Gaussian 09 GINC-KIMIK2031 CBGUSER 000211419 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.25209999999976 0 1 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23230.inp" -scrdir="/scratch/" chk=000211419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211419 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 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 21 22 22 23 23 26 26 26 2 3 9 12 24 27 42 27 11 11 13 28 14 24 37 25 17 18 15 16 19 20 19 29 20 30 22 31 23 32 33 34 24 26 35 36 25 38 25 39 27 40 41 1.4447 1.4396 1.7171 1.7448 1.2155 1.3756 0.9956 1.2086 1.2185 1.2181 1.4244 1.0287 1.4351 1.4079 1.0211 1.4926 1.3977 1.3963 1.4115 1.4069 1.4102 1.4062 1.3913 1.0885 1.3924 1.0973 1.3979 1.0984 1.3994 1.0975 1.089 1.0979 1.5198 1.5274 1.1159 1.1105 1.4007 1.0961 1.3997 1.0965 1.4977 1.1204 1.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 27 1 1 13 14 14 24 7 7 8 1 1 17 9 9 15 10 10 19 13 13 19 13 13 20 12 12 22 12 12 23 14 14 15 14 14 16 24 24 24 26 26 35 17 17 25 18 18 25 4 4 10 11 11 22 21 21 21 27 27 40 5 5 6 1 1 1 1 1 1 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 3 9 12 9 12 12 42 13 28 28 24 37 37 8 25 25 17 18 18 15 16 16 19 20 20 19 29 29 20 30 30 22 31 31 23 32 32 15 33 33 16 34 34 26 35 36 35 36 36 25 38 38 25 39 39 10 21 21 22 23 23 27 40 41 40 41 41 6 26 26 121.7833 103.3735 108.9528 109.8449 108.5211 102.6654 112.7915 125.5274 118.9481 115.25 125.5242 115.2958 119.1584 125.377 117.277 117.3459 119.0969 120.0804 120.8213 118.3342 121.8863 119.7746 117.5614 122.5456 119.8883 120.0571 120.404 119.5384 120.1343 121.1247 118.6928 119.9621 120.3976 119.6376 119.9155 120.7482 119.3349 120.0241 120.7147 119.2609 120.0964 120.3413 119.5611 110.2717 110.067 111.2832 109.7988 110.0229 105.2847 118.7402 121.0768 120.183 118.7732 120.9671 120.2596 122.7171 123.7887 113.493 119.0645 119.1515 121.7838 110.9693 110.6068 111.2833 109.7195 110.6607 103.3545 119.9391 109.684 130.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 9 9 42 42 1 1 28 28 24 24 37 37 14 14 37 37 7 7 8 8 1 1 18 18 1 1 17 17 9 9 16 16 9 9 15 15 10 10 20 20 10 10 19 19 13 13 29 29 13 13 30 30 12 12 31 31 12 12 32 32 26 26 35 35 36 36 24 24 24 35 35 35 36 36 36 17 17 38 38 18 18 39 39 21 21 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 9 9 9 9 9 9 12 12 12 12 12 12 27 27 13 13 13 13 14 14 14 14 24 24 24 24 25 25 25 25 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 27 27 13 28 13 28 13 28 17 18 17 18 17 18 6 26 15 16 15 16 19 20 19 20 4 21 4 21 22 23 22 23 22 31 22 31 23 32 23 32 19 29 19 29 20 30 20 30 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 34 25 38 25 38 25 39 25 39 4 10 4 10 4 10 27 40 41 27 40 41 27 40 41 11 23 11 23 11 22 11 22 5 6 5 6 5 6 -171.5961 2.0831 -40.1914 133.4877 75.1008 -111.22 -12.8594 166.7181 -147.4761 32.1014 96.2776 -84.1449 0.8079 -178.9318 -159.3257 19.8687 26.7889 -154.0167 171.5306 -9.2654 -6.7527 172.4513 0.266 -179.3486 178.4886 -1.126 -0.667 179.4222 179.4431 -0.4677 -179.8371 0.7547 0.5886 -178.8196 179.7774 -0.668 -0.6525 178.9021 177.8859 -1.8728 -1.326 178.9153 -177.3939 5.1641 1.7891 -175.6529 -179.773 0.0177 1.0009 -179.2084 -179.7258 -0.1368 -0.5397 179.0493 -0.0647 -179.8584 179.6962 -0.0976 -0.8563 179.5515 176.6474 -2.9448 -0.0783 -179.9954 179.3345 -0.5827 0.2042 -179.8644 -179.3567 0.5747 7.0144 -173.3758 -114.2739 65.336 129.399 -50.9912 -164.8558 -42.8399 71.4466 -43.408 78.6078 -167.1057 72.0211 -165.963 -51.6765 179.7207 -0.371 -0.3614 179.5469 -179.7836 0.3081 0.2844 -179.6238 -168.0315 12.2645 69.4367 -110.2672 -43.9785 136.3176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 14246 LenP2D= 43382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00315 0.00355 0.00467 0.00734 0.00941 0.01086 0.01162 0.01233 0.01402 0.01597 0.01613 0.01750 0.01900 0.01928 0.01979 0.02012 0.02043 0.02058 0.02086 0.02091 0.02096 0.02099 0.02108 0.02115 0.02116 0.02120 0.02121 0.02137 0.02302 0.03652 0.03831 0.04255 0.04574 0.05399 0.05488 0.06369 0.09039 0.09234 0.09527 0.09720 0.10518 0.12104 0.12937 0.13106 0.14214 0.15650 0.15665 0.15939 0.15970 0.15994 0.15997 0.16001 0.16007 0.16010 0.16081 0.17147 0.19731 0.20773 0.21825 0.22005 0.22012 0.22226 0.22251 0.22942 0.23107 0.23542 0.24137 0.24184 0.24814 0.24901 0.24966 0.25000 0.25020 0.25065 0.25289 0.26020 0.26629 0.29845 0.30474 0.30988 0.31768 0.32027 0.32326 0.32591 0.32628 0.33689 0.33869 0.33965 0.34018 0.34085 0.34136 0.34940 0.35055 0.36773 0.40375 0.41124 0.41493 0.41820 0.41905 0.43217 0.43764 0.44161 0.44230 0.44349 0.45614 0.45668 0.45874 0.46096 0.46349 0.47566 0.48798 0.49321 0.52537 0.61885 0.78847 0.96116 0.97097 0.97594 1.00067 RFO step: Lambda=-3.15788505D-09. 1 2 0.00033407 0.00000009 0.00000003 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.07245 3.06858 3.80074 3.59776 2.39020 2.64448 1.88195 2.36573 2.43740 2.43715 2.67369 1.96381 2.68164 2.64576 1.93432 2.81504 2.65775 2.65764 2.69734 2.69478 2.69176 2.69366 2.65048 2.07316 2.65320 2.06703 2.66401 2.06903 2.66531 2.06797 2.07377 2.06159 2.89878 2.90543 2.09507 2.09135 2.67033 2.06528 2.66905 2.06515 2.86107 2.09457 2.08558 2.16245 1.83194 1.86807 1.83895 1.85295 1.89886 1.90941 2.00679 1.77746 1.99176 2.24916 2.01539 2.01847 2.17122 2.05575 2.05621 2.05700 2.06324 2.16294 2.14150 2.06739 2.07380 2.04821 2.14902 2.08594 2.10027 2.09314 2.08953 2.11256 2.06932 2.10124 2.06035 2.09899 2.12325 2.05906 2.10212 2.12164 2.10288 2.09342 2.08678 2.08996 2.08245 2.11058 1.94236 1.89552 1.93958 1.89403 1.93433 1.85494 2.06919 2.12637 2.08760 2.07023 2.12477 2.08817 2.15578 2.14149 1.98552 2.06904 2.06963 2.14449 1.95443 1.89867 1.96123 1.89366 1.90677 1.84472 2.13157 1.93867 2.21278 2.93671 0.77359 -1.03859 3.08147 0.94211 -1.22101 -0.33763 2.80681 -2.67843 0.46601 1.63326 -1.50548 0.02522 -3.09836 -1.91115 1.26451 0.13383 -2.97369 3.11021 -0.03895 -0.01056 3.12346 0.02659 -3.08543 -3.13585 0.03531 -0.00216 -3.13640 -3.13937 0.00958 -3.13520 0.04274 0.00337 -3.10187 3.12950 -0.04064 -0.00906 3.10399 -3.06711 0.05070 0.04030 -3.12508 3.10197 -0.02778 -0.00690 -3.13665 -3.13118 -0.00550 0.01770 -3.13980 -3.11826 0.00210 0.01560 3.13597 -0.04587 3.11157 3.11946 -0.00628 -0.02079 -3.14080 3.10874 -0.01127 0.00897 -3.12718 3.11368 -0.02247 0.00215 3.13805 -3.11056 0.02533 0.42815 -2.74274 -1.65574 1.45656 2.59300 -0.57789 -2.75176 -0.65885 1.37757 -0.66698 1.42592 -2.82084 1.36361 -2.82667 -0.79025 3.13319 -0.01610 -0.01373 3.12018 -3.13891 0.01038 0.00826 -3.12564 -2.89181 0.26883 1.29554 -1.82700 -0.70757 2.45306 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 0.00003 0.00007 0.00003 0.00007 0.00001 -0.00004 -0.00016 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00007 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00003 -0.00001 0.00001 0.00013 -0.00001 0.00009 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00038 -0.00043 -0.00042 -0.00047 -0.00036 -0.00041 0.00011 0.00010 0.00012 0.00011 0.00007 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00012 0.00008 0.00009 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00006 0.00002 0.00005 0.00000 0.00008 0.00004 0.00008 0.00005 0.00001 0.00006 0.00007 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00013 0.00015 0.00011 0.00013 3.07246 3.06854 3.80058 3.59776 2.39020 2.64448 1.88195 2.36573 2.43738 2.43713 2.67368 1.96380 2.68163 2.64576 1.93432 2.81511 2.65775 2.65764 2.69734 2.69478 2.69176 2.69366 2.65048 2.07315 2.65320 2.06703 2.66402 2.06903 2.66531 2.06797 2.07377 2.06159 2.89878 2.90543 2.09507 2.09135 2.67032 2.06528 2.66904 2.06515 2.86108 2.09457 2.08557 2.16246 1.83186 1.86803 1.83893 1.85295 1.89899 1.90940 2.00688 1.77741 1.99178 2.24916 2.01539 2.01847 2.17124 2.05574 2.05620 2.05698 2.06326 2.16294 2.14151 2.06739 2.07380 2.04821 2.14901 2.08593 2.10027 2.09314 2.08953 2.11257 2.06932 2.10124 2.06035 2.09898 2.12327 2.05906 2.10213 2.12163 2.10288 2.09342 2.08678 2.08995 2.08245 2.11058 1.94235 1.89551 1.93958 1.89402 1.93435 1.85496 2.06918 2.12637 2.08762 2.07022 2.12477 2.08818 2.15578 2.14148 1.98553 2.06903 2.06962 2.14451 1.95442 1.89866 1.96125 1.89364 1.90676 1.84475 2.13158 1.93867 2.21278 2.93634 0.77317 -1.03901 3.08100 0.94175 -1.22142 -0.33751 2.80692 -2.67831 0.46612 1.63333 -1.50542 0.02522 -3.09834 -1.91116 1.26450 0.13385 -2.97368 3.11033 -0.03887 -0.01047 3.12351 0.02654 -3.08544 -3.13587 0.03534 -0.00216 -3.13640 -3.13937 0.00958 -3.13522 0.04272 0.00336 -3.10189 3.12952 -0.04063 -0.00905 3.10399 -3.06710 0.05068 0.04030 -3.12511 3.10200 -0.02776 -0.00687 -3.13663 -3.13118 -0.00552 0.01774 -3.13978 -3.11823 0.00209 0.01560 3.13591 -0.04591 3.11155 3.11945 -0.00628 -0.02082 -3.14078 3.10873 -0.01123 0.00897 -3.12718 3.11369 -0.02246 0.00215 3.13805 -3.11055 0.02535 0.42818 -2.74275 -1.65568 1.45658 2.59305 -0.57789 -2.75168 -0.65881 1.37765 -0.66693 1.42594 -2.82079 1.36368 -2.82664 -0.79017 3.13318 -0.01610 -0.01373 3.12018 -3.13891 0.01037 0.00826 -3.12565 -2.89171 0.26895 1.29568 -1.82685 -0.70746 2.45320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001353 0.000334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.016347e-09 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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 21 22 22 23 23 26 26 26 2 3 9 12 24 27 42 27 11 11 13 28 14 24 37 25 17 18 15 16 19 20 19 29 20 30 22 31 23 32 33 34 24 26 35 36 25 38 25 39 27 40 41 1.6259 1.6238 2.0113 1.9039 1.2648 1.3994 0.9959 1.2519 1.2898 1.2897 1.4149 1.0392 1.4191 1.4001 1.0236 1.4897 1.4064 1.4064 1.4274 1.426 1.4244 1.4254 1.4026 1.0971 1.404 1.0938 1.4097 1.0949 1.4104 1.0943 1.0974 1.0909 1.534 1.5375 1.1087 1.1067 1.4131 1.0929 1.4124 1.0928 1.514 1.1084 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 27 1 1 13 14 14 24 7 7 8 1 1 17 9 9 15 10 10 19 13 13 19 13 13 20 12 12 22 12 12 23 14 14 15 14 14 16 24 24 24 26 26 35 17 17 25 18 18 25 4 4 10 11 11 22 21 21 21 27 27 40 5 5 6 1 1 1 1 1 1 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 3 9 12 9 12 12 42 13 28 28 24 37 37 8 25 25 17 18 18 15 16 16 19 20 20 19 29 29 20 30 30 22 31 31 23 32 32 15 33 33 16 34 34 26 35 36 35 36 36 25 38 38 25 39 39 10 21 21 22 23 23 27 40 41 40 41 41 6 26 26 123.8991 104.9623 107.0324 105.3639 106.166 108.7965 109.4012 114.9805 101.8408 114.1193 128.8672 115.4731 115.65 124.4017 117.7856 117.8122 117.8576 118.2148 123.9274 122.6989 118.4528 118.8202 117.3537 123.1295 119.5154 120.3367 119.9282 119.7212 121.0409 118.5636 120.392 118.0492 120.2636 121.6534 117.9753 120.4428 121.5611 120.4861 119.9443 119.5634 119.7456 119.3158 120.9272 111.289 108.6054 111.1298 108.5199 110.8292 106.2804 118.5561 121.8322 119.6109 118.6156 121.7403 119.6434 123.5169 122.6983 113.762 118.5472 118.5812 122.8702 111.9805 108.786 112.3704 108.4989 109.2498 105.6946 122.1302 111.0776 126.783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 9 9 42 42 1 1 28 28 24 24 37 37 14 14 37 37 7 7 8 8 1 1 18 18 1 1 17 17 9 9 16 16 9 9 15 15 10 10 20 20 10 10 19 19 13 13 29 29 13 13 30 30 12 12 31 31 12 12 32 32 26 26 35 35 36 36 24 24 24 35 35 35 36 36 36 17 17 38 38 18 18 39 39 21 21 40 40 41 1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 9 9 9 9 9 9 12 12 12 12 12 12 27 27 13 13 13 13 14 14 14 14 24 24 24 24 25 25 25 25 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 27 13 28 13 28 13 28 17 18 17 18 17 18 6 26 15 16 15 16 19 20 19 20 4 21 4 21 22 23 22 23 22 31 22 31 23 32 23 32 19 29 19 29 20 30 20 30 15 33 15 33 16 34 16 34 14 33 14 33 14 34 14 34 25 38 25 38 25 39 25 39 4 10 4 10 4 10 27 40 41 27 40 41 27 40 41 11 23 11 23 11 22 11 22 5 6 5 6 5 168.2612 44.3237 -59.5071 176.5554 53.979 -69.9585 -19.3447 160.8185 -153.4625 26.7007 93.5792 -86.2576 1.445 -177.5229 -109.5011 72.451 7.6678 -170.3801 178.202 -2.2319 -0.605 178.9611 1.5237 -176.7821 -179.6711 2.0231 -0.1239 -179.7024 -179.8728 0.5486 -179.6336 2.449 0.1932 -177.7243 179.307 -2.3284 -0.5192 177.8455 -175.7322 2.9048 2.3088 -179.0541 177.7299 -1.5915 -0.3952 -179.7166 -179.4035 -0.315 1.0141 -179.8975 -178.663 0.1205 0.8941 179.6777 -2.6282 178.2799 178.732 -0.36 -1.1912 -179.9548 178.1179 -0.6457 0.5138 -179.1743 178.4006 -1.2874 0.1234 179.7969 -178.222 1.4515 24.531 -157.1475 -94.8669 83.4546 148.5677 -33.1108 -157.664 -37.7495 78.9288 -38.2152 81.6993 -161.6224 78.1292 -161.9562 -45.278 179.5184 -0.9222 -0.7864 178.7729 -179.8463 0.5945 0.4731 -179.0861 -165.6886 15.4026 74.2291 -104.6797 -40.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.25209999999976 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444724 0.000000 1.439606 2.520044 0.000000 7.207236 8.584001 6.653752 0.000000 12.199792 13.570478 11.613110 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1.406364 3.772366 5.035703 4.100246 4.135178 2.482702 0.000000 5.099629 6.378159 5.479297 4.390977 8.536754 7.559467 7.789732 7.127060 3.764079 2.429040 6.946211 4.994628 2.454984 1.424419 1.402576 2.823917 5.754736 4.743294 0.000000 4.760420 6.243526 4.395942 2.911132 7.888962 7.340574 8.915525 7.927853 3.736376 2.501316 7.873294 5.181291 2.463656 1.425424 2.838492 1.404015 6.367553 4.746886 2.461988 0.000000 9.105535 10.631607 8.744994 2.459501 3.750715 2.888276 11.015574 9.506035 8.080746 2.458462 9.948810 8.940583 6.673883 3.840513 6.175884 5.973703 9.945122 8.085994 4.844133 4.585100 0.000000 4.162302 4.482954 5.200590 9.387110 13.790642 12.306071 2.768022 3.650801 5.175217 8.073237 2.495547 2.414537 5.453942 7.035762 5.369221 6.360805 1.409734 2.855314 6.230340 7.082731 10.159109 0.000000 4.165884 5.236920 4.491481 7.511379 11.799024 10.301693 3.650362 2.768903 5.117931 6.533651 2.495409 2.414142 4.872655 5.686381 4.862035 5.286731 2.854063 1.410420 5.304690 5.667268 8.343643 2.481553 0.000000 7.687101 9.214816 7.277173 1.264838 4.932148 4.309363 10.290507 8.882493 6.674741 1.400078 9.197168 7.682267 5.288385 2.543119 4.985662 4.478579 8.766270 6.900953 3.776365 3.078741 1.533967 9.127248 7.350283 0.000000 4.650369 5.357119 5.341418 8.729501 12.927495 11.338960 2.382028 2.382250 5.621328 7.511930 1.489655 2.746576 5.579911 6.638748 5.415429 6.264023 2.426652 2.427405 5.999320 6.749674 9.392856 1.413080 1.412402 8.457769 0.000000 10.183231 11.718766 9.653798 2.848518 2.403009 2.475746 12.440312 10.846686 9.162964 3.759453 11.334809 10.169426 7.789326 5.041228 7.454570 6.911242 11.254467 9.299124 6.178000 5.513874 1.537485 11.531269 9.628737 2.535644 10.752230 0.000000 11.467135 13.025728 10.938598 4.224447 1.399397 1.251890 13.122074 11.412021 10.521593 4.977307 12.026158 11.296395 9.129567 6.329509 8.700289 8.299014 12.338156 10.333944 7.373437 6.895118 2.529550 12.484744 10.504980 3.848076 11.601359 1.514013 0.000000 2.445992 2.864972 3.703123 7.413302 12.192993 11.413692 7.471423 7.713834 1.039202 6.184769 6.942531 3.328709 2.069643 4.797643 2.626698 3.340867 3.747250 4.255417 4.014588 4.523148 8.634071 4.930336 5.323707 7.303884 5.574031 9.793661 11.123611 0.000000 4.116773 4.988077 5.105465 6.420639 10.699064 9.671228 6.875716 6.855868 2.750066 4.595220 6.293531 4.002669 2.191681 3.446321 1.097067 3.453606 4.360107 4.339841 2.167142 3.935505 7.003604 4.979758 4.956310 5.924720 5.219975 8.342765 9.532032 2.448583 0.000000 3.327745 4.669129 2.697328 4.712511 9.790213 9.393187 9.028497 8.333562 2.638525 4.667128 8.054057 4.439464 2.172920 3.443289 3.441502 1.093826 5.700524 4.404797 3.917422 2.172930 6.700481 6.739893 5.684994 5.170932 6.701163 7.482764 8.892164 3.658418 4.350425 0.000000 2.942293 2.602736 4.369721 9.613403 14.359157 13.154776 4.861367 5.792566 3.992901 8.382184 4.683923 2.174603 4.801872 7.116782 5.065682 5.858573 1.094883 3.462118 6.278335 6.922646 10.698957 2.192283 3.948067 9.478695 3.434572 11.996901 13.137275 3.579921 4.617466 6.047143 0.000000 2.954078 4.429292 2.657349 6.082654 10.820343 9.686099 5.791589 4.860913 3.869064 5.566585 4.683039 2.175997 3.551980 4.547574 4.082003 3.532574 3.462920 1.094321 4.562940 4.049048 7.467530 3.948813 2.191467 6.218933 3.433888 8.576327 9.644471 4.466163 4.583303 3.696656 4.346430 0.000000 5.975754 7.173943 6.475977 4.900303 8.486576 7.352329 7.778637 7.160170 4.654020 2.642416 7.018643 5.655051 3.446947 2.189462 2.165710 3.921279 6.233276 5.382131 1.097390 3.457537 4.798262 6.523967 5.709946 4.038964 6.255096 6.223764 7.282686 4.726585 2.487924 5.014711 6.763956 5.331716 0.000000 5.461611 6.965431 4.800409 2.194411 7.282590 6.938531 9.686350 8.521768 4.615391 2.745403 8.579212 5.947810 3.456241 2.178252 3.929349 2.176201 7.214203 5.389974 3.447057 1.090945 4.311890 7.917482 6.298043 2.786622 7.489067 4.987182 6.389011 5.480479 5.026335 2.518119 7.801077 4.540179 4.354687 0.000000 9.257109 10.814821 8.891556 3.006096 3.981197 2.491580 10.533499 8.891382 8.418049 2.906975 9.452101 8.879917 7.014440 4.231531 6.466048 6.365889 9.848362 7.902988 5.143126 5.009702 1.108664 9.921650 7.990119 2.160410 9.032992 2.162371 2.605858 8.958505 7.248014 7.106916 10.680169 7.320374 5.030749 4.775505 0.000000 9.409895 10.871978 9.223850 3.304254 4.095413 3.198473 11.122423 9.755022 8.223041 2.593634 10.136753 9.220883 6.816736 3.994188 6.130960 6.303930 10.122419 8.462693 4.746460 4.974914 1.106697 10.312216 8.683987 2.191293 9.616116 2.190596 2.946527 8.664265 6.845060 7.130373 10.828802 7.952304 4.487392 4.893680 1.772524 0.000000 7.362702 8.773773 7.393723 3.220118 6.193645 5.118472 9.214696 8.083380 6.161061 1.023597 8.272502 7.118954 4.764761 2.076277 3.936510 4.523245 7.952641 6.490862 2.536848 3.383123 2.508181 8.192423 6.777148 2.061234 7.624614 3.956385 4.984222 6.525057 4.621989 5.501343 8.620717 6.110392 2.299833 3.750888 2.847550 2.249964 0.000000 5.039340 5.096152 6.181659 10.388608 14.698091 13.149537 2.419293 3.969331 5.988864 8.963721 2.689003 3.422988 6.345899 7.950520 6.163104 7.345471 2.192488 3.947537 7.040075 8.076921 11.044812 1.092897 3.458380 10.066359 2.171951 12.452721 13.373755 5.600359 5.626629 7.743764 2.560824 5.041122 7.228034 8.946031 10.789779 11.134483 9.004185 0.000000 5.043981 6.227627 5.118345 7.242686 11.262663 9.675318 3.969878 2.421111 5.899949 6.401063 2.689565 3.422174 5.453630 5.757435 5.372944 5.661430 3.946304 2.192096 5.553757 5.800414 7.949367 3.458695 1.092833 7.076947 2.171638 9.198660 9.960293 6.195728 5.586355 6.084871 5.040466 2.558212 5.897055 6.304335 7.474672 8.356084 6.631082 4.338871 0.000000 9.903854 11.461929 9.212471 2.406505 2.770522 3.079637 12.476763 10.815403 9.021430 3.986928 11.316864 9.969389 7.693462 5.098007 7.552093 6.661691 11.138594 9.062050 6.376582 5.292228 2.165639 11.470244 9.463917 2.604111 10.673519 1.108398 2.141420 9.743972 8.517757 7.095843 11.892681 8.245737 6.596937 4.584548 2.633412 3.077311 4.426011 12.441156 9.016035 0.000000 10.486398 11.966784 9.994513 3.237233 2.528366 3.256992 13.129261 11.648145 9.302647 4.075812 12.053079 10.628727 7.958791 5.289112 7.640937 7.091040 11.709806 9.869087 6.392673 5.735348 2.207597 12.076765 10.298083 2.974349 11.395861 1.103639 2.147562 9.912831 8.518633 7.641232 12.380155 9.149810 6.440817 5.219772 3.085067 2.480575 4.261203 12.991662 9.956098 1.763060 0.000000 13.367980 14.930391 12.764896 5.979338 0.995885 2.399200 14.974910 13.194250 12.422464 6.919538 13.875295 13.230132 11.041918 8.261384 10.642714 10.157469 14.289496 12.241266 9.316749 8.758927 4.482308 14.422047 12.392437 5.757735 13.502854 3.271685 1.968751 13.042934 11.475125 10.684320 15.095590 11.520333 9.205493 8.168866 4.530844 4.772242 6.910571 15.310289 11.797043 3.638569 3.485188 0.000000 0.2333517 0.0650602 0.0542438 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= 278 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 99401 LenC2= 14236 LenP2D= 43120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 279 279 279 279 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1704.68677007665 -1704.86043282299 -0.173662746345 -1702.48641153110 2.374021291889 -1704.59496979772 -2.108558266613 -1705.07684274941 -0.481872951695 -1705.37006846272 -0.293225713308 -1705.49199508706 -0.121926624340 -1705.58814655737 -0.096151470308 -1705.59495081288 -0.006804255517 -1705.59848341656 -0.003532603673 -1705.59999381268 -0.001510396123 -1705.60019900051 -0.000205187836 -1705.60027286488 -0.000073864366 -1705.60028536211 -0.000012497231 -1705.60026228331 0.000023078804 -1705.60026426965 -0.000001986339 -1705.60026324603 0.000001023620 -1705.60026669306 -0.000003447030 -1705.60026690819 -0.000000215134 -1705.60026695343 -0.000000045236 -1705.60026695420 -0.000000000768 -1705.60026695419 0.000000000005 -1705.60026695426 -0.000000000075 -1705.60026695 23 1.701190110429e+03 -8.954811507107e+03 3.072007273332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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. -1.20967254e+00 4.85207121e-01 -1.78017356e+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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043209583 -0.077551902 -0.084781083 0.155794366 0.086486068 -0.052629631 -0.088572337 0.048615146 0.162537859 0.017285061 -0.003852076 0.069170048 -0.014457556 0.004654885 0.027245775 -0.004898058 -0.028936601 -0.063965134 0.080062971 -0.029120226 -0.045591866 -0.065785724 -0.054634780 0.045506369 -0.034216201 0.008470144 -0.036226664 0.007524453 0.002251449 0.006028635 -0.012144484 0.071622285 0.000253378 0.009300708 -0.049266237 0.001124285 0.012562777 0.000801911 0.001339183 -0.019027347 -0.006415882 -0.004624169 0.005298657 0.001405266 -0.001501999 0.003310454 0.001976842 0.008789306 0.012714887 0.006601346 -0.009461604 -0.014936213 0.000876095 0.008529890 -0.004042666 0.001035458 -0.000956483 -0.007680599 -0.001634254 0.013175677 -0.004494377 -0.004473284 -0.007823847 0.008584973 -0.003846254 -0.004458205 -0.007137389 -0.006682749 0.004660747 -0.011924937 0.006222765 -0.071929006 -0.000978942 0.004207665 -0.000168012 0.009426134 0.004382194 0.007693623 0.003633420 0.021468949 0.045970128 0.008276914 -0.002543010 0.008396552 0.003776001 -0.000207651 -0.003910084 -0.000746511 0.000340369 -0.004026889 -0.002391099 0.000053221 0.001764253 0.002866252 -0.000131905 -0.000544630 -0.003018751 -0.001076211 -0.004336201 0.002350361 0.000392574 -0.006019147 0.000119815 0.003331773 0.003360752 0.002398534 -0.000641481 0.001219637 -0.003434042 -0.001264079 0.000469338 -0.001993713 -0.000062124 0.001361033 0.002137358 0.000863315 -0.001331590 -0.004063459 0.002389608 -0.007083591 -0.001608846 -0.005964070 -0.003964254 0.003338737 -0.000144554 -0.003262382 0.162537859 0.032962407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1705.69429815787 -1705.69430628758 -0.000008129711 -1705.69430540157 0.000000886010 -1705.69430635044 -0.000000948864 -1705.69430637783 -0.000000027388 -1705.69430639651 -0.000000018686 -1705.69430640456 -0.000000008046 -1705.69430640501 -0.000000000452 -1705.69430640511 -0.000000000103 -1705.69430640510 0.000000000010 -1705.69430641 10 1.698750081415e+03 -8.845236022288e+03 3.019082932495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -88.306218 -18.825114 -18.821821 -18.821806 -18.786627 -18.786419 -18.782810 -18.768918 -14.232416 -14.075525 -14.054472 -10.054525 -10.036542 -10.005432 -9.992280 -9.988606 -9.972307 -9.969296 -9.968841 -9.968512 -9.968202 -9.945088 -9.944168 -9.939330 -9.935439 -9.931972 -9.928615 -7.898000 -5.918217 -5.915915 -5.914830 -1.131572 -1.031940 -0.988648 -0.982854 -0.976690 -0.951735 -0.901405 -0.895820 -0.865219 -0.850231 -0.792018 -0.776010 -0.752513 -0.739921 -0.711290 -0.702948 -0.689232 -0.654573 -0.627583 -0.612032 -0.606338 -0.585633 -0.563662 -0.557804 -0.545041 -0.524394 -0.517381 -0.496039 -0.490117 -0.486854 -0.483152 -0.481166 -0.464096 -0.457327 -0.449517 -0.449448 -0.435582 -0.434781 -0.431104 -0.424690 -0.416594 -0.412636 -0.409921 -0.405724 -0.403039 -0.390106 -0.385786 -0.383529 -0.370461 -0.368204 -0.363850 -0.351446 -0.344684 -0.337562 -0.332601 -0.312334 -0.297302 -0.292164 -0.291175 -0.283907 -0.277935 -0.276398 -0.264592 -0.263746 -0.261641 -0.259316 -0.258157 -0.255010 -0.250564 -0.234799 -0.211101 -0.162813 -0.135841 -0.095434 -0.091802 -0.073201 -0.068430 -0.064042 -0.045470 -0.025025 -0.023458 0.003740 0.019000 0.026413 0.034560 0.042936 0.052631 0.066540 0.077690 0.081104 0.084649 0.097779 0.112160 0.115497 0.117738 0.119941 0.130407 0.131612 0.133129 0.135163 0.144628 0.146166 0.157119 0.160326 0.164991 0.168379 0.178530 0.182082 0.188933 0.193839 0.199997 0.210908 0.212186 0.222834 0.223859 0.240437 0.249885 0.257029 0.257486 0.270278 0.274448 0.276737 0.280733 0.286462 0.291885 0.297246 0.301356 0.304196 0.305743 0.315013 0.315957 0.320948 0.329697 0.336539 0.337291 0.341247 0.342986 0.346666 0.353235 0.357783 0.360678 0.362471 0.368612 0.375811 0.382874 0.384122 0.389673 0.393259 0.401980 0.405876 0.413850 0.419111 0.419410 0.444273 0.449338 0.456584 0.461334 0.464642 0.468698 0.470412 0.486448 0.495794 0.498680 0.511664 0.519479 0.532035 0.540332 0.551747 0.562058 0.567326 0.574039 0.584458 0.590912 0.597868 0.601731 0.608511 0.612101 0.613699 0.632093 0.642063 0.644416 0.651432 0.654677 0.663520 0.671054 0.677408 0.693331 0.696348 0.717407 0.722135 0.740958 0.749769 0.755926 0.760313 0.777361 0.783914 0.792433 0.802477 0.815227 0.818009 0.829782 0.835564 0.841506 0.863826 0.869786 0.871676 0.876333 0.882327 0.905390 0.912757 0.914206 0.923591 0.930618 0.946753 0.962067 0.969997 1.002535 1.003570 1.005891 1.024190 1.032331 1.040977 1.064438 1.102912 1.123306 1.156689 1.166416 1.177450 1.199980 1.212109 1.281947 1.297057 1.330736 1.348053 1.365886 1.378063 1.408875 1.412347 1.443517 1.457373 1.527017 1.552316 1.569353 1.666678 1.697286 1.723777 5.059481 5.085336 5.114544 7.377362 22.217223 22.264389 22.348642 22.425445 22.484520 22.512638 22.530608 22.546927 22.571962 22.574265 22.595464 22.635707 22.660011 22.681984 22.720953 22.746796 31.319875 31.462533 31.494390 41.411524 41.422430 41.427856 41.436015 41.509490 41.528989 41.533643 191.618379 121.097912 29.116083 29.116148 29.117299 29.118766 29.118630 29.117295 29.117125 22.046781 22.044461 22.046986 15.958134 15.957898 15.954921 15.953465 15.957023 15.956081 15.954429 15.954295 15.954742 15.954190 15.954711 15.954708 15.955838 15.955678 15.954202 15.954116 18.406189 17.467368 17.474659 17.477169 2.500240 2.511404 2.597387 2.456690 2.819292 2.853811 2.854903 2.102277 1.876699 1.581145 1.646235 1.875083 1.502042 1.649446 1.610845 1.873561 2.082796 1.743164 2.584409 1.528102 1.565480 1.686313 1.709328 1.695755 1.687261 2.047841 1.256247 1.837153 1.705268 1.751891 1.424280 1.779893 1.170452 1.981306 2.241242 1.346451 1.321093 1.730334 1.844059 1.464954 1.456156 1.686304 2.361722 1.418898 1.805897 1.638023 1.396551 1.369529 1.893640 1.338338 1.431306 1.660930 2.007756 1.408130 1.320914 1.653651 1.383235 1.930534 2.404916 1.712470 2.243308 2.241605 1.868045 1.944582 2.239892 2.165683 2.340573 1.746611 2.416512 2.401806 1.824091 2.378701 2.786309 1.432943 2.366863 2.074786 1.412716 2.267276 2.669005 2.847177 2.064584 2.801108 1.294912 1.556095 2.747671 1.460773 1.861826 1.372188 1.371803 1.692909 1.840462 1.237534 1.416080 1.895480 1.598216 1.946296 1.722939 1.981857 1.852674 1.795974 1.653783 1.288645 1.376855 1.583106 1.381754 1.532878 1.529898 1.767665 2.039579 1.929236 1.516391 1.825487 1.710478 1.739297 1.602297 1.501527 1.309879 1.567553 1.561915 1.488171 1.585011 1.602670 1.543541 1.621007 1.688858 1.733459 1.465838 1.409755 1.708185 1.695382 1.569869 1.813447 1.693592 1.675257 1.732840 1.774790 1.758156 1.684473 2.113276 2.142895 2.215198 1.838571 1.808152 1.958906 1.968678 2.197916 2.327820 1.850132 2.166177 2.184543 2.019288 2.057137 2.002712 1.880461 2.108296 1.847287 2.384293 2.551564 1.989272 2.665750 2.254742 2.771619 2.265092 2.360171 2.670931 2.356121 2.322012 2.306266 2.738482 2.999675 2.648916 2.683761 2.798341 2.397523 2.559574 2.233378 2.178775 2.302849 2.043970 2.515189 2.468397 2.417754 2.601329 2.442860 2.463666 2.506343 2.302327 2.391748 2.312113 2.585693 2.596557 2.358493 2.652387 2.677766 2.653015 2.594216 2.802703 2.329695 2.841956 2.815391 2.716405 2.602980 2.705863 2.717746 2.794454 2.792549 2.592032 2.737349 2.840351 2.772486 2.816413 2.911800 2.881627 2.969717 2.885433 2.922117 2.925738 2.798646 3.002771 3.023531 2.974415 3.054438 3.050925 2.802466 2.818307 2.656113 2.621457 2.629112 2.720521 2.720601 3.009864 2.981740 2.962881 3.886001 3.190074 3.597185 4.009644 3.153154 3.854260 3.958535 4.828835 4.732866 4.282801 5.158289 5.032947 5.360901 13.884170 13.807468 13.879771 29.745542 57.408322 57.409699 57.406817 57.403813 57.409533 57.408383 57.409915 57.406909 57.400860 57.395841 57.390722 57.377238 57.397233 57.397713 57.384349 57.383044 80.066876 80.071610 80.068222 105.855296 105.853171 105.851719 105.855057 105.842980 105.845052 105.838597 495.394153 1.698750081415D+03 PT17173.100S 2017-11-19T19:12:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.171477 -0.560623 -0.521615 -0.224656 -0.414907 -0.212656 -0.174173 -0.172104 -0.810825 -0.479312 0.039507 -0.122151 0.558190 0.498799 -0.419214 -0.375694 -0.218168 -0.133004 -0.456781 -0.358691 -0.574361 -0.342356 -0.361537 0.234336 0.372886 -0.476252 0.176487 0.361048 0.235450 0.306740 0.289953 0.276636 0.232893 0.309483 0.269261 0.244966 0.307856 0.294948 0.296274 0.287168 0.267363 0.377359 0.00000 -18.78642 -18.78281 -18.76892 -14.23242 -14.07552 -14.05447 -10.05453 -10.03654 -10.00543 -9.99228 -9.98861 -9.97231 -9.96930 -9.96884 -9.96851 -9.96820 -9.94509 -9.94417 -9.93933 -9.93544 -9.93197 -9.92861 -7.89800 -5.91822 -5.91591 -5.91483 -1.13157 -1.03194 -0.98865 -0.98285 -0.97669 -0.95173 -0.90140 -0.89582 -0.86522 -0.85023 -0.79202 -0.77601 -0.75251 -0.73992 -0.71129 -0.70295 -0.68923 -0.65457 -0.62758 -0.61203 -0.60634 -0.58563 -0.56366 -0.55780 -0.54504 -0.52439 -0.51738 -0.49604 -0.49012 -0.48685 -0.48315 -0.48117 -0.46410 -0.45733 -0.44952 -0.44945 -0.43558 -0.43478 -0.43110 -0.42469 -0.41659 -0.41264 -0.40992 -0.40572 -0.40304 -0.39011 -0.38579 -0.38353 -0.37046 -0.36820 -0.36385 -0.35145 -0.34468 -0.33756 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-0.000000039 0.000001031 -0.000001812 0.000000161 -0.000000735 -0.000002188 0.000001047 -0.000002858 0.000002517 -0.000000990 -0.000001650 0.000000949 0.000000052 -0.000001441 -0.000000300 378.25209999999976 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000211419 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H15N3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.25209999999976 0 1 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9742.inp" -scrdir="/scratch/" chk=000211419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211419 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 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000090 0.000024 0.080536 0.026595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.062871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2421.7086929630 308 720 308 102 102 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 42 42 42 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 0 378.25209999999976 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625872 0.000000 1.623824 2.867966 0.000000 7.518538 9.064412 6.863237 0.000000 12.549405 14.097384 11.943629 5.106753 0.000000 11.709485 13.279382 11.247986 4.855308 2.321424 0.000000 6.835958 7.241719 7.665238 10.721706 14.496747 12.682512 0.000000 6.838705 7.694181 7.242867 9.260271 12.774265 10.912077 2.281796 0.000000 2.011264 2.894339 2.900449 6.647300 11.558422 10.861588 7.720296 7.683731 0.000000 6.820256 8.287740 6.678207 2.348559 6.129341 5.267260 9.301501 8.109527 5.677771 0.000000 6.139994 6.796717 6.781821 9.570603 13.388234 11.613856 1.289816 1.289685 7.037826 8.286389 0.000000 1.903853 2.842796 2.825411 7.706669 12.501181 11.334090 4.970151 4.970712 3.183930 6.739362 4.236226 0.000000 2.906974 4.150765 3.360665 5.350706 10.190100 9.456167 7.708839 7.339782 1.414858 4.264374 6.891761 3.543603 0.000000 5.451951 6.890700 5.406669 2.989549 7.439884 6.642029 8.586259 7.607743 4.259940 1.419061 7.598785 5.516664 2.846724 0.000000 3.929612 5.069922 4.592616 5.384226 9.839122 8.911247 7.297786 6.959354 2.494235 3.724133 6.545631 3.996272 1.427372 2.454247 0.000000 3.490311 4.905418 3.243419 4.264058 9.280356 8.730529 8.514859 7.808405 2.440875 3.767065 7.550604 4.249910 1.426017 2.447243 2.456288 0.000000 2.846936 3.088708 4.065401 8.914271 13.585188 12.301556 4.177118 4.808028 3.970537 7.712965 3.784114 1.406419 4.494394 6.517217 4.685153 5.439121 0.000000 2.852061 4.106518 3.104899 6.914359 11.561609 10.299995 4.808604 4.178720 3.898815 6.087858 3.785044 1.406364 3.772365 5.035703 4.100246 4.135178 2.482702 0.000000 5.099628 6.378159 5.479296 4.390977 8.536754 7.559466 7.789732 7.127060 3.764079 2.429041 6.946210 4.994628 2.454984 1.424419 1.402576 2.823916 5.754735 4.743293 0.000000 4.760420 6.243526 4.395942 2.911131 7.888962 7.340573 8.915526 7.927853 3.736377 2.501316 7.873294 5.181291 2.463656 1.425424 2.838493 1.404015 6.367553 4.746886 2.461988 0.000000 9.105535 10.631607 8.744994 2.459501 3.750715 2.888275 11.015574 9.506036 8.080746 2.458462 9.948810 8.940584 6.673883 3.840513 6.175885 5.973703 9.945122 8.085994 4.844134 4.585100 0.000000 4.162302 4.482954 5.200591 9.387111 13.790642 12.306071 2.768022 3.650801 5.175217 8.073237 2.495547 2.414538 5.453943 7.035763 5.369221 6.360805 1.409734 2.855315 6.230340 7.082731 10.159110 0.000000 4.165884 5.236919 4.491481 7.511379 11.799025 10.301693 3.650362 2.768904 5.117931 6.533651 2.495410 2.414142 4.872655 5.686381 4.862035 5.286731 2.854063 1.410420 5.304689 5.667269 8.343643 2.481553 0.000000 7.687101 9.214817 7.277173 1.264838 4.932148 4.309362 10.290508 8.882494 6.674741 1.400079 9.197168 7.682267 5.288385 2.543119 4.985662 4.478579 8.766270 6.900953 3.776365 3.078740 1.533967 9.127249 7.350284 0.000000 4.650369 5.357118 5.341418 8.729501 12.927495 11.338959 2.382028 2.382250 5.621327 7.511930 1.489656 2.746576 5.579911 6.638748 5.415428 6.264022 2.426651 2.427406 5.999318 6.749674 9.392856 1.413080 1.412401 8.457769 0.000000 10.183231 11.718766 9.653798 2.848519 2.403009 2.475745 12.440312 10.846687 9.162964 3.759453 11.334809 10.169427 7.789326 5.041228 7.454571 6.911243 11.254467 9.299124 6.178001 5.513874 1.537485 11.531269 9.628738 2.535644 10.752230 0.000000 11.467136 13.025728 10.938598 4.224448 1.399396 1.251889 13.122074 11.412022 10.521594 4.977307 12.026159 11.296395 9.129567 6.329509 8.700289 8.299014 12.338156 10.333944 7.373437 6.895118 2.529551 12.484745 10.504980 3.848077 11.601359 1.514013 0.000000 2.445992 2.864972 3.703123 7.413301 12.192993 11.413691 7.471424 7.713835 1.039201 6.184768 6.942531 3.328709 2.069643 4.797643 2.626697 3.340867 3.747250 4.255417 4.014587 4.523148 8.634071 4.930337 5.323707 7.303884 5.574031 9.793661 11.123611 0.000000 4.116773 4.988077 5.105465 6.420639 10.699064 9.671228 6.875715 6.855868 2.750066 4.595221 6.293531 4.002669 2.191682 3.446321 1.097067 3.453606 4.360106 4.339841 2.167142 3.935506 7.003604 4.979758 4.956310 5.924721 5.219974 8.342766 9.532033 2.448583 0.000000 3.327744 4.669129 2.697328 4.712511 9.790213 9.393187 9.028497 8.333562 2.638524 4.667129 8.054057 4.439464 2.172919 3.443289 3.441502 1.093826 5.700524 4.404797 3.917422 2.172930 6.700481 6.739893 5.684993 5.170932 6.701162 7.482765 8.892164 3.658418 4.350424 0.000000 2.942293 2.602736 4.369721 9.613403 14.359157 13.154776 4.861367 5.792567 3.992902 8.382184 4.683923 2.174603 4.801872 7.116783 5.065682 5.858573 1.094883 3.462119 6.278335 6.922647 10.698957 2.192283 3.948067 9.478695 3.434572 11.996902 13.137276 3.579922 4.617466 6.047143 0.000000 2.954078 4.429291 2.657349 6.082654 10.820344 9.686099 5.791589 4.860913 3.869065 5.566585 4.683039 2.175997 3.551980 4.547575 4.082004 3.532574 3.462920 1.094320 4.562940 4.049048 7.467530 3.948814 2.191467 6.218933 3.433888 8.576328 9.644472 4.466163 4.583304 3.696656 4.346430 0.000000 5.975754 7.173943 6.475977 4.900302 8.486576 7.352328 7.778638 7.160171 4.654020 2.642416 7.018644 5.655051 3.446947 2.189461 2.165710 3.921279 6.233276 5.382131 1.097390 3.457537 4.798261 6.523967 5.709946 4.038964 6.255096 6.223764 7.282687 4.726585 2.487925 5.014711 6.763956 5.331717 0.000000 5.461611 6.965432 4.800409 2.194410 7.282590 6.938531 9.686350 8.521770 4.615391 2.745402 8.579213 5.947810 3.456241 2.178252 3.929349 2.176201 7.214204 5.389974 3.447057 1.090945 4.311890 7.917482 6.298044 2.786622 7.489067 4.987182 6.389011 5.480479 5.026335 2.518120 7.801078 4.540180 4.354687 0.000000 9.257109 10.814821 8.891555 3.006096 3.981197 2.491580 10.533499 8.891382 8.418049 2.906974 9.452101 8.879916 7.014439 4.231530 6.466048 6.365889 9.848362 7.902988 5.143125 5.009701 1.108664 9.921650 7.990119 2.160410 9.032992 2.162371 2.605858 8.958505 7.248014 7.106915 10.680168 7.320374 5.030748 4.775505 0.000000 9.409895 10.871978 9.223850 3.304254 4.095414 3.198472 11.122422 9.755022 8.223040 2.593633 10.136753 9.220883 6.816735 3.994187 6.130960 6.303930 10.122418 8.462693 4.746460 4.974913 1.106697 10.312216 8.683987 2.191293 9.616115 2.190596 2.946528 8.664264 6.845060 7.130372 10.828802 7.952304 4.487391 4.893679 1.772523 0.000000 7.362702 8.773773 7.393723 3.220118 6.193645 5.118471 9.214696 8.083381 6.161061 1.023597 8.272503 7.118954 4.764761 2.076277 3.936510 4.523245 7.952641 6.490862 2.536848 3.383122 2.508181 8.192423 6.777148 2.061234 7.624613 3.956385 4.984223 6.525057 4.621989 5.501343 8.620717 6.110393 2.299833 3.750887 2.847550 2.249963 0.000000 5.039339 5.096152 6.181659 10.388608 14.698090 13.149536 2.419293 3.969332 5.988864 8.963720 2.689003 3.422988 6.345898 7.950520 6.163104 7.345470 2.192487 3.947537 7.040074 8.076921 11.044812 1.092897 3.458379 10.066359 2.171951 12.452721 13.373755 5.600358 5.626628 7.743763 2.560824 5.041122 7.228034 8.946031 10.789778 11.134482 9.004185 0.000000 5.043981 6.227627 5.118345 7.242686 11.262662 9.675317 3.969878 2.421112 5.899949 6.401063 2.689566 3.422175 5.453629 5.757435 5.372944 5.661429 3.946304 2.192096 5.553756 5.800414 7.949367 3.458696 1.092834 7.076947 2.171638 9.198660 9.960293 6.195728 5.586356 6.084871 5.040467 2.558211 5.897056 6.304335 7.474672 8.356084 6.631082 4.338871 0.000000 9.903855 11.461929 9.212471 2.406505 2.770522 3.079637 12.476764 10.815404 9.021430 3.986928 11.316865 9.969390 7.693462 5.098007 7.552093 6.661691 11.138594 9.062050 6.376583 5.292228 2.165639 11.470245 9.463918 2.604111 10.673519 1.108398 2.141420 9.743971 8.517757 7.095844 11.892682 8.245738 6.596936 4.584548 2.633412 3.077311 4.426012 12.441156 9.016035 0.000000 10.486399 11.966784 9.994513 3.237234 2.528366 3.256992 13.129262 11.648146 9.302648 4.075812 12.053080 10.628728 7.958792 5.289112 7.640937 7.091041 11.709806 9.869088 6.392674 5.735348 2.207597 12.076766 10.298084 2.974349 11.395861 1.103640 2.147563 9.912831 8.518634 7.641233 12.380155 9.149811 6.440817 5.219772 3.085068 2.480576 4.261204 12.991662 9.956099 1.763060 0.000000 13.367980 14.930391 12.764896 5.979338 0.995886 2.399200 14.974910 13.194251 12.422464 6.919538 13.875295 13.230132 11.041918 8.261384 10.642714 10.157469 14.289496 12.241265 9.316750 8.758927 4.482308 14.422047 12.392438 5.757735 13.502854 3.271684 1.968751 13.042934 11.475125 10.684320 15.095590 11.520333 9.205493 8.168865 4.530845 4.772243 6.910571 15.310289 11.797043 3.638569 3.485189 0.000000 C16H15N3O7S 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 0 378.25209999999976 AuxInfo=1/0/N:19,20,15,16,22,23,17,18,21,26,14,13,25,12,24,27,10,9,11,4,5,6,7,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,23.1,24.1,25.1,26.1/rA:42SO1O1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s1;;s7s8;s1;s9;s10;s13;s13;s12;s12;s14s15;s14s16;;s17;s18;s4s10s21;s11s22s23;s21;s5s6s26;s9;s15;s16;s17;s18;s19;s20;s21;s21;s10;s22;s23;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2333517 0.0650602 0.0542438 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= 19306 NPrTT= 99401 LenC2= 14236 LenP2D= 43120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1704.68812383827 -1704.68467180177 0.003452036505 -1697.95247257981 6.732199221953 -1703.65565764602 -5.703185066204 -1693.63664423041 10.019013415611 -1705.39239048706 -11.755746256651 -1703.95670038705 1.435690100010 -1705.46771868795 -1.511018300901 -1704.08585241201 1.381866275934 -1705.62332019525 -1.537467783231 -1705.58639020580 0.036929989441 -1705.63484134978 -0.048451143976 -1705.69247506321 -0.057633713430 -1705.69344499193 -0.000969928720 -1705.69406280850 -0.000617816570 -1705.69415735007 -0.000094541568 -1705.69417455301 -0.000017202938 -1705.69418630198 -0.000011748976 -1705.69418965322 -0.000003351237 -1705.69427742972 -0.000087776501 -1705.69427276184 0.000004667882 -1705.69427896915 -0.000006207312 -1705.69427555952 0.000003409636 -1705.69428225839 -0.000006698870 -1705.69428287518 -0.000000616795 -1705.69428292038 -0.000000045197 -1705.69428292190 -0.000000001518 -1705.69428292221 -0.000000000317 -1705.69428292226 -0.000000000045 -1705.69428292233 -0.000000000070 -1705.69428292 30 1.698750287786e+03 -8.845236476659e+03 3.019083212988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 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= 610000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.95D+03 3.10D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.21D+03 8.12D+00. 126 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 3.57D+00 1.90D-01. 126 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.59D-03 4.85D-03. 112 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.35D-06 9.38D-05. 23 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 9.70D-11 9.86D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.54D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 642 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.955 -8.177 271.028 14.995 13.805 181.677 904.973 -76.869 558.665 79.067 53.743 459.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5630.700S 2017-11-19T19:36:01.000+01:00 -88.30621 -18.82511 -18.82182 -18.82181 -18.78663 -18.78641 -18.78281 -18.76891 -14.23242 -14.07552 -14.05447 -10.05453 -10.03653 -10.00543 -9.99227 -9.98860 -9.97230 -9.96929 -9.96884 -9.96851 -9.96820 -9.94509 -9.94416 -9.93933 -9.93544 -9.93197 -9.92861 -7.89800 -5.91821 -5.91591 -5.91483 -1.13157 -1.03194 -0.98865 -0.98285 -0.97669 -0.95174 -0.90140 -0.89582 -0.86522 -0.85023 -0.79201 -0.77601 -0.75251 -0.73992 -0.71129 -0.70295 -0.68923 -0.65457 -0.62758 -0.61203 -0.60634 -0.58563 -0.56366 -0.55780 -0.54504 -0.52439 -0.51738 -0.49604 -0.49012 -0.48685 -0.48315 -0.48116 -0.46409 -0.45733 -0.44952 -0.44945 -0.43558 -0.43478 -0.43110 -0.42469 -0.41659 -0.41263 -0.40992 -0.40573 -0.40304 -0.39011 -0.38578 -0.38353 -0.37046 -0.36820 -0.36385 -0.35144 -0.34468 -0.33756 -0.33260 -0.31233 -0.29730 -0.29216 -0.29117 -0.28391 -0.27793 -0.27640 -0.26459 -0.26374 -0.26164 -0.25932 -0.25816 -0.25501 -0.25056 -0.23479 -0.21110 -0.16281 -0.13584 -0.09543 -0.09180 -0.07320 -0.06843 -0.06404 -0.04547 -0.02502 -0.02345 0.00374 0.01900 0.02641 0.03456 0.04294 0.05263 0.06654 0.07769 0.08111 0.08465 0.09778 0.11216 0.11550 0.11774 0.11995 0.13041 0.13162 0.13314 0.13517 0.14463 0.14618 0.15713 0.16033 0.16499 0.16838 0.17855 0.18207 0.18894 0.19385 0.20001 0.21092 0.21220 0.22285 0.22387 0.24047 0.24990 0.25705 0.25750 0.27029 0.27448 0.27674 0.28074 0.28647 0.29190 0.29726 0.30137 0.30422 0.30577 0.31500 0.31596 0.32095 0.32972 0.33656 0.33730 0.34126 0.34299 0.34667 0.35325 0.35779 0.36069 0.36247 0.36861 0.37582 0.38288 0.38413 0.38967 0.39326 0.40198 0.40589 0.41385 0.41911 0.41942 0.44429 0.44934 0.45659 0.46135 0.46465 0.46869 0.47041 0.48645 0.49580 0.49868 0.51166 0.51947 0.53204 0.54034 0.55175 0.56206 0.56734 0.57404 0.58446 0.59091 0.59788 0.60174 0.60852 0.61211 0.61369 0.63211 0.64207 0.64442 0.65144 0.65468 0.66352 0.67106 0.67742 0.69335 0.69638 0.71740 0.72213 0.74096 0.74977 0.75593 0.76031 0.77735 0.78390 0.79243 0.80249 0.81523 0.81801 0.82978 0.83556 0.84150 0.86383 0.86979 0.87168 0.87634 0.88232 0.90540 0.91276 0.91420 0.92360 0.93062 0.94675 0.96208 0.96999 1.00255 1.00357 1.00590 1.02421 1.03234 1.04099 1.06447 1.10293 1.12331 1.15669 1.16642 1.17745 1.19998 1.21212 1.28195 1.29708 1.33075 1.34807 1.36589 1.37807 1.40888 1.41236 1.44352 1.45737 1.52702 1.55232 1.56936 1.66668 1.69729 1.72377 5.05949 5.08533 5.11455 7.37736 22.21723 22.26439 22.34864 22.42545 22.48453 22.51264 22.53061 22.54693 22.57197 22.57427 22.59547 22.63571 22.66002 22.68199 22.72096 22.74680 31.31987 31.46253 31.49439 41.41153 41.42243 41.42785 41.43602 41.50949 41.52900 41.53364 191.61838 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 S O O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.950575 -0.519108 -0.507279 -0.246017 -0.410318 -0.241300 -0.195806 -0.195193 -0.492285 -0.455672 0.026894 -0.126394 0.314462 0.497630 -0.343212 -0.309820 -0.221287 -0.172997 -0.431260 -0.340396 -0.565222 -0.331509 -0.337290 0.228728 0.391968 -0.469220 0.193791 0.278053 0.231968 0.287905 0.297477 0.297019 0.228742 0.316667 0.284831 0.232318 0.313679 0.298981 0.298855 0.298991 0.261064 0.380989 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 26 27 S O O O O O O O N N N C C C C C C C C C C C C C C C C 0.950575 -0.519108 -0.507279 -0.246017 -0.029330 -0.241300 -0.195806 -0.195193 -0.214232 -0.141993 0.026894 -0.126394 0.314462 0.497630 -0.111244 -0.021915 0.076189 0.124022 -0.202518 -0.023729 -0.048073 -0.032528 -0.038435 0.228728 0.391968 0.090835 0.193791 0.00000 -1.73017315e+00 5.08440699e-01 2.21280398e+00 4.33955292e+02 -8.17698770e+00 2.71028336e+02 1.49954655e+01 1.38048890e+01 1.81676570e+02 -4.2704 -2.4439 -0.0019 -0.0008 0.0011 3.4946 6.1776 14.5777 15.7778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8611 14.4551 15.6479 25.9232 35.2593 41.6631 46.0043 62.3993 67.6864 75.9757 88.0772 102.3149 109.4767 117.8346 143.2606 158.7600 190.6897 199.7018 217.7894 225.0033 236.1826 262.4293 302.6483 324.8339 344.5489 364.1466 385.5802 402.7908 410.4290 411.9352 428.0987 448.2725 472.0570 496.8148 501.9171 505.2440 519.0717 555.0567 568.6710 599.0146 611.6425 627.6541 647.1721 660.9195 661.0709 675.2190 700.9104 730.1212 733.5404 776.8170 781.6058 800.3391 812.0022 818.6194 834.5096 843.1340 852.4717 865.8419 870.9560 883.3133 941.0492 942.2218 955.7359 989.8116 991.7742 999.5469 999.6880 1000.0535 1016.1711 1036.9407 1051.2925 1085.3318 1096.7142 1102.5688 1120.7745 1150.9962 1168.5471 1178.7436 1184.1968 1208.4818 1214.9129 1239.3926 1242.1330 1260.2928 1273.6864 1279.6378 1310.4640 1332.3396 1368.6225 1374.9186 1384.4002 1391.6531 1419.5165 1429.2861 1441.9597 1447.7358 1451.6320 1485.7490 1505.6176 1574.3450 1577.3639 1601.8390 1610.4692 1630.4787 1662.3503 2983.6826 3000.6175 3038.0088 3074.7939 3114.2441 3139.1352 3156.6198 3163.9422 3172.9346 3186.3842 3188.7029 3200.8590 3358.1723 3514.9379 3517.9842 9.4426 6.4040 6.5375 7.1109 6.9115 7.8042 6.8927 4.7364 6.0939 4.1647 5.7028 4.6723 6.9735 5.7887 10.3609 7.1223 6.9503 10.0201 8.8055 6.5033 7.8140 7.6900 5.4434 7.3475 6.8073 10.8854 7.5092 5.5892 2.8859 3.4088 3.1597 4.5316 6.8517 4.6123 2.9819 7.1092 2.2240 2.7875 4.2948 3.5067 7.0916 6.4645 1.4342 2.9803 1.4277 8.4868 5.1278 3.8945 3.9815 2.9913 8.2936 2.6912 3.2031 1.5852 1.8071 4.0077 1.2714 1.5273 1.5204 4.5025 1.5797 3.5614 9.9337 2.4120 2.0108 1.8108 1.6402 1.4968 2.1378 2.3456 3.0062 3.8369 2.4494 1.2814 1.3852 1.4636 1.2373 1.8182 1.2109 1.1934 8.1881 2.5863 1.3401 1.5154 2.0454 1.2461 1.4994 1.6041 6.3123 2.5721 2.5564 5.8320 7.0686 3.9218 1.0771 2.1507 1.1018 2.1658 2.7066 5.0946 6.0003 8.4136 5.6126 4.8904 8.0511 1.0605 1.0642 1.0989 1.0964 1.0875 1.0969 1.0907 1.0907 1.0915 1.0949 1.0963 1.0956 1.0756 1.0640 1.0764 0.0002 0.0008 0.0009 0.0028 0.0051 0.0080 0.0086 0.0109 0.0164 0.0142 0.0261 0.0288 0.0492 0.0474 0.1253 0.1058 0.1489 0.2354 0.2461 0.1940 0.2568 0.3120 0.2938 0.4568 0.4761 0.8504 0.6578 0.5343 0.2864 0.3408 0.3412 0.5365 0.8996 0.6707 0.4426 1.0692 0.3531 0.5060 0.8183 0.7413 1.5631 1.5005 0.3539 0.7670 0.3676 2.2797 1.4843 1.2232 1.2622 1.0635 2.9852 1.0157 1.2443 0.6259 0.7415 1.6786 0.5444 0.6746 0.6795 2.0698 0.8242 1.8628 5.3461 1.3923 1.1653 1.0659 0.9658 0.8820 1.3006 1.4860 1.9575 2.6629 1.7358 0.9178 1.0252 1.1424 0.9954 1.4884 1.0005 1.0269 7.1207 2.3407 1.2182 1.4181 1.9550 1.2022 1.5171 1.6777 6.9664 2.8648 2.8868 6.6548 8.3920 4.7203 1.3195 2.6559 1.3680 2.8168 3.6149 7.4397 8.7960 12.7195 8.5767 7.6599 13.1084 5.5625 5.6454 5.9757 6.1071 6.2142 6.3683 6.4035 6.4331 6.4744 6.5499 6.5676 6.6134 7.1464 7.7451 7.8490 0.0799 0.2702 1.0132 0.4072 4.1867 2.9006 0.0504 0.3639 0.1508 5.8206 3.8579 2.0272 2.2573 3.5325 23.5111 29.5365 7.9756 8.3622 1.4270 2.8866 0.5240 11.6338 4.9081 18.9606 4.4577 19.8686 14.2211 11.8923 0.1632 10.4636 13.2837 32.2347 33.2564 106.8788 17.8927 2.4788 22.2062 16.2033 62.8563 7.7751 0.0141 4.6918 132.3351 47.4717 24.9877 17.1236 6.1456 6.6845 0.9682 17.2652 38.9481 9.4214 98.5645 8.3018 172.7709 22.8888 1.6500 34.0122 29.6022 3.4265 0.1940 3.3465 49.4747 2.6649 16.6385 0.7506 1.7223 2.5383 70.9005 15.1422 237.0987 8.1608 83.1601 11.6991 14.4474 51.9106 20.9882 96.9406 63.1073 1.7839 311.5011 0.9516 60.2739 102.2142 16.6888 0.2534 38.6393 128.3154 56.2024 279.1267 22.2886 58.5274 42.7806 82.8366 8.9418 6.7308 53.8451 46.8241 567.9216 118.9402 34.1623 0.7618 163.4199 110.4655 182.0789 15.4506 40.7038 12.4133 7.1660 16.5965 9.9909 4.3226 3.4493 0.2988 2.8728 1.3709 5.9263 19.8423 31.8580 17.6399 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.04 0.00 -0.07 -0.03 -0.03 -0.08 0.08 0.01 -0.08 -0.05 0.00 -0.13 -0.20 0.10 -0.18 -0.13 -0.06 0.29 -0.06 0.00 0.28 0.04 0.04 -0.05 0.08 0.02 -0.06 0.04 -0.04 0.25 -0.01 0.02 0.05 0.02 0.01 -0.05 0.07 0.00 -0.06 0.06 -0.03 -0.05 0.10 -0.03 -0.05 0.04 0.00 0.08 -0.03 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