426 -0.006096795 0.000649700 -0.001674275 -0.004499748 0.000762701 -0.001687440 0.004676505 0.002272002 -0.001354164 0.001458826 -0.006502111 0.001855466 0.002232708 -0.002882295 -0.003551433 0.002514263 -0.000249051 0.004348823 -0.000115782 0.000105527 0.003888020 -0.000434223 -0.002221116 -0.003189671 0.003333877 0.001823790 -0.000739745 0.186891764 0.030675184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.03290052352 -1184.03290581295 -0.000005289428 -1184.03290571403 0.000000098919 -1184.03290581855 -0.000000104522 -1184.03290581937 -0.000000000821 -1184.03290581964 -0.000000000261 -1184.03290581967 -0.000000000030 -1184.03290581967 -0.000000000003 -1184.03290581968 -0.000000000008 -1184.03290582 9 1.179089410659e+03 -5.737967106159e+03 1.894767124490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287160 -18.760623 -18.759402 -18.734066 -14.037216 -10.006895 -9.961074 -9.954969 -9.944462 -9.938937 -9.938929 -9.938495 -9.931380 -9.930949 -9.930532 -9.910482 -9.887533 -9.880107 -7.879367 -5.899284 -5.897414 -5.896263 -0.962450 -0.946457 -0.871451 -0.856195 -0.811382 -0.739193 -0.718294 -0.704942 -0.695774 -0.673426 -0.654319 -0.608670 -0.578428 -0.577353 -0.574789 -0.542055 -0.490653 -0.485683 -0.468116 -0.446069 -0.444647 -0.432444 -0.429124 -0.411900 -0.404681 -0.403382 -0.393010 -0.389724 -0.386189 -0.380836 -0.376574 -0.359565 -0.351998 -0.343235 -0.342357 -0.338462 -0.331444 -0.326028 -0.321669 -0.318230 -0.306543 -0.301105 -0.254677 -0.250566 -0.248002 -0.236978 -0.234335 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1.022792 1.037374 1.051839 1.072318 1.077645 1.087467 1.100804 1.111800 1.121364 1.128071 1.153399 1.165492 1.195740 1.215196 1.229554 1.235951 1.256544 1.292102 1.343066 1.371965 1.426621 1.431797 1.475678 1.540063 1.693027 5.087619 5.159636 5.211867 7.403093 22.272261 22.398250 22.505823 22.508319 22.541238 22.549130 22.589505 22.605370 22.627858 22.634108 22.649088 22.679929 22.755388 31.499606 41.419971 41.448455 41.560568 191.647718 121.097989 29.119219 29.119431 29.117803 22.046437 15.958252 15.953346 15.953394 15.956791 15.954574 15.959008 15.954688 15.955036 15.954997 15.958726 15.955925 15.957237 15.956784 18.405662 17.467938 17.473188 17.475907 2.560364 2.425149 2.843500 2.091836 1.531306 1.764076 1.571287 1.623076 1.504287 1.694947 1.584408 2.129620 1.464225 1.419084 1.592033 1.598816 1.436205 1.456060 1.346240 1.404749 1.344545 1.375046 1.555385 1.312700 1.400002 1.190601 0.942468 1.983630 1.655045 1.151194 1.381457 1.221478 1.820581 1.140774 1.295910 1.553685 1.202399 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2.874118 2.910617 2.932541 3.017467 2.903150 2.990894 3.030557 2.994581 2.910530 3.019805 3.034982 2.569086 2.724401 2.703886 2.746215 2.681677 2.691960 2.697049 2.715319 2.675745 2.597342 2.876517 2.806592 2.838464 2.786801 2.557203 2.936509 3.022265 3.956286 3.125354 3.363667 3.882435 4.637773 5.143394 13.857489 13.876622 13.820655 29.762834 57.407898 57.407214 57.411203 57.408451 57.408551 57.407829 57.400836 57.389844 57.378993 57.383703 57.383070 57.395868 57.383220 80.072972 105.857207 105.853458 105.844552 495.405709 1.179089410659D+03 PT15200.900S 2018-03-28T19:54:34.000+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 S O O O N 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 1.116290 -0.564738 -0.570801 -0.213173 -0.143569 -0.753506 0.308000 -0.152252 -0.346654 -0.364524 -0.245194 -0.237454 -0.665845 -0.656615 0.478275 -0.382136 -0.383630 -0.816885 0.275562 0.281810 0.265262 0.206380 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191.64772 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.28716 -18.76062 -18.75940 -18.73407 -14.03722 -10.00689 -9.96107 -9.95497 -9.94446 -9.93894 -9.93893 -9.93850 -9.93138 -9.93095 -9.93053 -9.91048 -9.88753 -9.88011 -7.87937 -5.89928 -5.89741 -5.89626 -0.96245 -0.94646 -0.87145 -0.85619 -0.81138 -0.73919 -0.71829 -0.70494 -0.69577 -0.67343 -0.65432 -0.60867 -0.57843 -0.57735 -0.57479 -0.54205 -0.49065 -0.48568 -0.46812 -0.44607 -0.44465 -0.43244 -0.42912 -0.41190 -0.40468 -0.40338 -0.39301 -0.38972 -0.38619 -0.38084 -0.37657 -0.35957 -0.35200 -0.34324 -0.34236 -0.33846 -0.33144 -0.32603 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 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1.13401 0.61737 1.79772 1.79612 1.79728 0.20979 0.20803 0.20962 0.70151 0.70073 0.69731 0.55366 0.26792 0.47722 1.13286 0.85893 0.97767 1.02446 1.21906 0.87871 1.16191 0.48683 0.32398 0.46685 1.13285 0.85894 0.97589 1.01863 1.23499 0.90379 1.12342 0.51382 0.34625 0.44923 1.13253 0.85918 0.97262 0.86649 1.28038 1.04697 1.04239 0.44910 0.31709 0.31360 1.15924 0.83105 0.82583 0.69168 0.98048 1.04964 1.03505 0.10578 0.22524 0.19860 1.17443 0.81389 0.72640 0.82455 0.87587 0.94268 0.80270 0.18519 0.23003 0.19239 1.17451 0.81423 0.78767 0.21434 0.84978 0.82784 0.81819 0.03001 0.08947 0.08567 1.17445 0.81391 0.74779 0.58711 0.78656 0.94138 0.84378 -0.01895 -0.01970 0.21296 1.17432 0.81427 0.73589 0.62139 0.81370 0.89282 0.92771 0.07658 0.14911 0.11677 1.17433 0.81427 0.73358 0.65064 0.96615 0.85119 0.81453 0.18875 0.12319 0.05863 1.17439 0.81404 0.75584 0.53917 0.90174 0.93290 0.77731 0.00004 0.14919 0.20669 1.17439 0.81405 0.75548 0.53848 0.92027 0.92351 0.76878 0.06145 0.10810 0.17536 1.17425 0.81438 0.72632 0.67913 0.90266 0.90967 0.89493 0.18932 0.20123 0.17803 1.17423 0.81437 0.72576 0.68632 0.94118 0.91738 0.85420 0.22411 0.19559 0.11943 1.17446 0.81405 0.76300 0.38760 0.89666 0.90355 0.75823 -0.10460 -0.19793 0.15502 1.17441 0.81405 0.75398 0.55163 0.90485 0.91944 0.78236 0.13256 0.13941 0.21767 1.17440 0.81406 0.75319 0.55516 0.89814 0.92475 0.78610 0.04494 0.14936 0.23474 1.17419 0.81433 0.72334 0.73445 0.87166 0.93904 0.92439 0.14496 0.25260 0.21956 0.50297 0.19204 0.50262 0.18600 0.50883 0.23099 0.51670 0.27778 0.51435 0.23094 0.51472 0.26763 0.50616 0.20275 0.50695 0.20433 0.51061 0.28179 0.50868 0.23818 0.50898 0.27180 0.51211 0.28945 0.50369 0.22047 0.50826 0.26930 0.51455 0.24058 0.51379 0.24152 0.50736 0.25764 0.51060 0.26063 0.50584 0.25219 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 S O O O N 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 0.880192 -0.531266 -0.557821 -0.280354 -0.102588 -0.768131 0.308312 -0.069304 -0.322568 -0.375269 -0.251318 -0.239865 -0.669913 -0.652576 0.449965 -0.390370 -0.334844 -0.798513 0.304984 0.311378 0.260184 0.205518 0.254714 0.217650 0.291090 0.288714 0.207604 0.253138 0.219220 0.198442 0.275847 0.222439 0.244868 0.244689 0.235005 0.228771 0.241977 0.00000 9.04215276e-01 -7.71238193e-01 7.87082355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2983 -1.9603 2.0006 3.6231 -78.5150 -115.1343 -129.5653 2.8059 9.2135 -4.7244 29.2232 -7.3961 -21.8271 2.8059 9.2135 -4.7244 68.2361 179.3240 -8.1873 22.2435 41.7271 7.1370 12.7120 61.3132 10.7864 7.4691 -6554.1355 -863.1224 -1108.2063 27.7264 41.9499 83.2756 -159.3684 -59.9932 -163.0832 -1302.1427 -1460.1582 -356.5262 -20.1425 -27.2187 66.5943 0 -1184.0329058 2.58E-9 2.225E-5 21.7267547,-5.4988131,-16.2279416,2.086108,6.8500043,-3.5124916 C01 [X(C13H19N1O3S1)] 0.9042153 -0.7712382 0.7870824 @ 0.000015986 0.000074533 0.000058651 -0.000004300 -0.000014511 0.000001904 -0.000007974 -0.000067115 -0.000037425 0.000004409 -0.000001405 -0.000007692 -0.000014165 0.000001141 0.000007801 0.000014076 0.000004705 -0.000033078 0.000000144 0.000012799 0.000014889 -0.000021527 0.000024477 0.000000689 -0.000000216 0.000001469 -0.000002926 0.000005551 -0.000002737 0.000006681 0.000045827 -0.000016946 0.000026755 -0.000047740 -0.000028096 0.000005044 0.000001667 0.000002288 -0.000005586 -0.000007547 -0.000008061 -0.000004871 0.000010840 0.000111939 -0.000010893 -0.000034094 -0.000028797 -0.000010116 0.000035916 -0.000021775 0.000011335 -0.000036802 0.000060262 -0.000047845 -0.000001553 0.000000370 0.000006658 -0.000003890 0.000004268 0.000003747 0.000000577 0.000000225 -0.000001241 0.000001343 -0.000000879 0.000000383 0.000005523 -0.000006714 -0.000000521 0.000003941 0.000005208 0.000002272 -0.000000267 0.000000219 0.000000366 0.000001865 0.000003090 -0.000009564 0.000000482 0.000002165 0.000004451 -0.000000094 0.000002721 0.000002232 -0.000000852 0.000002775 -0.000000569 0.000001263 -0.000003765 -0.000002680 0.000000291 -0.000002852 0.000002513 -0.000001574 -0.000008309 0.000001443 0.000007160 -0.000006083 -0.000010740 0.000001055 -0.000002415 -0.000024404 0.000009146 -0.000035253 0.000016729 0.000019939 -0.000024987 0.000027460 -0.000004404 -0.000033952 0.000008147 250.20899999999983 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285628 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24218.inp" -scrdir="/scratch/" chk=000285628-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285628 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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| 0.000252 0.000065 0.085131 0.028135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.091795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.0776924508 226 520 226 72 72 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 37 37 37 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 0 250.20899999999983 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636200 0.000000 1.642478 2.852013 0.000000 3.827511 3.833042 5.066608 0.000000 3.515515 3.501685 4.134555 2.332408 0.000000 1.988196 2.964428 2.900349 2.403831 2.503407 0.000000 2.952945 3.175277 3.959608 1.277690 1.380416 1.521084 0.000000 1.890505 2.855366 2.856322 4.740743 5.156024 3.059505 4.242104 0.000000 4.876857 4.536555 5.570787 2.751797 1.486082 3.850991 2.442441 6.458181 0.000000 3.485172 3.650414 3.494827 3.718569 1.484653 2.994692 2.550783 5.321191 2.538223 0.000000 2.833344 4.057810 3.083702 5.866835 6.133272 3.886388 5.273854 1.402141 7.526970 6.089804 0.000000 2.840557 3.168114 4.126965 4.770068 5.670314 3.748464 4.620670 1.405093 6.781941 6.117540 2.474530 0.000000 5.964915 5.895437 6.550920 3.323872 2.513943 4.548509 3.227791 7.450700 1.543819 3.426184 8.412508 7.813201 0.000000 3.783056 3.426028 3.715041 4.638934 2.531799 4.015801 3.577874 5.661792 3.194989 1.545436 6.491704 6.387728 4.399290 0.000000 4.688883 5.412221 5.411328 6.898107 7.811088 5.544422 6.719553 2.798692 9.037604 8.093191 2.468125 2.468795 9.931786 8.449193 0.000000 4.148558 5.195575 4.484155 6.848631 7.406144 5.076385 6.431603 2.409015 8.755413 7.466579 1.414092 2.837246 9.610670 7.867028 1.419224 0.000000 4.150737 4.541014 5.245916 5.943607 7.028483 4.968991 5.910370 2.408371 8.127882 7.485697 2.836189 1.411092 9.093007 7.779796 1.422320 2.445539 0.000000 6.206444 6.874558 6.877912 8.232502 9.287333 6.994839 8.152134 4.316393 10.483981 9.604109 3.860446 3.854467 11.341385 9.962449 1.517753 2.556044 2.550002 0.000000 2.455629 3.700976 2.704813 3.245724 2.826992 1.100952 2.240631 3.546204 4.233385 2.896684 4.024049 4.496074 4.722728 4.095693 5.971332 5.267438 5.628395 7.402185 0.000000 2.490702 3.467821 3.589575 2.470054 3.389227 1.099043 2.137591 2.834928 4.573944 4.070341 3.645282 3.281092 5.149901 5.069279 4.918785 4.615621 4.333035 6.289387 1.825884 0.000000 5.004312 4.432871 5.973141 2.410909 2.104436 4.058141 2.557478 6.407265 1.103237 3.367880 7.599160 6.499612 2.178682 3.823720 8.842846 8.734603 7.804935 10.240997 4.680880 4.594455 0.000000 5.293174 4.777627 5.810145 3.760968 2.106263 4.589929 3.307792 7.005099 1.103491 2.579418 8.062262 7.381934 2.192697 2.763141 9.673521 9.343368 8.766724 11.146928 4.898488 5.425505 1.790231 0.000000 2.866504 3.488751 2.578740 3.945538 2.127071 2.505687 2.672432 4.632869 3.458245 1.103350 5.221844 5.611240 4.229281 2.163269 7.369196 6.615125 6.919887 8.871494 2.138741 3.593551 4.196084 3.654042 0.000000 4.506572 4.758922 4.326818 4.347543 2.109089 3.786707 3.276836 6.304060 2.729597 1.108541 6.974955 7.145345 3.173156 2.190557 9.045518 8.354427 8.492151 10.546875 3.477416 4.825008 3.758845 2.650322 1.780048 0.000000 2.932823 4.343651 2.584420 6.182286 6.091547 3.950641 5.403027 2.171555 7.549585 5.811529 1.095222 3.455920 8.378881 6.239369 3.470300 2.200809 3.930786 4.754726 3.801550 3.930027 7.777360 8.019234 4.835106 6.602523 0.000000 2.952347 2.761973 4.465485 4.217265 5.252329 3.715365 4.231003 2.179066 6.193818 5.869701 3.458685 1.095121 7.295301 6.055675 3.468455 3.931896 2.193692 4.742142 4.643668 3.323768 5.774527 6.779165 5.555282 6.921974 4.345696 0.000000 6.168907 6.286335 6.483511 4.046263 2.789458 4.758659 3.668493 7.736205 2.203619 3.253268 8.563257 8.274857 1.105456 4.338180 10.282480 9.815416 9.563866 11.714536 4.678131 5.464887 3.107488 2.567720 3.994594 2.666492 8.388890 7.870488 0.000000 5.928603 6.014510 6.643779 2.840528 2.793051 4.272026 3.022397 7.207655 2.184929 3.917542 8.145497 7.498285 1.103004 5.069353 9.515278 9.254459 8.692916 10.866631 4.487121 4.666850 2.503666 3.103265 4.515655 3.789732 8.179896 7.015019 1.795999 0.000000 6.930425 6.693420 7.562678 4.097853 3.463360 5.582730 4.187807 8.412063 2.185380 4.341639 9.431489 8.680505 1.105359 5.098683 10.866363 10.613194 9.955880 12.260748 5.815502 6.141021 2.528514 2.522597 5.234140 4.036125 9.434504 8.076212 1.788804 1.788756 0.000000 4.723609 4.120395 4.804032 4.941649 2.856144 4.806823 4.062860 6.576851 2.971028 2.210111 7.497420 7.167400 4.174503 1.104904 9.345031 8.850707 8.573555 10.851168 4.971492 5.821272 3.564291 2.202303 3.098155 2.541117 7.303935 6.704676 4.178798 5.010419 4.659862 0.000000 3.141710 2.466726 3.328146 4.470462 2.781488 3.797282 3.486630 4.939363 3.562877 2.186950 5.866468 5.558974 4.948293 1.102665 7.674915 7.191348 6.943388 9.172099 4.094941 4.759137 3.911585 3.279240 2.530860 3.104343 5.742337 5.185337 5.077746 5.490752 5.653464 1.795409 0.000000 4.216899 4.054878 3.707076 5.616861 3.468097 4.656743 4.473098 6.059080 4.189219 2.176819 6.700404 6.938123 5.244223 1.104760 8.815700 8.094251 8.287416 10.319340 4.530804 5.734614 4.898849 3.694774 2.454026 2.533357 6.291217 6.735838 4.997284 5.937953 5.947944 1.786955 1.791474 0.000000 5.004944 6.150934 5.059186 7.784230 8.243758 5.885743 7.310699 3.404649 9.635795 8.194759 2.171740 3.932968 10.432557 8.621577 2.179001 1.095755 3.439631 2.761987 5.916604 5.452573 9.684564 10.212851 7.268199 9.020626 2.531843 5.027515 10.558675 10.069770 11.463988 9.645975 8.002544 8.747335 0.000000 5.009580 5.150474 6.227908 6.326306 7.634546 5.721092 6.482407 3.404928 8.604392 8.226986 3.932444 2.169129 9.572975 8.481500 2.182028 3.439509 1.096268 2.750643 6.480906 5.023604 8.153423 9.260979 7.757353 9.247530 5.026952 2.521785 10.140729 9.137467 10.363717 9.192132 7.605351 9.064975 4.346448 0.000000 6.695290 7.319901 7.527714 8.220036 9.523812 7.236658 8.302160 4.830466 10.640344 9.992121 4.551835 4.171765 11.418790 10.441059 2.178110 3.344208 2.814064 1.105128 7.708497 6.408156 10.324496 11.376855 9.313692 10.920140 5.492724 4.929677 11.853665 10.858682 12.300898 11.284570 9.666975 10.887816 3.620394 2.700291 0.000000 6.698520 7.544487 7.150925 8.890677 9.833703 7.455023 8.723633 4.838376 11.099339 10.048075 4.079061 4.646490 11.897697 10.460856 2.181174 2.668789 3.468684 1.102825 7.716390 6.773164 10.942484 11.763406 9.230684 10.939772 4.789881 5.620826 12.187929 11.413664 12.860446 11.405053 9.728332 10.733514 2.418268 3.816200 1.786709 0.000000 6.668385 7.137535 7.344951 8.842924 9.842469 7.667905 8.760173 4.817288 11.008541 10.131071 4.458604 4.238910 11.967955 10.337811 2.174005 3.227484 2.924326 1.106548 8.134710 7.032081 10.718521 11.607201 9.437246 11.120432 5.353852 5.026600 12.376356 11.551729 12.858407 11.197766 9.472634 10.678116 3.433744 2.910660 1.778292 1.783443 0.000000 C13H19NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:13,14,18,9,10,16,17,11,12,6,15,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:37SO1O1O1NCC3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5s6;s1;s5;s5;s8;s8;s9;s10;;s11s15;s12s15;s15;s6;s6;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8746853 0.1746492 0.1595379 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= 11325 NPrTT= 56379 LenC2= 9762 LenP2D= 30444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.49D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1183.29961929961 -1182.43723114024 0.862388159377 -1183.49725771955 -1.060026579316 -1183.77113605997 -0.273878340418 -1183.90574750293 -0.134611442954 -1184.00489730665 -0.099149803728 -1184.02268267910 -0.017785372445 -1184.03149223669 -0.008809557595 -1184.03265379386 -0.001161557169 -1184.03273335172 -0.000079557861 -1184.03274238109 -0.000009029371 -1184.03285588530 -0.000113504204 -1184.03285560547 0.000000279832 -1184.03285609168 -0.000000486219 -1184.03285620228 -0.000000110600 -1184.03285630139 -0.000000099104 -1184.03285631329 -0.000000011906 -1184.03285631345 -0.000000000160 -1184.03285631358 -0.000000000121 -1184.03285631363 -0.000000000057 -1184.03285631 20 1.179089665224e+03 -5.737967786662e+03 1.894767572674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.98D+02 7.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.31D+02 3.00D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.82D-01 1.01D-01. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D-04 1.61D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.35D-08 8.23D-06. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.09D-12 9.85D-08. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.34D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.569 -11.589 165.089 -7.178 -16.499 136.819 391.588 -29.553 370.726 -27.355 -74.942 305.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2454.300S 2018-03-28T20:04:59.000+02:00 -88.28716 -18.76063 -18.75940 -18.73406 -14.03719 -10.00688 -9.96107 -9.95497 -9.94445 -9.93894 -9.93893 -9.93850 -9.93137 -9.93094 -9.93052 -9.91049 -9.88752 -9.88011 -7.87936 -5.89928 -5.89741 -5.89626 -0.96245 -0.94645 -0.87145 -0.85619 -0.81138 -0.73919 -0.71829 -0.70494 -0.69577 -0.67342 -0.65432 -0.60867 -0.57842 -0.57735 -0.57479 -0.54205 -0.49065 -0.48568 -0.46812 -0.44607 -0.44464 -0.43244 -0.42912 -0.41189 -0.40468 -0.40338 -0.39301 -0.38972 -0.38619 -0.38083 -0.37657 -0.35957 -0.35200 -0.34323 -0.34235 -0.33846 -0.33144 -0.32602 -0.32166 -0.31823 -0.30654 -0.30110 -0.25468 -0.25056 -0.24800 -0.23697 -0.23434 -0.23269 -0.20701 -0.20364 -0.09172 -0.07817 -0.06574 -0.03097 -0.01369 -0.00163 0.01957 0.07222 0.07580 0.08514 0.09105 0.09333 0.09735 0.09815 0.10978 0.11521 0.11974 0.13151 0.13671 0.13807 0.14387 0.15028 0.15387 0.16040 0.16323 0.16521 0.16854 0.17988 0.18087 0.18482 0.19170 0.19605 0.20578 0.20749 0.21344 0.23131 0.23977 0.24262 0.24824 0.25207 0.26734 0.27203 0.27404 0.27983 0.29100 0.29726 0.30343 0.31491 0.32434 0.33071 0.33394 0.33742 0.34131 0.34677 0.35441 0.36582 0.36960 0.37146 0.38384 0.38661 0.39178 0.40419 0.40672 0.41090 0.41871 0.42633 0.44591 0.45835 0.46922 0.47219 0.48467 0.48848 0.50110 0.53771 0.54488 0.55040 0.58876 0.60051 0.60512 0.62147 0.63856 0.65183 0.65956 0.68438 0.71030 0.72413 0.73213 0.74594 0.75464 0.78984 0.79918 0.80783 0.82389 0.83504 0.86668 0.87374 0.87561 0.88939 0.90136 0.93006 0.93764 0.94089 0.95869 0.97066 0.98419 0.98800 1.01874 1.02280 1.03739 1.05184 1.07232 1.07763 1.08745 1.10082 1.11180 1.12136 1.12808 1.15340 1.16549 1.19573 1.21520 1.22955 1.23595 1.25656 1.29210 1.34306 1.37196 1.42661 1.43180 1.47568 1.54006 1.69302 5.08762 5.15961 5.21188 7.40309 22.27227 22.39826 22.50583 22.50832 22.54124 22.54914 22.58951 22.60537 22.62786 22.63411 22.64909 22.67994 22.75540 31.49963 41.41997 41.44845 41.56058 191.64772 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 S O O O N 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 0.880181 -0.531268 -0.557814 -0.280361 -0.102700 -0.768223 0.308370 -0.069238 -0.322378 -0.375358 -0.251325 -0.239883 -0.669843 -0.652544 0.450073 -0.390463 -0.334780 -0.798570 0.305030 0.311430 0.260102 0.205494 0.254749 0.217639 0.291087 0.288680 0.207573 0.253113 0.219198 0.198440 0.275824 0.222437 0.244874 0.244671 0.235016 0.228782 0.241981 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 S O O O N C C C C C C C C C C C C C 0.880181 -0.531268 -0.557814 -0.280361 -0.102700 -0.151762 0.308370 -0.069238 0.143218 0.097030 0.039762 0.048797 0.010041 0.044158 0.450073 -0.145590 -0.090108 -0.092790 0.00000 9.52168875e-01 -2.93978408e-01 -1.01937405e+00 2.66568958e+02 -1.15889267e+01 1.65088545e+02 -7.17793680e+00 -1.64994671e+01 1.36819119e+02 -18.7721 -8.9268 -0.0014 0.0006 0.0019 1.6830 13.9780 24.9424 33.1627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3780 24.6874 33.0400 41.1457 46.2361 56.3602 88.5653 110.0723 125.3811 132.9558 138.6550 160.7225 203.1222 212.6966 222.0210 229.7740 277.9226 300.0864 302.3941 316.3359 344.9131 377.6980 383.3653 407.4123 416.5805 447.0808 469.4812 502.7715 521.4937 574.8755 590.6555 621.5190 681.6034 705.9528 712.5977 773.4919 775.4307 788.5537 802.5578 829.0054 851.2756 869.8132 917.8254 929.4702 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