Gaussian 09 GINC-KIMIK2072 CBGUSER 000201340 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2303999999998 0 1 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31003.inp" -scrdir="/scratch/" chk=000201340.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 000201340 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 20 3 4 13 20 10 14 18 44 45 7 8 21 22 9 23 24 10 25 26 11 27 28 29 30 15 31 32 13 14 16 33 34 17 35 36 37 18 38 19 39 19 40 41 42 43 1.448 1.4548 1.7677 1.7582 1.4625 1.3856 1.4226 1.0132 1.011 1.5339 1.5334 1.1091 1.1069 1.5345 1.1071 1.1072 1.5267 1.1075 1.1111 1.5352 1.107 1.1071 1.1024 1.1036 1.527 1.1077 1.1075 1.4935 1.4187 1.3932 1.1108 1.1187 1.3975 1.0959 1.0958 1.096 1.4121 1.0968 1.3961 1.0866 1.4077 1.0872 1.1019 1.0966 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 13 10 18 18 44 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 15 15 31 13 13 14 1 1 1 12 12 33 2 2 12 11 11 11 35 35 36 12 12 18 14 14 19 5 5 16 17 17 18 1 1 1 41 41 42 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 13 20 13 20 20 14 44 45 45 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 14 16 16 12 33 34 33 34 34 12 17 17 35 36 37 36 37 37 18 38 38 19 39 39 16 19 19 18 40 40 41 42 43 42 43 43 119.0017 110.0463 107.8731 108.5787 107.5904 102.4544 117.0147 114.9157 115.1458 110.938 111.5001 110.1994 109.9595 109.2024 110.0767 105.7404 111.3503 109.9257 109.9455 109.8532 109.8537 105.7617 112.2176 110.4522 109.8933 109.3323 108.817 105.92 111.4964 109.9773 109.9805 109.8006 109.764 105.6574 103.6761 107.9205 108.8634 113.2818 112.1751 110.5371 111.6978 109.8647 109.8897 109.6915 109.7072 105.8207 120.0275 121.3217 118.6409 111.4227 112.0906 111.4661 108.6971 108.8354 104.0179 114.0812 124.5303 121.3462 111.6445 111.191 111.6199 107.4168 107.3473 107.3889 120.3941 119.7725 119.825 119.528 120.9597 119.5111 119.5382 120.1916 120.127 119.9584 119.6347 120.4025 111.5326 113.4242 114.0657 104.909 104.8739 107.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 3 3 3 4 4 4 20 20 20 3 3 3 4 4 4 13 13 13 14 14 14 10 10 44 44 45 45 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 14 14 14 16 16 16 13 13 16 16 13 13 14 14 2 2 12 12 12 12 38 38 14 14 39 39 5 5 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 33 34 12 33 34 12 33 34 41 42 43 41 42 43 41 42 43 8 29 30 12 17 16 19 16 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 1 33 34 1 33 34 2 17 2 17 18 38 18 38 19 39 19 39 5 19 5 19 18 40 18 40 17 40 17 40 -68.3686 169.5664 53.4307 63.4769 -58.5881 -174.7238 177.1017 55.0367 -61.099 55.5895 173.7779 -62.9939 -73.9525 44.2358 167.464 171.6974 -70.1142 53.114 167.0786 -72.5091 47.4987 -157.2789 25.0656 24.5031 -159.8406 155.2964 -29.0473 179.8224 57.847 -58.188 58.383 -63.5924 -179.6274 -57.794 -179.7693 64.1957 -177.9669 59.7583 -56.7468 -55.9501 -178.2248 65.2701 59.7169 -62.5579 -179.063 -179.9028 -57.8601 58.0988 -57.8854 64.1572 -179.8839 58.0544 -179.9029 -63.944 78.134 -38.5745 -164.5755 -158.9574 84.334 -41.6669 -43.7025 -160.411 73.5881 179.9841 -58.0539 57.9848 57.8395 179.8015 -64.1598 -57.8926 64.0694 -179.8918 -60.0438 -179.9927 60.1105 177.8946 57.9457 -61.9512 62.0604 -57.8885 -177.7853 124.9462 -111.0483 1.6346 -56.2173 67.7882 -179.5289 1.6495 179.388 -177.218 0.5205 -179.6739 1.3789 -0.8217 -179.7689 177.6336 -1.9575 0.1399 -179.4512 176.1369 0.4777 -4.9165 179.4244 -0.4966 -179.7345 179.1005 -0.1374 -175.4352 3.7968 0.1954 179.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 15225 NPrTT= 75185 LenC2= 12478 LenP2D= 37801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.36D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00176 0.00258 0.00301 0.00308 0.00322 0.00386 0.00426 0.00462 0.00781 0.01195 0.01394 0.01583 0.01787 0.01904 0.01988 0.02018 0.02080 0.02103 0.02137 0.02221 0.02664 0.03420 0.03446 0.03480 0.03491 0.03581 0.03724 0.04761 0.04774 0.04801 0.04815 0.04838 0.04966 0.05486 0.05556 0.05864 0.05914 0.05986 0.06469 0.06977 0.07500 0.08149 0.08380 0.08391 0.08406 0.08468 0.08680 0.10014 0.11171 0.11579 0.12063 0.12246 0.12259 0.12309 0.12463 0.12811 0.13671 0.14828 0.15575 0.15818 0.15967 0.15991 0.16006 0.16015 0.16030 0.16076 0.16159 0.16297 0.17826 0.20098 0.21543 0.21915 0.21960 0.22050 0.22748 0.23092 0.23416 0.23624 0.24225 0.24752 0.24947 0.25460 0.26551 0.27819 0.29003 0.29152 0.29398 0.29625 0.30308 0.31928 0.32161 0.32527 0.32581 0.32677 0.32844 0.32874 0.32893 0.32903 0.32915 0.32924 0.32947 0.33031 0.33449 0.33496 0.33543 0.34007 0.34118 0.34136 0.34211 0.34443 0.34722 0.35128 0.35291 0.35753 0.37093 0.38322 0.41264 0.42112 0.42840 0.44735 0.45062 0.45583 0.46290 0.46454 0.48748 0.54198 0.59864 0.91635 RFO step: Lambda=-9.18125826D-08. 1 2 0.00114740 0.00000091 0.00000046 0.00000009 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 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D107 D108 D109 D110 D111 3.09792 3.09454 3.81324 3.62213 2.79208 2.66459 2.63989 1.91894 1.91833 2.91932 2.91914 2.09219 2.09830 2.92028 2.09774 2.09890 2.89279 2.09642 2.09376 2.92114 2.09746 2.09829 2.09839 2.09737 2.91775 2.09648 2.09607 2.79895 2.70158 2.67449 2.07959 2.07475 2.67002 2.09076 2.08923 2.09097 2.68523 2.07168 2.66591 2.06670 2.69078 2.07249 2.07677 2.07540 2.07477 2.10106 1.87319 1.87308 1.88188 1.87895 1.83964 2.05919 2.10621 2.11067 2.06317 1.96926 1.91104 1.90954 1.90436 1.90719 1.85921 1.97388 1.90579 1.91184 1.90597 1.90701 1.85560 1.98592 1.91462 1.91717 1.88209 1.89801 1.86166 1.97726 1.90742 1.90899 1.90529 1.90622 1.85465 1.87222 1.90557 1.90525 1.94023 1.94040 1.89957 1.97096 1.90575 1.90464 1.91233 1.91155 1.85499 2.09812 2.10140 2.08357 1.94794 1.71699 1.77039 2.00914 2.01142 1.96892 2.02301 2.17345 2.08668 1.93655 1.94631 1.93758 1.88094 1.87821 1.88148 2.12079 2.06819 2.09414 2.10066 2.10883 2.07367 2.10821 2.11399 2.06097 2.11306 2.08179 2.08833 1.82070 1.86591 1.86577 1.97055 1.96187 1.96684 1.16951 -0.94787 -2.96271 -2.82630 1.33951 -0.67533 -0.82310 -2.94048 1.32786 1.26320 -2.92858 -0.81821 -1.02207 1.06933 -3.10348 -3.02729 -0.93588 1.17449 -3.06383 -0.95957 1.11508 3.01659 -0.13600 0.06274 -3.08409 3.11777 -0.02907 -3.12637 1.03084 -0.99471 1.03227 -1.09370 -3.11925 -0.99929 -3.12526 1.13238 -3.10083 1.07249 -0.96850 -0.97252 -3.08238 1.15980 1.05394 -1.05592 -3.09691 -3.12353 -0.99497 1.02876 -0.99766 1.13090 -3.12856 1.02529 -3.12934 -1.10561 1.15472 -0.92742 -3.04661 -3.00049 1.20055 -0.91864 -0.98815 -3.07028 1.09370 -3.13631 -1.00421 1.01658 1.01712 -3.13397 -1.11318 -1.00387 1.12823 -3.13417 -1.04118 -3.13820 1.04658 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-0.00005 -0.00008 -0.00006 0.00009 0.00004 -0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00006 -0.00002 0.00028 -0.00027 0.00004 0.00012 -0.00016 0.00004 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00006 0.00004 -0.00010 0.00005 0.00007 -0.00012 -0.00005 0.00006 -0.00001 -0.00003 -0.00007 0.00010 0.00007 -0.00015 -0.00002 -0.00021 0.00012 0.00017 -0.00074 -0.00094 -0.00078 -0.00028 -0.00047 -0.00032 -0.00062 -0.00082 -0.00066 -0.00064 -0.00091 -0.00081 -0.00075 -0.00103 -0.00092 -0.00009 -0.00036 -0.00025 -0.00071 -0.00081 -0.00080 0.00071 0.00076 -0.00050 -0.00031 0.00039 0.00059 -0.00073 -0.00068 -0.00075 -0.00068 -0.00063 -0.00070 -0.00072 -0.00067 -0.00074 -0.00008 0.00004 -0.00003 -0.00008 0.00004 -0.00004 -0.00004 0.00008 0.00000 0.00005 0.00010 0.00004 0.00003 0.00007 0.00001 0.00007 0.00011 0.00005 -0.00082 -0.00092 -0.00063 -0.00081 -0.00091 -0.00062 -0.00077 -0.00087 -0.00058 -0.00031 -0.00032 -0.00026 -0.00027 -0.00029 -0.00023 -0.00027 -0.00028 -0.00022 -0.00025 -0.00026 -0.00026 -0.00030 -0.00030 -0.00031 -0.00025 -0.00026 -0.00026 0.00093 0.00130 0.00122 0.00070 0.00107 0.00099 -0.00015 -0.00020 0.00008 0.00003 0.00022 0.00019 0.00000 -0.00004 -0.00007 -0.00007 -0.00001 -0.00002 0.00015 -0.00004 0.00019 0.00000 -0.00003 -0.00005 -0.00002 -0.00005 -0.00014 -0.00011 0.00005 0.00008 3.09806 3.09465 3.81367 3.62231 2.79182 2.66460 2.63987 1.91894 1.91833 2.91930 2.91914 2.09218 2.09830 2.92031 2.09772 2.09887 2.89291 2.09641 2.09376 2.92107 2.09747 2.09830 2.09840 2.09738 2.91778 2.09648 2.09605 2.79893 2.70165 2.67446 2.07958 2.07476 2.66995 2.09076 2.08923 2.09098 2.68526 2.07169 2.66595 2.06671 2.69071 2.07248 2.07680 2.07540 2.07469 2.10121 1.87397 1.87289 1.88149 1.87903 1.83911 2.05924 2.10620 2.11072 2.06319 1.96935 1.91103 1.90946 1.90428 1.90718 1.85928 1.97376 1.90583 1.91188 1.90597 1.90704 1.85562 1.98582 1.91475 1.91711 1.88198 1.89813 1.86169 1.97735 1.90732 1.90900 1.90534 1.90617 1.85464 1.87238 1.90567 1.90536 1.94002 1.94035 1.89948 1.97089 1.90584 1.90469 1.91230 1.91152 1.85498 2.09819 2.10139 2.08351 1.94792 1.71727 1.77012 2.00918 2.01154 1.96876 2.02305 2.17341 2.08668 1.93652 1.94632 1.93758 1.88095 1.87822 1.88148 2.12085 2.06822 2.09404 2.10071 2.10890 2.07356 2.10817 2.11405 2.06096 2.11302 2.08172 2.08843 1.82077 1.86576 1.86575 1.97034 1.96199 1.96701 1.16877 -0.94881 -2.96349 -2.82657 1.33904 -0.67565 -0.82372 -2.94130 1.32720 1.26256 -2.92949 -0.81901 -1.02283 1.06831 -3.10440 -3.02738 -0.93624 1.17424 -3.06453 -0.96038 1.11428 3.01730 -0.13524 0.06224 -3.08440 3.11816 -0.02848 -3.12710 1.03017 -0.99545 1.03159 -1.09433 -3.11995 -1.00001 -3.12593 1.13164 -3.10091 1.07254 -0.96854 -0.97261 -3.08235 1.15976 1.05390 -1.05584 -3.09691 -3.12347 -0.99486 1.02880 -0.99764 1.13097 -3.12854 1.02535 -3.12922 -1.10556 1.15390 -0.92833 -3.04725 -3.00131 1.19965 -0.91927 -0.98892 -3.07115 1.09312 -3.13662 -1.00454 1.01631 1.01685 -3.13425 -1.11341 -1.00413 1.12795 -3.13439 -1.04143 -3.13846 1.04632 3.11330 1.01628 -1.08213 1.08498 -1.01204 -3.11045 1.69326 -2.65186 -0.31351 -1.43373 0.50433 2.84268 -0.03491 3.11706 3.09223 -0.03899 -3.13448 0.01968 0.02159 -3.10744 -3.10209 0.03230 0.02818 -3.12062 -3.13970 0.00680 -0.01085 3.13564 0.00064 3.13834 -3.13389 0.00381 3.12840 -0.00928 -0.01811 3.12739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.005400 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.603185e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 20 3 4 13 20 10 14 18 44 45 7 8 21 22 9 23 24 10 25 26 11 27 28 29 30 15 31 32 13 14 16 33 34 17 35 36 37 18 38 19 39 19 40 41 42 43 1.6394 1.6376 2.0179 1.9167 1.4775 1.41 1.397 1.0155 1.0151 1.5448 1.5447 1.1071 1.1104 1.5453 1.1101 1.1107 1.5308 1.1094 1.108 1.5458 1.1099 1.1104 1.1104 1.1099 1.544 1.1094 1.1092 1.4811 1.4296 1.4153 1.1005 1.0979 1.4129 1.1064 1.1056 1.1065 1.421 1.0963 1.4107 1.0937 1.4239 1.0967 1.099 1.0983 1.0979 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 13 10 18 18 44 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 2 2 2 8 8 29 9 9 9 15 15 31 13 13 14 1 1 1 12 12 33 2 2 12 11 11 11 35 35 36 12 12 18 14 14 19 5 5 16 17 17 18 1 1 1 41 41 42 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 13 20 13 20 20 14 44 45 45 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 14 16 16 12 33 34 33 34 34 12 17 17 35 36 37 36 37 37 18 38 38 19 39 39 16 19 19 18 40 40 41 42 43 42 43 43 120.3816 107.3261 107.3193 107.8237 107.6561 105.4038 117.9829 120.6768 120.9324 118.211 112.8304 109.4943 109.4083 109.1117 109.2737 106.525 113.0948 109.1938 109.5405 109.2041 109.2636 106.3181 113.7847 109.6999 109.8456 107.8358 108.7478 106.6652 113.2888 109.2872 109.3771 109.1651 109.2182 106.2635 107.2704 109.1813 109.163 111.167 111.1769 108.8371 112.9276 109.1916 109.1279 109.5682 109.5235 106.2833 120.2136 120.4014 119.3796 111.6086 98.3763 101.4359 115.1153 115.2461 112.8109 115.9097 124.5293 119.5581 110.9562 111.5153 111.0154 107.7697 107.6134 107.8008 121.5124 118.4983 119.9853 120.359 120.8271 118.8127 120.7918 121.1227 118.0849 121.0692 119.2779 119.6525 104.3184 106.909 106.9008 112.9043 112.4067 112.6919 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 3 3 3 4 4 4 20 20 20 3 3 3 4 4 4 13 13 13 14 14 14 10 10 44 44 45 45 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 14 14 14 16 16 16 13 13 16 16 13 13 14 14 2 2 12 12 12 12 38 38 14 14 39 39 5 5 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 33 34 12 33 34 12 33 34 41 42 43 41 42 43 41 42 43 8 29 30 12 17 16 19 16 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 2 29 30 2 29 30 2 29 30 15 31 32 15 31 32 15 31 32 35 36 37 35 36 37 35 36 37 1 33 34 1 33 34 2 17 2 17 18 38 18 38 19 39 19 39 5 19 5 19 18 40 18 40 17 40 17 67.0081 -54.3089 -169.7507 -161.9349 76.7482 -38.6936 -47.1602 -168.4772 76.081 72.376 -167.7952 -46.8797 -58.5605 61.2683 -177.8162 -173.451 -53.6222 67.2933 -175.5442 -54.9793 63.8893 172.838 -7.7923 3.5949 -176.7056 178.6349 -1.6656 -179.128 59.0631 -56.9924 59.1448 -62.6641 -178.7196 -57.2551 -179.064 64.8805 -177.6646 61.4494 -55.4912 -55.7215 -176.6076 66.4518 60.3866 -60.4995 -177.4401 -178.965 -57.0073 58.9436 -57.1619 64.7958 -179.2533 58.7446 -179.2977 -63.3468 66.1607 -53.137 -174.5581 -171.9157 68.7866 -52.6345 -56.6166 -175.9143 62.6646 -179.6973 -57.5371 58.2455 58.2768 -179.563 -63.7804 -57.5173 64.6429 -179.5746 -59.6554 -179.8056 59.9646 178.3959 58.2458 -61.984 62.1793 -57.9708 -178.2006 96.9633 -152.0149 -18.033 -82.1869 28.8349 162.8168 -1.9914 178.6056 177.1676 -2.2355 -179.6055 1.1164 1.2372 -178.0409 -177.7327 1.8546 1.6156 -178.7971 -179.9001 0.3915 -0.6325 179.659 0.0383 179.8165 -179.5572 0.2209 179.2517 -0.5256 -1.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2303999999998 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.112677 0.000000 1.448039 4.114264 0.000000 1.454769 5.104369 2.501168 0.000000 5.409749 5.587966 5.845217 4.778193 0.000000 6.464481 3.036255 6.368763 7.692623 8.527191 0.000000 7.198491 4.348200 7.053889 8.527129 9.908323 1.533889 0.000000 5.691654 2.350681 5.318699 6.949197 7.825819 1.533393 2.535386 0.000000 8.221079 5.384839 8.271535 9.484464 10.769937 2.534002 1.534454 3.899017 0.000000 5.313238 1.462509 4.999739 6.367570 6.475415 2.540209 3.900042 1.526736 5.073891 0.000000 9.168504 6.718119 9.169155 10.485053 12.161865 3.900537 2.537302 5.072679 1.535214 6.399907 0.000000 2.698893 2.353025 3.206686 3.135671 3.726541 5.284867 6.481855 4.621481 7.413447 3.660447 8.688548 0.000000 1.767722 2.731817 2.641308 2.622950 4.965033 5.159788 6.081774 4.623778 6.971767 4.127059 8.087633 1.493516 0.000000 3.827465 1.385618 3.950266 4.475756 4.208448 4.371274 5.726311 3.648375 6.706208 2.428951 8.068928 1.418671 2.522655 0.000000 10.304635 7.849575 10.443665 11.555905 13.119844 5.068196 3.897369 6.394338 2.534199 7.607943 1.527035 9.737865 9.132980 9.147946 0.000000 3.185209 3.635589 3.791902 2.966321 2.449197 6.608664 7.853190 5.929813 8.749000 4.821869 10.049496 1.393202 2.516932 2.418343 11.057010 0.000000 4.973667 2.463366 4.988357 5.392274 3.727503 5.107345 6.572231 4.372297 7.519788 2.895329 8.950700 2.455263 3.814780 1.397490 9.993450 2.813617 0.000000 4.497928 4.169105 4.862473 4.219693 1.422638 7.124513 8.499106 6.405908 9.397778 5.074354 10.781951 2.434259 3.812719 2.787811 11.778490 1.412063 2.427632 0.000000 5.245142 3.713768 5.373362 5.286155 2.453510 6.474736 7.933166 5.742269 8.846259 4.277241 10.282511 2.823554 4.316804 2.413528 11.289563 2.443539 1.396078 1.407690 0.000000 1.758235 5.074712 2.598266 2.598797 7.008768 6.783182 7.186685 6.244724 8.064505 6.254008 8.781175 4.110668 2.748968 5.149401 9.841264 4.739386 6.437288 6.118694 6.848019 0.000000 5.957669 2.703768 6.103447 7.105657 7.996508 1.109123 2.181244 2.167995 2.773866 2.750449 4.201744 4.710268 4.502668 3.962965 5.196726 6.016917 4.825454 6.624947 6.115240 6.226617 0.000000 7.316148 3.536305 7.224625 8.467916 8.748531 1.106902 2.176511 2.177574 2.764557 2.792838 4.194744 5.814948 5.913482 4.732221 5.188237 7.051616 5.197956 7.378989 6.562004 7.762649 1.766770 0.000000 6.609251 4.384778 6.460339 7.986101 9.896739 2.176207 1.107074 2.766738 2.175774 4.180720 2.767479 6.303076 5.677781 5.754017 4.189527 7.695253 6.772537 8.493650 8.087110 6.402847 2.542872 3.093718 0.000000 7.850436 4.937678 7.521865 9.213790 10.508643 2.176537 1.107177 2.769794 2.175858 4.204023 2.768872 7.161667 6.846566 6.303931 4.190632 8.523861 7.038101 9.089031 8.425095 7.900354 3.098103 2.542520 1.765604 0.000000 6.494012 3.301141 5.921648 7.770761 8.549976 2.182828 2.790155 1.107524 4.214132 2.162653 5.219171 5.520590 5.586787 4.481038 6.601843 6.776208 5.018309 7.147481 6.377605 7.060487 3.093344 2.540668 3.117781 2.564635 0.000000 4.937866 2.437506 4.511194 6.287483 7.829877 2.178346 2.758977 1.111064 4.188460 2.158624 5.182847 4.386127 4.094564 3.711127 6.569782 5.737740 4.686153 6.417500 5.971488 5.332734 2.540541 3.097595 2.525658 3.080040 1.770912 0.000000 7.837024 5.210040 8.077338 9.023314 10.361764 2.765554 2.177309 4.192504 1.107002 5.186439 2.175713 7.022405 6.507800 6.453557 2.765715 8.318284 7.336710 9.031705 8.592582 7.610222 2.542828 3.085668 2.541663 3.093827 4.752306 4.392344 0.000000 8.908993 5.684750 8.949207 10.126435 10.949606 2.767520 2.177387 4.195692 1.107051 5.207059 2.175280 7.803535 7.549847 6.950037 2.765584 9.091717 7.584712 9.595599 8.913593 8.906617 3.099759 2.535747 3.093804 2.540371 4.410241 4.733308 1.764230 0.000000 6.150060 2.084813 5.961986 7.090487 6.555194 2.693716 4.176541 2.208334 5.121867 1.102414 6.547950 4.144084 4.797275 2.784953 7.620388 5.173159 2.851897 5.210411 4.221517 7.127695 2.868026 2.510189 4.691611 4.478658 2.708031 3.086173 5.218319 5.030223 0.000000 5.338997 2.097719 4.776604 6.341928 6.299774 3.496036 4.716705 2.195594 6.005473 1.103565 7.249665 3.818697 4.434689 2.620792 8.529277 4.828868 2.834127 4.946420 4.099456 6.452644 3.817233 3.725659 4.920562 4.843603 2.424162 2.615451 6.202778 6.143541 1.812943 0.000000 9.690083 7.115277 9.535171 11.052041 12.657234 4.196359 2.769450 5.195157 2.177048 6.590976 1.107687 9.208266 8.678739 8.490064 2.167651 10.583319 9.299631 11.254316 10.668130 9.375360 4.744150 4.397015 3.091419 2.538857 5.103442 5.361961 3.093346 2.539111 6.746059 7.334279 0.000000 8.713125 6.741798 8.720586 10.049494 12.152034 4.195339 2.769228 5.192623 2.177253 6.574947 1.107534 8.555670 7.787976 8.088449 2.167738 9.926165 9.098691 10.777318 10.401543 8.151631 4.400420 4.736495 2.537207 3.092931 5.402119 5.062857 2.540525 3.093150 6.888139 7.384210 1.767065 0.000000 2.415689 3.375301 3.585496 2.915202 5.187085 5.517735 6.393511 5.266839 7.067244 4.826556 8.173559 2.127920 1.110782 3.177281 9.070586 2.863809 4.390683 4.172939 4.790042 2.925593 4.684422 6.238714 5.998879 7.274742 6.304724 4.796941 6.444567 7.647123 5.349916 5.295112 8.881142 7.868146 0.000000 2.413199 2.178611 2.897259 3.580086 5.840342 4.166524 4.994607 3.683233 5.926574 3.471769 7.010684 2.135593 1.118651 2.570401 8.106223 3.421742 3.967047 4.569655 4.782706 2.972933 3.560120 5.009854 4.561331 5.760700 4.668711 3.086173 5.524072 6.549986 4.226513 3.922743 7.576881 6.708579 1.757038 0.000000 10.039333 7.777681 10.327607 11.220165 12.836490 5.232124 4.228244 6.618807 2.804539 7.729182 2.183426 9.490150 8.826788 9.012599 1.095901 10.766745 9.906196 11.537824 11.142192 9.504968 5.125123 5.411849 4.421569 4.761722 6.995169 6.739870 2.582399 3.127820 7.733491 8.713423 3.091797 2.537966 8.637202 7.858840 0.000000 11.042991 8.784922 11.145645 12.320788 14.104614 6.002277 4.708368 7.241559 3.492401 8.530926 2.177664 10.654246 9.971833 10.104101 1.095759 11.988981 10.987644 12.755348 12.292170 10.463049 6.179819 6.172317 4.867614 4.869152 7.374131 7.337522 3.775735 3.775509 8.602367 9.409420 2.504754 2.504560 9.917638 8.930660 1.766511 0.000000 10.897600 8.103721 11.023593 12.125923 13.316030 5.233265 4.228398 6.620904 2.804740 7.743117 2.183205 10.082473 9.621649 9.374921 1.096013 11.375522 10.091486 11.984851 11.391876 10.572525 5.423427 5.118096 4.760855 4.421947 6.767284 6.967158 3.128155 2.582407 7.607791 8.671375 2.536801 3.091672 9.568949 8.611696 1.765928 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3.098286 2.567261 3.089051 1.778568 0.000000 6.904781 5.213018 8.432327 6.340105 10.178589 2.799197 2.180163 4.245708 1.109926 5.262900 2.178979 6.656434 5.919415 6.347177 2.803924 7.965148 7.429496 8.875680 8.611352 7.235225 2.583089 3.110720 2.538955 3.095911 4.796094 4.454970 0.000000 8.149795 5.676190 9.663515 7.813640 10.671135 2.815977 2.181657 4.248342 1.110369 5.292269 2.179997 7.398903 6.970753 6.806674 2.798959 8.674428 7.632639 9.361735 8.865952 8.244910 3.159256 2.583497 3.096034 2.531881 4.439466 4.780536 1.776274 0.000000 5.973322 2.119940 7.106360 6.715518 6.464186 2.800168 4.262668 2.191790 5.277620 1.110419 6.700835 4.029826 4.688973 2.724203 7.818362 5.058561 2.841933 5.146867 4.177662 5.419154 3.064863 2.600027 4.781322 4.496132 2.560482 3.094301 5.415213 5.182266 0.000000 5.522314 2.119300 6.626910 6.339982 6.535508 3.536736 4.761270 2.191505 6.086308 1.109878 7.342061 4.141075 4.820874 2.787060 8.651110 5.162960 2.864633 5.221438 4.218331 4.431164 3.831288 3.815281 4.925951 4.900156 2.453483 2.531576 6.264420 6.256409 1.805744 0.000000 9.303378 7.190318 10.921253 8.676435 12.631019 4.252809 2.806041 5.269819 2.178940 6.681167 1.109410 9.147933 8.582950 8.510393 2.182239 10.520626 9.389494 11.265423 10.724240 9.148251 4.788021 4.456521 3.117442 2.584378 5.188405 5.419108 3.093362 2.536990 6.855764 7.433010 0.000000 8.237644 6.833551 9.850965 7.380517 12.217758 4.244568 2.810497 5.273303 2.177950 6.661883 1.109191 8.559399 7.753937 8.149399 2.181499 9.944155 9.227002 10.865324 10.515911 8.255501 4.430252 4.782031 2.574796 3.146278 5.503212 5.141867 2.529024 3.093463 7.035744 7.444994 1.775149 0.000000 2.435130 3.821020 2.959072 3.164949 5.056526 5.693567 6.740153 5.867914 7.092394 5.266387 8.351662 2.188252 1.100471 3.436501 9.012076 2.729673 4.609381 4.129404 4.878979 3.970436 4.684659 6.113674 6.626607 7.713075 6.954895 5.798398 6.308796 7.457042 5.587084 5.876942 9.154226 8.244944 0.000000 2.481085 2.409765 3.786892 2.908559 5.877466 3.956949 4.977239 4.123882 5.499483 3.775149 6.771807 2.187766 1.097912 2.702202 7.611446 3.449328 4.099997 4.648187 4.882406 3.339070 2.980698 4.523896 4.843581 5.926274 5.228366 4.021511 4.844645 5.941101 4.250438 4.497944 7.495333 6.660542 1.831196 0.000000 9.082250 7.820494 10.574104 8.214602 12.625614 5.306854 4.283039 6.714476 2.840668 7.842244 2.197720 9.127799 8.239963 8.932400 1.106384 10.389236 10.026130 11.366912 11.174604 9.562146 5.199023 5.477826 4.473454 4.816500 7.087836 6.843988 2.616109 3.157473 7.951956 8.816364 3.108293 2.547570 8.446642 7.191672 0.000000 10.356452 8.869700 11.915700 9.460925 13.995334 6.094226 4.779801 7.351794 3.538980 8.657990 2.204167 10.454877 9.638797 10.095881 1.105575 11.775551 11.120253 12.687462 12.359493 10.593419 6.265440 6.262884 4.931452 4.943327 7.488221 7.443125 3.818716 3.817104 8.796783 9.532560 2.531051 2.528520 9.963101 8.556020 1.786896 0.000000 10.067173 8.139178 11.586275 9.405105 13.031878 5.316563 4.282558 6.714621 2.844038 7.861939 2.198553 9.688410 9.032040 9.268275 1.106494 10.948931 10.180263 11.755743 11.375611 10.349897 5.512031 5.197702 4.810214 4.469701 6.847524 7.058489 3.170647 2.614282 7.795603 8.809284 2.548021 3.108271 9.344436 7.978516 1.785857 1.787339 0.000000 3.556529 4.569588 3.075515 4.956492 2.695690 7.185627 8.487592 6.976632 9.050314 5.885470 10.429326 2.164590 2.706261 3.441984 11.188856 1.096286 3.917457 2.185879 3.439599 4.514879 6.366614 7.437645 8.473583 9.311908 7.936253 7.016579 8.411571 9.272956 6.052892 6.165965 11.111556 10.403220 2.511403 3.763657 10.717812 12.186024 11.413964 0.000000 5.796046 2.781719 6.446748 7.018839 4.616297 5.007554 6.481554 4.121633 7.536198 2.600999 8.968342 3.455213 4.705132 2.185428 10.086160 3.914787 1.093651 3.447639 2.161806 5.091753 4.997508 4.941418 6.802522 6.757822 4.495866 4.632130 7.525193 7.502068 2.381647 2.333128 9.173483 9.194920 5.567594 4.813180 10.118837 11.074569 10.102716 5.010958 0.000000 6.445309 4.661846 6.484630 7.946418 2.699499 7.228384 8.746714 6.496382 9.659659 4.967417 11.146011 3.928134 5.409200 3.437435 12.145674 3.437295 2.169388 2.185277 1.096713 6.062612 6.994212 7.116343 9.037566 9.132509 6.959266 6.914688 9.479756 9.589318 4.704271 4.720892 11.455629 11.365337 5.956949 5.957973 12.044443 13.177821 12.133802 4.353460 2.474167 0.000000 2.433840 4.477574 3.120586 3.007621 6.912665 6.516089 7.198119 5.740472 8.258714 5.435589 9.165252 4.406780 4.056789 4.648816 10.346351 5.108960 5.548292 5.939998 6.123989 1.098979 6.028526 7.404951 6.557588 7.829722 6.543073 4.950177 7.896094 8.987201 6.414112 5.294033 9.661367 8.662280 4.773248 4.247118 10.093570 11.055641 10.970436 5.324053 6.087407 6.991306 0.000000 2.470752 2.777925 3.766877 3.071016 6.568275 4.722282 5.516386 3.932231 6.639546 3.672879 7.663497 3.449304 3.185715 3.307071 8.888913 4.536296 4.347187 5.350774 5.253596 1.098254 4.300526 5.589626 5.006278 6.137967 4.789720 3.218209 6.359971 7.292197 4.677430 3.681131 8.116105 7.296262 4.162384 3.043118 8.718618 9.665731 9.422073 5.032649 4.765417 6.164450 1.831228 0.000000 2.470412 3.438889 2.953857 3.779108 5.256717 6.087815 7.110091 5.204214 8.208982 4.442287 9.347660 3.068385 3.315707 3.189019 10.527075 3.629798 3.865873 4.239065 4.332029 1.097921 5.621744 6.776179 6.727735 7.709217 6.004968 4.709405 7.880076 8.743597 5.268737 4.215081 9.806632 9.050372 4.162265 3.744180 10.310514 11.359191 10.987092 4.078343 4.473291 5.171695 1.825661 1.828093 0.000000 5.788914 6.226810 4.999469 7.307337 1.015459 8.995302 10.426522 8.600064 11.071768 7.255860 12.524863 4.074526 5.068772 4.853185 13.313288 2.665985 4.567799 2.104799 3.376705 6.306260 8.330859 9.074754 10.522665 11.126574 9.402199 8.766978 10.533971 11.156303 7.224717 7.297329 13.116221 12.590782 4.967843 6.069780 12.909399 14.347283 13.428906 2.479451 5.509214 3.710693 7.047574 6.890670 5.535768 0.000000 6.723676 6.260111 6.178209 8.305754 1.015137 9.011923 10.515451 8.454145 11.277118 6.981457 12.771444 4.576327 5.875526 4.857298 13.644761 3.372799 4.080220 2.107115 2.677656 6.819897 8.532235 8.971627 10.714282 11.070918 9.093358 8.742763 10.891533 11.262159 6.813696 6.860738 13.236561 12.922863 6.031461 6.740356 13.368765 14.694553 13.677661 3.707590 4.775104 2.489465 7.623706 7.261988 5.905298 1.742483 0.000000 0.3827085 0.1275746 0.1068675 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 75185 LenC2= 12573 LenP2D= 38115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.37D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 242 242 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1262.91656579646 -1262.99821549265 -0.081649696189 -1263.48375329123 -0.485537798580 -1263.55499149357 -0.071238202345 -1263.62568100562 -0.070689512053 -1263.62976376950 -0.004082763872 -1263.63045618014 -0.000692410640 -1263.63053154346 -0.000075363326 -1263.63054601390 -0.000014470440 -1263.63016254810 0.000383465805 -1263.63016551417 -0.000002966073 -1263.63016482209 0.000000692075 -1263.63016615132 -0.000001329222 -1263.63016623476 -0.000000083444 -1263.63016623728 -0.000000002524 -1263.63016623738 -0.000000000099 -1263.63016623739 -0.000000000008 -1263.63016623739 -0.000000000004 -1263.63016624 18 1.260188366207e+03 -6.402181849597e+03 2.159052189178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14734830e+00 4.24537841e-01 -5.24518330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.097538640 -0.022306181 -0.076782445 0.007166635 -0.002244130 0.000394369 0.022634708 0.055590514 0.182017266 -0.170317589 -0.036296486 -0.063999774 0.007189400 -0.003019135 0.009039677 -0.001480664 -0.003109830 0.001561712 -0.001648994 0.002717713 -0.005014757 0.001010310 0.006376204 0.004589548 0.002205580 -0.002653093 0.004554009 0.002933518 -0.009069269 0.002606386 0.000840005 -0.000031549 -0.000639368 -0.001286754 0.009089857 0.001940323 0.045699391 0.043254208 -0.043931175 -0.000533929 -0.012142362 -0.003831491 0.005824360 -0.002340947 -0.000079183 -0.011271520 -0.001571653 -0.005198371 0.002620140 0.004327565 0.002618274 -0.015154798 0.001086028 -0.009049026 -0.003370845 0.000818244 -0.000046628 0.038031972 -0.063433795 -0.009393586 0.000436472 -0.000886162 0.000865378 0.001017548 0.001993938 0.001059919 -0.000771947 -0.001823953 -0.000637513 0.000857695 0.001718368 0.000903807 0.001894618 0.001879237 -0.000500628 -0.001817053 0.003120835 -0.000595562 -0.000856653 -0.001851537 -0.000765197 0.000747856 0.001867597 0.000759994 0.004174159 0.005783487 0.001969179 -0.001597736 0.002492231 0.002173067 -0.000335272 0.001219707 0.000669317 -0.001258674 -0.000868251 -0.000151295 -0.007060698 -0.008968693 0.006316838 -0.011241808 -0.004397503 0.005322554 -0.003321787 -0.003205688 -0.005083569 0.006337052 -0.002997042 0.000739163 0.000775639 0.006686982 -0.001138742 0.000672965 0.001592399 0.000003763 0.002662275 0.003890474 0.001248699 -0.003471122 0.005031819 -0.000576098 -0.007228760 0.005827827 0.004492485 -0.004193228 0.005792224 -0.005558987 0.003005651 0.008798446 0.001461513 -0.003498303 -0.009400161 -0.003967721 -0.004558454 0.011661512 -0.000366125 0.182017266 0.027349240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.72516810705 -1263.72519621598 -0.000028108931 -1263.72519192705 0.000004288924 -1263.72519648775 -0.000004560696 -1263.72519666179 -0.000000174043 -1263.72519667354 -0.000000011745 -1263.72519667767 -0.000000004133 -1263.72519667801 -0.000000000342 -1263.72519667807 -0.000000000060 -1263.72519667802 0.000000000048 -1263.72519668 10 1.258286430683e+03 -6.347492413006e+03 2.133135318536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.261428 -18.798808 -18.738740 -18.738414 -14.012338 -9.967901 -9.963550 -9.958179 -9.940339 -9.931509 -9.929419 -9.917630 -9.915661 -9.911249 -9.906866 -9.893376 -9.889605 -9.886940 -9.885990 -9.877672 -7.854045 -5.873989 -5.872170 -5.870753 -0.972954 -0.938721 -0.848712 -0.846680 -0.781548 -0.735845 -0.725200 -0.709993 -0.692839 -0.676014 -0.660131 -0.641503 -0.612586 -0.578034 -0.566146 -0.544421 -0.540268 -0.521669 -0.511401 -0.490494 -0.486314 -0.471051 -0.435089 -0.433895 -0.426923 -0.422036 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3.015097 3.247760 4.562328 3.294539 2.834469 4.397409 5.456891 13.883022 13.878143 13.822094 29.683086 57.409386 57.413135 57.405373 57.402242 57.409940 57.406205 57.409293 57.399005 57.400851 57.385824 57.394495 57.378624 57.373154 57.395503 57.382732 80.071068 105.857801 105.856021 105.840625 495.265569 1.258286430683D+03 PT26927.900S Sat Nov 4 03:12:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.192913 -0.293858 -0.594182 -0.613879 -0.644818 -0.386010 -0.365932 -0.415959 -0.360801 -0.309168 -0.358665 0.295699 -0.825558 0.199514 -0.708756 -0.457782 -0.330080 0.412815 -0.409640 -0.832911 0.216718 0.195341 0.192735 0.190732 0.198554 0.216791 0.192811 0.192419 0.198759 0.226637 0.197212 0.196153 0.271703 0.315469 0.213064 0.218824 0.213642 0.287115 0.243606 0.229027 0.297899 0.267600 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0.85894 0.97610 1.02310 0.97285 1.05753 1.22743 0.38412 0.42162 0.51707 1.15901 0.83144 0.80857 0.75764 0.96565 1.05017 1.14309 0.22188 0.32118 0.45028 1.17430 0.81424 0.72422 0.61470 0.87194 0.91306 0.87105 0.07724 0.18256 0.11828 1.17431 0.81423 0.72392 0.61921 0.86515 0.90881 0.87855 0.07401 0.17804 0.12222 1.17428 0.81416 0.72345 0.63639 0.85511 0.91844 0.89116 0.06093 0.19763 0.14464 1.17432 0.81424 0.72471 0.61359 0.86905 0.90760 0.87332 0.07025 0.18182 0.12525 1.17443 0.81411 0.74519 0.63513 0.86828 0.82884 0.87969 0.09556 0.12649 0.13941 1.17431 0.81428 0.72455 0.60715 0.86374 0.90977 0.87562 0.08899 0.18601 0.11134 1.17430 0.81400 0.74692 0.39647 0.91093 0.85750 0.85002 -0.14656 -0.04213 0.06340 1.17438 0.81397 0.72276 0.85738 0.95766 0.79940 0.86971 0.26878 0.08868 0.23506 1.17439 0.81392 0.76613 0.34014 0.76366 0.91885 0.86456 0.00912 0.03560 0.09070 1.17426 0.81436 0.72493 0.68449 0.90439 0.91609 0.87858 0.20669 0.23081 0.16089 1.17431 0.81404 0.74445 0.57574 0.89964 0.88268 0.85047 0.18313 0.16347 0.25364 1.17431 0.81411 0.74659 0.52477 0.90553 0.88498 0.84896 0.02710 0.16161 0.23667 1.17440 0.81411 0.76616 0.30302 0.82795 0.90108 0.83902 -0.04271 -0.14102 0.02663 1.17432 0.81410 0.74280 0.56958 0.90432 0.88537 0.83775 0.17301 0.14702 0.18809 1.17431 0.81423 0.73378 0.79523 0.97041 0.95535 0.76099 0.21568 0.20355 0.13737 0.51225 0.27304 0.51345 0.30018 0.51315 0.29274 0.51358 0.30393 0.51079 0.29340 0.51097 0.27718 0.51316 0.29406 0.51350 0.30055 0.51330 0.27876 0.51560 0.27330 0.51422 0.29304 0.51395 0.28783 0.50599 0.19868 0.50329 0.20049 0.51076 0.27687 0.51134 0.27267 0.51101 0.28056 0.51199 0.23564 0.51687 0.23368 0.51484 0.26506 0.50183 0.21273 0.50128 0.22492 0.50147 0.22534 0.49430 0.19157 0.49581 0.19833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.947274 -0.297115 -0.575842 -0.571621 -0.708909 -0.361596 -0.358452 -0.416182 -0.354144 -0.307133 -0.355757 0.375148 -0.787808 0.222947 -0.695484 -0.541574 -0.324624 0.531372 -0.436365 -0.760897 0.214714 0.186368 0.194114 0.182485 0.195807 0.211853 0.192778 0.185943 0.207934 0.211107 0.192747 0.198226 0.295331 0.296214 0.212374 0.215988 0.208431 0.252373 0.249446 0.220109 0.285444 0.273798 0.273188 0.314124 0.305865 0.00000 -2.65132642e-01 3.11931684e+00 9.58891984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6739 7.9285 2.4373 8.3220 -112.7108 -155.3023 -123.9491 -15.5452 3.9363 -3.4334 17.9432 -24.6482 6.7050 -15.5452 3.9363 -3.4334 -173.3452 283.9516 79.2481 16.0133 134.6720 -2.6974 -28.2055 27.3927 74.5185 7.6122 -9178.2879 -3380.7994 -996.2357 -634.1856 465.1159 -391.5508 -254.0117 199.6769 -110.7286 -2205.8146 -1838.6540 -610.0645 -56.3607 -19.6260 -8.6117 0 -1263.7251967 3.569E-9 1.805E-5 13.340348,-18.3253486,4.9850006,-11.5575027,2.9265214,-2.5526611 C01 [X(C15H25N1O3S1)] -0.2651326 3.1193168 0.958892 @ -0.000019414 -0.000019646 -0.000016712 0.000029623 0.000060537 0.000032867 -0.000051530 -0.000037993 0.000010171 0.000043177 -0.000011338 -0.000034266 0.000002430 -0.000014422 0.000017275 -0.000003167 -0.000004580 -0.000011740 -0.000015144 0.000003126 0.000014655 0.000020017 0.000003274 0.000010795 0.000026701 -0.000010542 -0.000008334 -0.000056611 -0.000057959 -0.000036409 -0.000024453 0.000012387 0.000011434 -0.000004089 -0.000027378 0.000010125 0.000015280 0.000043035 0.000004181 -0.000021768 0.000018432 -0.000000313 0.000008223 -0.000002049 -0.000005157 0.000019386 -0.000007762 0.000008752 0.000022447 -0.000027107 -0.000004827 0.000008719 0.000021529 -0.000000167 -0.000032838 -0.000000776 -0.000006803 -0.000051945 0.000047834 0.000014581 0.000000071 -0.000001633 0.000003938 0.000004529 0.000002716 0.000011079 0.000002228 0.000001514 -0.000002438 -0.000000836 -0.000001486 -0.000003794 -0.000010838 -0.000000107 0.000005670 0.000000398 -0.000005916 -0.000001219 -0.000004508 0.000005387 0.000001661 -0.000000060 0.000006483 0.000004591 0.000015820 0.000000516 0.000012648 0.000002521 0.000000532 0.000008256 0.000004728 -0.000001073 -0.000000797 0.000003790 0.000005599 -0.000006111 0.000021426 0.000030192 -0.000019876 0.000007714 -0.000028427 -0.000015851 0.000000042 0.000007996 0.000001892 0.000000655 0.000008768 -0.000001437 -0.000000336 0.000011239 0.000001250 -0.000007085 0.000003516 -0.000003127 -0.000002123 0.000000853 0.000006305 0.000007153 -0.000002714 0.000008658 0.000013755 -0.000009526 0.000001013 -0.000000124 -0.000013505 -0.000009386 0.000027254 -0.000014825 -0.000007338 0.000000228 0.000003426 -0.000003822 -0.000001446 0.000001874 -0.000001870 274.2303999999998 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000201340 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H25NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2303999999998 0 1 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-794.inp" -scrdir="/scratch/" chk=000201340-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 000201340 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000052 0.083951 0.025641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.523488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.3454381068 258 592 258 81 81 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2303999999998 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.859749 0.000000 1.639350 5.068349 0.000000 1.637559 4.655252 2.843327 0.000000 5.820597 5.663068 5.264210 7.379950 0.000000 5.965727 3.016176 7.470443 5.992038 8.441682 0.000000 6.817646 4.392561 8.412184 6.500592 9.914937 1.544840 0.000000 5.680714 2.422665 7.124814 5.954668 7.964569 1.544742 2.573832 0.000000 7.530359 5.409176 9.098125 7.044081 10.630470 2.578271 1.545344 3.957191 0.000000 5.240359 1.477504 6.466311 5.923828 6.553425 2.576225 3.949813 1.530798 5.154249 0.000000 8.602936 6.787312 10.202924 7.896089 12.107529 3.962476 2.581953 5.155784 1.545800 6.497259 0.000000 2.909799 2.406999 3.460318 4.219014 3.749965 5.103108 6.443179 4.812627 7.156987 3.758628 8.557105 0.000000 2.017882 2.791460 2.954597 2.962486 4.963386 4.910655 6.022816 4.896827 6.577508 4.260364 7.867624 1.481139 0.000000 3.777969 1.410039 4.577948 4.964360 4.256597 4.294437 5.735143 3.747438 6.637617 2.475130 8.068816 1.429616 2.523628 0.000000 9.532477 7.912571 11.078490 8.739352 12.953207 5.153696 3.960040 6.496983 2.575468 7.729548 1.544006 9.460197 8.688123 9.100870 0.000000 3.610176 3.709711 3.503409 5.079417 2.450109 6.449194 7.827313 6.125606 8.496955 4.929071 9.918848 1.415279 2.513643 2.456024 10.763722 0.000000 4.964866 2.498612 5.497126 6.280949 3.747006 5.140982 6.638858 4.414687 7.599808 2.912401 9.058148 2.456216 3.813413 1.412911 10.112188 2.821351 0.000000 4.846814 4.266674 4.642452 6.381630 1.396972 7.064375 8.533306 6.574755 9.291586 5.183201 10.761305 2.474762 3.827304 2.859682 11.654802 1.420963 2.467991 0.000000 5.401048 3.770110 5.521423 6.881661 2.456681 6.474629 7.983756 5.818668 8.864634 4.322426 10.345570 2.831495 4.312593 2.449763 11.330286 2.439606 1.410738 1.423897 0.000000 1.916748 3.439310 2.869190 2.873939 6.095231 5.704697 6.553595 4.952179 7.604546 4.494562 8.643564 3.360137 3.130573 3.555667 9.809201 4.173589 4.511536 5.017587 5.148875 0.000000 5.141300 2.648544 6.633420 5.130339 7.872185 1.107140 2.180327 2.175291 2.817965 2.789180 4.252657 4.377035 3.986446 3.834462 5.279659 5.735409 4.892098 6.514316 6.130579 5.184098 0.000000 6.709709 3.450968 8.127689 6.860892 8.469654 1.110370 2.181620 2.179789 2.803081 2.829085 4.253317 5.411498 5.399429 4.528589 5.269122 6.655793 5.170199 7.133142 6.456279 6.518996 1.777079 0.000000 6.367212 4.478126 7.998504 5.879675 10.065480 2.178621 1.110076 2.808433 2.179197 4.224865 2.803454 6.463472 5.892056 5.863104 4.245775 7.876641 6.880729 8.680120 8.217417 6.045927 2.525565 3.095836 0.000000 7.688674 4.992851 9.275361 7.437669 10.543817 2.183567 1.110688 2.797814 2.180423 4.243962 2.817034 7.208526 6.932683 6.339564 4.252027 8.575198 7.080404 9.157343 8.464245 7.213839 3.097432 2.546439 1.777284 0.000000 6.713247 3.374726 8.131673 6.990751 8.696832 2.184560 2.835053 1.109377 4.263928 2.148107 5.308791 5.776282 5.973371 4.591406 6.701866 7.029292 5.013150 7.330306 6.419477 5.816897 3.093619 2.516650 3.184332 2.604249 0.000000 5.186992 2.621172 6.686565 5.322088 8.198056 2.185385 2.789967 1.107970 4.243788 2.158979 5.259676 4.894910 4.795377 3.986765 6.671386 6.242239 4.805516 6.811000 6.173194 4.300747 2.554042 3.098286 2.567261 3.089051 1.778568 0.000000 6.904781 5.213018 8.432327 6.340105 10.178589 2.799197 2.180163 4.245708 1.109926 5.262900 2.178979 6.656434 5.919415 6.347177 2.803924 7.965147 7.429496 8.875679 8.611352 7.235225 2.583089 3.110720 2.538956 3.095911 4.796094 4.454970 0.000000 8.149796 5.676189 9.663515 7.813640 10.671135 2.815977 2.181656 4.248341 1.110368 5.292269 2.179997 7.398903 6.970753 6.806674 2.798958 8.674428 7.632640 9.361735 8.865952 8.244910 3.159256 2.583497 3.096033 2.531881 4.439466 4.780536 1.776274 0.000000 5.973323 2.119940 7.106361 6.715518 6.464186 2.800168 4.262668 2.191790 5.277620 1.110420 6.700835 4.029826 4.688974 2.724204 7.818361 5.058561 2.841934 5.146867 4.177662 5.419155 3.064863 2.600027 4.781321 4.496132 2.560482 3.094301 5.415212 5.182266 0.000000 5.522315 2.119300 6.626910 6.339982 6.535508 3.536735 4.761269 2.191504 6.086308 1.109878 7.342060 4.141075 4.820874 2.787060 8.651109 5.162960 2.864633 5.221439 4.218332 4.431164 3.831288 3.815280 4.925950 4.900156 2.453483 2.531575 6.264420 6.256408 1.805744 0.000000 9.303378 7.190317 10.921253 8.676435 12.631019 4.252809 2.806040 5.269818 2.178939 6.681167 1.109409 9.147932 8.582949 8.510393 2.182239 10.520625 9.389494 11.265422 10.724239 9.148251 4.788021 4.456521 3.117442 2.584377 5.188405 5.419108 3.093362 2.536989 6.855763 7.433009 0.000000 8.237644 6.833550 9.850964 7.380516 12.217758 4.244568 2.810497 5.273302 2.177950 6.661882 1.109191 8.559398 7.753937 8.149399 2.181499 9.944155 9.227002 10.865323 10.515911 8.255501 4.430251 4.782031 2.574796 3.146278 5.503212 5.141866 2.529025 3.093463 7.035743 7.444993 1.775149 0.000000 2.435131 3.821021 2.959072 3.164949 5.056526 5.693567 6.740153 5.867913 7.092394 5.266387 8.351662 2.188252 1.100471 3.436501 9.012076 2.729672 4.609381 4.129404 4.878979 3.970437 4.684659 6.113674 6.626607 7.713076 6.954895 5.798397 6.308796 7.457042 5.587085 5.876943 9.154225 8.244944 0.000000 2.481086 2.409765 3.786892 2.908560 5.877466 3.956948 4.977239 4.123881 5.499483 3.775149 6.771807 2.187766 1.097912 2.702202 7.611445 3.449328 4.099997 4.648187 4.882406 3.339071 2.980698 4.523896 4.843581 5.926274 5.228365 4.021511 4.844645 5.941100 4.250438 4.497944 7.495332 6.660541 1.831197 0.000000 9.082251 7.820494 10.574103 8.214602 12.625613 5.306853 4.283039 6.714476 2.840668 7.842244 2.197720 9.127798 8.239963 8.932400 1.106384 10.389235 10.026130 11.366912 11.174604 9.562147 5.199023 5.477826 4.473454 4.816499 7.087836 6.843988 2.616109 3.157473 7.951956 8.816363 3.108293 2.547570 8.446641 7.191671 0.000000 10.356453 8.869700 11.915700 9.460924 13.995333 6.094226 4.779801 7.351795 3.538980 8.657990 2.204166 10.454877 9.638797 10.095882 1.105576 11.775551 11.120253 12.687462 12.359492 10.593419 6.265440 6.262885 4.931452 4.943327 7.488221 7.443125 3.818716 3.817104 8.796783 9.532560 2.531051 2.528520 9.963101 8.556019 1.786896 0.000000 10.067173 8.139177 11.586275 9.405104 13.031878 5.316563 4.282558 6.714620 2.844037 7.861939 2.198553 9.688409 9.032040 9.268275 1.106494 10.948931 10.180263 11.755743 11.375611 10.349897 5.512031 5.197702 4.810214 4.469700 6.847523 7.058488 3.170647 2.614282 7.795603 8.809283 2.548020 3.108271 9.344436 7.978515 1.785857 1.787339 0.000000 3.556529 4.569588 3.075515 4.956492 2.695689 7.185627 8.487592 6.976632 9.050314 5.885470 10.429326 2.164590 2.706261 3.441983 11.188856 1.096285 3.917456 2.185879 3.439599 4.514879 6.366614 7.437645 8.473583 9.311908 7.936252 7.016579 8.411570 9.272956 6.052892 6.165965 11.111555 10.403220 2.511402 3.763657 10.717811 12.186023 11.413964 0.000000 5.796046 2.781719 6.446749 7.018840 4.616297 5.007554 6.481555 4.121633 7.536198 2.601000 8.968343 3.455213 4.705132 2.185428 10.086161 3.914787 1.093652 3.447639 2.161806 5.091754 4.997508 4.941418 6.802522 6.757823 4.495866 4.632131 7.525194 7.502069 2.381648 2.333129 9.173483 9.194920 5.567594 4.813180 10.118837 11.074570 10.102717 5.010958 0.000000 6.445309 4.661846 6.484630 7.946418 2.699499 7.228383 8.746713 6.496381 9.659659 4.967417 11.146011 3.928134 5.409200 3.437434 12.145673 3.437295 2.169387 2.185277 1.096713 6.062612 6.994212 7.116342 9.037565 9.132509 6.959265 6.914687 9.479755 9.589318 4.704271 4.720892 11.455628 11.365336 5.956949 5.957973 12.044442 13.177821 12.133801 4.353460 2.474167 0.000000 2.433839 4.477574 3.120585 3.007621 6.912665 6.516088 7.198119 5.740472 8.258715 5.435588 9.165252 4.406780 4.056788 4.648815 10.346351 5.108959 5.548292 5.939998 6.123989 1.098979 6.028526 7.404951 6.557588 7.829723 6.543073 4.950177 7.896094 8.987200 6.414113 5.294033 9.661367 8.662279 4.773248 4.247118 10.093569 11.055641 10.970435 5.324052 6.087407 6.991306 0.000000 2.470752 2.777925 3.766877 3.071016 6.568275 4.722282 5.516385 3.932231 6.639546 3.672879 7.663497 3.449304 3.185714 3.307071 8.888913 4.536296 4.347187 5.350774 5.253597 1.098254 4.300526 5.589626 5.006277 6.137967 4.789719 3.218208 6.359971 7.292196 4.677431 3.681131 8.116105 7.296261 4.162384 3.043119 8.718617 9.665730 9.422073 5.032649 4.765418 6.164450 1.831228 0.000000 2.470412 3.438889 2.953857 3.779108 5.256717 6.087815 7.110091 5.204214 8.208982 4.442286 9.347660 3.068385 3.315707 3.189018 10.527075 3.629798 3.865873 4.239065 4.332029 1.097920 5.621744 6.776179 6.727734 7.709217 6.004967 4.709405 7.880076 8.743597 5.268738 4.215081 9.806631 9.050371 4.162265 3.744180 10.310513 11.359191 10.987092 4.078342 4.473291 5.171695 1.825661 1.828093 0.000000 5.788913 6.226810 4.999469 7.307337 1.015459 8.995302 10.426522 8.600063 11.071769 7.255860 12.524863 4.074526 5.068772 4.853184 13.313288 2.665986 4.567799 2.104799 3.376706 6.306260 8.330859 9.074755 10.522664 11.126574 9.402199 8.766978 10.533971 11.156304 7.224718 7.297329 13.116221 12.590781 4.967842 6.069781 12.909398 14.347283 13.428907 2.479451 5.509214 3.710693 7.047573 6.890671 5.535768 0.000000 6.723677 6.260111 6.178209 8.305755 1.015138 9.011923 10.515451 8.454144 11.277118 6.981457 12.771444 4.576328 5.875527 4.857298 13.644760 3.372800 4.080220 2.107116 2.677656 6.819898 8.532235 8.971627 10.714282 11.070918 9.093358 8.742762 10.891533 11.262159 6.813696 6.860738 13.236561 12.922863 6.031461 6.740356 13.368765 14.694553 13.677661 3.707590 4.775104 2.489465 7.623706 7.261989 5.905299 1.742483 0.000000 C15H25NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2303999999998 AuxInfo=1/0/N:15,20,11,9,7,6,8,19,17,10,16,13,12,18,14,5,3,4,2,1/E:(17,18)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:45SOO1O1NCCCCCCC3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s6;s6;s7;s2s8;s9;;s1s12;s2s12;s11;s12;s14;s5s16;s17s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s15;s16;s17;s19;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3827085 0.1275746 0.1068675 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= 15225 NPrTT= 75185 LenC2= 12573 LenP2D= 38115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.37D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 243 243 243 243 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1262.97807721270 -1263.18546479364 -0.207387580945 -1263.06376675172 0.121698041926 -1262.54063570825 0.523131043472 -1262.54066764485 -0.000031936605 -1256.74523645101 5.795431193844 -1262.77237554753 -6.027139096521 -1262.12752389087 0.644851656654 -1263.69557680523 -1.568052914357 -1263.67188754121 0.023689264024 -1263.70537228917 -0.033484747965 -1263.72232377798 -0.016951488810 -1263.72500272330 -0.002678945320 -1263.72509434174 -0.000091618440 -1263.72511736947 -0.000023027726 -1263.72512115213 -0.000003782665 -1263.72512204547 -0.000000893340 -1263.72512221321 -0.000000167738 -1263.72512223155 -0.000000018340 -1263.72512223409 -0.000000002542 -1263.72512223433 -0.000000000234 -1263.72512223437 -0.000000000038 -1263.72512223 22 1.258286811807e+03 -6.347492913328e+03 2.133135541180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.99D+02 1.54D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.61D+02 4.66D+00. 135 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 9.90D-01 1.90D-01. 135 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.95D-04 2.28D-03. 73 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.64D-08 3.01D-05. 7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.19D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.30D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.225 -24.710 230.526 -22.946 -6.737 165.589 468.865 -49.964 470.897 -62.517 -31.380 296.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5313S Sat Nov 4 03:34:27 2017 -88.26143 -18.79881 -18.73873 -18.73842 -14.01234 -9.96791 -9.96355 -9.95818 -9.94034 -9.93151 -9.92942 -9.91763 -9.91566 -9.91126 -9.90686 -9.89336 -9.88958 -9.88693 -9.88597 -9.87766 -7.85404 -5.87399 -5.87217 -5.87075 -0.97296 -0.93872 -0.84871 -0.84668 -0.78155 -0.73583 -0.72520 -0.70998 -0.69284 -0.67601 -0.66013 -0.64150 -0.61258 -0.57803 -0.56614 -0.54442 -0.54027 -0.52167 -0.51140 -0.49050 -0.48631 -0.47105 -0.43509 -0.43389 -0.42692 -0.42203 -0.41424 -0.40794 -0.40293 -0.39424 -0.38895 -0.37946 -0.37564 -0.37372 -0.36969 -0.36256 -0.35365 -0.35103 -0.34622 -0.34161 -0.33149 -0.32489 -0.31227 -0.30863 -0.29770 -0.29276 -0.28289 -0.28047 -0.27319 -0.26761 -0.24882 -0.24486 -0.22429 -0.21634 -0.21163 -0.20438 -0.16997 -0.08332 -0.03416 -0.02369 -0.00430 0.00515 0.03311 0.03701 0.05565 0.06997 0.07930 0.08869 0.09088 0.09514 0.09885 0.10250 0.10880 0.11300 0.12628 0.13145 0.13592 0.13984 0.14469 0.14610 0.15222 0.15575 0.15882 0.16363 0.16530 0.16774 0.17295 0.17906 0.18017 0.18244 0.18830 0.19716 0.20006 0.20482 0.21660 0.22004 0.22606 0.22954 0.23475 0.24095 0.24576 0.24766 0.25034 0.25525 0.26494 0.27214 0.28003 0.28081 0.29078 0.29446 0.30153 0.30627 0.31191 0.31474 0.32431 0.33040 0.33660 0.35065 0.35584 0.36034 0.36132 0.36633 0.37550 0.37627 0.38109 0.39549 0.40152 0.40618 0.41800 0.42221 0.43211 0.43759 0.44489 0.44941 0.45248 0.46593 0.47791 0.48545 0.48956 0.50055 0.51253 0.51860 0.52451 0.53973 0.55174 0.55590 0.58857 0.61129 0.61364 0.62115 0.64751 0.66426 0.67556 0.68203 0.69446 0.71112 0.72662 0.74548 0.74926 0.76555 0.80054 0.82147 0.82667 0.83508 0.83985 0.86226 0.87373 0.87974 0.88773 0.90313 0.92040 0.93769 0.94493 0.94849 0.96808 0.98834 0.99419 0.99916 1.00848 1.01663 1.03052 1.04731 1.06798 1.07899 1.08557 1.08629 1.10348 1.10854 1.12187 1.12392 1.14058 1.15595 1.15773 1.17045 1.18057 1.19322 1.20162 1.21638 1.24855 1.26648 1.28888 1.31469 1.34010 1.39202 1.40393 1.42443 1.45924 1.50839 1.54387 1.83069 5.10971 5.11429 5.12669 7.32195 22.28901 22.47661 22.52605 22.53202 22.54502 22.57713 22.58859 22.61950 22.62834 22.65780 22.66640 22.67808 22.68566 22.70327 22.77836 31.48996 41.43190 41.45465 41.57392 191.54611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.947216 -0.297023 -0.575822 -0.571637 -0.708883 -0.361346 -0.358380 -0.416280 -0.354023 -0.307224 -0.355606 0.374892 -0.787480 0.222965 -0.695527 -0.541667 -0.324516 0.531305 -0.436384 -0.761012 0.214645 0.186296 0.194079 0.182444 0.195814 0.211878 0.192729 0.185889 0.207923 0.211181 0.192694 0.198166 0.295275 0.296149 0.212366 0.215983 0.208422 0.252399 0.249446 0.220129 0.285476 0.273839 0.273228 0.314124 0.305859 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 S O O O N C C C C C C C C C C C C C C C 0.947216 -0.297023 -0.575822 -0.571637 -0.088901 0.039595 0.018143 -0.008588 0.024595 0.111880 0.035254 0.374892 -0.196056 0.222965 -0.058757 -0.289267 -0.075070 0.531305 -0.216255 0.071531 0.00000 1.38365677e-01 -3.22273717e+00 5.61615586e-01 2.59224948e+02 -2.47101355e+01 2.30525884e+02 -2.29464663e+01 -6.73672353e+00 1.65589383e+02 -13.9627 -6.0285 -1.0591 -0.0019 -0.0012 -0.0009 12.0330 17.0390 25.8946 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2682 15.5949 25.8026 31.9886 36.9141 60.2879 66.1694 74.7657 105.3381 115.6658 117.6733 124.2514 141.0211 157.5678 171.4278 175.8047 197.3706 226.2028 237.5609 242.3260 248.9493 286.4499 311.7190 337.6279 340.1583 341.1504 350.2896 364.4939 371.6354 408.9284 428.8039 465.4030 471.4779 492.8844 549.0741 563.4632 581.3585 634.9093 712.7431 722.5367 727.7559 741.1511 755.0561 789.4049 793.4285 803.0399 860.0727 868.5166 875.4976 879.9317 892.8836 906.5782 918.7463 930.4373 955.9984 975.1479 986.5879 1001.5574 1005.5092 1040.7746 1047.3710 1057.3976 1074.6568 1082.8558 1108.4548 1122.8901 1140.8620 1145.1044 1191.9512 1192.7644 1199.9401 1209.2119 1220.0439 1239.5879 1253.0684 1279.2304 1282.4451 1286.0908 1290.2043 1295.3495 1296.8897 1334.7068 1335.7081 1352.1234 1364.5557 1365.7908 1389.1293 1392.6140 1408.8303 1421.1684 1422.7360 1449.8159 1453.6012 1462.3540 1463.8943 1472.7966 1474.1758 1476.6900 1481.3934 1487.6244 1504.8096 1583.5731 1633.8837 1646.8970 2946.1349 2949.5145 2953.3356 2963.2209 2967.4031 2971.6861 2976.7252 2988.1591 3002.8946 3008.1474 3021.3671 3031.0831 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