Gaussian 09 GINC-KIMIK2123 CBGUSER 000064763 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2324999999998 0 1 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6213.inp" -scrdir="/scratch/" chk=000064763.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000064763 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 20 20 21 21 21 10 11 16 19 22 47 22 9 16 36 17 19 41 20 45 46 10 11 23 12 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 17 18 37 38 39 40 20 21 42 22 43 44 1.8239 1.8238 1.2294 1.2293 1.3558 0.9809 1.2243 1.4847 1.3897 1.0157 1.4438 1.3877 1.016 1.4635 1.019 1.0193 1.5479 1.5479 1.1011 1.5102 1.5114 1.5115 1.5103 1.0965 1.0966 1.0963 1.0992 1.0961 1.0868 1.0965 1.0922 1.0989 1.0965 1.0963 1.0966 1.5225 1.5207 1.0965 1.096 1.0953 1.0951 1.5268 1.529 1.0959 1.5098 1.0975 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 10 22 9 9 16 17 17 19 20 20 45 6 6 6 10 10 11 1 1 1 9 9 12 1 1 1 9 9 14 10 10 10 24 24 25 10 10 10 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 2 2 6 7 7 7 16 16 18 17 17 17 38 38 39 3 3 7 8 8 8 19 19 21 20 20 20 22 22 43 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 11 47 16 36 36 19 41 41 45 46 46 10 11 23 11 23 23 9 12 13 12 13 13 9 14 15 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 17 17 16 18 37 18 37 37 38 39 40 39 40 40 7 20 20 19 21 42 21 42 42 22 43 44 43 44 44 5 21 21 75.6287 111.9437 122.6198 120.18 117.2002 122.2229 118.2039 119.4272 109.9738 110.2626 106.7214 113.751 113.7501 110.1198 92.5092 112.434 113.374 89.3091 110.7947 111.5993 116.6494 116.7834 110.0003 89.3114 111.6034 110.7962 116.7884 116.6472 109.9924 112.1132 112.1783 110.6864 107.4128 107.4262 106.7421 110.0117 111.3046 117.4834 105.3477 104.0612 107.7507 113.1519 115.1177 110.5929 108.6726 105.1799 103.225 111.9239 110.8437 112.1633 107.5362 107.5014 106.5956 124.3889 123.2582 112.3171 107.947 111.3031 108.0042 110.9506 109.5568 109.0188 111.2763 110.8761 110.9227 107.7078 107.5613 108.353 124.6772 122.9034 112.4067 106.1252 109.1269 108.8681 112.2146 109.9618 110.4039 110.757 111.8757 111.3217 108.1398 107.9978 106.5541 123.3148 112.7945 123.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 10 10 10 47 47 16 16 16 36 36 36 9 9 36 36 19 19 19 41 41 41 17 17 41 41 45 45 45 46 46 46 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 15 15 15 1 1 1 9 9 9 14 14 14 2 2 2 6 6 6 7 7 7 16 16 16 37 37 37 3 3 3 7 7 7 8 8 8 19 19 19 42 42 42 20 20 43 43 44 44 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 11 11 11 22 22 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 9 12 13 9 14 15 5 21 10 11 23 10 11 23 2 17 2 17 16 18 37 16 18 37 3 20 3 20 19 21 42 19 21 42 1 12 13 1 12 13 1 12 13 1 14 15 1 14 15 1 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 18 37 7 18 37 38 39 40 38 39 40 38 39 40 8 21 42 8 21 42 22 43 44 22 43 44 22 43 44 4 5 4 5 4 5 -25.1528 -143.5277 93.5268 25.1533 -93.5336 143.5271 0.1752 178.8856 157.8814 -97.885 30.6362 -22.2179 82.0157 -149.4631 0.0009 177.882 -179.9026 -2.0215 87.7083 -150.3052 -30.6671 -87.8722 34.1142 153.7524 0.0015 -178.727 175.5297 -3.1988 -56.9581 -178.0775 61.3596 60.4614 -60.658 178.7791 146.4215 -100.5496 32.4492 29.0524 142.0813 -84.9199 -87.545 25.4838 158.4827 -146.4229 -32.4437 100.5457 -29.0531 84.9261 -142.0845 86.737 -159.2838 -26.2944 -66.736 54.2255 173.3327 -166.8814 -45.9199 73.1873 57.1305 178.092 -62.8008 75.9967 -167.62 -42.7488 176.6764 -66.9402 57.9309 -47.4007 68.9827 -166.1462 -24.505 101.3004 -142.2082 -125.1924 0.613 117.1044 98.8914 -135.3031 -18.8117 68.114 -171.8341 -52.8157 168.262 -71.6861 47.3323 -55.7531 64.2987 -176.6829 34.068 -88.1356 151.4452 -143.841 93.9554 -26.4638 -61.0825 58.7758 179.2129 59.146 179.0044 -60.5586 179.8838 -60.2578 60.1792 -32.0569 87.0538 -149.6483 146.6977 -94.1917 29.1063 179.8156 59.0882 -60.0097 62.4822 -58.2452 -177.3431 -60.5672 178.7054 59.6076 -88.3931 90.3088 34.5267 -146.7713 149.4677 -31.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 14844 LenP2D= 45535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.88D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00239 0.00347 0.00490 0.00529 0.00558 0.00602 0.00630 0.00641 0.00652 0.00797 0.00860 0.01040 0.01199 0.01545 0.01789 0.02274 0.02441 0.03391 0.03452 0.03568 0.03597 0.03731 0.03857 0.04028 0.04165 0.04731 0.04845 0.04997 0.05158 0.05403 0.05444 0.05527 0.05577 0.05621 0.05647 0.05668 0.05682 0.05798 0.05819 0.05830 0.05844 0.05915 0.06131 0.06511 0.07383 0.07921 0.08761 0.09648 0.10163 0.10331 0.11790 0.13374 0.13877 0.14962 0.15736 0.15823 0.15909 0.15966 0.15972 0.15978 0.15995 0.15999 0.16000 0.16000 0.16001 0.16003 0.16024 0.16026 0.16050 0.16084 0.16113 0.16186 0.16452 0.17819 0.18297 0.18757 0.19392 0.19843 0.20818 0.21269 0.21821 0.24093 0.24700 0.24952 0.25172 0.25235 0.25462 0.26641 0.28272 0.29194 0.29550 0.29760 0.30561 0.30868 0.31190 0.31320 0.31520 0.32277 0.33601 0.33781 0.33794 0.33864 0.33953 0.34040 0.34050 0.34053 0.34067 0.34071 0.34089 0.34097 0.34117 0.34140 0.34164 0.34193 0.34251 0.34278 0.34460 0.34693 0.35353 0.36064 0.39083 0.42042 0.44346 0.44505 0.44674 0.45977 0.47568 0.48092 0.51133 0.52788 0.55969 0.86809 0.90949 0.93249 RFO step: Lambda=-9.79861117D-08. 1 2 3 0.00145579 0.00000148 0.00000000 0.00000080 0.00000011 0.00000011 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 R46 R47 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 A83 A84 A85 A86 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.69200 3.69611 2.39640 2.42511 2.62932 1.88277 2.37760 2.75782 2.60972 1.95556 2.80933 2.58460 1.94650 2.77897 1.93997 1.94579 2.96966 2.98350 2.08746 2.89904 2.90587 2.90283 2.89783 2.08900 2.08438 2.09455 2.08692 2.09401 2.08475 2.08779 2.08348 2.09542 2.08946 2.09353 2.08439 2.95357 2.89799 2.09395 2.08501 2.08702 2.08245 2.94625 2.93712 2.08941 2.85821 2.09151 2.08968 1.32808 1.91635 2.14337 2.09418 2.03779 2.14576 2.06747 2.05865 1.97008 1.93863 1.92050 2.01525 2.04760 1.86057 1.74164 1.91072 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1.88377 1.88805 1.89165 1.94060 1.91644 1.94074 1.88955 1.88867 1.88620 2.16897 2.13846 1.97570 1.93271 1.92180 1.86140 1.93881 1.87395 1.93321 1.93268 1.93156 1.91916 1.91357 1.86588 1.89959 2.14262 2.09980 2.04077 1.94944 1.90267 1.89633 1.93623 1.89770 1.87975 1.99042 1.94631 1.87225 1.90660 1.89303 1.84881 2.12059 1.94958 2.21277 -0.20654 -2.23767 1.85368 0.20554 -1.84838 2.23229 -0.00164 -3.12092 2.50417 -1.73268 0.37771 -0.77617 1.27017 -2.90263 -0.03234 3.12027 -3.03935 0.11325 1.41282 -2.71925 -0.62072 -1.89194 0.25917 2.35770 -0.08366 3.06121 -3.06285 0.08202 -1.46811 2.66920 0.62518 0.69860 -1.44728 2.79188 2.46444 -1.80858 0.48334 0.25294 2.26311 -1.72816 -1.71933 0.29084 2.58275 -2.44232 -0.46001 1.83339 -0.25264 1.72967 -2.26011 1.74170 -2.55918 -0.26578 -1.23243 0.87149 2.96842 -3.00348 -0.89956 1.19737 0.95179 3.05571 -1.13054 1.13972 -3.06852 -0.94797 2.90928 -1.29896 0.82159 -1.06240 1.01254 3.13310 -1.15616 0.94128 3.05090 -2.91968 -0.82224 1.28738 1.05374 -3.13201 -1.02239 1.23500 -2.95746 -0.87081 2.99894 -1.19352 0.89313 -0.95948 1.13125 -3.06529 1.93138 -0.20988 -2.32604 -1.22101 2.92092 0.80476 -1.15193 0.97384 3.07307 0.99561 3.12138 -1.06257 3.07664 -1.08078 1.01846 -0.37500 1.75166 -2.46747 2.76340 -1.39313 0.67093 -2.78338 1.33012 -0.68684 1.34604 -0.82365 -2.84060 -0.72886 -2.89855 1.36768 3.08019 -0.03765 -1.01218 2.15317 0.99535 -2.12249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007051 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.719942e-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 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 18 19 20 20 21 21 21 10 11 16 19 22 47 22 9 16 36 17 19 41 20 45 46 10 11 23 12 13 14 15 24 25 26 27 28 29 30 31 32 33 34 35 17 18 37 38 39 40 20 21 42 22 43 44 1.9537 1.9559 1.2681 1.2833 1.3914 0.9963 1.2582 1.4594 1.381 1.0348 1.4866 1.3677 1.03 1.4706 1.0266 1.0297 1.5715 1.5788 1.1046 1.5341 1.5377 1.5361 1.5335 1.1055 1.103 1.1084 1.1044 1.1081 1.1032 1.1048 1.1025 1.1089 1.1057 1.1078 1.103 1.563 1.5336 1.1081 1.1033 1.1044 1.102 1.5591 1.5543 1.1057 1.5125 1.1068 1.1058 -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 = -0.0001|-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 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 A83 A84 A85 A86 10 22 9 9 16 17 17 19 20 20 45 6 6 6 10 10 11 1 1 1 9 9 12 1 1 1 9 9 14 10 10 10 24 24 25 10 10 10 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 2 2 6 7 7 7 16 16 18 17 17 17 38 38 39 3 3 7 8 8 8 19 19 21 20 20 20 22 22 43 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 11 47 16 36 36 19 41 41 45 46 46 10 11 23 11 23 23 9 12 13 12 13 13 9 14 15 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 17 17 16 18 37 18 37 37 38 39 40 39 40 40 7 20 20 19 21 42 21 42 42 22 43 44 43 44 44 5 21 21 76.0935 109.7989 122.8063 119.9876 116.7567 122.9432 118.4572 117.9519 112.8773 111.0753 110.0364 115.4652 117.3189 106.6029 99.7885 109.4763 107.8388 90.6967 112.5754 110.7211 113.9206 115.8103 111.5136 90.3996 110.9672 112.5819 115.5503 113.8251 111.8183 111.08 111.2381 109.8828 108.1658 107.891 108.4779 109.6866 110.5879 112.7035 107.9005 107.4131 108.3855 109.8268 112.4035 110.0059 107.9311 108.1711 108.3858 111.1828 109.8077 111.1949 108.2616 108.213 108.0761 124.2702 122.5303 113.1967 110.7304 110.1111 106.6531 111.0857 107.3714 110.7657 110.7414 110.667 109.952 109.6457 106.9059 108.8371 122.7597 120.3196 116.9203 111.703 109.0081 108.6517 110.9386 108.7256 107.7043 114.0436 111.5291 107.2594 109.2277 108.4625 105.9396 121.5036 111.7039 126.7771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 10 10 10 47 47 16 16 16 36 36 36 9 9 36 36 19 19 19 41 41 41 17 17 41 41 45 45 45 46 46 46 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 1 1 1 9 9 9 13 13 13 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 15 15 15 1 1 1 9 9 9 14 14 14 2 2 2 6 6 6 7 7 7 16 16 16 37 37 37 3 3 3 7 7 7 8 8 8 19 19 19 42 42 42 20 20 43 43 44 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 10 10 10 11 11 11 22 22 9 9 9 9 9 9 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 9 12 13 9 14 15 5 21 10 11 23 10 11 23 2 17 2 17 16 18 37 16 18 37 3 20 3 20 19 21 42 19 21 42 1 12 13 1 12 13 1 12 13 1 14 15 1 14 15 1 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 18 37 7 18 37 38 39 40 38 39 40 38 39 40 8 21 42 8 21 42 22 43 44 22 43 44 22 43 44 4 5 4 5 4 -11.8561 -128.2286 106.1873 11.7997 -105.8828 127.929 -0.0959 -178.7603 143.4223 -99.3232 21.5952 -44.5234 72.7311 -166.3505 -1.8632 178.7374 -174.1574 6.4432 80.9768 -155.7775 -35.5373 -108.4459 14.7998 135.04 -4.8314 175.3771 -175.4535 4.755 -84.0088 153.0401 35.9269 40.1254 -82.8257 160.0611 141.2465 -103.5778 27.7347 14.5199 129.6956 -98.9919 -98.481 16.6947 148.0072 -139.9676 -26.3916 105.0168 -14.5026 99.0733 -129.5182 99.7619 -146.6621 -15.2537 -70.6376 49.9119 170.0536 -172.1057 -51.5562 68.5855 54.5154 175.0648 -64.7934 65.3137 -175.7974 -54.305 166.6984 -74.4126 47.0798 -60.8648 58.0241 179.5165 -66.2488 53.925 174.7998 -167.2875 -47.1137 73.7611 60.3621 -179.4641 -58.5893 70.6917 -169.5215 -49.9583 171.7555 -68.4577 51.1056 -55.0369 64.7499 -175.6869 110.672 -12.0089 -133.2588 -69.9168 167.4024 46.1525 -66.0034 55.8049 176.0737 57.0344 178.8427 -60.8885 176.2715 -61.9202 58.3486 -21.547 100.2983 -141.4393 158.2499 -79.9048 38.3576 -159.5306 76.1601 -39.4159 77.0621 -47.2472 -162.8232 -41.8175 -166.1268 78.2972 176.6094 -1.9688 -57.8567 123.565 57.1723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 306.2324999999998 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114596 0.000000 6.767080 3.981799 0.000000 9.711155 5.819355 3.691120 0.000000 10.834428 6.211631 4.958561 2.271674 0.000000 3.716575 2.317936 3.972284 6.172948 7.298576 0.000000 7.038129 2.753586 2.319098 3.088159 3.797055 3.552003 0.000000 8.560947 5.082662 2.710684 4.438693 4.538740 6.064814 3.563750 0.000000 2.377892 2.894074 5.064686 7.598180 8.603767 1.484658 4.827493 6.921795 0.000000 1.823871 4.359097 6.199701 8.623903 9.833250 2.539945 6.090194 8.292076 1.547886 0.000000 1.823833 3.721939 5.031654 8.134491 9.194855 2.539908 5.426275 6.737142 1.547857 2.236425 0.000000 2.750115 5.004940 7.422981 9.474495 10.565631 3.508698 6.941933 9.457710 2.602657 1.510241 3.572751 0.000000 2.764116 5.154795 6.101002 8.388123 9.894863 2.926449 6.266894 8.496601 2.605518 1.511404 3.019464 2.475192 0.000000 2.764235 4.420214 4.393133 7.691270 9.017361 2.926533 5.369220 6.345473 2.605656 3.019675 1.511513 4.522230 3.055454 0.000000 2.750136 3.775782 5.253773 8.519011 9.282741 3.508625 5.671255 6.361071 2.602631 3.572793 1.510277 4.687756 4.522060 2.475191 0.000000 4.854306 1.229407 3.443016 5.287940 6.111506 1.389740 2.399441 5.170468 2.521917 3.822822 3.463531 4.602218 4.308241 3.871057 3.961403 0.000000 6.105002 2.425379 2.864751 3.865745 4.942730 2.419984 1.443815 4.791477 3.838034 4.918662 4.688429 5.693136 5.012050 4.701002 5.270204 1.522501 0.000000 6.924653 3.238662 4.251164 4.059390 4.989839 3.263491 2.447955 6.005841 4.614679 5.471146 5.762283 5.895873 5.532429 5.922556 6.451043 2.507242 1.520704 0.000000 7.270819 3.546505 1.229325 3.066649 3.929569 4.140384 1.387717 2.390438 5.308461 6.578639 5.527545 7.643797 6.652891 5.184278 5.635145 3.221502 2.479328 3.709755 0.000000 8.532798 4.479651 2.425183 3.185497 3.250987 5.534588 2.423242 1.463521 6.603326 7.963135 6.744568 8.998569 8.135573 6.457734 6.588379 4.474204 3.799582 4.808096 1.526793 0.000000 9.796760 5.769814 3.256780 2.388309 2.416468 6.623580 3.294292 2.438504 7.831038 9.096587 8.033284 10.115422 9.092517 7.601954 8.008884 5.603727 4.603174 5.343208 2.536590 1.529033 0.000000 10.107603 5.815590 3.906731 1.355808 1.224300 6.632453 3.170520 3.778871 7.965936 9.157135 8.438069 10.014706 9.111095 8.107218 8.589143 5.558659 4.324744 4.637000 3.020600 2.500788 1.509846 0.000000 2.826666 2.611576 5.611266 7.962227 8.702947 2.131009 5.028560 7.159447 1.101070 2.215653 2.227222 2.715890 3.525510 3.535592 2.735657 2.679927 4.150291 4.776939 5.648737 6.805222 8.103525 8.197673 0.000000 3.029602 6.083854 8.291797 10.381065 11.569815 4.464101 7.945609 10.407080 3.540250 2.174826 4.248323 1.096494 2.726963 5.062911 5.396220 5.636830 6.665508 6.843522 8.599216 9.986768 11.079294 10.984749 3.737626 0.000000 2.920232 4.906251 7.793859 9.879611 10.761937 3.891264 7.164518 9.589540 2.801239 2.175727 3.750539 1.096624 3.448250 4.964077 4.556876 4.774920 6.026116 6.229372 7.907047 9.160761 10.365358 10.292174 2.484690 1.767641 0.000000 3.729617 4.920790 7.378778 9.019938 10.111127 3.450420 6.649632 9.482956 2.976969 2.156946 4.227976 1.096290 2.750809 5.062991 5.377670 4.419003 5.321150 5.262270 7.496508 8.863057 9.879830 9.620661 3.060568 1.767524 1.759849 0.000000 3.105325 6.185845 7.154091 9.371634 10.929578 3.996236 7.341430 9.573255 3.536699 2.151646 3.851652 2.622252 1.099181 3.892557 5.316814 5.370466 6.055638 6.461116 7.735685 9.224961 10.155379 10.146606 4.343440 2.408140 3.654327 2.956155 0.000000 3.736740 5.017940 5.882284 7.731874 9.294493 2.758277 5.824097 8.382783 2.940078 2.165539 3.700839 2.811348 1.096092 3.675202 5.175185 4.027840 4.471807 4.775971 6.340513 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2.910628 4.726087 5.751220 10.862324 9.427689 3.539512 6.541445 8.013519 2.603468 1.534106 3.638028 0.000000 2.882283 5.105496 3.880188 9.279908 8.185270 2.941371 5.429967 5.963533 2.634079 1.537721 3.362626 2.539347 0.000000 2.887108 4.469764 3.781101 8.270343 6.699232 2.976082 4.447394 4.383393 2.635198 3.359811 1.536113 4.814799 3.708506 0.000000 2.912138 3.870829 5.676016 9.827732 7.880179 3.580088 5.573906 6.662971 2.607695 3.634400 1.533467 4.511097 4.815281 2.542072 0.000000 4.983877 1.268120 3.359186 7.006295 5.231238 1.381004 2.509555 5.499344 2.494164 3.784003 3.527064 4.474115 4.263155 3.900168 4.058210 0.000000 6.252201 2.486489 2.877176 5.624389 4.036687 2.459758 1.486634 4.998589 3.855014 4.949792 4.806984 5.680878 5.017019 4.789100 5.443713 1.562962 0.000000 7.525202 2.831747 4.314786 5.693027 4.043378 3.777854 2.475816 6.183717 5.036657 6.201213 6.016390 6.712107 6.407548 6.120917 6.386133 2.553284 1.533553 0.000000 6.215795 4.376555 1.283310 4.491720 3.320682 3.222269 1.367713 2.507790 4.473698 5.347320 4.819992 6.550611 4.950946 4.023798 5.732775 3.267512 2.508417 3.743107 0.000000 7.144548 5.649410 2.469359 3.798220 2.928393 4.615680 2.496452 1.470566 5.712581 6.582619 5.716632 7.901206 6.131489 4.597274 6.518340 4.663235 3.905445 4.903746 1.559088 0.000000 8.577254 6.650626 3.397065 2.404180 2.479778 5.784567 3.232220 2.463158 7.020022 7.838870 7.190394 9.068954 7.255408 6.128122 8.000049 5.663286 4.553909 5.252737 2.564845 1.554257 0.000000 9.393388 6.588474 4.318187 1.391377 1.258172 6.248251 3.290243 3.802521 7.561371 8.564110 7.831754 9.685423 8.158911 6.926472 8.444942 5.785811 4.513255 4.762330 3.250804 2.572734 1.512500 0.000000 3.058859 2.460302 4.877341 9.389557 7.596430 2.066706 4.846246 6.870921 1.104638 2.201665 2.186631 2.610800 3.500677 3.480861 2.581051 2.559236 4.086624 4.993587 5.194906 6.473904 7.737156 8.106805 0.000000 3.205660 5.823645 6.402936 11.645793 10.327258 4.485305 7.445707 8.603435 3.558374 2.189846 4.389412 1.105453 2.761432 5.467984 5.319592 5.508081 6.633892 7.710108 7.322810 8.629770 9.781520 10.498786 3.677443 0.000000 3.020754 4.651243 6.455783 11.412137 9.810260 3.944917 6.957262 8.619051 2.809506 2.189985 3.665641 1.103007 3.503159 5.055476 4.167053 4.690619 6.060620 6.955366 7.111312 8.441881 9.668720 10.189794 2.427534 1.788558 0.000000 3.889285 4.461971 5.603570 10.503498 9.137909 3.446529 6.268161 8.103935 2.924072 2.176833 4.268195 1.108390 2.826386 5.357494 5.141580 4.180238 5.230848 6.139865 6.389897 7.842349 8.874910 9.395901 2.833737 1.789800 1.794466 0.000000 3.098146 6.142896 4.802276 10.200614 9.211464 4.034097 6.499372 6.708592 3.560101 2.174473 4.102747 2.790262 1.104353 4.455800 5.518054 5.350749 6.101121 7.478974 5.936454 7.032649 8.130031 9.116937 4.342622 2.556227 3.777664 3.211615 0.000000 3.879877 4.963492 3.654472 8.881751 7.901467 2.897216 5.153320 6.080576 3.018141 2.188800 4.090834 2.782972 1.108102 4.425448 5.486238 4.040165 4.569307 5.884637 4.762965 6.075125 7.023589 7.845254 3.754610 3.071183 3.819101 2.616709 1.788785 0.000000 3.041809 5.242312 3.197302 8.611161 7.585154 2.926732 4.978210 4.968068 2.843709 2.211593 3.203558 3.515517 1.103201 3.078207 4.734780 4.275435 4.871023 6.360636 4.282890 5.290557 6.461759 7.478576 3.887497 3.794747 4.371790 3.833276 1.779280 1.793347 0.000000 3.114919 5.428994 4.692193 8.939405 7.400145 4.069809 5.388703 4.774170 3.565771 4.109252 2.175202 5.527342 4.463515 1.104813 2.792447 4.960361 5.845027 7.142854 4.890999 5.204155 6.750097 7.603482 4.324968 6.068735 5.688935 6.202409 5.033961 5.304622 3.795477 0.000000 3.039352 4.875536 3.123754 7.970959 6.652985 2.940976 4.351842 3.859994 2.836703 3.193814 2.205943 4.725903 3.071631 1.102532 3.514223 4.056363 4.727037 6.184661 3.652936 4.257637 5.720167 6.692052 3.869507 5.262959 5.197252 5.200939 3.783291 3.766847 2.221610 1.785000 0.000000 3.879656 4.046217 3.504381 7.428707 5.731823 2.926706 3.676692 3.896462 3.004307 4.074925 2.180518 5.471534 4.415356 1.108850 2.782702 3.498967 4.214654 5.446916 3.395004 3.863935 5.401372 6.057155 3.714396 6.246502 5.672054 5.858337 5.290251 4.937655 3.765948 1.792834 1.793416 0.000000 3.208947 4.913332 6.317539 10.355422 8.430978 4.530697 6.315785 6.908078 3.564384 4.387869 2.190760 5.319859 5.470578 2.771494 1.105693 5.063512 6.366631 7.334578 6.349375 6.928992 8.454875 8.965441 3.649712 6.002353 4.967397 6.061964 6.059624 6.261659 5.274802 2.565843 3.801647 3.085509 0.000000 3.889095 3.281295 5.506774 9.155095 7.094321 3.494221 4.975647 6.414590 2.924397 4.260600 2.174905 5.136621 5.356420 2.828668 1.107850 3.612143 4.905325 5.689360 5.327575 6.067737 7.495117 7.773827 2.793831 6.057044 4.813603 5.582331 6.193065 5.873222 5.209260 3.210497 3.832586 2.615484 1.793759 0.000000 3.021519 3.969044 6.398665 10.637991 8.655653 3.968607 6.248544 7.650071 2.807710 3.658294 2.188882 4.163197 5.051682 3.504570 1.103014 4.374477 5.879886 6.701750 6.522787 7.442822 8.885046 9.269002 2.396241 4.965295 3.575995 4.814182 5.676552 5.681087 5.202261 3.783347 4.367324 3.814118 1.789292 1.789491 0.000000 4.084100 3.230676 1.920963 6.957417 5.621625 1.034840 2.799787 4.343786 2.170330 2.835071 3.053016 3.969264 2.648699 2.990532 4.259578 2.065152 2.518638 4.013391 2.582551 3.983580 5.108228 5.756788 3.003727 4.759301 4.581778 3.861886 3.738526 2.518164 2.371867 4.074072 2.598594 2.970633 5.085827 4.224971 4.779463 0.000000 6.326026 3.231946 2.588640 5.744436 4.551335 2.610065 2.093334 5.080151 4.032263 4.809706 5.151514 5.466495 4.602015 5.131329 6.019254 2.169058 1.108069 2.187362 2.636933 4.127490 4.626262 4.765587 4.381838 6.315044 6.016681 4.902486 5.626510 3.960643 4.519323 6.214776 4.844924 4.734628 6.954754 5.644423 6.416106 2.381049 0.000000 7.673895 2.672749 4.896834 5.953262 4.012105 4.117765 2.788076 6.442468 5.222213 6.559309 6.010117 7.103373 6.954361 6.133621 6.122715 2.781539 2.183484 1.103337 4.150456 5.131240 5.580804 4.958872 5.063515 8.155881 7.199950 6.637440 8.046492 6.568979 6.870958 7.080078 6.380628 5.353521 7.020402 5.287367 6.440432 4.507729 3.104995 0.000000 8.413786 3.924150 4.536361 4.908192 3.541467 4.618657 2.705908 6.203986 5.966737 7.057445 6.913663 7.611213 7.082332 6.851213 7.357249 3.519383 2.183347 1.104404 3.869183 4.842953 4.856328 4.174949 6.021588 8.563844 7.937357 6.995500 8.134964 6.483969 6.958658 7.858142 6.814873 6.129637 8.265759 6.647405 7.739474 4.658204 2.549147 1.804553 0.000000 7.655461 2.858738 4.960220 6.642817 5.114099 4.005740 3.430315 7.098414 5.137023 6.184304 6.308783 6.441684 6.472023 6.645373 6.660191 2.800004 2.172438 1.101984 4.605718 5.886087 6.241627 5.789614 4.929190 7.428033 6.641488 5.744202 7.497870 5.859623 6.609796 7.698505 6.707159 6.096506 7.681686 6.040496 6.804385 4.363412 2.514233 1.771685 1.794432 0.000000 7.300773 3.854828 3.229086 4.042574 2.052163 3.922251 1.030042 3.996365 5.193824 6.430848 5.587733 7.442988 6.422459 5.055233 6.033514 3.193582 2.174948 2.577974 2.062116 2.602799 3.112982 2.766255 5.550735 8.382708 7.777425 7.177998 7.495228 6.176566 5.942384 5.902409 5.087118 4.138505 6.711570 5.290389 6.734797 3.784616 2.928242 2.589102 2.615205 3.660540 0.000000 7.307466 5.534108 3.271254 3.981689 2.645985 4.857576 2.645466 2.103586 5.862009 6.918992 5.696702 8.244790 6.689782 4.577144 6.253272 4.739860 4.115485 4.943967 2.181761 1.105667 2.164120 2.670672 6.520561 9.044350 8.658240 8.241444 7.631299 6.723221 5.871108 5.088844 4.494751 3.665733 6.591456 5.672636 7.212082 4.427037 4.601110 4.928732 4.950065 5.987648 2.416375 0.000000 8.679898 6.881461 3.223084 2.654276 3.192254 5.829374 3.502811 2.873827 7.114899 7.765279 7.458244 8.922335 7.014060 6.474187 8.417879 5.794107 4.594802 5.340003 2.735533 2.214321 1.106777 2.148299 7.866343 9.567482 9.617775 8.648504 7.832635 6.658284 6.271762 7.169931 5.914389 5.879847 8.943423 7.997755 9.246016 5.047042 4.402242 5.868546 4.873384 6.219197 3.614553 3.090251 0.000000 9.186489 7.624406 4.214045 2.636751 3.171857 6.684529 4.251825 2.521012 7.834766 8.607705 7.844169 9.908007 7.970506 6.641829 8.640629 6.650189 5.620830 6.328621 3.482094 2.158338 1.105813 2.137712 8.603258 10.576682 10.517529 9.783538 8.781411 7.820364 7.090871 7.120534 6.218119 5.938031 8.982199 8.162372 9.586794 5.977278 5.701848 6.593773 5.923360 7.333651 4.074750 2.587572 1.766352 0.000000 6.351553 6.453591 3.200821 5.656243 4.858311 5.016739 4.050038 1.026586 5.664937 6.318866 5.174004 7.807788 5.845749 3.726935 6.028367 5.511564 5.282960 6.514971 2.948026 2.095288 3.343142 4.534630 6.580404 8.394334 8.334010 8.029080 6.565984 6.141050 4.818858 3.946387 3.328841 3.269875 6.146159 5.831093 7.063678 4.374153 5.486909 6.654751 6.681618 7.416632 4.318933 2.308737 3.863693 3.366092 0.000000 6.625126 6.654107 2.411040 5.248088 4.929876 4.939728 3.947861 1.029667 5.788915 6.191835 5.691121 7.590488 5.368235 4.429669 6.818511 5.514981 5.028512 6.323300 2.595528 2.076480 2.870290 4.309003 6.770916 8.088926 8.299109 7.657064 6.033072 5.436378 4.364933 4.888649 3.682300 4.159002 7.120942 6.698497 7.746508 4.053537 4.895061 6.733596 6.352594 7.140641 4.431315 2.954405 2.887649 3.029025 1.684759 0.000000 11.272388 7.972775 6.121850 0.996321 2.390145 7.941044 4.926503 5.677100 9.307823 10.333403 9.681764 11.348998 9.928449 8.851954 10.215955 7.297445 5.892933 5.703117 5.113706 4.531411 3.274666 1.966645 9.753979 12.182516 11.839553 10.947746 10.888261 9.502011 9.315039 9.540095 8.639967 7.952183 10.769958 9.465276 10.986205 7.505872 6.104534 5.865400 4.842877 6.626400 4.278797 4.553885 3.575879 3.548931 6.436234 6.141417 0.000000 0.4579126 0.1312852 0.1193592 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 15056 LenP2D= 46181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.89D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1409.69780703228 -1409.57851745338 0.119289578903 -1410.10451634897 -0.525998895593 -1409.96241893142 0.142097417548 -1410.26660740954 -0.304188478118 -1410.32849206098 -0.061884651443 -1410.32893771984 -0.000445658857 -1410.32956488024 -0.000627160404 -1410.32959998016 -0.000035099922 -1410.32958204764 0.000017932523 -1410.32958086223 0.000001185410 -1410.32958270987 -0.000001847643 -1410.32958285146 -0.000000141590 -1410.32958290430 -0.000000052838 -1410.32958290891 -0.000000004604 -1410.32958290897 -0.000000000064 -1410.32958290910 -0.000000000129 -1410.32958290903 0.000000000070 -1410.32958291 18 1.406085477775e+03 -7.532260260844e+03 2.605102077274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16804668e-01 -1.56772805e+00 -1.10946395e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.063042739 0.025987139 -0.001596559 -0.001244359 0.014799590 0.046829163 0.027758081 0.017408465 -0.040699736 0.013927925 -0.003413185 -0.028168980 -0.021396848 -0.025156518 0.032507059 0.004554576 -0.002360745 0.023998195 -0.007949519 0.006371873 -0.010403428 -0.012333335 0.012179565 0.009670534 -0.027929518 -0.012655841 -0.029872640 0.007036371 -0.030068096 0.006740519 -0.017834419 0.027239471 0.017829663 -0.001202658 -0.013141577 0.009358709 0.003621473 -0.012080714 -0.016622765 -0.019159002 0.014370847 -0.015647677 -0.006905213 0.004839454 0.013532621 0.020501129 -0.007920015 -0.045065714 -0.003823505 -0.002808889 -0.001410365 -0.001610182 -0.008169803 0.002507781 -0.019316319 -0.042448157 0.042826465 0.004579377 0.017980218 -0.006155931 -0.009416501 -0.007649153 -0.009804157 0.001381063 0.031378945 -0.003579155 -0.001181585 0.002582521 -0.000107550 0.004590526 0.000331673 -0.003673368 0.000520348 0.003177347 0.004316819 -0.003463655 -0.007731919 -0.001532470 0.005363631 -0.002330257 0.001676837 -0.005784852 -0.008379549 -0.000887992 -0.003682542 0.007934405 0.000794504 0.005284162 -0.001384469 -0.000975745 -0.001111173 -0.005101772 -0.002626246 -0.004138551 0.004099735 0.003004786 0.002616700 0.004712559 -0.003399841 -0.007175496 0.000874555 -0.000569206 0.003354896 -0.002240970 0.004051223 0.003721290 0.001567089 -0.004987984 -0.000401389 0.003289634 -0.005802530 0.000010906 -0.000730977 0.006731761 -0.004270337 -0.001789929 -0.004113454 0.004339683 -0.003361714 -0.001594082 -0.000814680 -0.000088956 0.004747454 -0.002716824 -0.001832264 0.005742433 0.006386368 0.003812142 -0.004417440 0.000635192 0.002497417 0.006605914 0.005350116 0.005483018 0.007852026 -0.001372914 0.001799624 -0.009650535 -0.002341176 -0.011871815 0.002041081 0.063042739 0.014523193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.39387047586 -1410.39389234007 -0.000021864212 -1410.39389205166 0.000000288417 -1410.39389249063 -0.000000438974 -1410.39389251631 -0.000000025674 -1410.39389252839 -0.000000012081 -1410.39389252876 -0.000000000378 -1410.39389252887 -0.000000000107 -1410.39389252886 0.000000000008 -1410.39389253 9 1.404437016370e+03 -7.541548825124e+03 2.611047240912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.052789 -18.838422 -18.798307 -18.756324 -18.733658 -14.043040 -14.016588 -13.990549 -10.069477 -10.014931 -9.997173 -9.966323 -9.959358 -9.941654 -9.939265 -9.939180 -9.938718 -9.896483 -9.888214 -9.887077 -9.885011 -9.881036 -7.653660 -5.675862 -5.673741 -5.662829 -1.047290 -0.967514 -0.964324 -0.944298 -0.861887 -0.844876 -0.827337 -0.768412 -0.731539 -0.709987 -0.708238 -0.637516 -0.634791 -0.623846 -0.619182 -0.615666 -0.584450 -0.566800 -0.540419 -0.523128 -0.500927 -0.493210 -0.492715 -0.478991 -0.458145 -0.448810 -0.442226 -0.437991 -0.430398 -0.419436 -0.415540 -0.403377 -0.400292 -0.386204 -0.380197 -0.374213 -0.370809 -0.363826 -0.359105 -0.353545 -0.352605 -0.347552 -0.344225 -0.343666 -0.340167 -0.337788 -0.335617 -0.332206 -0.323622 -0.318710 -0.305208 -0.300739 -0.299557 -0.288110 -0.266625 -0.260709 -0.247557 -0.243182 -0.231073 -0.211761 -0.202010 -0.199364 -0.176630 -0.081186 -0.048777 -0.034925 -0.013526 0.015206 0.023408 0.034148 0.070489 0.075789 0.083822 0.088258 0.099471 0.103453 0.106522 0.111121 0.113054 0.118133 0.120289 0.127025 0.130964 0.134069 0.138298 0.143378 0.145906 0.148513 0.152887 0.160526 0.165234 0.167129 0.169369 0.174597 0.179637 0.183764 0.185657 0.190017 0.193321 0.196225 0.199964 0.203003 0.207492 0.213817 0.220553 0.225003 0.229561 0.231217 0.243894 0.249025 0.255309 0.267977 0.270954 0.272773 0.280347 0.289958 0.294049 0.300687 0.307963 0.314906 0.318517 0.322176 0.334930 0.337321 0.344383 0.349885 0.352749 0.360197 0.366583 0.375245 0.376563 0.384303 0.387843 0.399089 0.403832 0.408762 0.416438 0.425184 0.444011 0.448083 0.460365 0.467986 0.470474 0.486427 0.490662 0.498026 0.501669 0.505854 0.508950 0.522531 0.529117 0.536845 0.539558 0.560195 0.575144 0.589410 0.597242 0.606886 0.615364 0.630118 0.638058 0.656673 0.659881 0.681667 0.683349 0.704671 0.714881 0.723612 0.727464 0.748278 0.759805 0.773096 0.798734 0.809322 0.825154 0.853939 0.860767 0.870496 0.877155 0.883176 0.907236 0.915510 0.919815 0.937242 0.945801 0.954024 0.959368 0.965633 0.969994 0.982539 0.991730 1.014790 1.021295 1.025879 1.057354 1.062837 1.074957 1.077639 1.089469 1.095631 1.107345 1.112708 1.117012 1.127416 1.135508 1.140897 1.152878 1.163049 1.166259 1.210083 1.231397 1.248205 1.267899 1.286796 1.310268 1.335763 1.352889 1.385353 1.406798 1.447275 1.523553 1.548341 1.580608 1.679922 1.703822 1.765562 5.186006 5.201499 5.254977 7.468826 22.334537 22.420849 22.457155 22.474538 22.526370 22.570760 22.584091 22.631128 22.634044 22.644197 22.647306 22.663078 22.673471 22.695885 31.470085 31.496336 31.541273 41.426167 41.501047 41.558368 41.568625 191.709403 121.096121 29.115860 29.117189 29.117616 29.117623 22.044492 22.044058 22.049106 15.958306 15.957013 15.957231 15.958881 15.958178 15.960441 15.954800 15.960543 15.957588 15.956087 15.956064 15.955932 15.956182 15.956080 18.392894 17.455778 17.457557 17.472853 2.510388 2.549878 2.692648 2.480850 2.147779 1.999942 1.782194 1.579230 1.600670 1.584933 1.382875 1.481780 1.661056 1.354511 1.836656 1.382825 1.779930 1.769371 1.678567 1.613853 1.443944 1.422474 1.312125 1.572288 1.913414 1.439632 1.423779 1.583349 1.440181 1.615449 1.045658 1.172898 1.640028 1.515478 1.021666 1.889164 1.138359 1.685279 2.136083 1.147545 1.385595 1.188169 1.511669 1.368513 1.277360 1.037295 1.348151 1.397402 1.307291 1.481990 2.390297 1.295861 1.271351 1.454152 2.425217 1.635923 1.988490 1.890643 2.328427 1.976008 1.839870 2.229691 1.875940 2.258407 2.104835 2.046663 2.030716 1.585398 2.007944 1.266759 1.215761 1.523562 1.323959 1.195027 1.377130 1.280951 1.568742 1.356139 1.210491 1.228321 1.352939 1.421033 1.285184 1.287318 1.670715 1.570729 1.516959 1.351711 1.718449 1.468057 1.337993 1.131131 1.372933 1.154929 1.214517 1.135353 1.446333 1.350087 1.603889 1.382991 1.457177 1.316556 1.081487 1.512930 1.783807 1.323482 1.551800 1.773297 1.467310 1.566663 1.519024 1.609888 1.540110 1.670815 1.551809 1.608121 1.399869 1.739351 1.684375 1.705098 1.616768 1.774720 1.624546 1.512367 1.558670 1.820813 2.080037 2.186544 2.139221 1.984552 1.981580 2.270385 2.098598 2.264887 2.229639 2.681582 2.520545 2.335649 2.576037 2.830090 2.169045 2.433591 2.400772 2.159719 2.582301 2.425126 2.348890 2.394669 2.343822 2.881269 2.114820 2.097842 2.000086 2.241362 2.147093 2.303352 2.272692 2.291583 2.122073 2.184572 2.076051 2.159708 2.417378 2.128242 2.463927 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74108 1.22730 0.97849 1.00801 1.06753 0.90602 1.79806 1.79412 1.80220 0.21185 0.21261 0.21103 0.68402 0.63090 0.73873 0.60608 0.51731 0.71933 1.13252 0.85920 0.97249 0.85708 1.23175 1.10259 1.04375 0.41529 0.40202 0.24713 1.13248 0.85924 0.96263 0.87889 1.08427 1.19652 1.10703 0.32413 0.44258 0.34350 1.13237 0.85936 0.95602 0.88757 1.05714 1.19893 1.18953 0.27713 0.43200 0.40505 1.13251 0.85921 0.97131 0.86301 1.23120 1.09415 1.05819 0.43957 0.40212 0.22480 1.15917 0.83105 0.82337 0.75109 0.99496 1.09671 1.02289 0.17202 0.36671 0.18071 1.15920 0.83104 0.82732 0.72463 1.04484 1.03250 1.02602 0.30645 0.22912 0.19303 1.15934 0.83110 0.83619 0.78194 1.14084 0.97416 0.95556 0.44273 0.24308 0.20020 1.17437 0.81399 0.72797 0.57869 0.79039 0.87243 0.92433 0.02363 0.04425 0.06535 1.17454 0.81394 0.71359 0.68258 0.84538 0.78029 0.87241 0.10072 0.11466 0.03455 1.17456 0.81393 0.71826 0.66034 0.78350 0.85458 0.85423 0.10461 0.04227 0.09045 1.17426 0.81426 0.72711 0.68484 0.89324 0.88293 0.93020 0.18365 0.14944 0.24229 1.17425 0.81424 0.72489 0.68488 0.91849 0.92431 0.86518 0.21624 0.21925 0.14163 1.17426 0.81424 0.72543 0.68305 0.88095 0.90453 0.91975 0.14029 0.20688 0.22631 1.17426 0.81426 0.72674 0.68724 0.92796 0.92351 0.85690 0.23296 0.22142 0.11469 1.17456 0.81409 0.78981 0.24593 0.87230 0.76646 0.83805 0.07742 0.15431 0.04142 1.17434 0.81405 0.72892 0.61968 0.83316 0.81378 0.95184 0.07317 0.04347 0.15854 1.17421 0.81432 0.72354 0.71203 0.91524 0.90185 0.90566 0.21076 0.20442 0.16800 1.17457 0.81406 0.78900 0.26266 0.83647 0.82937 0.80702 0.07579 0.10852 0.08130 1.17434 0.81411 0.72595 0.61137 0.85589 0.83896 0.90170 0.07324 0.09500 0.16674 1.17425 0.81411 0.72996 0.63617 0.87519 0.92588 0.88908 0.10961 0.19479 0.14826 1.17472 0.81398 0.81367 0.24043 0.78899 0.74505 0.87543 0.07797 0.16062 0.09971 0.51084 0.22582 0.50927 0.27106 0.50994 0.25180 0.50752 0.27887 0.50870 0.25963 0.50784 0.27949 0.51153 0.25512 0.50901 0.26293 0.51176 0.25612 0.50838 0.28581 0.50930 0.27810 0.50664 0.26623 0.50989 0.25377 0.47401 0.14545 0.51072 0.22477 0.50650 0.25097 0.50936 0.27244 0.50781 0.25080 0.47622 0.15683 0.51273 0.23053 0.50313 0.22361 0.49852 0.19890 0.50081 0.21430 0.49345 0.21329 0.47072 0.14469 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 46 47 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.145352 -0.263803 -0.331277 -0.395102 -0.276065 -0.398671 -0.374145 -0.565125 -0.015405 -0.132664 -0.096738 -0.682204 -0.683369 -0.675677 -0.679929 0.225644 -0.210953 -0.730019 0.221256 -0.257307 -0.497308 0.209434 0.263341 0.219671 0.238260 0.213608 0.231667 0.212675 0.233342 0.228063 0.232120 0.205811 0.212603 0.227131 0.236346 0.380540 0.264504 0.242537 0.218193 0.241392 0.366950 0.256735 0.273265 0.302583 0.284884 0.293260 0.384595 0.00000 -1.88658980e+00 -3.37821368e-01 -4.43679407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7952 -0.8587 -1.1277 5.0003 -135.7355 -137.4125 -151.4210 1.3998 -6.0992 7.2512 5.7875 4.1105 -9.8980 1.3998 -6.0992 7.2512 -344.1229 -15.5052 16.8597 -78.5656 -83.2848 30.7392 -50.9268 10.9729 18.3235 15.9599 -8460.6164 -1805.8438 -1509.2324 -290.6902 -325.6878 -262.2337 239.5181 -172.2649 242.2791 -1830.9548 -1787.7701 -594.7227 116.8127 -71.0379 -77.9313 0 -1410.3938925 4.734E-9 2.428E-5 4.3028568,3.0560362,-7.358893,1.0407503,-4.5345802,5.3911209 C01 [X(C14H25N3O4S1)] -1.8865898 -0.3378214 -0.4436794 @ 0.000015646 0.000008123 -0.000005041 -0.000024066 -0.000005825 -0.000020695 0.000021978 0.000005718 -0.000049994 -0.000048716 -0.000016588 -0.000017811 0.000006169 -0.000023320 -0.000021953 -0.000050662 -0.000016359 0.000040822 0.000004947 -0.000032175 -0.000055739 0.000011309 0.000015249 -0.000005618 0.000007922 -0.000056605 -0.000052614 0.000010222 -0.000029395 0.000027599 -0.000010274 0.000041113 0.000027826 -0.000026734 0.000015828 -0.000002938 -0.000021281 0.000014389 0.000014079 0.000000549 -0.000005282 0.000013354 0.000000835 -0.000001881 -0.000020674 0.000006246 0.000016596 -0.000040098 -0.000012427 0.000089575 0.000002914 0.000015197 -0.000040427 -0.000019091 0.000010294 -0.000009046 0.000088658 -0.000004611 -0.000019877 -0.000014712 -0.000012480 -0.000051178 0.000047879 0.000050589 0.000117261 0.000028950 0.000006912 -0.000000590 -0.000005806 -0.000000239 -0.000002711 0.000003543 0.000002079 -0.000007944 0.000003125 0.000006247 -0.000006581 -0.000007097 0.000001966 0.000006054 0.000002100 0.000001530 -0.000002712 -0.000009760 0.000004927 -0.000000836 -0.000002638 0.000010950 -0.000004980 0.000008672 -0.000005268 0.000003807 0.000005788 0.000010800 -0.000012116 -0.000002487 -0.000002796 -0.000013521 0.000013494 0.000000631 -0.000020147 0.000010028 0.000006527 -0.000011019 0.000011766 0.000030613 0.000011513 0.000019285 0.000002284 -0.000007237 -0.000012682 -0.000008223 0.000006108 0.000000365 -0.000005912 0.000002739 -0.000001249 -0.000015068 -0.000006028 -0.000008155 -0.000016007 -0.000010701 0.000027190 0.000005714 0.000006391 -0.000000442 0.000024597 0.000038451 -0.000010028 -0.000023401 0.000007148 -0.000017062 -0.000012117 0.000009074 0.000012173 0.000012371 -0.000004311 0.000009219 0.000010232 0.000004254 -0.000014443 306.2324999999998 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000064763 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H25N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2324999999998 0 1 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8357.inp" -scrdir="/scratch/" chk=000064763-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064763 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000439 0.000076 0.065356 0.025093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.164411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.6706570825 278 640 278 89 89 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 47 47 47 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 0 0 306.2324999999998 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.306046 0.000000 5.548554 4.597948 0.000000 10.693230 7.805924 5.424244 0.000000 9.167468 5.840503 4.540156 2.312678 0.000000 3.808889 2.342558 2.852897 7.493217 5.912126 0.000000 6.510979 3.435825 2.327458 4.549424 2.888000 3.043984 0.000000 6.890396 6.537155 2.800887 4.834925 4.327061 5.097732 3.722801 0.000000 2.522147 2.891530 4.010847 8.847737 7.192737 1.459377 4.391732 5.958375 0.000000 1.953720 4.288953 4.543904 9.785485 8.365767 2.563486 5.521112 6.583551 1.571477 0.000000 1.955899 3.806596 4.493298 9.182948 7.462595 2.595624 4.922655 5.722676 1.578802 2.409516 0.000000 2.910629 4.726087 5.751221 10.862325 9.427689 3.539513 6.541444 8.013519 2.603468 1.534106 3.638028 0.000000 2.882283 5.105497 3.880188 9.279908 8.185270 2.941371 5.429966 5.963532 2.634079 1.537721 3.362626 2.539347 0.000000 2.887107 4.469764 3.781102 8.270343 6.699232 2.976082 4.447394 4.383393 2.635198 3.359811 1.536113 4.814799 3.708506 0.000000 2.912138 3.870829 5.676016 9.827733 7.880179 3.580089 5.573906 6.662971 2.607696 3.634400 1.533467 4.511097 4.815281 2.542071 0.000000 4.983877 1.268121 3.359186 7.006295 5.231238 1.381004 2.509556 5.499345 2.494164 3.784003 3.527065 4.474115 4.263155 3.900168 4.058211 0.000000 6.252201 2.486489 2.877176 5.624390 4.036688 2.459758 1.486634 4.998590 3.855013 4.949792 4.806985 5.680878 5.017019 4.789100 5.443713 1.562962 0.000000 7.525202 2.831747 4.314786 5.693028 4.043378 3.777854 2.475816 6.183717 5.036657 6.201213 6.016390 6.712107 6.407548 6.120917 6.386133 2.553284 1.533553 0.000000 6.215795 4.376555 1.283310 4.491720 3.320681 3.222270 1.367713 2.507790 4.473698 5.347320 4.819993 6.550611 4.950946 4.023799 5.732776 3.267513 2.508417 3.743107 0.000000 7.144548 5.649410 2.469359 3.798220 2.928393 4.615680 2.496452 1.470567 5.712581 6.582619 5.716633 7.901206 6.131489 4.597275 6.518341 4.663235 3.905446 4.903746 1.559088 0.000000 8.577253 6.650627 3.397064 2.404181 2.479778 5.784567 3.232220 2.463158 7.020022 7.838870 7.190394 9.068954 7.255408 6.128122 8.000049 5.663287 4.553909 5.252737 2.564844 1.554256 0.000000 9.393388 6.588475 4.318187 1.391377 1.258171 6.248252 3.290243 3.802522 7.561371 8.564110 7.831755 9.685423 8.158911 6.926472 8.444942 5.785812 4.513255 4.762330 3.250804 2.572734 1.512500 0.000000 3.058860 2.460301 4.877341 9.389557 7.596431 2.066705 4.846246 6.870921 1.104638 2.201666 2.186631 2.610800 3.500677 3.480861 2.581052 2.559236 4.086624 4.993587 5.194907 6.473904 7.737156 8.106805 0.000000 3.205660 5.823644 6.402936 11.645794 10.327258 4.485305 7.445707 8.603435 3.558374 2.189846 4.389413 1.105453 2.761432 5.467984 5.319592 5.508080 6.633892 7.710108 7.322810 8.629771 9.781521 10.498787 3.677443 0.000000 3.020754 4.651243 6.455783 11.412137 9.810260 3.944916 6.957262 8.619051 2.809506 2.189985 3.665641 1.103006 3.503159 5.055476 4.167054 4.690618 6.060620 6.955366 7.111312 8.441881 9.668720 10.189794 2.427534 1.788558 0.000000 3.889286 4.461971 5.603570 10.503498 9.137909 3.446529 6.268160 8.103935 2.924072 2.176833 4.268195 1.108391 2.826386 5.357494 5.141580 4.180237 5.230848 6.139865 6.389897 7.842349 8.874910 9.395901 2.833737 1.789800 1.794465 0.000000 3.098146 6.142896 4.802276 10.200614 9.211463 4.034097 6.499372 6.708591 3.560101 2.174473 4.102748 2.790263 1.104353 4.455800 5.518055 5.350749 6.101121 7.478973 5.936454 7.032649 8.130031 9.116937 4.342623 2.556228 3.777665 3.211616 0.000000 3.879877 4.963492 3.654473 8.881751 7.901466 2.897216 5.153319 6.080576 3.018141 2.188799 4.090834 2.782972 1.108102 4.425448 5.486238 4.040165 4.569307 5.884637 4.762965 6.075125 7.023590 7.845254 3.754610 3.071183 3.819101 2.616709 1.788785 0.000000 3.041808 5.242312 3.197303 8.611161 7.585154 2.926732 4.978209 4.968067 2.843709 2.211593 3.203559 3.515518 1.103201 3.078208 4.734780 4.275435 4.871023 6.360636 4.282890 5.290557 6.461759 7.478576 3.887497 3.794748 4.371790 3.833277 1.779280 1.793347 0.000000 3.114919 5.428995 4.692193 8.939405 7.400145 4.069809 5.388703 4.774171 3.565772 4.109252 2.175203 5.527342 4.463516 1.104814 2.792447 4.960362 5.845028 7.142854 4.890999 5.204155 6.750097 7.603483 4.324969 6.068736 5.688936 6.202410 5.033962 5.304623 3.795478 0.000000 3.039351 4.875535 3.123754 7.970959 6.652985 2.940975 4.351841 3.859994 2.836703 3.193813 2.205943 4.725903 3.071631 1.102532 3.514222 4.056363 4.727037 6.184661 3.652936 4.257637 5.720167 6.692052 3.869507 5.262959 5.197251 5.200939 3.783291 3.766847 2.221610 1.785000 0.000000 3.879655 4.046216 3.504381 7.428707 5.731823 2.926705 3.676692 3.896462 3.004307 4.074925 2.180517 5.471534 4.415355 1.108850 2.782702 3.498967 4.214654 5.446916 3.395004 3.863936 5.401372 6.057155 3.714396 6.246502 5.672054 5.858337 5.290251 4.937654 3.765948 1.792834 1.793415 0.000000 3.208947 4.913331 6.317539 10.355422 8.430978 4.530696 6.315785 6.908078 3.564384 4.387869 2.190759 5.319859 5.470578 2.771493 1.105692 5.063512 6.366631 7.334578 6.349375 6.928992 8.454875 8.965441 3.649713 6.002353 4.967398 6.061964 6.059624 6.261658 5.274802 2.565842 3.801646 3.085509 0.000000 3.889095 3.281295 5.506774 9.155095 7.094320 3.494220 4.975647 6.414590 2.924398 4.260600 2.174904 5.136621 5.356420 2.828667 1.107850 3.612143 4.905324 5.689360 5.327575 6.067737 7.495116 7.773827 2.793832 6.057044 4.813603 5.582331 6.193066 5.873221 5.209260 3.210497 3.832585 2.615484 1.793759 0.000000 3.021520 3.969044 6.398664 10.637991 8.655652 3.968607 6.248544 7.650070 2.807710 3.658293 2.188882 4.163197 5.051682 3.504569 1.103013 4.374477 5.879885 6.701750 6.522787 7.442822 8.885045 9.269001 2.396240 4.965294 3.575995 4.814182 5.676553 5.681086 5.202261 3.783347 4.367323 3.814117 1.789292 1.789491 0.000000 4.084100 3.230676 1.920963 6.957417 5.621625 1.034840 2.799786 4.343786 2.170330 2.835071 3.053016 3.969265 2.648699 2.990532 4.259579 2.065152 2.518639 4.013391 2.582551 3.983580 5.108229 5.756788 3.003727 4.759301 4.581777 3.861886 3.738526 2.518163 2.371867 4.074073 2.598594 2.970632 5.085827 4.224971 4.779462 0.000000 6.326026 3.231947 2.588640 5.744436 4.551334 2.610065 2.093334 5.080151 4.032263 4.809706 5.151514 5.466495 4.602014 5.131329 6.019254 2.169059 1.108069 2.187362 2.636933 4.127490 4.626262 4.765587 4.381838 6.315044 6.016681 4.902486 5.626509 3.960642 4.519323 6.214776 4.844923 4.734628 6.954753 5.644423 6.416106 2.381049 0.000000 7.673895 2.672749 4.896834 5.953262 4.012105 4.117765 2.788076 6.442468 5.222213 6.559309 6.010117 7.103373 6.954361 6.133620 6.122715 2.781539 2.183483 1.103337 4.150456 5.131239 5.580803 4.958872 5.063515 8.155881 7.199950 6.637440 8.046492 6.568979 6.870958 7.080078 6.380628 5.353520 7.020402 5.287367 6.440432 4.507729 3.104995 0.000000 8.413786 3.924150 4.536361 4.908192 3.541467 4.618657 2.705908 6.203986 5.966736 7.057445 6.913663 7.611213 7.082331 6.851213 7.357249 3.519383 2.183347 1.104404 3.869183 4.842952 4.856328 4.174950 6.021588 8.563844 7.937356 6.995499 8.134964 6.483968 6.958658 7.858142 6.814872 6.129637 8.265759 6.647405 7.739474 4.658204 2.549147 1.804552 0.000000 7.655462 2.858739 4.960220 6.642818 5.114099 4.005741 3.430315 7.098414 5.137023 6.184304 6.308783 6.441684 6.472023 6.645373 6.660192 2.800004 2.172438 1.101984 4.605718 5.886087 6.241627 5.789615 4.929190 7.428033 6.641488 5.744202 7.497870 5.859622 6.609796 7.698505 6.707159 6.096507 7.681686 6.040496 6.804385 4.363412 2.514233 1.771685 1.794432 0.000000 7.300774 3.854829 3.229086 4.042574 2.052163 3.922251 1.030043 3.996365 5.193824 6.430848 5.587733 7.442988 6.422459 5.055234 6.033515 3.193583 2.174949 2.577974 2.062116 2.602799 3.112982 2.766255 5.550736 8.382708 7.777425 7.177999 7.495228 6.176566 5.942384 5.902409 5.087119 4.138505 6.711570 5.290389 6.734797 3.784616 2.928243 2.589102 2.615205 3.660540 0.000000 7.307466 5.534108 3.271254 3.981688 2.645985 4.857576 2.645467 2.103586 5.862009 6.918993 5.696703 8.244791 6.689782 4.577145 6.253273 4.739861 4.115486 4.943968 2.181761 1.105667 2.164119 2.670672 6.520561 9.044351 8.658241 8.241444 7.631299 6.723221 5.871108 5.088845 4.494752 3.665733 6.591456 5.672636 7.212082 4.427037 4.601110 4.928732 4.950065 5.987649 2.416374 0.000000 8.679897 6.881461 3.223083 2.654276 3.192253 5.829374 3.502811 2.873826 7.114899 7.765278 7.458244 8.922335 7.014059 6.474187 8.417879 5.794107 4.594803 5.340003 2.735532 2.214320 1.106777 2.148300 7.866343 9.567482 9.617775 8.648504 7.832635 6.658283 6.271762 7.169931 5.914389 5.879847 8.943422 7.997754 9.246015 5.047041 4.402242 5.868546 4.873384 6.219197 3.614552 3.090251 0.000000 9.186489 7.624407 4.214045 2.636751 3.171857 6.684529 4.251825 2.521012 7.834766 8.607705 7.844169 9.908008 7.970506 6.641829 8.640629 6.650190 5.620831 6.328622 3.482094 2.158337 1.105814 2.137712 8.603258 10.576682 10.517529 9.783538 8.781411 7.820364 7.090871 7.120534 6.218119 5.938031 8.982199 8.162372 9.586794 5.977278 5.701847 6.593772 5.923361 7.333652 4.074750 2.587572 1.766352 0.000000 6.351552 6.453591 3.200820 5.656243 4.858310 5.016738 4.050037 1.026586 5.664936 6.318865 5.174004 7.807788 5.845748 3.726935 6.028367 5.511564 5.282960 6.514970 2.948026 2.095288 3.343142 4.534630 6.580404 8.394334 8.334010 8.029080 6.565984 6.141050 4.818857 3.946388 3.328841 3.269875 6.146159 5.831092 7.063678 4.374153 5.486908 6.654750 6.681617 7.416631 4.318933 2.308737 3.863692 3.366092 0.000000 6.625125 6.654106 2.411039 5.248088 4.929875 4.939728 3.947860 1.029666 5.788915 6.191834 5.691121 7.590488 5.368234 4.429669 6.818511 5.514981 5.028512 6.323299 2.595527 2.076480 2.870290 4.309002 6.770916 8.088926 8.299108 7.657064 6.033072 5.436378 4.364932 4.888649 3.682300 4.159001 7.120942 6.698497 7.746507 4.053537 4.895060 6.733595 6.352594 7.140641 4.431315 2.954405 2.887648 3.029025 1.684759 0.000000 11.272388 7.972775 6.121850 0.996321 2.390145 7.941044 4.926503 5.677100 9.307822 10.333403 9.681764 11.348998 9.928449 8.851954 10.215955 7.297445 5.892933 5.703116 5.113706 4.531411 3.274666 1.966645 9.753978 12.182516 11.839553 10.947746 10.888260 9.502010 9.315039 9.540095 8.639967 7.952183 10.769958 9.465275 10.986204 7.505872 6.104534 5.865399 4.842877 6.626400 4.278797 4.553885 3.575879 3.548931 6.436234 6.141417 0.000000 C14H25N3O4S 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 0 0 306.2324999999998 AuxInfo=1/0/N:18,12,13,14,15,21,17,20,22,16,19,9,10,11,8,7,6,4,5,2,3,1/E:(2,3,4,5)(13,14)/CRV:9.3,10.3,11.3,19.1,20.1,21.1/rA:47SO1O1OO1NNNCCCCCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s1s9;s10;s10;s11;s11;s2s6;s7s16;s17;s3s7;s8s19;s20;s4s5s21;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s17;s18;s18;s18;s7;s20;s21;s21;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4579125 0.1312852 0.1193592 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= 17391 NPrTT= 86441 LenC2= 15056 LenP2D= 46181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.89D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1409.78760523405 -1409.05903011479 0.728575119257 -1407.91760397772 1.141426137076 -1410.12744178830 -2.209837810584 -1410.32129195399 -0.193850165688 -1410.33031028949 -0.009018335504 -1410.39047213649 -0.060161846995 -1410.39342047037 -0.002948333889 -1410.39358203970 -0.000161569325 -1410.39365955730 -0.000077517596 -1410.39366145293 -0.000001895638 -1410.39367753387 -0.000016080934 -1410.39368018203 -0.000002648165 -1410.39393265367 -0.000252471632 -1410.39393307093 -0.000000417264 -1410.39393291876 0.000000152166 -1410.39393318713 -0.000000268366 -1410.39393321640 -0.000000029270 -1410.39393321710 -0.000000000703 -1410.39393321721 -0.000000000111 -1410.39393321736 -0.000000000145 -1410.39393321724 0.000000000116 -1410.39393322 22 1.404436723357e+03 -7.541548556560e+03 2.611047242904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115903. IVT= 254852 IEndB= 254852 NGot= 4160749568 MDV= 3408492346 LenX= 3408492346 LenY= 3408414621 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874838. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.67D+02 5.62D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.14D+02 2.08D+00. 141 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.73D-01 2.97D-02. 141 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.23D-04 6.08D-04. 82 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 9.72D-09 6.52D-06. 7 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 9.34D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 4.75D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.61D-15 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.879 10.996 197.859 3.308 5.329 175.266 349.637 29.097 362.004 5.679 44.336 332.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4018.400S 2017-05-30T10:35:57.000+02:00 -88.05278 -18.83842 -18.79831 -18.75634 -18.73365 -14.04304 -14.01661 -13.99055 -10.06948 -10.01494 -9.99717 -9.96633 -9.95936 -9.94166 -9.93927 -9.93917 -9.93872 -9.89648 -9.88822 -9.88709 -9.88502 -9.88103 -7.65365 -5.67586 -5.67374 -5.66282 -1.04729 -0.96751 -0.96432 -0.94430 -0.86189 -0.84488 -0.82734 -0.76841 -0.73154 -0.70999 -0.70824 -0.63752 -0.63479 -0.62385 -0.61918 -0.61567 -0.58445 -0.56680 -0.54042 -0.52313 -0.50093 -0.49321 -0.49271 -0.47899 -0.45815 -0.44881 -0.44223 -0.43799 -0.43040 -0.41944 -0.41554 -0.40338 -0.40029 -0.38621 -0.38020 -0.37421 -0.37081 -0.36382 -0.35910 -0.35355 -0.35261 -0.34755 -0.34422 -0.34367 -0.34017 -0.33779 -0.33562 -0.33221 -0.32362 -0.31871 -0.30521 -0.30074 -0.29956 -0.28811 -0.26662 -0.26071 -0.24756 -0.24318 -0.23108 -0.21176 -0.20201 -0.19936 -0.17662 -0.08119 -0.04877 -0.03493 -0.01352 0.01520 0.02341 0.03415 0.07048 0.07579 0.08381 0.08826 0.09947 0.10346 0.10652 0.11112 0.11305 0.11813 0.12028 0.12702 0.13096 0.13406 0.13829 0.14337 0.14590 0.14851 0.15289 0.16052 0.16523 0.16711 0.16937 0.17459 0.17963 0.18376 0.18566 0.19001 0.19331 0.19622 0.19997 0.20299 0.20748 0.21382 0.22055 0.22499 0.22956 0.23121 0.24389 0.24901 0.25528 0.26797 0.27096 0.27277 0.28038 0.28996 0.29405 0.30068 0.30797 0.31491 0.31852 0.32218 0.33495 0.33731 0.34437 0.34990 0.35274 0.36020 0.36658 0.37522 0.37655 0.38429 0.38784 0.39908 0.40382 0.40875 0.41643 0.42520 0.44400 0.44808 0.46033 0.46796 0.47047 0.48644 0.49065 0.49801 0.50166 0.50586 0.50893 0.52252 0.52912 0.53685 0.53956 0.56019 0.57514 0.58941 0.59724 0.60689 0.61538 0.63012 0.63808 0.65667 0.65988 0.68166 0.68336 0.70466 0.71486 0.72361 0.72745 0.74829 0.75981 0.77305 0.79871 0.80931 0.82518 0.85395 0.86075 0.87049 0.87714 0.88318 0.90723 0.91551 0.91981 0.93725 0.94580 0.95402 0.95937 0.96561 0.96998 0.98253 0.99173 1.01479 1.02130 1.02589 1.05736 1.06284 1.07495 1.07764 1.08947 1.09563 1.10734 1.11271 1.11702 1.12741 1.13550 1.14090 1.15288 1.16305 1.16627 1.21007 1.23140 1.24821 1.26790 1.28679 1.31027 1.33575 1.35291 1.38536 1.40682 1.44727 1.52356 1.54836 1.58063 1.67992 1.70381 1.76556 5.18600 5.20152 5.25497 7.46883 22.33453 22.42085 22.45715 22.47453 22.52637 22.57076 22.58409 22.63113 22.63404 22.64419 22.64731 22.66308 22.67347 22.69588 31.47008 31.49634 31.54126 41.42616 41.50105 41.55837 41.56862 191.70941 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 46 47 S O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.145468 -0.263887 -0.331262 -0.395106 -0.276052 -0.398868 -0.373921 -0.565123 -0.015184 -0.132801 -0.096840 -0.682255 -0.683464 -0.675713 -0.679972 0.225817 -0.211009 -0.730016 0.221169 -0.257648 -0.497153 0.209433 0.263256 0.219702 0.238293 0.213648 0.231712 0.212719 0.233367 0.228066 0.232141 0.205831 0.212608 0.227123 0.236361 0.380603 0.264516 0.242549 0.218193 0.241399 0.366916 0.256823 0.273248 0.302575 0.284892 0.293253 0.384595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N N C C C C C C C C C C C C C C 0.145468 -0.263887 -0.331262 -0.010511 -0.276052 -0.018265 -0.007004 0.013022 0.248072 -0.132801 -0.096840 -0.010613 -0.005666 -0.009675 -0.003880 0.225817 0.053507 -0.027875 0.221169 -0.000825 0.078670 0.209433 0.00000 1.92304687e+00 -7.33758254e-02 -4.07281867e-01 2.33879283e+02 1.09958701e+01 1.97859027e+02 3.30841633e+00 5.32881168e+00 1.75266444e+02 -3.2208 -0.0013 -0.0013 -0.0009 5.4432 7.2809 15.1526 19.1485 29.9274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9769 19.0770 29.8853 46.8638 57.4098 59.1422 73.0513 90.7467 101.2155 133.1289 147.6360 157.0888 179.1762 185.5904 188.0748 197.7937 205.1262 215.1399 219.0662 233.1185 246.8424 261.2620 275.2205 280.5558 303.7611 306.1452 321.7524 322.4092 333.0058 341.2250 345.0827 368.9259 398.7158 424.8236 439.7713 472.3834 500.0976 517.6055 550.2863 581.5494 590.0173 609.9115 625.4337 648.0166 667.7410 707.0458 720.3339 745.7882 751.2944 799.8255 809.9677 837.8552 862.0939 877.5816 886.1936 920.7034 931.8296 937.8621 964.0624 966.1199 988.3734 992.4892 1001.6973 1010.2321 1030.8832 1076.5275 1082.4187 1099.9796 1124.6819 1134.2800 1136.1486 1140.5650 1155.4771 1164.7696 1189.1830 1214.2555 1218.5705 1229.1379 1236.7802 1245.3609 1266.5097 1295.0298 1304.0196 1310.6131 1326.8631 1350.7058 1352.2988 1372.9484 1378.6029 1379.3489 1391.5258 1395.3139 1396.5034 1430.0925 1447.0053 1453.9616 1457.9388 1458.5272 1464.0940 1465.6202 1472.8873 1473.4826 1479.3838 1485.7472 1508.7386 1523.6147 1579.9710 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