Gaussian 09 GINC-KIMIK2073 CBGUSER 000180410 EM64L-G09RevD.01 5-Oct-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 356.2266999999998 0 1 AuxInfo=1/0/N:24,25,14,15,21,18,16,13,17,23,19,20,22,11,12,10,9,2,8,3,4,5,7,6,1/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,22.1,23.1/rA:47SO1O1OO1OO1O1NNNNCCCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;;s14;s11s14;s2s9s15;s1s13;s3s10s13;s4s5s16;s10;s1s7s12;s6s8s21;s12;s6;s13;s14;s14;s15;s15;s16;s9;s18;s18;s10;s11;s11;s21;s21;s4;s12;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7759.inp" -scrdir="/scratch/" chk=000180410.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 000180410 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 21 21 21 24 24 24 25 25 25 18 22 17 19 20 40 20 23 25 22 23 13 17 32 19 21 35 16 36 37 22 24 41 18 19 26 15 16 27 28 17 29 30 20 31 33 34 23 38 39 42 43 44 45 46 47 1.8136 1.8205 1.2202 1.2172 1.3788 0.9944 1.2041 1.3703 1.4559 1.2129 1.2065 1.476 1.4 1.0229 1.3963 1.4739 1.0206 1.4816 1.019 1.0158 1.3668 1.4802 1.0179 1.5275 1.5471 1.134 1.53 1.5418 1.1117 1.1109 1.5146 1.113 1.1121 1.5274 1.1281 1.1114 1.114 1.523 1.1242 1.1167 1.1117 1.1008 1.105 1.1006 1.0943 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 23 13 13 17 19 19 21 16 16 36 22 22 24 9 9 9 18 18 19 15 15 15 16 16 27 14 14 14 17 17 29 11 11 11 14 14 20 2 2 9 1 1 1 13 13 33 3 3 10 4 4 5 10 10 10 23 23 38 1 1 7 6 6 8 12 12 12 42 42 43 6 6 6 45 45 46 1 4 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 40 25 17 32 32 21 35 35 36 37 37 24 41 41 18 19 26 19 26 26 16 27 28 27 28 28 17 29 30 29 30 30 14 20 31 20 31 31 9 15 15 13 33 34 33 34 34 10 13 13 5 16 16 23 38 39 38 39 39 7 12 12 8 21 21 42 43 44 43 44 44 45 46 47 46 47 47 100.7415 112.861 117.1689 120.3253 115.9437 123.1159 119.9732 122.5475 115.2818 111.6154 110.978 108.0376 120.2968 122.2951 116.4718 111.1152 107.3956 108.373 110.5294 108.9516 110.4493 111.6093 110.0483 109.4662 110.9711 110.0373 104.4663 110.2648 110.3099 110.4063 111.0632 109.6065 105.0781 115.0409 106.5635 107.4826 108.8024 109.9619 108.7978 120.3456 124.9522 114.6985 108.823 108.3315 110.4216 110.9921 112.1177 106.0775 121.7592 123.315 114.8266 120.1923 109.0408 130.7286 109.9704 110.4531 109.8005 109.4477 109.998 107.1276 120.8205 111.5238 127.6356 123.3579 108.17 128.469 110.9205 110.0673 110.8356 109.0623 107.4491 108.4248 107.2335 102.8252 110.5937 111.9643 111.657 112.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 18 18 40 40 25 25 23 23 23 17 17 17 32 32 32 13 13 32 32 21 21 35 35 19 19 19 35 35 35 36 36 36 37 37 37 24 24 41 41 22 22 22 41 41 41 9 9 9 19 19 19 26 26 26 9 9 18 18 26 26 16 16 16 27 27 27 28 28 28 15 15 15 27 27 27 28 28 28 14 14 29 29 30 30 11 11 14 14 31 31 10 10 38 38 39 39 1 1 1 1 1 4 4 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 18 18 18 22 22 20 20 23 23 25 25 25 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 13 33 34 7 12 5 16 8 21 45 46 47 18 19 26 18 19 26 2 15 2 15 3 13 3 13 23 38 39 23 38 39 14 20 31 14 20 31 1 7 1 7 42 43 44 42 43 44 1 33 34 1 33 34 1 33 34 3 10 3 10 3 10 17 29 30 17 29 30 17 29 30 11 20 31 11 20 31 11 20 31 2 9 2 9 2 9 4 5 4 5 4 5 6 8 6 8 6 8 107.829 -131.3968 -15.6325 14.1817 -167.3282 3.6032 -178.414 -12.0365 168.5646 -77.5823 164.2374 44.3778 106.8015 -132.2056 -12.8752 -81.913 39.08 158.4104 -3.8741 176.7941 -174.5126 6.1557 -9.1554 174.3526 -171.5094 11.9985 -112.4019 8.5026 126.4293 51.1832 172.0876 -69.9857 -61.7259 58.944 175.4402 58.847 179.5169 -63.987 176.9451 -4.6923 8.4114 -173.2261 -84.4427 154.7676 34.83 84.7375 -36.0522 -155.9898 68.8003 -50.3237 -168.7567 -50.332 -169.456 72.1109 -171.8684 69.0076 -49.4254 -15.8593 160.5713 105.5019 -78.0675 -133.851 42.5796 -176.8551 -53.8196 61.8792 -53.1901 69.8454 -174.4558 61.0795 -175.885 -60.1861 -168.6186 71.9453 -47.1209 68.2398 -51.1963 -170.2624 -46.8827 -166.3188 74.6151 -8.0676 171.2288 -130.6619 48.6345 113.6732 -67.0304 139.0883 -43.2126 -96.3185 81.3806 23.4735 -158.8274 -57.5972 123.0441 -179.1042 1.5371 63.4532 -115.9055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 282 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= 19701 NPrTT= 99380 LenC2= 15127 LenP2D= 45497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.59D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00061 0.00202 0.00228 0.00274 0.00365 0.00399 0.00521 0.00579 0.00625 0.00833 0.00926 0.01085 0.01173 0.01184 0.01733 0.01858 0.01968 0.02066 0.02376 0.02581 0.02937 0.03270 0.03294 0.03620 0.03681 0.03987 0.04237 0.04399 0.04692 0.04764 0.05089 0.05101 0.05291 0.05408 0.05511 0.05551 0.06481 0.06608 0.06672 0.07230 0.07690 0.07966 0.08672 0.09166 0.09455 0.09755 0.10417 0.10779 0.11595 0.12273 0.12825 0.13683 0.14339 0.15399 0.15775 0.15856 0.15940 0.15975 0.15992 0.16010 0.16017 0.16040 0.16111 0.16289 0.16558 0.17381 0.18086 0.18986 0.20490 0.21242 0.21615 0.22031 0.22113 0.22535 0.23211 0.23793 0.24217 0.24489 0.24811 0.24935 0.25043 0.25130 0.25275 0.25468 0.26105 0.26294 0.26908 0.28383 0.29092 0.29492 0.29735 0.30061 0.30140 0.30401 0.30819 0.30980 0.31204 0.31523 0.31927 0.32215 0.32308 0.32407 0.32453 0.32492 0.32529 0.32619 0.33178 0.33612 0.33740 0.34104 0.34314 0.34417 0.34771 0.35359 0.36322 0.38081 0.42183 0.44104 0.44308 0.44621 0.44688 0.45342 0.45915 0.47280 0.48699 0.49374 0.51704 0.52024 0.78085 0.95803 0.97198 1.00603 1.02032 1.16834 RFO step: Lambda=-2.47247969D-08. 1 2 3 0.00198559 0.00000242 0.00000000 0.00000117 0.00000003 0.00000003 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 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 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 3.56032 3.56946 2.40983 2.40424 2.64365 1.88309 2.36429 2.62711 2.80681 2.38610 2.36082 2.76460 2.60332 1.94310 2.59248 2.77968 1.93400 2.77631 1.93667 1.93256 2.58579 2.78814 1.93000 2.93367 2.92931 2.10011 2.92076 2.96349 2.09244 2.09133 2.89507 2.08810 2.09591 2.88144 2.09060 2.07890 2.08915 2.88952 2.07983 2.09401 2.08745 2.08200 2.08526 2.08212 2.07632 2.08289 1.71380 1.90714 2.03844 2.12997 2.00257 2.14526 2.13039 2.10801 2.02762 1.98409 1.99562 1.98823 2.12553 2.07027 2.08398 1.96459 1.85847 1.89868 1.97893 1.84759 1.91481 2.00316 1.93214 1.87827 1.90168 1.87127 1.87186 1.94359 1.94781 1.90173 1.93513 1.87431 1.85741 1.98801 1.87264 1.92034 1.91890 1.88180 1.87957 2.12325 2.13963 2.02018 1.98193 1.86696 1.84229 1.89615 1.96052 1.91292 2.15153 2.11747 2.01418 2.13242 1.95729 2.19312 1.91906 1.90030 1.93863 1.91606 1.90195 1.88756 2.15256 1.94903 2.18146 2.17155 1.90735 2.20427 1.93998 1.89789 1.91982 1.91153 1.89337 1.90091 1.88278 1.83259 1.92378 1.94433 1.93302 1.94388 1.82678 -2.36478 -0.32830 0.20895 -2.94969 -0.00361 3.11060 -0.15362 2.99396 -1.28776 2.92014 0.82476 1.23595 -2.86853 -0.80599 -2.01396 0.16475 2.22728 -0.06119 3.06318 -3.08556 0.03881 -0.13127 3.01377 -3.06723 0.07780 -2.36916 -0.26935 1.80734 0.57570 2.67552 -1.53098 -1.45869 0.66928 2.70938 0.86571 2.99369 -1.24940 -3.11781 0.00640 0.11300 -3.04597 -1.20557 2.97204 0.89176 1.84612 -0.25945 -2.33974 1.13522 -0.93975 -3.05895 -0.97589 -3.05086 1.11313 -3.07587 1.13235 -0.98685 -0.10785 3.03037 2.06204 -1.08292 -2.15973 0.97849 2.80468 -1.30562 0.74041 -1.31703 0.85585 2.90187 0.72346 2.89634 -1.34082 -3.04826 1.13271 -0.91182 1.05736 -1.04486 -3.08939 -0.96313 -3.06535 1.17331 -0.69697 2.46203 -2.87696 0.28203 1.38373 -1.74047 2.57998 -0.59014 -1.53262 1.58045 0.51330 -2.65682 -0.86408 2.28365 -2.95433 0.19339 1.26457 -1.87089 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 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0.00002 -0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00020 0.00022 0.00029 -0.00047 -0.00034 -0.00002 0.00000 0.00023 0.00009 0.00116 0.00115 0.00121 0.00036 0.00042 0.00039 0.00010 0.00017 0.00014 -0.00027 -0.00037 0.00001 -0.00010 0.00017 0.00036 -0.00009 0.00010 0.00188 0.00188 0.00203 0.00211 0.00211 0.00226 0.00032 0.00036 0.00035 0.00005 0.00009 0.00008 -0.00022 -0.00009 -0.00038 -0.00025 0.00339 0.00364 0.00360 0.00355 0.00380 0.00375 -0.00027 -0.00031 -0.00036 -0.00035 -0.00039 -0.00043 -0.00031 -0.00035 -0.00040 -0.00037 -0.00056 -0.00030 -0.00049 -0.00034 -0.00052 -0.00110 -0.00103 -0.00107 -0.00107 -0.00101 -0.00104 -0.00106 -0.00100 -0.00103 0.00001 -0.00003 -0.00005 -0.00001 -0.00004 -0.00007 -0.00006 -0.00009 -0.00011 0.00095 0.00106 0.00085 0.00096 0.00095 0.00105 -0.00040 -0.00037 -0.00034 -0.00031 -0.00034 -0.00031 -0.00175 -0.00189 -0.00161 -0.00176 -0.00195 -0.00209 -0.00001 -0.00006 0.00002 0.00001 0.00005 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00004 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0.00007 -0.00002 0.00050 0.00053 0.00055 -0.00029 -0.00026 -0.00042 -0.00022 -0.00018 -0.00034 0.00011 0.00009 0.00002 0.00000 0.00013 0.00023 -0.00008 0.00002 -0.00040 -0.00039 -0.00034 -0.00020 -0.00019 -0.00014 -0.00065 -0.00060 -0.00064 0.00001 0.00007 0.00003 -0.00030 -0.00034 0.00033 0.00029 -0.00008 -0.00018 -0.00006 -0.00071 -0.00082 -0.00070 0.00022 0.00021 0.00028 0.00033 0.00031 0.00038 0.00034 0.00033 0.00040 0.00067 0.00058 0.00066 0.00056 0.00073 0.00064 0.00008 0.00012 0.00008 0.00015 0.00018 0.00015 0.00008 0.00012 0.00008 0.00008 0.00005 0.00014 0.00003 0.00000 0.00009 0.00008 0.00005 0.00014 0.00025 0.00027 0.00021 0.00024 0.00025 0.00027 0.00067 0.00070 0.00071 0.00075 0.00062 0.00066 -0.00090 -0.00099 -0.00089 -0.00098 -0.00099 -0.00107 -0.00003 0.00005 0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00003 0.00000 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00013 -0.00010 0.00005 0.00011 0.00009 0.00012 -0.00013 0.00003 0.00006 0.00004 -0.00012 0.00003 0.00012 0.00004 -0.00012 -0.00004 0.00003 -0.00004 0.00007 0.00002 -0.00004 0.00010 0.00004 -0.00002 -0.00001 -0.00006 -0.00007 0.00007 -0.00001 0.00001 0.00005 -0.00008 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00009 -0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00024 -0.00008 -0.00012 0.00017 0.00003 0.00026 0.00002 0.00002 -0.00004 -0.00002 -0.00020 0.00021 -0.00011 -0.00008 0.00016 -0.00002 0.00014 -0.00009 0.00010 -0.00007 0.00000 -0.00002 0.00002 -0.00003 0.00084 0.00085 0.00088 -0.00096 -0.00088 -0.00002 0.00005 0.00030 0.00007 0.00167 0.00168 0.00176 0.00006 0.00016 -0.00003 -0.00011 -0.00001 -0.00020 -0.00015 -0.00029 0.00003 -0.00010 0.00030 0.00059 -0.00017 0.00012 0.00148 0.00150 0.00169 0.00191 0.00193 0.00212 -0.00033 -0.00023 -0.00028 0.00006 0.00016 0.00011 -0.00052 -0.00044 -0.00005 0.00004 0.00331 0.00347 0.00353 0.00283 0.00298 0.00305 -0.00005 -0.00010 -0.00008 -0.00002 -0.00007 -0.00005 0.00003 -0.00002 0.00000 0.00030 0.00002 0.00035 0.00007 0.00040 0.00011 -0.00101 -0.00091 -0.00098 -0.00093 -0.00082 -0.00090 -0.00098 -0.00088 -0.00095 0.00009 0.00003 0.00009 0.00002 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00119 0.00133 0.00107 0.00120 0.00119 0.00133 0.00026 0.00033 0.00037 0.00044 0.00028 0.00034 -0.00265 -0.00288 -0.00250 -0.00274 -0.00293 -0.00317 3.56029 3.56951 2.40986 2.40425 2.64367 1.88309 2.36430 2.62712 2.80685 2.38610 2.36083 2.76460 2.60329 1.94312 2.59252 2.77972 1.93400 2.77624 1.93665 1.93255 2.58578 2.78813 1.92998 2.93361 2.92931 2.10012 2.92074 2.96347 2.09244 2.09134 2.89509 2.08810 2.09593 2.88146 2.09061 2.07890 2.08915 2.88957 2.07979 2.09397 2.08744 2.08199 2.08530 2.08212 2.07632 2.08290 1.71378 1.90713 2.03839 2.13000 2.00255 2.14524 2.13051 2.10791 2.02767 1.98420 1.99571 1.98836 2.12540 2.07030 2.08404 1.96464 1.85835 1.89870 1.97906 1.84763 1.91469 2.00312 1.93217 1.87823 1.90175 1.87128 1.87182 1.94369 1.94786 1.90172 1.93513 1.87424 1.85734 1.98808 1.87263 1.92036 1.91895 1.88172 1.87953 2.12323 2.13965 2.02016 1.98195 1.86700 1.84228 1.89612 1.96049 1.91293 2.15161 2.11742 2.01415 2.13241 1.95729 2.19312 1.91882 1.90022 1.93850 1.91623 1.90197 1.88781 2.15257 1.94905 2.18142 2.17153 1.90715 2.20449 1.93987 1.89780 1.91998 1.91150 1.89352 1.90082 1.88289 1.83252 1.92378 1.94431 1.93304 1.94385 1.82762 -2.36393 -0.32742 0.20799 -2.95056 -0.00363 3.11064 -0.15333 2.99403 -1.28609 2.92181 0.82651 1.23601 -2.86836 -0.80602 -2.01407 0.16474 2.22708 -0.06134 3.06290 -3.08552 0.03872 -0.13096 3.01436 -3.06740 0.07793 -2.36768 -0.26785 1.80902 0.57761 2.67745 -1.52886 -1.45902 0.66905 2.70909 0.86578 2.99385 -1.24929 -3.11833 0.00597 0.11295 -3.04593 -1.20225 2.97550 0.89529 1.84896 -0.25647 -2.33669 1.13517 -0.93985 -3.05902 -0.97591 -3.05093 1.11308 -3.07584 1.13232 -0.98685 -0.10755 3.03039 2.06239 -1.08286 -2.15933 0.97860 2.80367 -1.30653 0.73942 -1.31796 0.85502 2.90098 0.72248 2.89546 -1.34176 -3.04816 1.13273 -0.91173 1.05739 -1.04490 -3.08937 -0.96310 -3.06539 1.17333 -0.69577 2.46336 -2.87590 0.28323 1.38492 -1.73914 2.58024 -0.58981 -1.53225 1.58088 0.51357 -2.65647 -0.86672 2.28077 -2.95684 0.19066 1.26164 -1.87406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.009507 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241598e-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 1 1 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 18 18 21 21 21 24 24 24 25 25 25 18 22 17 19 20 40 20 23 25 22 23 13 17 32 19 21 35 16 36 37 22 24 41 18 19 26 15 16 27 28 17 29 30 20 31 33 34 23 38 39 42 43 44 45 46 47 1.884 1.8889 1.2752 1.2723 1.399 0.9965 1.2511 1.3902 1.4853 1.2627 1.2493 1.463 1.3776 1.0282 1.3719 1.4709 1.0234 1.4692 1.0248 1.0227 1.3683 1.4754 1.0213 1.5524 1.5501 1.1113 1.5456 1.5682 1.1073 1.1067 1.532 1.105 1.1091 1.5248 1.1063 1.1001 1.1055 1.5291 1.1006 1.1081 1.1046 1.1017 1.1035 1.1018 1.0987 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 23 13 13 17 19 19 21 16 16 36 22 22 24 9 9 9 18 18 19 15 15 15 16 16 27 14 14 14 17 17 29 11 11 11 14 14 20 2 2 9 1 1 1 13 13 33 3 3 10 4 4 5 10 10 10 23 23 38 1 1 7 6 6 8 12 12 12 42 42 43 6 6 6 45 45 46 1 4 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 40 25 17 32 32 21 35 35 36 37 37 24 41 41 18 19 26 19 26 26 16 27 28 27 28 28 17 29 30 29 30 30 14 20 31 20 31 31 9 15 15 13 33 34 33 34 34 10 13 13 5 16 16 23 38 39 38 39 39 7 12 12 8 21 21 42 43 44 43 44 44 45 46 47 46 47 47 98.1932 109.2711 116.7941 122.0384 114.7389 122.9142 122.0622 120.7802 116.1742 113.6803 114.3408 113.9173 121.7838 118.6178 119.403 112.5629 106.4825 108.7863 113.3844 105.8589 109.7105 114.7725 110.7033 107.6172 108.9584 107.2158 107.2495 111.3594 111.6016 108.9613 110.8748 107.39 106.4217 113.9048 107.2942 110.0276 109.9449 107.8189 107.6916 121.6531 122.5916 115.7476 113.5564 106.9688 105.5555 108.6411 112.3296 109.6024 123.2735 121.3222 115.404 122.1784 112.1445 125.6564 109.954 108.8792 111.0751 109.7822 108.9736 108.149 123.3324 111.6712 124.9885 124.4205 109.283 126.2955 111.1527 108.7409 109.9973 109.5223 108.4824 108.9141 107.8756 104.9998 110.2244 111.402 110.7538 111.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 18 18 40 40 25 25 23 23 23 17 17 17 32 32 32 13 13 32 32 21 21 35 35 19 19 19 35 35 35 36 36 36 37 37 37 24 24 41 41 22 22 22 41 41 41 9 9 9 19 19 19 26 26 26 9 9 18 18 26 26 16 16 16 27 27 27 28 28 28 15 15 15 27 27 27 28 28 28 14 14 29 29 30 30 11 11 14 14 31 31 10 10 38 38 39 1 1 1 1 1 4 4 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 18 18 18 22 22 20 20 23 23 25 25 25 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 13 33 34 7 12 5 16 8 21 45 46 47 18 19 26 18 19 26 2 15 2 15 3 13 3 13 23 38 39 23 38 39 14 20 31 14 20 31 1 7 1 7 42 43 44 42 43 44 1 33 34 1 33 34 1 33 34 3 10 3 10 3 10 17 29 30 17 29 30 17 29 30 11 20 31 11 20 31 11 20 31 2 9 2 9 2 9 4 5 4 5 4 5 6 8 6 8 6 104.6666 -135.4919 -18.8099 11.9722 -169.0045 -0.207 178.2242 -8.8019 171.5414 -73.7832 167.3115 47.2551 70.8147 -164.3546 -46.18 -115.3914 9.4393 127.6139 -3.5058 175.5074 -176.7894 2.2239 -7.521 172.6764 -175.7396 4.4579 -135.7431 -15.4324 103.5527 32.9853 153.296 -87.7189 -83.577 38.347 155.2359 49.6016 171.5257 -71.5854 -178.6372 0.3668 6.4746 -174.5214 -69.074 170.2853 51.0938 105.7751 -14.8656 -134.0571 65.0432 -53.8437 -175.2647 -55.9144 -174.8013 63.7777 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2266999999998 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6.442587 5.428093 6.667777 1.028244 3.773987 6.473524 5.656339 2.111064 4.003724 2.653010 5.188257 2.120035 3.204733 2.405439 5.272854 4.774697 4.906115 5.949515 6.947554 7.645644 2.871619 4.130780 4.489382 2.309425 3.164540 5.381593 0.000000 2.443289 2.515356 4.419231 7.337407 7.551890 5.774190 3.821736 6.720860 2.707078 4.096917 7.035364 4.890788 2.170731 4.723189 4.261761 6.287663 2.866164 1.100107 3.523054 7.006313 5.474865 3.678386 5.934288 6.155384 6.466846 2.481424 4.574046 4.469959 4.676212 5.001795 6.651128 3.577978 0.000000 2.426713 3.969245 4.054035 8.645579 9.051258 4.027087 2.285056 5.142809 3.470556 2.881040 8.755554 3.982637 2.221794 6.347666 5.615287 7.896073 4.156745 1.105528 2.912135 8.495261 4.140626 2.619359 4.323241 4.986655 4.665108 2.482748 6.227568 6.169937 5.866153 6.243196 8.186314 4.136476 1.802353 0.000000 3.899419 5.169546 3.239880 9.238655 10.117224 2.327548 2.818883 3.725346 4.015583 1.023428 10.086783 4.564411 2.614501 7.560804 6.432217 8.989499 5.068429 2.867128 2.089610 9.433626 2.130531 3.454349 2.582410 5.187171 3.546082 2.632070 7.641812 7.519911 6.526344 6.789329 9.083573 4.348179 3.805764 2.338197 0.000000 8.092031 5.750568 8.870868 3.865382 2.413058 12.663360 10.706352 13.044286 6.605437 10.244095 1.024844 10.585897 7.865666 2.994450 4.406537 2.101944 5.523300 8.003680 8.980122 2.510971 11.442308 9.980261 12.405332 12.059728 13.584235 8.181020 2.878580 3.338729 4.671743 4.772447 2.973021 6.777182 7.308261 9.033140 10.461818 0.000000 8.110484 4.975303 8.853664 4.449654 3.783640 12.294696 10.501322 12.978855 6.359239 9.942241 1.022667 10.754518 7.490147 2.751990 4.195157 2.107793 5.079783 7.644732 8.765936 3.341439 11.250302 9.955806 12.211039 12.218565 13.208720 7.581826 3.057203 2.520365 4.838427 4.380628 2.547052 6.748750 6.829733 8.590668 10.034666 1.716383 0.000000 4.710448 6.873591 2.453454 9.235470 10.233956 3.322291 4.122624 2.648586 4.865795 2.103015 10.973214 4.455821 4.086523 8.469106 7.146639 9.709138 6.226354 4.697930 2.575202 9.690576 1.100596 4.124352 2.165295 4.842354 4.580775 4.618583 8.460440 8.801916 6.777132 7.492761 9.851654 4.520896 5.772157 4.637077 2.971303 11.222796 11.190132 0.000000 5.782942 7.140948 3.404108 10.013301 11.233666 2.739729 4.709031 3.105913 5.460279 2.136307 11.652584 5.733316 4.467054 9.131023 7.752211 10.370582 6.699243 5.217844 3.119628 10.532893 1.108101 5.133222 2.160494 5.989620 4.165428 4.572753 9.293843 9.307482 7.580071 7.913200 10.353150 5.321485 6.227502 4.929801 2.687648 12.036566 11.772100 1.788566 0.000000 8.083250 6.379233 7.050318 0.996490 2.397061 11.786542 10.546258 11.732587 5.836629 9.089193 4.319641 10.184236 7.289808 4.041070 3.924295 3.291986 5.394425 8.105070 7.727374 1.967298 9.904610 9.759204 11.168550 11.554810 12.997233 7.751123 4.312159 5.050679 3.330276 3.851734 3.442669 5.367503 7.950664 9.181042 9.695762 4.408562 5.245936 9.403060 10.293887 0.000000 2.699236 7.103966 4.900992 9.508520 9.373674 5.613732 3.222526 4.628955 5.605524 4.963089 10.234285 1.021310 5.140555 8.051344 7.428778 9.407221 6.607856 4.384751 4.792810 9.335001 5.143887 2.062557 4.906425 2.167838 5.885907 6.120390 7.438383 8.401122 7.013921 8.333084 10.043511 5.479308 5.095910 4.506748 5.193282 10.092666 10.412582 4.778085 6.243961 9.611343 0.000000 4.589125 8.621463 5.581719 11.574069 11.811225 4.020429 3.022220 2.483432 7.043648 4.735481 12.542248 2.138529 6.116319 10.166883 9.290223 11.585098 8.236682 5.548126 5.301780 11.600650 4.263880 2.879417 3.287174 1.104630 3.916868 6.836967 9.744659 10.410375 8.949305 10.016492 12.053279 6.945915 6.491095 5.151639 4.841935 12.538735 12.660203 4.135978 5.210521 11.708509 2.827383 0.000000 4.787427 9.177441 6.568387 11.802916 11.699045 5.709482 3.934403 4.268725 7.697079 6.109853 12.566869 2.106001 6.980099 10.366279 9.696373 11.745097 8.773842 6.189444 6.392826 11.674688 5.844046 3.367030 5.033324 1.101745 5.492818 7.827281 9.767887 10.661417 9.294341 10.553383 12.357435 7.579779 6.970836 5.954901 6.220419 12.419806 12.712198 5.571408 6.856331 11.872292 2.349129 1.802067 0.000000 4.501795 8.630164 6.570999 12.065598 12.048086 4.664968 2.786762 3.888045 7.447202 5.534850 12.524667 2.123214 6.472844 10.251891 9.593753 11.733739 8.455307 5.501348 6.057219 11.892546 5.445769 2.745197 4.408986 1.103470 4.170795 7.137911 9.736913 10.366004 9.386974 10.413223 12.279567 7.551594 6.244370 4.987881 5.358212 12.477896 12.533071 5.520002 6.429676 12.278833 2.948263 1.791839 1.794340 0.000000 5.273596 8.107015 6.193991 12.365682 12.837664 2.103513 2.494389 2.994222 7.150336 4.204156 12.877928 4.122745 5.785825 10.431184 9.546558 11.958280 8.157712 5.136901 5.304253 12.370280 4.101357 3.605813 2.813562 3.704170 1.101812 5.982590 10.235267 10.344470 9.571845 10.109759 12.241929 7.447265 5.954916 4.192542 3.631392 13.086823 12.761177 4.792133 4.730162 12.745861 5.131730 3.353144 4.726740 3.235612 0.000000 6.572947 8.587747 6.850023 13.087323 13.791983 2.063514 3.932314 3.820253 7.806337 4.591453 13.630328 5.825043 6.360980 11.166882 10.197035 12.666698 8.752549 5.974995 5.876261 13.187143 4.442538 5.135211 3.313383 5.474852 1.098739 6.256810 11.132845 10.984417 10.331198 10.598254 12.806286 8.169184 6.735827 4.959177 3.887148 13.959091 13.455198 5.375086 4.671791 13.535226 6.809091 4.979763 6.489440 5.043825 1.817895 0.000000 6.666812 9.375538 6.744761 13.331473 14.005361 2.133752 4.026106 2.575374 8.191713 4.763872 14.198967 5.273183 6.843603 11.692069 10.650635 13.170030 9.314041 6.516639 6.029747 13.494658 4.126009 4.987133 2.661298 4.581222 1.102219 6.990603 11.568833 11.671644 10.596752 11.109992 13.376749 8.348281 7.432972 5.641043 4.393256 14.443376 14.140638 4.805610 4.438681 13.655470 6.216636 3.845027 5.460710 4.312603 1.813713 1.817950 0.000000 0.4212537 0.0717786 0.0691490 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= 279 279 279 279 279 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 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= 19701 NPrTT= 99380 LenC2= 15094 LenP2D= 45160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.36D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 276 276 276 276 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1650.01373983303 -1649.60617269538 0.407567137647 -1650.43358595467 -0.827413259292 -1650.51778614824 -0.084200193565 -1650.63412650483 -0.116340356590 -1650.64343719915 -0.009310694325 -1650.64513728639 -0.001700087235 -1650.64534780297 -0.000210516586 -1650.64536960723 -0.000021804256 -1650.64541826048 -0.000048653249 -1650.64541820296 0.000000057516 -1650.64541873568 -0.000000532717 -1650.64542109933 -0.000002363647 -1650.64542126674 -0.000000167417 -1650.64542127521 -0.000000008467 -1650.64542127564 -0.000000000426 -1650.64542127575 -0.000000000118 -1650.64542127575 0.000000000003 -1650.64542128 18 1.645187504640e+03 -8.809476491515e+03 3.048983902834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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. 1.82639081e+00 3.95050309e-01 3.78639764e-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 46 47 16 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023030180 0.024310349 0.019067446 0.000883116 -0.028425198 -0.065147045 -0.017363202 -0.000590851 0.067476816 0.010025846 0.002264047 0.028850078 -0.034669376 0.031478322 -0.054083306 -0.007697230 -0.010353859 -0.012522011 0.047983027 -0.016703860 -0.055008240 0.024186542 0.037039309 0.050726134 0.003269812 -0.002531255 -0.007768311 0.000384891 0.003491457 0.008030607 0.002525633 0.001975306 0.001211578 0.019291347 0.004298265 0.001124106 -0.007974940 -0.017234652 -0.005693817 0.003228385 -0.003783759 -0.006419732 -0.003086868 0.002845105 0.006512727 -0.011030719 -0.008581582 0.004134524 0.012229936 0.031716595 0.061008046 -0.001913561 -0.003108151 -0.028965570 0.019971678 -0.012025734 -0.064569508 0.026731269 -0.032131012 0.041132086 -0.003902114 -0.011270501 0.013517229 -0.030987242 0.016532747 0.048942048 -0.023137286 -0.039525110 -0.031447573 0.005104129 -0.002911359 0.002629208 0.002540882 0.003282927 -0.009588858 -0.003232463 0.009279311 0.013495153 -0.001625073 -0.000149446 0.003415830 -0.001845434 0.001448163 0.003378988 0.003268086 -0.003076086 -0.002436962 0.000025851 0.000395754 -0.002161896 -0.001052095 0.008330144 -0.012466926 -0.001206891 -0.002644802 0.001469469 0.002716121 -0.003615887 0.005196023 -0.000437302 0.002399203 0.007524546 -0.003035429 0.000005614 -0.002656056 -0.004978666 0.008172453 -0.006457238 0.001171196 -0.012370640 0.002252781 0.000479774 0.002489272 -0.015450788 -0.000184207 0.006506474 0.000072466 -0.000928168 0.000623501 -0.004197055 -0.006179339 -0.002362452 -0.001441486 -0.002568378 0.004028423 -0.001685854 -0.001849374 0.001984665 0.000454895 -0.003901237 0.000044496 0.000412982 0.002145060 0.002428095 -0.000861343 0.004710416 0.003983430 -0.003625416 0.004943774 0.002042768 0.002619230 0.067476816 0.019160777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1650.68382308191 -1650.68386028454 -0.000037202626 -1650.68385937958 0.000000904963 -1650.68386060752 -0.000001227949 -1650.68386066572 -0.000000058194 -1650.68386068244 -0.000000016725 -1650.68386068322 -0.000000000773 -1650.68386068346 -0.000000000242 -1650.68386068349 -0.000000000037 -1650.68386068 9 1.643964117827e+03 -8.743060974997e+03 3.016505781586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098543 -18.824633 -18.818168 -18.780100 -18.773184 -18.767155 -18.753887 -18.731495 -14.052572 -14.047542 -14.026574 -13.973619 -10.048833 -10.041044 -10.033998 -10.020571 -10.000636 -9.969464 -9.963932 -9.956757 -9.949934 -9.941077 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0.975792 0.983188 0.987609 1.004476 1.013175 1.018753 1.025749 1.043441 1.050351 1.056292 1.071811 1.076570 1.087684 1.111691 1.125353 1.132008 1.147291 1.152539 1.159496 1.172023 1.188357 1.206640 1.211406 1.267483 1.286034 1.290293 1.305407 1.367158 1.391221 1.452993 1.476774 1.506571 1.623155 1.658203 1.662527 1.687098 1.701521 1.719298 1.731218 5.134997 5.149022 5.221415 7.437664 22.366736 22.369492 22.380468 22.422251 22.458981 22.499193 22.533861 22.577489 22.581328 22.581606 22.618427 22.634532 22.669470 31.447373 31.481461 31.488190 31.509095 41.452377 41.482574 41.520317 41.528910 41.540089 41.548637 41.570833 191.687117 121.096044 29.116175 29.115944 29.116819 29.117144 29.117220 29.117721 29.117726 22.046352 22.045157 22.044508 22.049068 15.957270 15.956982 15.958844 15.957138 15.957600 15.958042 15.956556 15.958298 15.958872 15.958133 15.956190 15.955881 15.957262 18.392452 17.452805 17.460411 17.472298 2.491433 2.510557 2.518393 2.409056 2.826209 2.441043 2.848108 2.110313 2.122597 2.151055 1.765901 1.707041 1.629356 1.689601 1.724027 1.631033 1.669978 1.757724 1.724847 1.683243 1.612127 1.642313 1.758684 1.755182 1.582057 1.557947 1.240084 1.529227 1.393399 1.393826 1.324742 1.446025 1.567851 1.724216 2.014678 1.401894 1.611750 1.616492 1.553314 1.659433 1.514295 1.656395 1.637663 1.613452 1.513571 1.333141 1.801890 1.562016 1.635805 1.750053 1.784278 2.000002 1.663079 1.742309 1.574607 2.101471 1.600551 1.772851 1.433079 2.374631 2.293038 2.259492 2.104578 2.376860 2.246985 2.157716 2.253822 2.047938 1.998187 2.353491 1.703145 2.289295 2.333083 2.158837 2.185818 2.103259 2.063042 2.414785 1.968427 1.571509 1.459956 1.432486 1.325303 1.590299 1.425024 1.536180 1.322650 1.508605 1.631245 1.436541 1.372689 1.895120 1.290990 1.283273 1.794574 1.395353 1.485506 1.311860 1.337246 1.274061 1.510851 1.536547 1.441111 1.544190 1.688714 1.374943 1.821936 1.400571 1.350173 1.869206 1.582338 1.597177 1.506893 1.410824 1.534867 1.578982 2.147623 1.605026 1.404390 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2.982422 2.993089 3.401745 3.427230 3.693087 3.558238 3.659748 4.630061 5.137345 5.201129 5.206568 5.179621 5.174813 5.195787 13.870574 13.853504 13.880381 29.755274 57.398855 57.407076 57.405308 57.407141 57.404414 57.391455 57.392816 57.405332 57.388386 57.401789 57.382116 57.390278 57.378661 80.073176 80.072832 80.072845 80.073922 105.854158 105.848540 105.844541 105.841872 105.843966 105.843991 105.844314 495.246587 1.643964117827D+03 PT22441S Fri Oct 6 00:53:57 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 46 47 S O O O O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.169713 -0.238057 -0.219851 -0.424342 -0.192308 -0.262517 -0.218866 -0.221630 -0.389714 -0.377032 -0.555830 -0.332098 -0.213953 -0.416572 -0.561146 -0.182219 0.248670 -0.719540 0.243122 0.156120 -0.465897 -0.007372 0.283091 -0.628571 -0.526959 0.288556 0.237407 0.238989 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97824 1.00754 1.07968 0.85490 1.79247 1.79637 1.80605 0.21186 0.21146 0.20984 0.62113 0.66964 0.79482 0.46457 0.58123 0.80827 1.13251 0.85921 0.96989 0.86223 1.30655 1.04515 1.02928 0.46107 0.39975 0.22450 1.13251 0.85921 0.97069 0.86517 1.26699 1.04788 1.06442 0.43962 0.39652 0.24082 1.13238 0.85935 0.95518 0.89102 1.24801 1.19059 1.00397 0.49357 0.42392 0.21560 1.13254 0.85915 0.97745 0.85053 1.02820 1.06259 1.28406 0.34623 0.26511 0.43003 1.13239 0.85933 0.94961 0.88794 1.16833 1.19280 1.05884 0.38078 0.41780 0.23066 1.13250 0.85920 0.96859 0.86914 1.14497 1.13185 1.10690 0.31124 0.37873 0.36270 1.13253 0.85914 0.97569 0.86236 1.13836 1.04295 1.19492 0.37012 0.28516 0.38396 1.15916 0.83110 0.82479 0.72228 0.94710 1.16431 1.00460 0.09557 0.47503 0.17036 1.15914 0.83116 0.82465 0.71289 0.95485 1.17792 0.98363 0.08139 0.46991 0.16725 1.15925 0.83122 0.82644 0.77380 1.10022 1.05023 0.94279 0.43147 0.30369 0.17566 1.15915 0.83122 0.82525 0.68493 0.97520 1.06287 1.07326 0.14457 0.27224 0.29993 1.17432 0.81409 0.72982 0.58908 0.79077 0.91843 0.89638 0.04868 0.11511 0.06549 1.17433 0.81418 0.72699 0.63139 0.82936 0.90902 0.91192 0.03448 0.17722 0.19512 1.17424 0.81416 0.72221 0.67422 0.86040 0.92301 0.90293 0.08343 0.21083 0.16145 1.17435 0.81412 0.73415 0.57469 0.84434 0.93536 0.81850 0.02883 0.17706 0.05666 1.17456 0.81406 0.78940 0.26347 0.89439 0.72347 0.85485 0.05381 0.15701 0.03035 1.17435 0.81411 0.71740 0.80250 0.98348 0.77292 0.88338 0.28477 0.08487 0.18894 1.17454 0.81405 0.78559 0.27417 0.86604 0.73190 0.88113 0.05793 0.15801 0.05064 1.17471 0.81387 0.81416 0.24547 0.72352 0.79631 0.89235 0.16450 0.08877 0.11161 1.17424 0.81421 0.73250 0.67825 0.82769 0.94744 0.89247 0.05710 0.18060 0.11994 1.17459 0.81427 0.78790 0.37274 0.86776 0.80755 0.79597 0.11697 0.10193 0.13603 1.17467 0.81396 0.80995 0.23907 0.82620 0.81510 0.78475 0.10404 0.08629 0.06633 1.17425 0.81442 0.73381 0.70552 0.77928 0.94216 0.96496 0.08272 0.20088 0.21361 1.17437 0.81432 0.75161 0.68736 0.85037 0.88269 0.89676 0.13751 0.15425 0.15822 0.50603 0.21433 0.51126 0.26674 0.50778 0.24011 0.51319 0.26068 0.50569 0.25628 0.51282 0.24689 0.47659 0.17127 0.50370 0.16590 0.50158 0.20980 0.48478 0.16345 0.49346 0.20730 0.50126 0.22660 0.50165 0.21926 0.50691 0.23770 0.47245 0.14986 0.49061 0.17808 0.50551 0.20230 0.51152 0.27034 0.50880 0.24491 0.50623 0.21989 0.51315 0.25447 0.50886 0.24802 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 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.143555 -0.290134 -0.283834 -0.413580 -0.235908 -0.278478 -0.265830 -0.245194 -0.394302 -0.362795 -0.594780 -0.328612 -0.142170 -0.403995 -0.526872 -0.158063 0.244621 -0.706716 0.205995 0.174710 -0.424445 0.024286 0.279631 -0.611622 -0.507452 0.279644 0.221993 0.252115 0.226135 0.238033 0.240283 0.352140 0.330400 0.288616 0.351768 0.299239 0.272138 0.279085 0.255384 0.377692 0.331309 0.292188 0.218148 0.246293 0.273879 0.232376 0.243125 0.00000 2.01728379e+00 5.74010729e-01 1.30110628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1274 1.4590 0.3307 5.3412 -162.2731 -143.3294 -156.6503 4.8729 -8.7918 0.2927 -8.1888 10.7548 -2.5660 4.8729 -8.7918 0.2927 359.5004 -7.7204 -20.1295 75.7602 -23.5468 -82.3948 -33.4542 -25.9717 18.5643 32.4285 -17434.9025 -2143.8471 -1212.3736 -1239.2760 -286.0992 -1025.0224 160.4870 -264.0839 -22.1835 -2950.0232 -2551.5003 -615.6258 -241.8221 65.2249 -386.3214 0 -1650.6838607 5.593E-9 9.356E-6 -6.0881742,7.9959641,-1.9077899,3.6228787,-6.5364866,0.2176218 C01 [X(C13H22N4O7S1)] 2.0172838 0.5740107 0.1301106 @ 0.000014689 -0.000005689 -0.000003269 0.000004052 0.000000312 -0.000004614 -0.000017525 -0.000001173 -0.000002679 0.000006738 -0.000011900 0.000013601 -0.000004177 -0.000000477 -0.000002935 0.000008724 -0.000015652 0.000004511 0.000017623 -0.000003449 -0.000004456 0.000003097 0.000019103 0.000007611 0.000025923 0.000002581 0.000009443 -0.000002348 0.000001893 -0.000000454 0.000033778 0.000008565 -0.000006497 -0.000006979 0.000025622 -0.000009343 -0.000009135 -0.000000185 -0.000019949 0.000004154 -0.000009423 0.000003366 -0.000005800 0.000010015 0.000002700 -0.000023274 0.000001683 -0.000019115 0.000004823 -0.000012481 0.000008796 -0.000006115 -0.000005278 0.000008670 0.000008954 0.000013180 0.000016798 -0.000007439 0.000017825 -0.000011568 0.000006179 -0.000000816 0.000011982 -0.000033649 0.000002825 -0.000001299 -0.000017432 0.000004116 -0.000001579 -0.000000155 -0.000019212 0.000003574 -0.000003201 0.000002628 0.000006564 0.000008986 -0.000004702 0.000006622 0.000001566 -0.000003670 -0.000006358 0.000005562 -0.000005811 0.000000323 -0.000002682 -0.000001420 -0.000001408 0.000001888 -0.000002890 0.000004945 0.000002331 -0.000005103 0.000005706 -0.000009967 0.000004155 0.000001111 0.000002047 -0.000006276 -0.000001050 0.000000188 -0.000006450 -0.000001820 0.000001098 0.000001669 0.000006587 -0.000005095 -0.000018362 -0.000002048 -0.000004462 -0.000013279 0.000005381 -0.000000664 0.000008024 0.000002459 -0.000003364 0.000005305 0.000002743 -0.000002542 0.000006258 -0.000001222 0.000000397 -0.000000481 -0.000005753 0.000001016 -0.000000164 -0.000011151 -0.000004207 0.000009334 -0.000016109 -0.000000577 0.000011874 -0.000008644 0.000004812 -0.000001040 0.000001472 -0.000000854 -0.000002405 0.000004386 0.000003017 0.000000819 0.000003971 356.2266999999998 AuxInfo=1/0/N:24,25,14,15,21,18,16,13,17,23,19,20,22,11,12,10,9,2,8,3,4,5,7,6,1/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,22.1,23.1/rA:47SO1O1OO1OO1O1NNNNCCCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;;s14;s11s14;s2s9s15;s1s13;s3s10s13;s4s5s16;s10;s1s7s12;s6s8s21;s12;s6;s13;s14;s14;s15;s15;s16;s9;s18;s18;s10;s11;s11;s21;s21;s4;s12;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000180410 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H22N4O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2266999999998 0 1 AuxInfo=1/0/N:24,25,14,15,21,18,16,13,17,23,19,20,22,11,12,10,9,2,8,3,4,5,7,6,1/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,22.1,23.1/rA:47SO1O1OO1OO1O1NNNNCCCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;;s14;s11s14;s2s9s15;s1s13;s3s10s13;s4s5s16;s10;s1s7s12;s6s8s21;s12;s6;s13;s14;s14;s15;s15;s16;s9;s18;s18;s10;s11;s11;s21;s21;s4;s12;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29044.inp" -scrdir="/scratch/" chk=000180410-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 000180410 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000059 0.099223 0.025248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.921409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2431.9072831516 302 700 302 100 100 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 0 356.2266999999998 AuxInfo=1/0/N:24,25,14,15,21,18,16,13,17,23,19,20,22,11,12,10,9,2,8,3,4,5,7,6,1/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,22.1,23.1/rA:47SO1O1OO1OO1O1NNNNCCCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;;s14;s11s14;s2s9s15;s1s13;s3s10s13;s4s5s16;s10;s1s7s12;s6s8s21;s12;s6;s13;s14;s14;s15;s15;s16;s9;s18;s18;s10;s11;s11;s21;s21;s4;s12;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.448625 0.000000 3.782782 4.873650 0.000000 7.741933 5.578176 6.816088 0.000000 7.754624 6.166639 7.882253 2.320917 0.000000 5.336397 7.449768 4.903991 11.409895 12.235977 0.000000 2.789857 6.127140 4.622309 10.173478 10.451885 3.087712 0.000000 5.410955 8.477816 4.837242 11.544663 12.254336 2.335991 3.529042 0.000000 3.325214 2.316862 2.648874 5.305387 6.150911 6.247851 5.109739 6.790537 0.000000 3.840272 5.235661 2.327209 8.707949 9.675282 2.734630 3.215318 3.524565 3.671598 0.000000 8.065314 5.203888 8.587378 3.594166 2.805740 12.344051 10.569842 12.867052 6.236125 9.892044 0.000000 2.710925 7.072301 4.890240 10.008207 9.997193 4.755332 2.334126 3.931949 5.665309 4.476015 10.651408 0.000000 2.880538 2.828032 2.464143 6.762567 7.562217 4.881827 3.919004 5.696383 1.462965 2.471748 7.489274 4.945312 0.000000 5.751127 2.931414 6.113885 3.224782 3.318773 9.815987 8.164575 10.352910 3.693870 7.346532 2.546549 8.377379 4.953790 0.000000 5.162551 2.465337 4.740271 3.171420 4.062892 8.700300 7.392681 9.206869 2.465465 6.104827 3.928051 7.694814 3.847351 1.545602 0.000000 7.236776 4.341523 7.285823 2.426976 2.472733 11.260241 9.696185 11.736286 5.045624 8.710367 1.469158 9.805340 6.383565 1.568212 2.622866 0.000000 4.124054 1.275224 3.998493 4.687829 5.442879 7.361561 6.076667 8.084009 1.377619 4.885650 5.052873 6.701764 2.485237 2.541802 1.532003 3.939462 0.000000 1.884042 3.161307 3.559272 7.577099 7.950019 4.820216 2.978391 5.649824 2.508624 3.082152 7.746520 4.103660 1.552434 5.311611 4.580823 6.856890 3.177990 0.000000 3.283733 4.301200 1.272266 7.354585 8.321249 4.066982 3.745248 4.518533 2.414536 1.371882 8.645518 4.564581 1.550122 6.104721 4.822159 7.428288 3.721827 2.592908 0.000000 7.485375 5.327447 7.268921 1.398961 1.251127 11.628219 10.063122 11.815580 5.419248 9.006987 2.411497 9.859062 6.855677 2.532909 3.130953 1.524792 4.610024 7.406784 7.657273 0.000000 4.769611 6.656976 2.860580 9.635078 10.660274 2.382163 3.728262 2.482003 4.902066 1.470946 11.129033 4.633555 3.862215 8.590106 7.287403 9.896466 6.195625 4.411607 2.487603 10.042245 0.000000 1.888875 5.942588 4.277273 9.461528 9.586175 4.053578 1.262670 3.920695 4.721599 3.539078 9.938319 1.368343 3.815884 7.582970 6.869680 9.077961 5.711302 2.851629 3.654904 9.308576 4.052979 0.000000 5.022813 7.546926 4.160945 10.897538 11.729443 1.390204 3.170585 1.249291 5.970885 2.457005 12.146646 4.181223 4.777520 9.606914 8.421762 10.998528 7.226266 4.871352 3.635248 11.187560 1.529072 3.752993 0.000000 4.139886 8.403419 5.882087 11.408131 11.438539 4.676441 2.877907 3.490187 6.979723 5.159255 12.125190 1.475419 6.125803 9.835561 9.106380 11.267418 8.070642 5.327244 5.553477 11.305840 4.967050 2.485150 4.105584 0.000000 5.938136 8.411588 6.212255 12.614374 13.270803 1.485298 3.267079 2.787425 7.386614 4.087176 13.312699 4.913855 5.990130 10.821814 9.824506 12.318128 8.436662 5.600409 5.347332 12.727756 3.768831 4.369913 2.449571 4.490930 0.000000 3.823266 2.671171 3.198141 7.127249 8.079825 4.947913 4.429153 6.157333 2.102971 2.738647 7.684505 5.817314 1.111331 5.218206 4.131657 6.602211 2.698199 2.141969 2.190879 7.252352 4.179381 4.591143 5.095446 6.902276 6.070215 0.000000 5.278935 3.348655 6.188756 3.677378 3.140497 9.806152 7.862501 10.188727 3.870312 7.430369 2.808177 7.844013 5.070003 1.107273 2.196588 2.193996 2.931164 5.168904 6.193673 2.763529 8.639182 7.160564 9.545367 9.317971 10.722698 5.514593 0.000000 5.922084 2.485096 6.533138 4.170137 4.251132 9.791619 8.152609 10.557658 3.941369 7.448999 2.739648 8.620391 4.990836 1.106687 2.156159 2.170570 2.615094 5.224311 6.315834 3.468431 8.787711 7.702762 9.739503 10.059009 10.739069 5.066548 1.782570 0.000000 5.040809 3.344772 4.342683 2.806355 3.742535 8.698958 7.379841 8.926932 2.552678 6.049162 4.373285 7.387956 4.014570 2.206208 1.104977 3.020883 2.185043 4.798544 4.694264 2.968505 7.080468 6.724343 8.247324 8.789945 9.851941 4.522809 2.495339 3.082604 0.000000 6.068438 2.890690 5.086813 3.010209 4.428560 9.080895 8.098303 9.693966 3.027308 6.443026 4.117125 8.549908 4.324949 2.175551 1.109110 2.737167 2.143089 5.282850 5.204220 3.299343 7.595535 7.677404 8.834689 9.920945 10.284702 4.393025 3.092255 2.594254 1.773141 0.000000 7.790527 4.433576 7.417451 2.472755 3.278707 11.389995 10.090837 11.986445 5.224064 8.803215 2.120277 10.376550 6.534727 2.178296 2.791693 1.106296 4.087592 7.190244 7.551160 2.138724 9.989370 9.571218 11.171532 11.816350 12.514600 6.600934 3.089621 2.521280 3.319490 2.452241 0.000000 3.583645 3.253225 2.115016 4.983964 5.946867 6.442587 5.428093 6.667777 1.028244 3.773987 6.473524 5.656339 2.111065 4.003724 2.653010 5.188257 2.120036 3.204734 2.405439 5.272854 4.774697 4.906116 5.949515 6.947554 7.645643 2.871620 4.130780 4.489382 2.309425 3.164540 5.381593 0.000000 2.443289 2.515355 4.419231 7.337406 7.551889 5.774190 3.821737 6.720861 2.707077 4.096918 7.035363 4.890789 2.170731 4.723189 4.261761 6.287663 2.866164 1.100107 3.523054 7.006313 5.474865 3.678387 5.934288 6.155385 6.466846 2.481424 4.574046 4.469958 4.676212 5.001795 6.651127 3.577978 0.000000 2.426713 3.969245 4.054034 8.645578 9.051258 4.027086 2.285056 5.142808 3.470555 2.881040 8.755554 3.982637 2.221794 6.347666 5.615287 7.896073 4.156745 1.105528 2.912135 8.495261 4.140625 2.619359 4.323241 4.986655 4.665107 2.482748 6.227568 6.169937 5.866153 6.243196 8.186314 4.136476 1.802353 0.000000 3.899418 5.169545 3.239880 9.238655 10.117224 2.327548 2.818883 3.725346 4.015583 1.023428 10.086783 4.564410 2.614500 7.560804 6.432217 8.989499 5.068429 2.867128 2.089610 9.433626 2.130531 3.454349 2.582410 5.187171 3.546082 2.632070 7.641811 7.519911 6.526344 6.789329 9.083573 4.348179 3.805764 2.338196 0.000000 8.092031 5.750568 8.870867 3.865381 2.413058 12.663360 10.706352 13.044286 6.605437 10.244094 1.024843 10.585896 7.865665 2.994450 4.406537 2.101944 5.523300 8.003679 8.980122 2.510970 11.442307 9.980261 12.405332 12.059728 13.584235 8.181020 2.878579 3.338729 4.671742 4.772446 2.973021 6.777182 7.308261 9.033139 10.461817 0.000000 8.110484 4.975303 8.853664 4.449654 3.783641 12.294696 10.501322 12.978855 6.359239 9.942241 1.022668 10.754517 7.490147 2.751990 4.195157 2.107793 5.079783 7.644732 8.765936 3.341439 11.250301 9.955806 12.211039 12.218565 13.208719 7.581826 3.057203 2.520365 4.838427 4.380628 2.547052 6.748750 6.829732 8.590668 10.034665 1.716384 0.000000 4.710448 6.873591 2.453454 9.235470 10.233955 3.322291 4.122625 2.648587 4.865795 2.103015 10.973214 4.455821 4.086523 8.469106 7.146639 9.709139 6.226354 4.697931 2.575202 9.690576 1.100596 4.124353 2.165295 4.842355 4.580775 4.618583 8.460440 8.801916 6.777132 7.492762 9.851654 4.520896 5.772158 4.637077 2.971304 11.222796 11.190132 0.000000 5.782942 7.140948 3.404108 10.013301 11.233665 2.739729 4.709030 3.105912 5.460279 2.136306 11.652584 5.733315 4.467054 9.131023 7.752211 10.370582 6.699243 5.217845 3.119627 10.532893 1.108101 5.133222 2.160494 5.989619 4.165428 4.572754 9.293843 9.307481 7.580071 7.913201 10.353150 5.321485 6.227502 4.929800 2.687648 12.036566 11.772100 1.788565 0.000000 8.083250 6.379233 7.050318 0.996490 2.397060 11.786542 10.546258 11.732588 5.836629 9.089193 4.319641 10.184236 7.289809 4.041069 3.924295 3.291986 5.394425 8.105070 7.727374 1.967299 9.904610 9.759204 11.168550 11.554810 12.997233 7.751123 4.312159 5.050678 3.330276 3.851734 3.442669 5.367503 7.950664 9.181042 9.695762 4.408561 5.245936 9.403060 10.293887 0.000000 2.699236 7.103965 4.900991 9.508520 9.373673 5.613732 3.222526 4.628955 5.605524 4.963088 10.234284 1.021309 5.140555 8.051344 7.428778 9.407222 6.607856 4.384751 4.792810 9.335001 5.143887 2.062557 4.906424 2.167837 5.885906 6.120390 7.438383 8.401121 7.013921 8.333084 10.043510 5.479307 5.095910 4.506748 5.193281 10.092665 10.412582 4.778085 6.243960 9.611343 0.000000 4.589125 8.621462 5.581719 11.574069 11.811225 4.020429 3.022220 2.483432 7.043648 4.735481 12.542248 2.138530 6.116319 10.166883 9.290223 11.585098 8.236682 5.548127 5.301780 11.600650 4.263880 2.879417 3.287174 1.104630 3.916868 6.836968 9.744659 10.410375 8.949305 10.016492 12.053279 6.945915 6.491096 5.151640 4.841935 12.538735 12.660203 4.135978 5.210520 11.708509 2.827383 0.000000 4.787427 9.177441 6.568387 11.802916 11.699045 5.709482 3.934403 4.268725 7.697079 6.109853 12.566868 2.106001 6.980100 10.366280 9.696372 11.745098 8.773842 6.189445 6.392826 11.674688 5.844046 3.367030 5.033324 1.101745 5.492817 7.827281 9.767887 10.661417 9.294341 10.553383 12.357435 7.579779 6.970836 5.954900 6.220419 12.419805 12.712198 5.571408 6.856330 11.872291 2.349129 1.802066 0.000000 4.501794 8.630163 6.570998 12.065597 12.048085 4.664968 2.786762 3.888045 7.447202 5.534850 12.524667 2.123214 6.472843 10.251891 9.593753 11.733739 8.455307 5.501348 6.057218 11.892545 5.445769 2.745196 4.408985 1.103470 4.170794 7.137911 9.736913 10.366003 9.386973 10.413223 12.279567 7.551593 6.244371 4.987881 5.358212 12.477895 12.533070 5.520002 6.429675 12.278833 2.948263 1.791839 1.794339 0.000000 5.273595 8.107014 6.193991 12.365682 12.837663 2.103514 2.494388 2.994222 7.150336 4.204157 12.877928 4.122746 5.785825 10.431184 9.546557 11.958281 8.157712 5.136901 5.304253 12.370280 4.101357 3.605813 2.813562 3.704171 1.101812 5.982590 10.235267 10.344470 9.571845 10.109759 12.241929 7.447265 5.954916 4.192542 3.631392 13.086823 12.761177 4.792134 4.730161 12.745861 5.131730 3.353145 4.726740 3.235612 0.000000 6.572946 8.587747 6.850022 13.087322 13.791982 2.063514 3.932313 3.820252 7.806336 4.591453 13.630328 5.825043 6.360979 11.166882 10.197034 12.666698 8.752548 5.974995 5.876260 13.187142 4.442538 5.135210 3.313382 5.474852 1.098739 6.256810 11.132844 10.984416 10.331197 10.598254 12.806285 8.169184 6.735827 4.959177 3.887147 13.959090 13.455198 5.375086 4.671791 13.535226 6.809090 4.979762 6.489439 5.043824 1.817894 0.000000 6.666811 9.375538 6.744761 13.331472 14.005361 2.133752 4.026105 2.575373 8.191712 4.763872 14.198967 5.273184 6.843603 11.692069 10.650635 13.170030 9.314041 6.516640 6.029747 13.494658 4.126010 4.987133 2.661297 4.581222 1.102219 6.990604 11.568833 11.671644 10.596752 11.109992 13.376749 8.348281 7.432973 5.641043 4.393256 14.443375 14.140638 4.805610 4.438681 13.655470 6.216636 3.845027 5.460710 4.312603 1.813714 1.817949 0.000000 C13H22N4O7S 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 0 356.2266999999998 AuxInfo=1/0/N:24,25,14,15,21,18,16,13,17,23,19,20,22,11,12,10,9,2,8,3,4,5,7,6,1/CRV:9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,22.1,23.1/rA:47SO1O1OO1OO1O1NNNNCCCCC3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;;s14;s11s14;s2s9s15;s1s13;s3s10s13;s4s5s16;s10;s1s7s12;s6s8s21;s12;s6;s13;s14;s14;s15;s15;s16;s9;s18;s18;s10;s11;s11;s21;s21;s4;s12;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212537 0.0717786 0.0691490 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= 19701 NPrTT= 99380 LenC2= 15094 LenP2D= 45160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.36D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 274 276 278 278 278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1650.03547182816 -1649.37020702555 0.665264802604 -1650.42387715082 -1.053670125273 -1650.53027069331 -0.106393542484 -1650.65949706988 -0.129226376576 -1650.67846268499 -0.018965615106 -1650.68345338817 -0.004990703179 -1650.68382534894 -0.000371960768 -1650.68390566252 -0.000080313581 -1650.68391688793 -0.000011225415 -1650.68397505925 -0.000058171315 -1650.68397600885 -0.000000949606 -1650.68397583808 0.000000170773 -1650.68397718834 -0.000001350256 -1650.68397734975 -0.000000161413 -1650.68397735245 -0.000000002702 -1650.68397735316 -0.000000000713 -1650.68397735322 -0.000000000055 -1650.68397735320 0.000000000020 -1650.68397735 19 1.643963451751e+03 -8.743060016967e+03 3.016505304711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 402653184 MDV= 402464951 LenX= 402464951 LenY= 402373306 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= 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= 402652408 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.12D+02 5.25D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.56D+02 3.54D+00. 141 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.55D-01 6.45D-02. 141 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.17D-04 1.08D-03. 104 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.45D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.24D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 8.98D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 678 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.950 0.971 172.693 4.928 11.128 186.278 390.533 -12.276 307.114 -4.394 53.182 381.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8480.700S Fri Oct 6 01:29:32 2017 -88.09857 -18.82463 -18.81817 -18.78013 -18.77318 -18.76715 -18.75387 -18.73148 -14.05259 -14.04756 -14.02659 -13.97362 -10.04885 -10.04104 -10.03401 -10.02058 -10.00063 -9.96947 -9.96394 -9.95676 -9.94993 -9.94108 -9.93971 -9.90920 -9.90324 -7.69979 -5.72280 -5.71801 -5.70942 -1.02600 -1.02355 -0.97653 -0.96840 -0.94956 -0.94429 -0.94330 -0.86822 -0.86701 -0.84927 -0.81186 -0.74672 -0.71688 -0.71365 -0.68498 -0.66027 -0.65495 -0.63921 -0.59688 -0.58112 -0.55604 -0.55423 -0.53618 -0.52673 -0.52518 -0.49787 -0.48040 -0.47129 -0.46374 -0.45748 -0.44077 -0.43528 -0.43022 -0.42958 -0.42406 -0.41918 -0.41675 -0.40956 -0.40809 -0.40237 -0.39632 -0.39449 -0.39077 -0.37786 -0.37651 -0.36797 -0.36599 -0.35880 -0.35694 -0.35260 -0.34619 -0.34237 -0.34058 -0.33245 -0.32476 -0.32008 -0.31136 -0.30608 -0.29633 -0.28113 -0.27389 -0.25736 -0.24347 -0.24025 -0.23794 -0.23318 -0.22890 -0.22315 -0.21252 -0.20295 -0.17827 -0.06819 -0.05637 -0.04365 -0.03534 -0.02441 -0.01391 0.00668 0.02578 0.03176 0.05200 0.06157 0.06612 0.07427 0.07664 0.09520 0.10411 0.10891 0.11317 0.11526 0.12103 0.12523 0.12728 0.13077 0.13337 0.14105 0.14373 0.15004 0.15273 0.15634 0.16359 0.16414 0.17206 0.17315 0.17615 0.17789 0.18143 0.18763 0.18990 0.19671 0.20214 0.20444 0.21196 0.21532 0.21771 0.22729 0.23705 0.24543 0.24668 0.25159 0.26087 0.26963 0.27913 0.28173 0.28768 0.29069 0.30043 0.30705 0.31041 0.31673 0.32162 0.32494 0.33516 0.34419 0.34603 0.35538 0.35862 0.36896 0.37490 0.38166 0.38502 0.39064 0.39877 0.40102 0.41313 0.41785 0.42101 0.42978 0.44633 0.45099 0.45624 0.46728 0.47102 0.47514 0.47628 0.48665 0.49199 0.49986 0.50686 0.51501 0.52817 0.53584 0.55578 0.55762 0.56725 0.58112 0.58893 0.60386 0.60461 0.61171 0.62295 0.62880 0.63799 0.64683 0.66766 0.67640 0.68621 0.69121 0.70005 0.70794 0.72989 0.74226 0.74683 0.75344 0.77187 0.78723 0.79757 0.80860 0.81363 0.81923 0.82770 0.83283 0.83736 0.85071 0.85411 0.86248 0.87177 0.88848 0.89478 0.90917 0.91519 0.91765 0.92653 0.93581 0.95233 0.97579 0.98317 0.98761 1.00447 1.01317 1.01875 1.02574 1.04342 1.05034 1.05628 1.07181 1.07656 1.08767 1.11167 1.12534 1.13200 1.14727 1.15252 1.15948 1.17201 1.18833 1.20662 1.21139 1.26747 1.28603 1.29027 1.30538 1.36712 1.39118 1.45298 1.47673 1.50656 1.62315 1.65819 1.66254 1.68710 1.70153 1.71930 1.73123 5.13498 5.14900 5.22142 7.43764 22.36672 22.36949 22.38046 22.42224 22.45899 22.49919 22.53386 22.57748 22.58132 22.58160 22.61842 22.63454 22.66948 31.44736 31.48145 31.48818 31.50908 41.45238 41.48258 41.52031 41.52891 41.54009 41.54864 41.57085 191.68709 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 O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.143860 -0.290146 -0.283857 -0.413567 -0.235918 -0.278461 -0.265825 -0.245107 -0.394108 -0.362672 -0.594761 -0.328587 -0.141717 -0.403875 -0.526890 -0.158109 0.244377 -0.707337 0.205751 0.174716 -0.424482 0.024075 0.279449 -0.611634 -0.507423 0.279612 0.221941 0.252109 0.226121 0.238037 0.240280 0.352138 0.330529 0.288730 0.351805 0.299242 0.272146 0.279119 0.255425 0.377683 0.331333 0.292213 0.218150 0.246284 0.273885 0.232360 0.243108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O O O O N N N N C C C C C C C C C C C C C 0.143860 -0.290146 -0.283857 -0.035884 -0.235918 -0.278461 -0.265825 -0.245107 -0.041971 -0.010867 -0.023373 0.002745 0.137895 0.070175 -0.062732 0.082171 0.244377 -0.088078 0.205751 0.174716 0.110062 0.024075 0.279449 0.145013 0.241930 0.00000 2.08716675e+00 2.00154951e-01 1.43359498e-01 2.71950476e+02 9.71150948e-01 1.72692902e+02 4.92803947e+00 1.11275933e+01 1.86278429e+02 -4.5696 -0.5294 -0.0010 0.0006 0.0013 4.1858 10.3059 12.3759 25.2205 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 9.8752 10.7338 23.9744 30.0370 33.9614 44.1346 48.6063 54.5474 64.3307 66.3353 81.5548 90.3442 92.7010 95.6187 103.3355 104.9039 127.9385 153.8161 159.1830 163.3474 176.4728 189.5446 211.3806 220.4953 241.1226 247.1669 257.7704 285.9713 293.6939 311.6396 329.2824 332.3976 359.8071 382.1182 410.8602 435.9463 467.2531 499.3880 504.8243 534.2768 567.6832 584.8930 590.3265 600.6934 609.6882 615.1579 627.0772 641.4947 652.6108 669.3951 696.8078 706.0858 714.6113 765.2002 770.2492 774.9152 797.0820 819.6286 884.7035 908.4410 938.4027 953.2867 984.3461 990.3880 994.1602 1019.1633 1028.8370 1050.4263 1053.5846 1073.2067 1116.1376 1121.5939 1124.3299 1127.9434 1145.1431 1156.0754 1159.2970 1172.0116 1175.2574 1182.7363 1199.4157 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