Gaussian 09 GINC-KIMIK2028 CBGUSER 000286208 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.30989999999974 0 1 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20771.inp" -scrdir="/scratch/" chk=000286208.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 000286208 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 32 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 2 3 4 6 8 9 6 7 13 27 14 15 11 28 12 29 11 12 17 30 31 16 32 19 33 20 34 18 35 36 37 38 22 23 21 39 21 40 41 24 42 25 43 26 44 26 45 46 1.4638 1.4562 1.7352 1.7231 1.3981 1.3976 1.3412 1.49 1.4698 1.094 1.4029 1.4032 1.3952 1.0966 1.3956 1.0953 1.4059 1.4057 1.4925 1.0878 1.0877 1.341 1.1072 1.3975 1.0903 1.3971 1.0901 1.4712 1.0956 1.1017 1.0986 1.0987 1.4053 1.407 1.3986 1.0892 1.399 1.0891 1.0889 1.3973 1.0935 1.396 1.0884 1.398 1.0893 1.3994 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 6 6 7 1 1 5 5 5 14 4 4 11 4 4 12 11 11 12 8 8 10 9 9 10 5 5 16 7 7 19 7 7 20 13 13 18 10 10 10 36 36 37 16 16 22 14 14 21 15 15 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 6 4 6 6 8 9 9 7 13 13 5 27 27 14 15 15 11 28 28 12 29 29 12 17 17 10 30 30 10 31 31 16 32 32 19 33 33 20 34 34 18 35 35 36 37 38 37 38 38 22 23 23 21 39 39 21 40 40 20 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.2898 108.1294 109.2585 108.1539 108.5117 103.4877 119.9676 120.1837 119.8267 120.1622 123.4822 116.3529 125.655 114.9946 119.3164 120.093 119.9298 119.9772 120.3013 119.9105 119.7845 120.2895 120.037 119.67 119.5676 120.2126 120.2124 119.9935 119.9038 120.0998 120.0031 119.9022 120.0921 123.7389 114.9994 121.2308 119.8671 119.9492 120.1827 119.8648 119.9315 120.2037 123.4115 121.3663 115.2217 110.5215 112.5491 112.5539 106.9483 106.9383 106.9947 121.2538 119.2819 119.4621 120.1418 119.8365 120.0217 120.1464 119.8532 120.0002 120.0003 120.0066 119.9931 120.0961 119.9951 119.9078 120.1306 120.0362 119.8323 120.2338 119.6913 120.0749 120.1845 119.8937 119.9216 119.8907 120.079 120.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2 2 3 3 6 6 2 2 3 3 4 4 1 1 9 9 1 1 8 8 7 7 13 13 6 6 13 13 6 6 7 7 5 5 15 15 5 5 14 14 4 4 28 28 4 4 29 29 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 32 32 7 7 33 33 7 7 34 34 13 13 35 35 16 16 23 23 16 16 22 22 14 14 39 39 15 15 40 40 18 18 42 42 18 18 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 9 8 9 8 9 5 27 5 27 5 27 11 28 11 28 12 29 12 29 1 27 1 27 14 15 14 15 16 32 16 32 19 33 19 33 20 34 20 34 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 36 37 38 36 37 38 18 35 18 35 21 39 21 39 21 40 21 40 22 23 22 23 24 42 24 42 25 43 25 43 20 41 20 41 19 41 19 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -148.6835 29.6037 -19.4733 158.8139 95.5035 -86.2092 29.0796 -153.0651 -101.1909 76.6644 144.0884 -38.0564 179.8267 0.5283 1.5333 -177.7651 -179.8234 -0.5126 -1.5337 177.7771 178.0962 0.3257 -2.529 179.7005 -58.0092 122.0306 122.5727 -57.3875 141.5494 -36.4423 -39.0539 142.9545 -179.9391 -0.2951 0.021 179.6651 -179.6272 0.3369 0.4126 -179.6233 -0.6199 179.9921 178.6793 -0.7086 0.6213 -179.967 -178.6921 0.7197 -0.2946 179.0921 -179.2994 0.0873 0.294 -179.1166 179.2989 -0.1117 89.6568 -150.8417 -29.8353 -89.3416 30.1599 151.1663 -178.0682 1.6739 -0.1969 179.5452 -0.3704 179.7072 179.9864 0.064 -0.4982 179.6496 179.5378 -0.3144 30.1414 -150.411 -149.6151 29.8324 179.7073 0.0682 0.2607 -179.3784 179.9984 0.3494 -0.544 179.8069 0.2861 -179.7709 -179.7916 0.1514 0.15 -179.793 -179.9981 0.0589 0.1108 -179.8707 179.7502 -0.2313 0.4568 -179.6742 -179.8935 -0.0244 -0.2017 179.9137 179.7797 -0.1049 -0.0826 179.802 -179.9516 -0.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 276 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 16193 LenP2D= 48894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.18D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00282 0.00475 0.00706 0.00876 0.01502 0.01554 0.01725 0.01771 0.01793 0.01965 0.02000 0.02030 0.02042 0.02065 0.02073 0.02075 0.02085 0.02089 0.02098 0.02101 0.02104 0.02106 0.02110 0.02110 0.02114 0.02115 0.02116 0.02120 0.02123 0.02131 0.02138 0.02176 0.02186 0.02349 0.02481 0.02627 0.02833 0.02962 0.07157 0.07303 0.08774 0.10662 0.13436 0.13939 0.15150 0.15712 0.15796 0.15824 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16020 0.16033 0.16080 0.16105 0.16157 0.16618 0.19647 0.21668 0.21846 0.21987 0.22000 0.22041 0.22095 0.22510 0.22930 0.23086 0.23540 0.23591 0.24014 0.24537 0.24977 0.25204 0.25829 0.26065 0.28516 0.31236 0.32856 0.33349 0.33420 0.33532 0.33801 0.33833 0.34096 0.34226 0.34274 0.34432 0.34534 0.34786 0.34845 0.34892 0.34912 0.34927 0.34944 0.34960 0.34992 0.35014 0.35078 0.35125 0.35957 0.37456 0.41407 0.41621 0.41750 0.41764 0.41844 0.42130 0.44884 0.45020 0.45171 0.45357 0.45376 0.45587 0.45904 0.45955 0.46121 0.46202 0.46268 0.48482 0.53336 0.56687 0.59824 0.72094 0.88794 RFO step: Lambda=-3.61252384D-08. 1 2 3 0.00151032 0.00000149 0.00000000 0.00000094 0.00000001 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 R44 R45 R46 R47 R48 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.10874 3.10107 3.58506 3.54952 2.65147 2.65199 2.59621 2.84478 2.76818 2.06720 2.68419 2.68572 2.67038 2.06994 2.66886 2.06931 2.68389 2.68538 2.86873 2.07147 2.07163 2.59623 2.07131 2.66905 2.07087 2.66780 2.06998 2.77751 2.07703 2.09245 2.08620 2.08567 2.69767 2.69389 2.67195 2.07022 2.67362 2.07043 2.07037 2.66047 2.06986 2.66454 2.07367 2.67838 2.07046 2.67240 2.07035 2.07046 2.12034 1.86087 1.94777 1.85544 1.84990 1.80248 2.05552 2.07260 2.15379 2.01027 2.16347 2.10942 2.22541 1.88596 2.17075 2.09909 2.10793 2.07557 2.05528 2.09695 2.13061 2.05538 2.10299 2.12459 2.07263 2.10573 2.10443 2.11442 2.08337 2.08537 2.11455 2.08354 2.08508 2.17028 2.01200 2.09953 2.10384 2.08179 2.09728 2.10207 2.08581 2.09504 2.19501 2.07420 2.01388 1.93353 1.94770 1.94768 1.87151 1.87266 1.88730 2.14985 2.06969 2.06365 2.09773 2.08918 2.09626 2.09935 2.08834 2.09549 2.08777 2.09785 2.09757 2.10427 2.09598 2.08285 2.11426 2.07767 2.09125 2.10316 2.08831 2.09170 2.09355 2.09371 2.09592 2.08746 2.09714 2.09858 -2.62713 0.46223 -0.34181 2.74754 1.60149 -1.59234 0.12954 -3.06029 -2.21360 0.87975 2.12221 -1.06763 3.11400 0.00032 0.02727 -3.08642 -3.11268 0.00684 -0.02645 3.09307 3.07570 -0.01031 -0.05831 3.13886 -0.90227 2.20199 2.23200 -0.94693 2.96203 -0.12332 -0.17157 3.02626 3.11125 -0.05585 0.00631 3.12238 -3.10458 0.01254 0.00017 3.11730 -0.01083 3.13826 3.10228 -0.03182 0.00917 -3.13851 -3.11006 0.02545 -0.00494 3.12915 -3.11642 0.01767 0.00579 -3.12971 3.11730 -0.01820 1.59472 -2.60447 -0.49071 -1.51622 0.56778 2.68154 -3.11606 0.00995 -0.03337 3.09264 -0.00774 3.12935 -3.12360 0.01350 -0.00524 3.13057 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0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00010 0.00007 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00006 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00010 -0.00010 -0.00020 -0.00011 0.00001 0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00009 0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00010 0.00011 -0.00001 0.00013 0.00007 -0.00022 -0.00003 0.00001 0.00003 0.00004 0.00007 -0.00011 0.00001 -0.00012 0.00011 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00202 -0.00193 -0.00194 -0.00185 -0.00198 -0.00188 0.00004 -0.00028 -0.00006 -0.00037 -0.00008 -0.00040 0.00014 0.00023 0.00004 0.00013 -0.00011 -0.00009 -0.00001 0.00001 -0.00018 0.00017 0.00003 0.00038 -0.00050 -0.00049 -0.00070 -0.00068 0.00062 0.00026 0.00083 0.00047 0.00003 0.00009 0.00002 0.00008 0.00000 0.00005 0.00001 0.00006 -0.00003 -0.00001 -0.00012 -0.00010 -0.00004 -0.00001 -0.00006 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00006 0.00002 0.00004 0.00001 0.00016 0.00014 0.00015 0.00018 0.00015 0.00017 -0.00015 0.00001 0.00023 0.00039 -0.00002 0.00000 -0.00009 -0.00006 -0.00003 -0.00001 -0.00008 -0.00007 -0.00017 -0.00016 -0.00033 -0.00032 -0.00004 -0.00010 -0.00005 -0.00011 0.00004 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00008 0.00005 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00002 3.10884 3.10096 3.58485 3.54940 2.65148 2.65205 2.59622 2.84482 2.76815 2.06721 2.68418 2.68570 2.67037 2.06994 2.66882 2.06932 2.68390 2.68540 2.86873 2.07147 2.07164 2.59624 2.07130 2.66907 2.07087 2.66781 2.06999 2.77749 2.07703 2.09245 2.08621 2.08566 2.69767 2.69390 2.67195 2.07022 2.67363 2.07043 2.07037 2.66047 2.06986 2.66454 2.07367 2.67838 2.07046 2.67241 2.07035 2.07047 2.12042 1.86077 1.94778 1.85548 1.84986 1.80245 2.05554 2.07263 2.15375 2.01017 2.16358 2.10941 2.22555 1.88603 2.17054 2.09906 2.10793 2.07560 2.05531 2.09701 2.13050 2.05538 2.10287 2.12471 2.07261 2.10577 2.10441 2.11442 2.08335 2.08539 2.11458 2.08353 2.08506 2.17025 2.01198 2.09961 2.10383 2.08179 2.09729 2.10206 2.08581 2.09506 2.19500 2.07419 2.01390 1.93352 1.94768 1.94769 1.87151 1.87267 1.88731 2.14983 2.06970 2.06365 2.09773 2.08917 2.09627 2.09935 2.08833 2.09548 2.08777 2.09785 2.09757 2.10427 2.09597 2.08288 2.11425 2.07767 2.09127 2.10316 2.08832 2.09170 2.09355 2.09372 2.09592 2.08747 2.09713 2.09858 -2.62915 0.46031 -0.34376 2.74570 1.59951 -1.59422 0.12958 -3.06057 -2.21365 0.87939 2.12212 -1.06802 3.11414 0.00055 0.02731 -3.08628 -3.11279 0.00675 -0.02646 3.09308 3.07553 -0.01014 -0.05828 3.13924 -0.90277 2.20151 2.23130 -0.94761 2.96264 -0.12306 -0.17074 3.02674 3.11128 -0.05576 0.00632 3.12247 -3.10458 0.01259 0.00018 3.11736 -0.01086 3.13825 3.10216 -0.03192 0.00913 -3.13852 -3.11012 0.02542 -0.00496 3.12912 -3.11643 0.01765 0.00585 -3.12969 3.11734 -0.01819 1.59488 -2.60434 -0.49056 -1.51604 0.56793 2.68171 -3.11620 0.00997 -0.03314 3.09303 -0.00777 3.12935 -3.12368 0.01343 -0.00527 3.13056 -3.12232 0.01351 0.05220 -3.09236 -3.07444 0.06419 -3.13971 0.01480 0.00484 -3.12384 3.13785 -0.00370 -0.00656 3.13507 0.00262 -3.13947 -3.13448 0.00661 0.00387 -3.13722 -3.13194 0.01015 0.00027 -3.13643 3.12904 -0.00765 0.00314 -3.14106 -3.13849 0.00048 -0.00381 -3.14065 3.13288 -0.00396 0.00211 3.13895 -3.13686 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.007929 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.143212e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 2 3 4 6 8 9 6 7 13 27 14 15 11 28 12 29 11 12 17 30 31 16 32 19 33 20 34 18 35 36 37 38 22 23 21 39 21 40 41 24 42 25 43 26 44 26 45 46 1.6451 1.641 1.8971 1.8783 1.4031 1.4034 1.3739 1.5054 1.4649 1.0939 1.4204 1.4212 1.4131 1.0954 1.4123 1.095 1.4203 1.421 1.5181 1.0962 1.0963 1.3739 1.0961 1.4124 1.0959 1.4117 1.0954 1.4698 1.0991 1.1073 1.104 1.1037 1.4275 1.4255 1.4139 1.0955 1.4148 1.0956 1.0956 1.4079 1.0953 1.41 1.0973 1.4173 1.0956 1.4142 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 8 6 6 7 1 1 5 5 5 14 4 4 11 4 4 12 11 11 12 8 8 10 9 9 10 5 5 16 7 7 19 7 7 20 13 13 18 10 10 10 36 36 37 16 16 22 14 14 21 15 15 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 6 4 6 6 8 9 9 7 13 13 5 27 27 14 15 15 11 28 28 12 29 29 12 17 17 10 30 30 10 31 31 16 32 32 19 33 33 20 34 34 18 35 35 36 37 38 37 38 38 22 23 23 21 39 39 21 40 40 20 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 121.4865 106.6198 111.599 106.3087 105.9913 103.2746 117.7729 118.7514 123.4031 115.1801 123.9578 120.8606 127.5069 108.0573 124.3749 120.2692 120.7754 118.9216 117.7587 120.1462 122.0749 117.7645 120.4926 121.7303 118.7531 120.6494 120.5747 121.1476 119.3684 119.4827 121.1549 119.3778 119.4665 124.348 115.2793 120.2944 120.541 119.2777 120.1651 120.44 119.5082 120.037 125.7649 118.843 115.3866 110.7832 111.5952 111.594 107.2298 107.2954 108.1341 123.1772 118.5844 118.2382 120.1913 119.7012 120.107 120.2839 119.6528 120.0625 119.6204 120.1977 120.1818 120.5661 120.0911 119.3387 121.138 119.0419 119.8201 120.5024 119.6513 119.8457 119.9517 119.9609 120.0872 119.6025 120.1571 120.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2 2 3 3 6 6 2 2 3 3 4 4 1 1 9 9 1 1 8 8 7 7 13 13 6 6 13 13 6 6 7 7 5 5 15 15 5 5 14 14 4 4 28 28 4 4 29 29 12 12 17 17 11 11 17 17 11 11 11 12 12 12 5 5 32 32 7 7 33 33 7 7 34 34 13 13 35 35 16 16 23 23 16 16 22 22 14 14 39 39 15 15 40 40 18 18 42 42 18 18 43 43 22 22 44 44 23 23 45 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 9 8 9 8 9 5 27 5 27 5 27 11 28 11 28 12 29 12 29 1 27 1 27 14 15 14 15 16 32 16 32 19 33 19 33 20 34 20 34 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 36 37 38 36 37 38 18 35 18 35 21 39 21 39 21 40 21 40 22 23 22 23 24 42 24 42 25 43 25 43 20 41 20 41 19 41 19 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -150.5233 26.4839 -19.5845 157.4227 91.7584 -91.2344 7.4222 -175.3419 -126.8297 50.4062 121.5936 -61.1705 178.4191 0.0182 1.5623 -176.8386 -178.3432 0.3921 -1.5154 177.2199 176.2248 -0.5907 -3.3409 179.8436 -51.6963 126.1648 127.884 -54.2548 169.7117 -7.0657 -9.8304 173.3921 178.2618 -3.2001 0.3613 178.8994 -177.8796 0.7184 0.0099 178.6079 -0.6205 179.8089 177.7475 -1.823 0.5253 -179.8234 -178.1935 1.4579 -0.2829 179.2872 -178.5579 1.0122 0.3319 -179.3191 178.6083 -1.0428 91.3705 -149.2254 -28.1156 -86.873 32.5311 153.6409 -178.5368 0.5702 -1.9118 177.1953 -0.4437 179.2986 -178.9689 0.7735 -0.3005 179.3685 -178.8911 0.7779 3.0008 -177.1698 -176.1334 3.696 -179.89 0.8535 0.2799 -178.9765 179.7829 -0.2134 -0.3791 179.6246 0.1501 -179.8789 -179.5912 0.3798 0.2203 -179.7507 -179.4473 0.5817 0.0147 -179.7032 179.2766 -0.4412 0.1815 -179.9694 -179.8223 0.0268 -0.2192 -179.9466 179.498 -0.2293 0.1216 179.8487 -179.7273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.30989999999974 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.463839 0.000000 1.456201 2.506761 0.000000 1.735191 2.595081 2.589585 0.000000 2.731607 3.064479 3.533051 3.934276 0.000000 1.723059 2.602999 2.585099 2.715603 1.341155 0.000000 4.098661 4.534422 4.795679 5.070692 1.489997 2.454974 0.000000 2.718278 3.824615 2.925358 1.398071 4.891889 3.564156 5.880452 0.000000 2.720777 2.973847 3.853913 1.397578 4.472163 3.473235 5.536018 2.418986 0.000000 4.538616 5.182735 5.177226 2.803457 6.422838 5.223619 7.279722 2.425749 2.426033 0.000000 4.018177 4.966833 4.307652 2.422711 6.061507 4.753533 6.937041 1.395203 2.797339 1.405896 0.000000 4.020082 4.343065 4.988026 2.422483 5.726873 4.685655 6.646504 2.797043 1.395599 1.405693 2.429586 0.000000 3.161705 2.834226 3.926365 4.608167 1.469775 2.476664 2.514870 5.731875 5.013612 7.224240 6.947139 6.365089 0.000000 4.735357 5.464300 5.093912 5.661284 2.506867 3.089963 1.402893 6.188536 6.342203 7.778175 7.238795 7.371380 3.609434 0.000000 5.099354 5.273737 5.999477 5.920225 2.505069 3.538572 1.403195 6.850911 6.093606 7.911287 7.785205 7.125059 3.093060 2.429864 0.000000 4.341972 3.980488 4.842334 5.888735 2.479484 3.630063 2.997502 6.949991 6.347529 8.546929 8.209780 7.704460 1.340984 3.872883 3.415340 0.000000 6.031031 6.631247 6.626140 4.295897 7.837280 6.657838 8.601928 3.793112 3.793407 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2.919086 3.734761 4.529016 6.269363 5.872913 4.115691 4.723888 4.881387 6.285702 7.006685 7.673457 8.271416 8.564879 0.000000 2.865449 4.146080 2.529305 2.164722 4.981489 3.662888 5.937095 1.096575 3.412661 3.418977 2.160794 3.893421 5.845283 6.039588 7.063706 6.949140 4.672142 7.989575 7.231142 8.099878 8.175345 7.879789 9.318728 9.116513 10.381438 10.293879 3.376216 0.000000 2.871779 2.623207 4.200970 2.164609 4.221310 3.505476 5.315152 3.412445 1.095341 3.417244 3.892489 2.158900 4.518463 6.319403 5.693759 5.833013 4.670113 6.562761 7.463051 6.938786 7.733202 6.307525 7.836409 7.391953 8.726572 8.533255 3.882685 4.317675 0.000000 4.873085 5.916825 4.916886 3.407016 6.892004 5.561684 7.694167 2.154814 3.885091 2.166526 1.087810 3.417311 7.840839 7.837563 8.604876 9.064239 2.724853 10.115851 8.856222 9.534447 9.650877 9.967306 11.451624 11.174034 12.511062 12.387614 5.066245 2.482280 4.980158 0.000000 4.875851 4.968375 5.951473 3.406682 6.362742 5.458174 7.223625 3.884726 2.155093 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5.238264 3.870819 9.782135 9.497777 10.220540 8.491983 7.561680 8.927526 0.000000 7.375037 6.748594 8.427821 8.626532 5.029087 6.362843 4.978331 9.815792 8.576422 10.861293 10.864301 9.771030 4.055194 5.843345 4.643369 2.682014 12.177490 2.180620 6.338178 5.259132 6.081292 3.442574 1.097339 3.915641 2.175117 3.438859 7.186353 10.034384 7.790758 11.815494 9.975794 4.705341 6.386107 4.337285 2.357434 12.829419 12.104670 12.786167 7.183675 5.430658 6.780848 4.355906 0.000000 7.015799 5.511521 8.105341 8.088349 6.582459 7.302192 7.605631 9.449891 7.704489 10.130432 10.383068 8.841330 5.133115 8.687444 7.795132 4.714717 11.369638 3.452302 9.777265 8.997211 9.921532 2.169958 3.913929 1.095639 3.440022 2.180575 8.395529 9.861576 6.689797 11.438099 8.840974 4.601952 8.800217 7.192154 5.613416 11.614532 11.357277 12.267024 10.643038 9.347592 10.879686 2.486585 5.011254 0.000000 9.072579 8.082718 10.152239 10.310301 7.171034 8.415254 7.372567 11.606449 10.083191 12.476162 12.620532 11.250689 5.938158 8.281283 7.053057 4.664088 13.750215 3.459086 8.830844 7.697547 8.566893 3.926130 2.175175 3.442114 1.095579 2.180276 9.350919 11.901734 9.148253 13.634860 11.304905 6.241199 8.731769 6.583181 4.718082 14.283240 13.621300 14.483755 9.649539 7.746228 9.220376 5.021296 2.502840 4.348010 0.000000 8.935063 7.603670 10.026737 10.095094 7.782385 8.795916 8.428262 11.459375 9.728893 12.169076 12.421578 10.862924 6.348467 9.456546 8.336067 5.417719 13.403640 3.948864 10.290946 9.277187 10.213730 3.444156 3.439462 2.183927 2.181965 1.095642 9.849833 11.835747 8.705041 13.478562 10.824956 6.208232 9.734638 7.740366 5.944445 13.756732 13.298881 14.261909 11.143702 9.439773 11.019536 4.340564 4.345427 2.513023 2.515197 0.000000 0.2138428 0.1033664 0.0808928 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 102080 LenC2= 16096 LenP2D= 48296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.48D-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= 286 288 288 288 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.55442454553 -1434.54941361395 0.005010931584 -1435.01223920118 -0.462825587230 -1435.01907706107 -0.006837859891 -1435.21423368306 -0.195156621997 -1435.22284335143 -0.008609668362 -1435.22478996368 -0.001946612250 -1435.22518457995 -0.000394616275 -1435.22520372082 -0.000019140871 -1435.22524525245 -0.000041531625 -1435.22525593057 -0.000010678125 -1435.22525074556 0.000005185014 -1435.22525754890 -0.000006803344 -1435.22525775614 -0.000000207236 -1435.22525776493 -0.000000008790 -1435.22525776513 -0.000000000200 -1435.22525776511 0.000000000019 -1435.22525776509 0.000000000020 -1435.22525777 18 1.431197777657e+03 -7.883874178038e+03 2.754672838403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. 9.65136760e-01 1.63904426e+00 -1.08149957e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 0.041553110 0.081410160 -0.039998271 -0.075479924 -0.113616845 -0.108736149 -0.002862581 -0.034406914 0.180838291 0.057177017 0.005401723 -0.016735251 -0.027008263 0.001343943 -0.010953966 0.005012397 0.057834270 -0.002340328 0.006238977 -0.009880849 0.007490945 -0.005924142 0.003191353 0.018203614 -0.012212107 -0.002849212 -0.012822649 0.006198269 0.002933113 -0.001665572 0.000578428 -0.001073864 -0.000681387 -0.000393468 -0.001037437 0.000396385 0.027664952 -0.010313934 -0.011278914 0.004490899 0.000097385 0.007199719 -0.002936115 -0.004094773 -0.007434360 -0.024931918 0.001071297 0.000128547 0.012609807 0.000609732 -0.003526486 0.007852870 0.010986049 0.003864728 0.000423409 0.007002029 0.008255993 -0.002725936 0.002307799 -0.009433288 -0.002992866 0.010994459 -0.000409667 0.009114019 -0.007198731 -0.000741944 -0.003902185 0.003978419 0.002471242 0.005769151 -0.009114667 -0.000443048 -0.009649293 0.003423360 -0.002414669 -0.008410012 -0.006908345 -0.002833572 0.003433929 -0.002330332 0.000555323 -0.001974817 -0.000462094 -0.000513165 -0.001686495 -0.000120514 0.000730350 0.003737795 0.001229944 0.003173752 0.001601179 -0.000263331 -0.004879093 -0.005386488 0.003746450 0.005545207 0.000720160 -0.002049590 0.002963067 -0.000130079 -0.002597025 -0.002223420 0.001385530 0.004374780 -0.000520941 0.002442777 -0.003305388 -0.000074235 -0.000727256 0.000398214 -0.003816039 0.001163570 0.001698710 0.003300897 -0.000182602 0.002782788 0.003489433 -0.001087376 0.001497382 -0.004008989 -0.001452064 0.004414906 -0.000410652 0.001082783 -0.000110442 0.001576136 -0.000664883 0.005599350 0.000513226 0.000932539 -0.004245427 0.000218921 -0.004781075 0.001264675 -0.001125587 -0.003681620 -0.003612578 -0.000894134 0.180838291 0.025030456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.30901511129 -1435.30903222606 -0.000017114765 -1435.30903225005 -0.000000023991 -1435.30903223602 0.000000014026 -1435.30903229018 -0.000000054155 -1435.30903229373 -0.000000003552 -1435.30903229392 -0.000000000193 -1435.30903229390 0.000000000021 -1435.30903229396 -0.000000000064 -1435.30903229 9 1.428861113983e+03 -7.759033446877e+03 2.693851577325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.283955 -18.750200 -18.746949 -9.952081 -9.950716 -9.941374 -9.937373 -9.934043 -9.931108 -9.929991 -9.924249 -9.923952 -9.923265 -9.919971 -9.919782 -9.919655 -9.919489 -9.919235 -9.918868 -9.913071 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22739 0.97779 1.00500 1.12293 0.66069 1.79782 1.79677 1.79695 0.20910 0.20897 0.20851 0.71008 0.69913 0.70506 0.47691 0.41212 0.37258 1.13284 0.85894 0.97482 1.01705 1.13626 0.96389 1.16691 0.45432 0.37622 0.49037 1.13287 0.85892 0.97807 1.01829 1.20742 1.21451 0.83619 0.49114 0.50259 0.29437 1.17446 0.81390 0.74821 0.57102 0.81923 0.86192 0.88636 -0.02640 0.19721 0.00490 1.17445 0.81383 0.76389 0.39758 0.88847 0.91158 0.77362 -0.09788 -0.27781 0.12531 1.17444 0.81384 0.73637 0.76474 0.91877 0.79893 0.85985 0.17028 0.19627 0.25433 1.17437 0.81385 0.75135 0.48721 0.79246 0.88602 0.91703 0.20842 -0.10910 -0.20061 1.17439 0.81405 0.75559 0.54058 0.89290 0.78763 0.93184 -0.04874 0.20785 0.20269 1.17439 0.81405 0.75576 0.53189 0.94070 0.79277 0.87837 0.13790 0.19204 0.02404 1.17446 0.81405 0.76232 0.38925 0.90027 0.77681 0.88266 -0.12831 0.10965 -0.12968 1.17440 0.81405 0.75305 0.55297 0.91881 0.80170 0.88736 0.17676 0.22088 0.07294 1.17440 0.81406 0.75314 0.55208 0.89839 0.80167 0.90823 0.02245 0.22205 0.21458 1.17432 0.81382 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0.77499 0.16016 -0.03479 0.23181 1.17443 0.81414 0.75716 0.53465 0.90367 0.92560 0.76696 0.07913 0.05979 0.22298 0.50439 0.20530 0.50642 0.20448 0.50799 0.21499 0.51459 0.24324 0.51458 0.24383 0.50427 0.19817 0.51389 0.22454 0.51485 0.22231 0.51505 0.23850 0.50560 0.25090 0.50930 0.26178 0.50966 0.26149 0.51534 0.25232 0.51560 0.25272 0.51543 0.25130 0.51519 0.23060 0.51604 0.25303 0.51552 0.25349 0.51600 0.25564 0.51557 0.25318 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 S O O C C C C C C C 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 H H H H H 0.871191 -0.571623 -0.534363 -0.050809 0.526982 -0.687836 0.279003 -0.258773 -0.241921 0.448511 -0.372947 -0.361046 -0.393086 -0.400299 -0.404085 -0.308508 -0.800583 0.474650 -0.223069 -0.227616 -0.236860 -0.389195 -0.403997 -0.239132 -0.238983 -0.238529 0.290310 0.289096 0.277019 0.242173 0.241588 0.297554 0.261567 0.262837 0.246450 0.243506 0.228919 0.228856 0.232343 0.231680 0.233268 0.254215 0.230937 0.230992 0.228359 0.231251 0.00000 3.57769670e-01 1.39258679e+00 -2.06010123e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9094 3.5396 -5.2363 6.3855 -122.4415 -147.5414 -171.6926 -0.2352 -3.5356 13.2836 24.7837 -0.3162 -24.4674 -0.2352 -3.5356 13.2836 60.9014 57.1250 -185.6593 -87.5497 -34.0334 -106.1182 -32.0762 41.8457 -58.2072 22.9193 -9976.3398 -4500.9408 -1950.3563 197.3628 -410.3307 101.9388 -130.9413 -746.0494 -185.2312 -2695.4534 -2260.1257 -1086.2737 83.4311 -158.4023 10.7216 0 -1435.3090323 3.833E-9 1.14E-5 18.4260395,-0.2351225,-18.190917,-0.1748431,-2.6285999,9.8760036 C01[X(C23H20O2S1)] 0.3577697 1.3925868 -2.0601012 @ 0.000024342 0.000042473 0.000070127 -0.000000821 -0.000022320 -0.000003010 -0.000005395 -0.000004356 -0.000049622 -0.000037078 -0.000011105 -0.000004683 -0.000002611 0.000001136 -0.000012830 0.000026069 -0.000025164 -0.000012093 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-0.000001035 -0.000002896 -0.000004112 -0.000002814 0.000003187 0.000004538 -0.000010711 -0.000000392 -0.000003621 0.000001412 -0.000001232 -0.000002811 -0.000001656 0.000002116 -0.000002296 -0.000001622 0.000000922 0.000002814 -0.000002871 0.000000890 -0.000001314 -0.000004942 0.000000158 0.000001136 -0.000004869 0.000001889 0.000004279 -0.000000100 0.000001153 0.000001661 0.000000330 -0.000001303 -0.000000737 0.000003635 -0.000001715 -0.000000718 0.000001030 -0.000001940 -0.000001405 0.000004223 340.30989999999974 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286208 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.30989999999974 0 1 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22122.inp" -scrdir="/scratch/" chk=000286208-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 000286208 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 32 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 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 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 (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| 0.000196 0.000045 0.082161 0.025424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165265e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.0117050427 308 716 308 95 95 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 46 46 46 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 0 340.30989999999974 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.645074 0.000000 1.641014 2.866910 0.000000 1.897131 2.844408 2.835577 0.000000 2.925398 3.353529 3.970732 4.078087 0.000000 1.878324 2.917066 2.814135 2.960350 1.373857 0.000000 4.254421 4.855054 5.079918 5.207310 1.505393 2.431785 0.000000 2.836984 4.069717 3.067261 1.403098 5.011698 3.730454 5.936810 0.000000 2.851287 3.128055 4.095356 1.403375 4.539015 3.738126 5.682050 2.471072 0.000000 4.697974 5.398440 5.378639 2.801367 6.493161 5.472710 7.366214 2.467825 2.467902 0.000000 4.153593 5.200191 4.458461 2.410903 6.150061 4.946188 6.982470 1.413104 2.835136 1.420252 0.000000 4.162583 4.508605 5.211190 2.410523 5.775267 4.951636 6.769484 2.834986 1.412299 1.421043 2.445030 0.000000 3.347966 3.016254 4.560834 4.619447 1.464857 2.506309 2.583470 5.789128 4.797103 7.061509 6.907077 6.108336 0.000000 4.800233 5.665893 5.194270 5.835064 2.537604 3.005502 1.420412 6.304809 6.561963 8.008213 7.400696 7.618657 3.717262 0.000000 5.328156 5.748344 6.349151 6.013916 2.544705 3.572789 1.421221 6.802491 6.216448 7.854676 7.676529 7.168142 3.191002 2.447446 0.000000 4.702668 4.210447 5.830916 5.974889 2.510834 3.764758 3.023472 7.153183 6.049303 8.334365 8.244613 7.317662 1.373863 4.119696 3.232512 0.000000 6.215563 6.860165 6.839276 4.319291 7.916572 6.933739 8.701812 3.857734 3.856998 1.518065 2.553402 2.553133 8.483153 9.338402 9.073625 9.717286 0.000000 5.622998 4.736275 6.770814 6.886837 3.889577 5.032118 4.489429 8.162612 6.789831 9.188981 9.222154 8.045541 2.531441 5.556992 4.557453 1.469795 10.541645 0.000000 6.168055 7.057060 6.513220 7.057897 3.837208 4.345757 2.459952 7.422364 7.742994 9.012882 8.412737 8.694110 4.930375 1.412402 2.825596 5.095634 10.251809 6.481777 0.000000 6.584244 7.121950 7.463527 7.201982 3.840541 4.752545 2.458839 7.844061 7.448319 8.871007 8.650368 8.297327 4.547594 2.823507 1.411738 4.412653 10.005129 5.652525 2.445071 0.000000 6.947213 7.693464 7.539743 7.667180 4.350210 5.070421 2.845258 8.126290 8.138122 9.411285 8.992093 9.002937 5.272242 2.450034 2.451361 5.222135 10.564341 6.528078 1.413934 1.414816 0.000000 5.511806 4.276754 6.677998 6.719852 4.519607 5.403087 5.452538 8.060390 6.506054 8.968886 9.084430 7.753373 3.055606 6.544738 5.663074 2.548446 10.301780 1.427544 7.614528 6.874846 7.763844 0.000000 6.999026 6.159935 8.099574 8.256135 4.995981 6.246591 5.266934 9.514623 8.133290 10.502824 10.559738 9.347735 3.785263 6.238762 5.084323 2.489465 11.824496 1.425544 6.930743 5.918748 6.793644 2.448622 0.000000 6.787992 5.423480 7.912418 7.943273 5.924717 6.799735 6.806802 9.303409 7.625874 10.082749 10.283110 8.810825 4.460742 7.884491 6.920468 3.828179 11.362034 2.462525 8.899720 8.062057 8.984022 1.407861 2.818308 0.000000 8.045671 7.007836 9.147190 9.281565 6.299970 7.491230 6.663599 10.590605 9.056027 11.470269 11.609004 10.243448 4.993736 7.636985 6.459885 3.795404 12.760113 2.469635 8.326752 7.268285 8.164637 2.830556 1.410014 2.447234 0.000000 7.959335 6.700236 9.069687 9.148262 6.696071 7.733818 7.334168 10.500859 8.836084 11.283921 11.488411 10.005987 5.270455 8.369781 7.268975 4.322134 12.551722 2.853227 9.221785 8.240795 9.168342 2.452867 2.445224 1.417337 1.414173 0.000000 2.449195 3.815952 2.933439 3.110872 2.186597 1.093916 2.671808 3.473672 4.074150 5.347609 4.635584 5.096272 3.518533 2.836917 3.811093 4.688980 6.746871 6.029088 4.033912 4.764925 4.861969 6.478523 7.176032 7.879598 8.465979 8.778958 0.000000 2.929951 4.370134 2.579414 2.170759 5.113533 3.749109 5.956411 1.095364 3.451924 3.470322 2.200137 3.929511 6.011742 6.086609 6.977411 7.369465 4.751226 8.444042 7.186099 7.949243 8.047653 8.407439 9.781001 9.681289 10.897987 10.858203 3.319408 0.000000 2.960381 2.691745 4.431103 2.174426 4.270671 3.764985 5.503095 3.454154 1.095033 3.468028 3.929617 2.195535 4.210708 6.546963 5.939040 5.361842 4.746688 5.941579 7.756936 7.248088 8.067026 5.566420 7.273600 6.627789 8.116662 7.838426 4.357361 4.339832 0.000000 5.008895 6.165219 5.037680 3.407087 6.988311 5.732721 7.713899 2.172050 3.931283 2.179713 1.096175 3.439068 7.848533 7.980420 8.436358 9.190237 2.756242 10.220041 8.909072 9.313216 9.536555 10.118669 11.549987 11.333601 12.629898 12.535916 5.266006 2.532685 5.025658 0.000000 5.022595 5.107083 6.190329 3.406923 6.395021 5.741353 7.368913 3.931217 2.171497 2.180318 3.438911 1.096259 6.567165 8.337137 7.600001 7.669912 2.755214 8.267166 9.376981 8.723629 9.554717 7.909642 9.514563 8.859846 10.319250 10.026329 5.975053 5.025603 2.526214 4.345534 0.000000 2.867381 2.087611 4.186406 4.135802 2.172211 2.707577 3.537576 5.409872 4.217649 6.605338 6.516156 5.576448 1.096088 4.612754 4.185952 2.146664 8.036996 2.796899 5.900996 5.574030 6.307527 2.768223 4.200552 4.135587 5.208426 5.186811 3.799633 5.708541 3.531391 7.504934 6.011089 0.000000 4.413536 5.399161 4.490011 5.613540 2.737595 2.844205 2.177366 5.976723 6.528347 7.934035 7.173103 7.633908 3.923276 1.095856 3.439150 4.494325 9.312259 5.883681 2.179744 3.919249 3.443491 6.727589 6.674402 8.072758 8.032993 8.657424 2.590112 5.596535 6.591933 7.696998 8.448326 4.659965 0.000000 5.375193 5.552863 6.613410 5.920523 2.752153 3.827379 2.180212 6.854807 5.878126 7.628472 7.643123 6.790796 3.007225 3.440114 1.095386 2.969108 8.804459 4.118117 3.920847 2.177383 3.443289 5.142965 4.660055 6.341922 5.961224 6.697858 4.251249 7.188813 5.461179 8.487595 7.083421 3.891902 4.343783 0.000000 5.364035 5.122079 6.384998 6.609001 2.741725 4.102317 2.662019 7.685298 6.760824 8.918878 8.770639 7.981613 2.133652 3.628193 2.650908 1.099116 10.281193 2.180261 4.370663 3.605405 4.366382 3.491636 2.636786 4.642259 4.045230 4.870270 4.855298 7.835617 6.161924 9.662608 8.359339 3.111211 4.174248 2.594943 0.000000 6.668200 7.180405 7.200338 4.814394 8.632413 7.619041 9.529709 4.356402 4.332710 2.173356 3.093260 3.060599 9.099984 10.176299 9.962852 10.349458 1.107278 11.084968 11.156998 10.956827 11.523597 10.716774 12.401028 11.707238 13.267419 12.951476 7.498234 5.204819 5.167643 3.209105 3.152548 8.546182 10.083500 9.668874 10.989939 0.000000 6.713317 7.228630 7.534000 4.840641 8.117878 7.278516 8.843303 4.613028 4.117434 2.181030 3.422831 2.727748 8.612909 9.589195 9.046316 9.765406 1.103971 10.539828 10.447604 9.945725 10.615562 10.319636 11.762891 11.334729 12.663923 12.470388 7.153854 5.578700 4.845462 3.742744 2.530929 8.200692 9.683436 8.675007 10.311027 1.780163 0.000000 6.708432 7.552687 7.166060 4.840601 8.336321 7.292222 8.992878 4.106615 4.622274 2.180798 2.710634 3.436144 9.056447 9.494163 9.381822 10.306459 1.103687 11.232429 10.315085 10.205134 10.651403 11.087011 12.503345 12.206279 13.507135 13.374421 6.943011 4.834098 5.588378 2.498844 3.763762 8.697997 9.447423 9.212814 10.790421 1.780685 1.787550 0.000000 6.786140 7.780845 6.891654 7.707093 4.710717 5.053256 3.449126 7.925878 8.515665 9.651218 8.927419 9.449639 5.833844 2.174473 3.921075 6.018175 10.876172 7.380098 1.095513 3.439803 2.180218 8.498880 7.800268 9.773910 9.177432 10.084787 4.608910 7.555724 8.608769 9.321743 10.195732 6.765381 2.505899 5.016348 5.294161 11.773453 11.140780 10.858509 0.000000 7.447039 7.885459 8.430882 7.935153 4.716164 5.664951 3.448269 8.610850 8.029066 9.405656 9.313826 8.784950 5.255610 3.919087 2.173445 4.974375 10.449572 6.056465 3.439458 1.095624 2.180626 7.299535 6.153186 8.390947 7.419367 8.450869 5.712239 8.804147 7.776333 9.990062 9.098770 6.255740 5.014851 2.502130 4.153482 11.424766 10.281112 10.661050 4.347873 0.000000 8.012607 8.787683 8.551393 8.678054 5.445768 6.136247 3.940849 9.067843 9.144754 10.301451 9.877036 9.947282 6.343771 3.443277 3.444041 6.209731 11.391334 7.454497 2.181255 2.181880 1.095592 8.737541 7.585804 9.912204 8.917871 10.000511 5.858095 8.965209 9.099335 10.363058 10.481747 7.389167 4.349485 4.348146 5.290236 12.381360 11.415265 11.416688 2.514536 2.514485 0.000000 4.633622 3.271722 5.816922 5.807497 4.171672 4.817331 5.340879 7.152917 5.604898 8.072129 8.173243 6.873935 2.772891 6.427954 5.730752 2.795386 9.419524 2.192155 7.622846 7.047034 7.897024 1.095324 3.447356 2.166319 3.925734 3.439693 5.911066 7.518274 4.680110 9.208196 7.074656 2.119855 6.500384 5.238264 3.870819 9.782135 9.497777 10.220539 8.491982 7.561680 8.927527 0.000000 7.375037 6.748594 8.427821 8.626533 5.029086 6.362844 4.978331 9.815792 8.576422 10.861293 10.864301 9.771030 4.055194 5.843345 4.643368 2.682015 12.177490 2.180620 6.338178 5.259132 6.081292 3.442574 1.097338 3.915640 2.175116 3.438858 7.186354 10.034384 7.790759 11.815494 9.975794 4.705342 6.386107 4.337285 2.357435 12.829419 12.104670 12.786167 7.183675 5.430658 6.780849 4.355906 0.000000 7.015798 5.511521 8.105340 8.088349 6.582458 7.302192 7.605630 9.449890 7.704489 10.130431 10.383068 8.841329 5.133114 8.687443 7.795131 4.714717 11.369637 3.452302 9.777265 8.997211 9.921532 2.169957 3.913929 1.095639 3.440022 2.180575 8.395529 9.861575 6.689797 11.438099 8.840974 4.601953 8.800217 7.192154 5.613415 11.614532 11.357277 12.267023 10.643038 9.347592 10.879686 2.486585 5.011254 0.000000 9.072579 8.082718 10.152238 10.310301 7.171033 8.415254 7.372567 11.606449 10.083190 12.476162 12.620531 11.250689 5.938158 8.281282 7.053056 4.664088 13.750214 3.459086 8.830844 7.697546 8.566893 3.926129 2.175175 3.442113 1.095579 2.180276 9.350919 11.901733 9.148253 13.634860 11.304905 6.241200 8.731769 6.583181 4.718082 14.283239 13.621299 14.483754 9.649539 7.746228 9.220377 5.021296 2.502839 4.348010 0.000000 8.935063 7.603670 10.026737 10.095094 7.782385 8.795917 8.428263 11.459375 9.728893 12.169077 12.421578 10.862924 6.348467 9.456547 8.336067 5.417720 13.403640 3.948865 10.290947 9.277187 10.213729 3.444157 3.439462 2.183927 2.181965 1.095642 9.849833 11.835747 8.705041 13.478562 10.824956 6.208232 9.734638 7.740366 5.944445 13.756732 13.298882 14.261909 11.143702 9.439772 11.019537 4.340565 4.345427 2.513024 2.515197 0.000000 C23H20O2S 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 0 340.30989999999974 AuxInfo=1/0/N:17,26,21,24,25,19,20,22,23,14,15,11,12,16,13,8,9,6,10,18,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:46SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s4;s4;;s8s10;s9s10;s5;s7;s7;s13;s10;s16;s14;s15;s19s20;s18;s18;s22;s23;s24s25;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2138428 0.1033664 0.0808928 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= 20100 NPrTT= 102080 LenC2= 16096 LenP2D= 48296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.48D-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= 287 287 287 287 288 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.60474134922 -1434.04733305485 0.557408294374 -1434.85624336272 -0.808910307875 -1434.43932114170 0.416922221024 -1435.20733376315 -0.768012621457 -1435.21911865855 -0.011784895399 -1435.30665217279 -0.087533514235 -1435.30780576899 -0.001153596207 -1435.30886916782 -0.001063398828 -1435.30899204094 -0.000122873118 -1435.30900071806 -0.000008677118 -1435.30893236032 0.000068357742 -1435.30893379333 -0.000001433014 -1435.30892815710 0.000005636231 -1435.30894060129 -0.000012444188 -1435.30894304243 -0.000002441143 -1435.30894307695 -0.000000034524 -1435.30894307959 -0.000000002633 -1435.30894307984 -0.000000000252 -1435.30894307990 -0.000000000061 -1435.30894307993 -0.000000000026 -1435.30894308 21 1.428861705406e+03 -7.759034777926e+03 2.693852424397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 670000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.33D+03 2.91D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.24D+02 2.64D+00. 138 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.26D+00 1.23D-01. 138 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 7.22D-04 2.20D-03. 110 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.68D-07 3.50D-05. 14 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.52D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.61D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 679 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.508 33.141 315.680 27.804 15.157 209.500 810.380 113.006 606.399 137.583 65.580 457.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6764.200S 2018-03-28T01:54:53.000+02:00 -88.28394 -18.75019 -18.74695 -9.95207 -9.95070 -9.94136 -9.93736 -9.93404 -9.93110 -9.92998 -9.92424 -9.92395 -9.92325 -9.91997 -9.91978 -9.91965 -9.91948 -9.91923 -9.91887 -9.91306 -9.91241 -9.91194 -9.91096 -9.90996 -9.90929 -9.90580 -7.87567 -5.89544 -5.89378 -5.89273 -0.95236 -0.86078 -0.80313 -0.79991 -0.78478 -0.75996 -0.72973 -0.71772 -0.69711 -0.68992 -0.68708 -0.68029 -0.67027 -0.64941 -0.61832 -0.57714 -0.57077 -0.56461 -0.55687 -0.54945 -0.53719 -0.52250 -0.50349 -0.47889 -0.47306 -0.46214 -0.44202 -0.43843 -0.43300 -0.42361 -0.41700 -0.41247 -0.40383 -0.40233 -0.39776 -0.39595 -0.38758 -0.38562 -0.38319 -0.38031 -0.37606 -0.36335 -0.35382 -0.34222 -0.34123 -0.33857 -0.33554 -0.33273 -0.31904 -0.31651 -0.31618 -0.31003 -0.30152 -0.29968 -0.26336 -0.24705 -0.24280 -0.24025 -0.23817 -0.23505 -0.23179 -0.22610 -0.22362 -0.21734 -0.19858 -0.10323 -0.06852 -0.06353 -0.05802 -0.05223 -0.04800 -0.04168 -0.02532 -0.00164 0.01183 0.01684 0.03996 0.07929 0.08193 0.08573 0.09011 0.09352 0.10213 0.10442 0.10838 0.11530 0.12488 0.12574 0.12942 0.13134 0.13428 0.13766 0.14021 0.14355 0.14563 0.14755 0.15277 0.16185 0.16435 0.17327 0.18482 0.18974 0.19351 0.19938 0.20483 0.20899 0.21997 0.22445 0.22636 0.23504 0.23983 0.24596 0.25477 0.25523 0.25945 0.26129 0.26889 0.27369 0.28219 0.28659 0.28883 0.29216 0.30472 0.30639 0.31082 0.31312 0.32301 0.32741 0.33207 0.33630 0.33853 0.34057 0.34314 0.34424 0.35067 0.35318 0.35720 0.36420 0.36482 0.36763 0.37209 0.37422 0.37673 0.38030 0.38467 0.38866 0.39067 0.39217 0.39780 0.40072 0.40322 0.41050 0.41406 0.41592 0.41682 0.42562 0.42853 0.43082 0.43674 0.45075 0.45501 0.46521 0.46939 0.47208 0.47929 0.48312 0.48846 0.49269 0.50316 0.51959 0.52374 0.53654 0.55316 0.56598 0.57217 0.58707 0.59347 0.60086 0.60638 0.60824 0.61182 0.61366 0.61610 0.62617 0.62957 0.64597 0.65414 0.66186 0.66822 0.68771 0.69711 0.71093 0.72191 0.72819 0.73277 0.74284 0.75236 0.78386 0.79907 0.81004 0.82513 0.84377 0.85176 0.87539 0.88213 0.89654 0.89845 0.90845 0.91135 0.92113 0.93213 0.94730 0.96149 0.96647 0.97625 0.98367 0.98706 1.02146 1.02265 1.02737 1.03627 1.04896 1.06372 1.07064 1.07953 1.09349 1.11120 1.12725 1.14035 1.15517 1.15883 1.16868 1.19140 1.20265 1.23156 1.25713 1.26197 1.29091 1.30605 1.32602 1.34328 1.35919 1.43426 1.43743 1.47363 1.48053 1.50761 1.63623 5.08296 5.12605 5.17981 7.46713 22.25967 22.28779 22.38464 22.47737 22.50989 22.51808 22.54310 22.54915 22.55573 22.58042 22.59805 22.60245 22.63924 22.64602 22.65183 22.66489 22.67829 22.69061 22.72178 22.76227 22.76308 22.76541 22.79156 41.44110 41.46759 191.72418 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 S O O C C C C C C C 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 H H H H H 0.871367 -0.571700 -0.534412 -0.050829 0.526956 -0.687912 0.279051 -0.258746 -0.241899 0.448583 -0.373036 -0.361149 -0.392918 -0.400265 -0.404207 -0.308518 -0.800577 0.474686 -0.223092 -0.227564 -0.236859 -0.389190 -0.403967 -0.239147 -0.238999 -0.238536 0.290338 0.289097 0.277010 0.242192 0.241627 0.297510 0.261559 0.262862 0.246410 0.243500 0.228923 0.228850 0.232344 0.231672 0.233276 0.254195 0.230921 0.230983 0.228369 0.231240 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 S O O C C C C C C C C C C C C C C C C C C C C C C C 0.871367 -0.571700 -0.534412 -0.050829 0.526956 -0.397574 0.279051 0.030352 0.035110 0.448583 -0.130844 -0.119522 -0.095407 -0.138706 -0.141345 -0.062108 -0.099304 0.474686 0.009252 0.004108 -0.003582 -0.134995 -0.173047 -0.008164 -0.010630 -0.007296 0.00000 1.02893710e-01 1.08933881e+00 -2.26153822e+00 4.36507583e+02 3.31406487e+01 3.15680381e+02 2.78044621e+01 1.51568347e+01 2.09499934e+02 -23.0302 -7.3831 -4.6051 -0.0024 -0.0020 0.0003 4.4167 8.0848 23.6949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9235 7.6251 23.6645 24.8855 32.4293 37.5272 50.6121 69.0052 70.5036 98.9411 125.6442 134.1245 162.8548 181.8223 188.4897 201.2510 220.6916 233.4373 262.3664 286.6131 298.2362 310.9478 369.8621 385.0521 402.2468 405.2274 406.7948 416.1695 419.8355 448.4380 486.0197 495.0192 520.8788 574.9938 592.4947 609.9193 613.6652 622.5866 631.5248 636.9257 676.7133 696.0035 707.7895 708.9352 747.8854 766.8475 769.4875 773.2817 780.2897 790.6931 828.8105 846.9195 849.7054 850.0522 859.5808 902.8551 904.9641 930.8281 934.5654 959.7388 978.9750 981.0246 982.1395 987.4146 988.3352 989.6301 995.3209 995.8820 998.8880 1010.4553 1022.5545 1026.4927 1049.1108 1053.6513 1070.6332 1082.1022 1091.6185 1116.7318 1173.9681 1174.3717 1181.8381 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