Gaussian 09 GINC-KIMIK2070 CBGUSER 000264927 EM64L-G09RevD.01 5-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 272.23769999999985 0 1 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30220.inp" -scrdir="/scratch/" chk=000264927.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264927 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 17 8 10 6 10 24 12 14 27 7 8 21 11 22 23 9 10 12 25 26 13 28 29 30 15 16 18 31 19 32 33 34 35 20 36 20 37 38 1.8182 1.8049 1.218 1.2186 1.4846 1.408 1.0055 1.3753 1.4428 1.0463 1.5345 1.551 1.1234 1.5189 1.1122 1.1134 1.4524 1.4744 1.3875 1.1067 1.109 1.4858 1.1022 1.1168 1.0979 1.4063 1.4036 1.3959 1.0898 1.3975 1.0887 1.0966 1.0988 1.0943 1.3995 1.0906 1.3982 1.0905 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 10 12 12 14 4 4 4 7 7 8 6 6 6 11 11 22 2 2 6 8 8 10 3 3 4 1 1 1 7 7 25 5 5 9 12 12 12 28 28 29 5 5 15 14 14 18 14 14 19 1 1 1 33 33 34 15 15 20 16 16 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 17 10 24 24 14 27 27 7 8 21 8 21 21 11 22 23 22 23 23 6 9 9 10 12 12 4 9 9 7 25 26 25 26 26 9 13 13 28 29 30 29 30 30 15 16 16 18 31 31 19 32 32 33 34 35 34 35 35 20 36 36 20 37 37 19 38 38 103.802 113.262 121.7428 124.8815 125.7342 118.345 115.8892 113.3707 102.2084 109.9628 110.7013 110.7169 109.5491 113.5882 109.6295 108.4107 109.2639 110.49 105.1119 124.3519 127.3035 108.344 108.7668 126.1983 125.0331 122.4351 130.1593 107.3995 112.5476 109.8591 105.5537 110.5925 111.6278 106.371 118.4992 119.8922 121.6082 111.5765 111.0175 114.2789 104.122 108.1239 107.1276 117.9327 121.0924 120.9283 119.105 120.5914 120.3034 119.0766 120.6959 120.2211 111.8827 107.5598 112.1942 107.9666 108.9461 108.1288 120.4093 119.6433 119.9472 120.4585 119.5755 119.9652 120.0186 119.9587 120.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 11 10 10 10 24 24 24 6 6 24 24 14 14 27 27 12 12 27 27 4 4 4 8 8 8 21 21 21 4 4 7 7 21 21 6 6 6 22 22 22 23 23 23 2 2 6 6 8 8 12 12 8 8 10 10 5 5 5 9 9 9 5 5 16 16 5 5 15 15 14 14 31 31 14 14 32 32 15 15 36 36 16 16 37 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 17 17 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 25 26 33 34 35 7 8 21 7 8 21 3 9 3 9 9 13 9 13 15 16 15 16 11 22 23 11 22 23 11 22 23 2 9 2 9 2 9 1 25 26 1 25 26 1 25 26 10 12 10 12 3 4 3 4 5 13 5 13 28 29 30 28 29 30 18 31 18 31 19 32 19 32 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 63.478 -60.2237 -174.5292 -66.0423 175.5488 56.7603 117.7693 -1.4068 -117.6915 -58.5335 -177.7097 66.0056 -179.4203 1.3967 -3.2532 177.5638 -179.5367 0.6958 2.6007 -177.1668 -128.7305 53.7304 49.1785 -128.3606 77.0237 -45.5202 -159.7529 -168.7985 68.6575 -45.5751 -47.1061 -169.65 76.1173 -178.8372 0.8752 60.1231 -120.1645 -62.2536 117.4588 61.0724 -175.6341 -57.4134 -176.1821 -52.8886 65.3321 -61.0049 62.2886 -179.4907 179.583 0.0564 -0.1185 -179.6451 -179.8465 -0.7487 -0.313 178.7847 0.6508 -179.5858 -178.8018 0.9615 -89.2699 155.0713 33.7786 90.9699 -24.6888 -145.9815 -178.0003 2.1763 -0.457 179.7197 178.1586 -0.9214 0.6933 -178.3867 -0.08 -179.9503 179.7438 -0.1264 -0.3958 179.9309 178.6887 -0.9846 0.3722 -179.8171 -179.758 0.0528 -0.1306 -179.9412 179.5414 -0.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10802 LenP2D= 33885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00307 0.00387 0.00453 0.00519 0.00621 0.00681 0.01045 0.01282 0.01498 0.01617 0.01768 0.01998 0.02042 0.02069 0.02103 0.02108 0.02113 0.02118 0.02122 0.02177 0.02347 0.02649 0.03498 0.04410 0.04420 0.04812 0.04838 0.05080 0.05442 0.06389 0.06808 0.07321 0.07438 0.08608 0.09764 0.10306 0.11211 0.12234 0.13104 0.13381 0.14235 0.14924 0.15869 0.15905 0.15983 0.15998 0.16001 0.16002 0.16012 0.16018 0.16094 0.16122 0.16217 0.19603 0.20515 0.21841 0.22016 0.22196 0.22569 0.23067 0.23348 0.24175 0.24493 0.24981 0.25187 0.25253 0.25446 0.26704 0.27089 0.28704 0.30399 0.31348 0.31872 0.32020 0.32244 0.32372 0.32698 0.32946 0.33071 0.33467 0.33629 0.33845 0.33973 0.34087 0.34391 0.34567 0.34753 0.34780 0.34848 0.34949 0.36167 0.36778 0.37811 0.40928 0.41431 0.41709 0.43981 0.44960 0.45522 0.45680 0.46305 0.46712 0.48328 0.54494 0.65836 0.79666 0.92728 RFO step: Lambda=-1.63017588D-08. 1 2 3 0.00155250 0.00000139 0.00000000 0.00000081 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.58190 3.56076 2.43825 2.40079 2.78292 2.64716 1.92637 2.59271 2.68964 1.99133 2.92300 2.90487 2.09956 2.90941 2.09438 2.09081 2.73068 2.81334 2.67529 2.08691 2.08790 2.84959 2.09134 2.08117 2.08591 2.69050 2.68574 2.66090 2.07170 2.66781 2.06160 2.08050 2.08062 2.08272 2.67403 2.06975 2.67018 2.07038 2.06900 1.73915 2.00043 2.16318 2.10889 2.30087 1.95704 2.02469 2.00416 1.77684 1.93443 1.94683 1.88462 1.91506 1.99238 1.90057 1.87451 1.89584 1.92881 1.86765 2.15848 2.22335 1.90132 1.89493 2.16316 2.22484 2.17048 2.26224 1.85045 1.99954 1.87684 1.81814 1.93040 1.95039 1.88144 2.02664 2.13672 2.11941 1.93741 1.89988 1.94398 1.86356 1.88528 1.93225 2.02619 2.17764 2.07821 2.10399 2.08121 2.09796 2.09168 2.11087 2.08018 1.93880 1.85362 1.91848 1.91222 1.92849 1.91069 2.10016 2.08539 2.09762 2.11140 2.07809 2.09360 2.08066 2.10130 2.10119 1.13652 -1.01690 -3.01061 -1.19118 3.01399 0.94869 2.13287 0.02678 -2.00906 -1.16460 3.01249 0.97666 3.09581 -0.03919 0.10478 -3.03023 3.13353 0.02250 0.03093 -3.08011 -2.72424 0.46940 0.37717 -2.71238 1.21303 -0.90863 -2.92533 -3.06034 1.10118 -0.91552 -0.95479 -3.07646 1.19003 3.13003 -0.00293 0.98433 -2.14862 -1.10330 2.04693 0.99243 3.11683 -1.07013 3.11670 -1.04208 1.05414 -1.12258 1.00182 3.09804 3.13119 0.01254 -0.01945 -3.13810 -3.09951 0.03502 0.01810 -3.13056 -0.00550 3.10587 -3.11969 -0.00832 -1.39897 2.83789 0.70256 1.77477 -0.27155 -2.40687 -3.10962 0.03924 -0.01694 3.13191 3.11217 0.00354 0.02406 -3.08457 -0.00171 -3.13926 3.13255 -0.00499 -0.01285 -3.14010 3.09636 -0.03090 0.01317 -3.13764 -3.13250 -0.00012 -0.00589 -3.13827 3.12124 -0.01115 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 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0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00007 0.00002 0.00001 0.00001 -0.00004 0.00009 -0.00005 0.00000 0.00000 -0.00002 0.00009 -0.00001 -0.00005 -0.00023 0.00028 -0.00005 0.00006 -0.00001 -0.00005 -0.00001 0.00008 -0.00007 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00008 0.00004 0.00005 0.00002 0.00003 0.00003 0.00032 0.00024 0.00029 0.00006 -0.00001 0.00003 -0.00021 -0.00017 0.00004 0.00009 -0.00036 -0.00037 -0.00012 -0.00013 -0.00159 -0.00152 -0.00184 -0.00177 -0.00051 -0.00045 -0.00047 -0.00047 -0.00041 -0.00042 -0.00048 -0.00042 -0.00043 -0.00022 -0.00022 -0.00027 -0.00027 -0.00027 -0.00027 -0.00018 -0.00014 -0.00011 -0.00024 -0.00020 -0.00017 -0.00024 -0.00020 -0.00016 0.00014 0.00015 0.00014 0.00015 0.00005 0.00001 0.00004 0.00000 -0.00014 -0.00013 -0.00013 -0.00012 0.00109 0.00098 0.00106 0.00108 0.00097 0.00105 0.00005 -0.00002 0.00000 -0.00007 -0.00003 0.00002 0.00004 0.00010 -0.00005 0.00000 0.00002 0.00007 -0.00003 0.00000 -0.00009 -0.00005 0.00006 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00003 3.58199 3.56085 2.43830 2.40078 2.78294 2.64718 1.92640 2.59270 2.68955 1.99136 2.92295 2.90485 2.09955 2.90940 2.09438 2.09082 2.73069 2.81339 2.67536 2.08691 2.08790 2.84958 2.09135 2.08116 2.08594 2.69054 2.68578 2.66090 2.07172 2.66782 2.06157 2.08050 2.08063 2.08273 2.67404 2.06976 2.67020 2.07039 2.06900 1.73910 2.00045 2.16313 2.10889 2.30122 1.95690 2.02448 2.00418 1.77684 1.93440 1.94689 1.88460 1.91503 1.99239 1.90054 1.87454 1.89581 1.92882 1.86766 2.15846 2.22335 1.90134 1.89494 2.16315 2.22483 2.17050 2.26225 1.85041 1.99956 1.87685 1.81807 1.93042 1.95041 1.88146 2.02660 2.13682 2.11935 1.93741 1.89988 1.94396 1.86365 1.88526 1.93220 2.02596 2.17792 2.07816 2.10405 2.08119 2.09792 2.09167 2.11094 2.08011 1.93878 1.85359 1.91847 1.91224 1.92851 1.91071 2.10015 2.08538 2.09765 2.11145 2.07806 2.09358 2.08063 2.10132 2.10120 1.13660 -1.01686 -3.01055 -1.19115 3.01402 0.94872 2.13319 0.02702 -2.00877 -1.16454 3.01248 0.97669 3.09560 -0.03936 0.10482 -3.03014 3.13317 0.02212 0.03080 -3.08025 -2.72584 0.46787 0.37533 -2.71415 1.21252 -0.90909 -2.92580 -3.06081 1.10077 -0.91594 -0.95527 -3.07688 1.18959 3.12981 -0.00315 0.98406 -2.14890 -1.10357 2.04666 0.99225 3.11669 -1.07024 3.11646 -1.04228 1.05398 -1.12282 1.00162 3.09788 3.13133 0.01269 -0.01931 -3.13795 -3.09946 0.03502 0.01814 -3.13056 -0.00564 3.10574 -3.11982 -0.00844 -1.39788 2.83888 0.70363 1.77585 -0.27058 -2.40583 -3.10957 0.03922 -0.01694 3.13184 3.11214 0.00357 0.02410 -3.08447 -0.00176 -3.13926 3.13258 -0.00492 -0.01288 -3.14010 3.09627 -0.03095 0.01323 -3.13760 -3.13249 -0.00013 -0.00591 -3.13827 3.12118 -0.01118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.007600 0.001552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.008112e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 11 17 8 10 6 10 24 12 14 27 7 8 21 11 22 23 9 10 12 25 26 13 28 29 30 15 16 18 31 19 32 33 34 35 20 36 20 37 38 1.8955 1.8843 1.2903 1.2704 1.4727 1.4008 1.0194 1.372 1.4233 1.0538 1.5468 1.5372 1.111 1.5396 1.1083 1.1064 1.445 1.4888 1.4157 1.1043 1.1049 1.5079 1.1067 1.1013 1.1038 1.4238 1.4212 1.4081 1.0963 1.4117 1.091 1.101 1.101 1.1021 1.415 1.0953 1.413 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 10 12 12 14 4 4 4 7 7 8 6 6 6 11 11 22 2 2 6 8 8 10 3 3 4 1 1 1 7 7 25 5 5 9 12 12 12 28 28 29 5 5 15 14 14 18 14 14 19 1 1 1 33 33 34 15 15 20 16 16 20 18 18 19 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 17 10 24 24 14 27 27 7 8 21 8 21 21 11 22 23 22 23 23 6 9 9 10 12 12 4 9 9 7 25 26 25 26 26 9 13 13 28 29 30 29 30 30 15 16 16 18 31 31 19 32 32 33 34 35 34 35 35 20 36 36 20 37 37 19 38 38 99.6461 114.6159 123.9412 120.8308 131.8302 112.13 116.0063 114.83 101.8057 110.8345 111.5452 107.9808 109.7246 114.155 108.8948 107.4017 108.6235 110.5125 107.0084 123.6717 127.3883 108.9378 108.5716 123.9397 127.4738 124.3593 129.6166 106.0229 114.5654 107.535 104.1716 110.604 111.7493 107.7987 116.1179 122.4251 121.4332 111.0054 108.8552 111.3821 106.7743 108.0184 110.7098 116.0924 124.7694 119.0727 120.5499 119.2444 120.2044 119.8444 120.9438 119.1853 111.0848 106.2045 109.9205 109.5624 110.4946 109.4743 120.3305 119.4841 120.185 120.9746 119.0659 119.9544 119.2132 120.3953 120.3894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 11 10 10 10 24 24 24 6 6 24 24 14 14 27 27 12 12 27 27 4 4 4 8 8 8 21 21 21 4 4 7 7 21 21 6 6 6 22 22 22 23 23 23 2 2 6 6 8 8 12 12 8 8 10 10 5 5 5 9 9 9 5 5 16 16 5 5 15 15 14 14 31 31 14 14 32 32 15 15 36 36 16 16 37 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 11 17 17 17 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 25 26 33 34 35 7 8 21 7 8 21 3 9 3 9 9 13 9 13 15 16 15 16 11 22 23 11 22 23 11 22 23 2 9 2 9 2 9 1 25 26 1 25 26 1 25 26 10 12 10 12 3 4 3 4 5 13 5 13 28 29 30 28 29 30 18 31 18 31 19 32 19 32 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 65.118 -58.2639 -172.495 -68.2493 172.6887 54.3561 122.2045 1.5342 -115.1105 -66.7265 172.6032 55.9585 177.3769 -2.2455 6.0032 -173.6192 179.5383 1.289 1.7719 -176.4775 -156.0876 26.8944 21.6103 -155.4077 69.5016 -52.0608 -167.6093 -175.3444 63.0931 -52.4553 -54.7057 -176.2681 68.1834 179.3374 -0.1677 56.3979 -123.1071 -63.2146 117.2803 56.862 178.5815 -61.3141 178.5739 -59.7066 60.3978 -64.3191 57.4003 177.5047 179.4041 0.7185 -1.1144 -179.8 -177.5891 2.0062 1.0369 -179.3678 -0.315 177.9532 -178.745 -0.4769 -80.1552 162.5993 40.254 101.6871 -15.5585 -137.9037 -178.168 2.248 -0.9706 179.4454 178.3142 0.2031 1.3785 -176.7326 -0.098 -179.8662 179.482 -0.2862 -0.7363 -179.9147 177.4081 -1.7703 0.7544 -179.7732 -179.4791 -0.0067 -0.3375 -179.8099 178.8336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.23769999999985 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74100 1.22742 0.97669 1.00911 1.06950 0.82838 1.80920 1.78929 1.79905 0.20953 0.21212 0.21129 0.83413 0.58718 0.70266 0.89383 0.28164 0.60259 1.13239 0.85930 0.96562 0.84157 1.28989 1.11102 1.02185 0.42024 0.22386 0.37329 1.13239 0.85930 0.96459 0.84363 1.29439 1.07506 1.05612 0.43679 0.21501 0.38441 1.15916 0.83116 0.81998 0.72424 0.96917 0.94702 1.19667 0.17323 0.11241 0.49177 1.15912 0.83112 0.81895 0.77837 0.97034 1.00142 1.14328 0.14912 0.17043 0.46028 1.17434 0.81402 0.72956 0.59782 0.90998 0.76611 0.92422 0.02831 -0.01493 0.17291 1.17428 0.81420 0.72432 0.60662 0.85755 0.93234 0.87913 0.03382 0.23692 0.15747 1.17450 0.81369 0.78430 0.33018 0.92528 0.88675 0.70531 0.04644 0.09038 0.15916 1.17410 0.81397 0.73231 0.46105 0.89946 0.89953 0.89338 -0.01655 -0.01434 0.30569 1.17447 0.81389 0.79101 0.17475 0.86499 0.90422 0.75393 0.14405 0.09812 0.16193 1.17428 0.81418 0.71352 0.78487 0.88925 0.90360 0.87849 0.15067 0.22831 0.20956 1.17450 0.81383 0.77629 0.31947 0.94395 0.86850 0.71694 -0.03366 -0.06863 0.15406 1.17411 0.81429 0.72102 0.72302 0.93820 0.89612 0.93205 0.21002 0.17526 0.22486 1.17437 0.81408 0.76366 0.32852 0.80908 0.87587 0.89455 -0.10125 0.08518 -0.06563 1.17435 0.81406 0.75260 0.54026 0.92880 0.83798 0.86601 0.11687 0.19847 0.19118 1.17435 0.81404 0.75501 0.51666 0.92776 0.84266 0.86434 0.05730 0.20966 0.18573 1.17418 0.81440 0.72243 0.81136 0.95691 0.83598 0.94817 0.24745 0.13528 0.23237 1.17439 0.81413 0.75780 0.50729 0.91981 0.83099 0.86822 -0.00542 0.19224 0.13766 1.17439 0.81411 0.75651 0.51653 0.92220 0.82613 0.87213 0.03001 0.16066 0.14871 1.17438 0.81415 0.75575 0.52280 0.94332 0.82254 0.85599 0.14957 0.13457 0.07267 0.49996 0.23987 0.50851 0.25537 0.50821 0.24324 0.49801 0.19725 0.50974 0.21507 0.50900 0.23220 0.46383 0.16765 0.50527 0.25196 0.49114 0.19789 0.50872 0.24213 0.51559 0.22469 0.51724 0.22796 0.50985 0.21965 0.50606 0.23333 0.51045 0.23152 0.51762 0.24662 0.51772 0.24641 0.51802 0.24446 -2.7317 -2.3924 -1.7677 4.0387 -106.8286 -134.4832 -122.5963 -2.9566 -7.0079 -5.0400 14.4741 -13.1805 -1.2936 -2.9566 -7.0079 -5.0400 -291.0309 -29.5416 -5.2692 -40.2402 -7.1606 -49.9596 -56.8859 9.9511 4.0090 22.1986 -10610.0810 -1953.6886 -426.8074 383.0806 -251.6840 110.3444 -2.8832 -88.2636 17.4211 -1866.3675 -1813.5780 -352.4871 -62.5745 -45.3009 69.7416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127167 0.000000 6.389212 4.845840 0.000000 4.065729 3.584508 2.363287 0.000000 7.508204 2.690557 4.506808 4.636914 0.000000 3.326936 2.495406 3.627304 1.472657 4.332762 0.000000 2.896465 3.077128 4.710435 2.544473 5.208292 1.546783 0.000000 4.701012 1.290264 3.622870 2.336232 2.826667 1.537192 2.549873 0.000000 5.744929 2.452975 2.498494 2.308669 2.365740 2.427511 3.565477 1.445014 0.000000 5.424085 3.638692 1.270442 1.400819 3.792380 2.418588 3.580325 2.382177 1.488754 0.000000 1.895459 4.517540 5.463625 3.202799 6.689537 2.590726 1.539592 3.941613 4.853233 4.503603 0.000000 7.104439 3.022618 3.163536 3.686474 1.372002 3.792809 4.831620 2.525193 1.415703 2.604835 6.203143 0.000000 8.247025 4.525873 3.043009 4.454632 2.524865 4.954725 6.031197 3.902429 2.550433 3.109651 7.294359 1.507941 0.000000 8.860047 3.867988 5.691137 6.048235 1.423299 5.739712 6.550848 4.217372 3.755858 5.126793 8.055911 2.552033 3.137090 0.000000 9.210284 4.129169 6.861892 6.907332 2.415652 6.348056 7.094679 4.824093 4.717191 6.162610 8.594279 3.722686 4.476328 1.423752 0.000000 9.998255 5.128396 6.057398 6.851301 2.520480 6.767270 7.556462 5.300369 4.561363 5.752181 9.050067 3.192848 3.141372 1.421231 2.452236 0.000000 1.884275 4.953829 7.563493 5.216950 7.601771 4.041803 3.369308 5.011268 6.328515 6.429478 2.887936 7.535287 8.871523 8.818724 8.905484 10.070695 0.000000 10.586416 5.501271 8.103050 8.291908 3.721645 7.753232 8.460337 6.227163 6.066956 7.488969 9.968334 4.967786 5.481466 2.459224 1.408089 2.830301 10.200023 0.000000 11.277087 6.282772 7.436834 8.246121 3.787532 8.099313 8.851752 6.601491 5.946626 7.156477 10.364654 4.584087 4.460571 2.451507 2.815835 1.411744 11.228925 2.439383 0.000000 11.554998 6.452269 8.362076 8.893588 4.266294 8.541866 9.264064 7.006858 6.595951 7.928869 10.789930 5.325916 5.483006 2.846346 2.448963 2.458220 11.300598 1.415038 1.412997 0.000000 2.805863 2.852819 4.269372 2.137054 4.886920 1.111038 2.165170 2.179491 3.153111 3.135499 2.779203 4.450159 5.620381 6.251644 6.693860 7.382403 3.515967 8.093858 8.669472 8.993688 0.000000 3.858164 3.388419 4.539508 2.744733 5.110050 2.175120 1.108298 2.808689 3.525149 3.521134 2.165293 4.674290 5.765334 6.407619 7.089148 7.261235 4.337199 8.414365 8.562336 9.086706 3.079656 0.000000 3.141681 2.724716 5.546588 3.447863 5.166511 2.154139 1.106408 2.698790 3.971905 4.337974 2.188214 5.082853 6.430055 6.409944 6.750421 7.520291 2.947221 8.075116 8.728437 8.986027 2.516632 1.780404 0.000000 3.901193 4.540687 2.647865 1.019393 5.629602 2.210037 2.998519 3.324960 3.278984 2.113090 3.162744 4.614303 5.217255 7.032203 7.907111 7.789295 5.352659 9.289433 9.190557 9.873168 2.597921 3.231436 4.008580 0.000000 2.464482 5.145686 6.365817 4.192126 7.369327 3.540762 2.187823 4.733396 5.688188 5.422256 1.104343 6.974880 8.090387 8.684436 9.180972 9.660296 2.995546 10.517746 10.940100 11.340977 3.787373 2.506898 2.520241 4.162412 0.000000 2.416392 5.135605 5.026207 2.953981 7.016820 2.884625 2.202661 4.321499 4.946311 4.270328 1.104869 6.326941 7.234547 8.416402 9.098353 9.304643 3.834454 10.485508 10.666710 11.212613 3.160771 2.528805 3.116398 2.605309 1.785007 0.000000 6.794617 1.759274 4.842589 4.434902 1.053768 3.809630 4.572830 2.277663 2.410555 3.896281 6.068512 2.020417 3.420061 2.109849 2.566712 3.396799 6.710850 3.959772 4.538013 4.774511 4.279937 4.603221 4.364724 5.449015 6.707825 6.534326 0.000000 8.797436 5.055554 3.483836 4.971046 2.995102 5.501237 6.370274 4.472091 3.165002 3.649504 7.645531 2.166806 1.106690 3.405625 4.825600 3.058749 9.407887 5.706806 4.322957 5.509960 6.303709 5.917613 6.780090 5.710064 8.341827 7.556365 3.911798 0.000000 7.980666 4.929933 2.192908 4.021050 3.389452 4.813018 5.976367 4.060875 2.625059 2.625102 7.076299 2.135455 1.101307 4.173651 5.459230 4.231739 8.824802 6.509804 5.523400 6.544340 5.438893 5.750024 6.537301 4.624989 7.936902 6.867568 4.139708 1.772327 0.000000 9.028076 5.066123 3.932675 5.349448 2.753591 5.764472 6.921931 4.614894 3.372476 4.029870 8.209008 2.169330 1.103816 2.936104 4.174563 2.764430 9.576125 5.006795 3.909224 4.904332 6.305977 6.737417 7.236383 6.109246 9.032358 8.193748 3.735187 1.788547 1.814131 0.000000 8.519089 3.547443 6.935943 6.636386 2.605625 5.889657 6.608346 4.429145 4.625334 6.087317 8.064004 3.914863 4.933480 2.180368 1.096297 3.443320 8.083486 2.176647 3.912123 3.443109 6.101644 6.747168 6.156501 7.628773 8.645647 8.656520 2.324901 5.415312 5.810736 4.744753 0.000000 9.998877 5.405213 5.490306 6.568146 2.803609 6.696427 7.482023 5.336173 4.375749 5.367078 8.927248 3.011699 2.562743 2.191939 3.449523 1.090953 10.247037 3.920365 2.164545 3.437185 7.410201 7.080322 7.591970 7.447496 9.544505 9.062617 3.786960 2.188352 3.609886 2.330801 4.356296 0.000000 2.501036 4.029991 7.206839 4.940195 6.708311 3.594003 3.087268 4.281984 5.674483 6.002296 3.142260 6.777081 8.176584 7.865940 7.873080 9.155194 1.100951 9.146357 10.267229 10.276976 3.086206 4.068432 2.420382 5.276791 3.392209 4.159498 5.771646 8.732233 8.234350 8.820735 7.023709 9.404230 0.000000 2.433237 5.741143 8.353253 6.029263 8.379949 4.896889 4.406600 5.845728 7.156369 7.244235 3.850293 8.345403 9.677702 9.564441 9.556201 10.861256 1.101018 10.823678 11.987741 11.984217 4.195555 5.409497 3.995996 6.101158 3.974697 4.691196 7.472925 10.284226 9.607694 10.321253 8.670259 11.088421 1.798911 0.000000 2.486023 5.443398 8.097816 5.753595 8.089005 4.602088 3.586952 5.545382 6.861273 6.969088 2.991959 8.051732 9.395563 9.282160 9.382414 10.492622 1.102126 10.649559 11.637722 11.722277 4.294420 4.366136 3.100466 5.881254 2.683322 3.973954 7.190036 9.826547 9.387369 10.158597 8.592100 10.645225 1.810092 1.798894 0.000000 10.993959 5.999760 9.005424 9.021282 4.583203 8.356255 9.018119 6.863798 6.871954 8.318554 10.499787 5.876615 6.490731 3.447280 2.168050 3.925529 10.447764 1.095267 3.435604 2.181844 8.598872 9.052485 8.526383 10.019151 11.019038 11.095573 4.638700 6.769528 7.491088 6.008905 2.498702 5.015504 9.365549 10.996752 10.898695 0.000000 12.157712 7.239861 7.919768 8.949117 4.680379 8.923945 9.664711 7.462840 6.684819 7.783194 11.163211 5.295254 4.908684 3.439035 3.911360 2.167068 12.184055 3.434640 1.095599 2.177807 9.548911 9.296053 9.604806 9.858581 11.728587 11.400331 5.503081 4.596739 5.919041 4.327870 5.007641 2.476171 11.246873 12.971595 12.570250 4.345413 0.000000 12.610323 7.498153 9.415843 9.988134 5.360898 9.627133 10.327773 8.090926 7.689458 9.013581 11.856594 6.409326 6.491402 3.941206 3.441980 3.449343 12.298941 2.183763 2.181859 1.094867 10.064413 10.142419 10.017333 10.966503 12.386489 12.294908 5.846025 6.470901 7.542770 5.855004 4.349114 4.337356 11.260292 12.962818 12.707720 2.519695 2.513933 0.000000 0.6290664 0.1258708 0.1079255 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10767 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1238.84600341377 -1238.66042447903 0.185578934733 -1239.03148110197 -0.371056622931 -1239.15325123962 -0.121770137651 -1239.23295131065 -0.079700071039 -1239.24987977678 -0.016928466128 -1239.25202931162 -0.002149534837 -1239.25252826186 -0.000498950243 -1239.25259339860 -0.000065136735 -1239.25259550302 -0.000002104425 -1239.25258308591 0.000012417114 -1239.25258647856 -0.000003392653 -1239.25258487500 0.000001603558 -1239.25258689677 -0.000002021767 -1239.25258695078 -0.000000054007 -1239.25258695185 -0.000000001069 -1239.25258695196 -0.000000000111 -1239.25258695196 -0.000000000008 -1239.25258695 18 1.234932817205e+03 -6.089853221277e+03 2.024085824049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. -1.07474804e+00 -9.41240130e-01 -6.95467094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023488793 0.014672633 0.031683868 -0.024980748 -0.084772502 -0.005025722 -0.020811955 0.072825318 0.001247113 -0.011416897 -0.028467659 -0.003115412 -0.007331811 -0.007929107 0.000305825 -0.003543372 0.008171263 0.006616899 -0.009905970 -0.005916897 -0.010225252 0.021953577 0.077164053 0.007601214 0.015578162 0.000708629 -0.000156404 0.030228237 -0.049395891 0.001542232 0.001202820 0.009260178 -0.018601949 -0.005792322 -0.013280303 -0.001478729 -0.002172678 0.024995595 0.008017995 0.019243567 0.001030606 0.002578264 0.003829869 -0.002842022 0.001745026 0.001668551 0.003408869 -0.003799641 -0.007827617 -0.021651940 -0.006496044 -0.006049582 -0.007771622 0.006980298 -0.005476391 0.006258429 -0.007888999 -0.011595914 -0.001959458 0.000123808 -0.002138251 -0.000448335 -0.008710336 -0.000723310 0.000870504 0.003318255 0.001744236 0.002557565 0.002246236 0.005636274 0.011699323 0.001764050 -0.000231325 -0.000540548 0.000465090 -0.000131649 -0.002366962 0.000851281 0.003117867 0.011625565 0.000899234 -0.001304732 -0.000464016 -0.002739069 -0.000633477 -0.009351651 -0.004798490 -0.003845744 -0.005401969 -0.000862573 0.003226023 -0.000473338 0.002225261 0.002348251 0.001092272 -0.001962003 -0.004191615 -0.001627062 -0.000120824 0.001414095 0.000484669 0.001932127 0.002902499 -0.000973024 -0.005561841 -0.001584088 -0.001965419 0.002193812 -0.001776923 0.001420050 -0.002544343 -0.004116450 -0.000645794 -0.000250257 0.084772502 0.016317943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.27434885393 -1239.27439670403 -0.000047850101 -1239.27439588089 0.000000823143 -1239.27439698139 -0.000001100501 -1239.27439700163 -0.000000020236 -1239.27439702117 -0.000000019540 -1239.27439702243 -0.000000001260 -1239.27439702245 -0.000000000026 -1239.27439702241 0.000000000040 -1239.27439702 9 1.234027927155e+03 -6.058078705610e+03 2.008594124611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078574 -18.756238 -18.725743 -14.051952 -14.018432 -9.997925 -9.989504 -9.983965 -9.969476 -9.949895 -9.933786 -9.922998 -9.922479 -9.922362 -9.921962 -9.919592 -9.918675 -9.913146 -9.911557 -9.902255 -7.679224 -5.702738 -5.697910 -5.687955 -0.948444 -0.934537 -0.895954 -0.855959 -0.791132 -0.744527 -0.737878 -0.694627 -0.694028 -0.685429 -0.674967 -0.642613 -0.602295 -0.585103 -0.571123 -0.548887 -0.531872 -0.520010 -0.507097 -0.494666 -0.460197 -0.456184 -0.436936 -0.424773 -0.416780 -0.414511 -0.404478 -0.399527 -0.394813 -0.389887 -0.381640 -0.375126 -0.371906 -0.368070 -0.363359 -0.355272 -0.349025 -0.341528 -0.335854 -0.330936 -0.330424 -0.327274 -0.317927 -0.309798 -0.303533 -0.272067 -0.245954 -0.242561 -0.218935 -0.212549 -0.196371 -0.195066 -0.191310 -0.095620 -0.053636 -0.042833 -0.026797 0.005754 0.017855 0.059830 0.070484 0.072877 0.080684 0.087376 0.098685 0.099829 0.107155 0.111528 0.118254 0.121180 0.125597 0.132908 0.139716 0.142507 0.147789 0.148724 0.155982 0.159480 0.168327 0.171285 0.182142 0.186257 0.192897 0.193445 0.206374 0.214049 0.216173 0.227045 0.235053 0.239670 0.245850 0.254224 0.260504 0.266050 0.268840 0.273236 0.276895 0.280807 0.285893 0.291818 0.294976 0.300180 0.303189 0.316781 0.323942 0.328840 0.331523 0.334292 0.344907 0.357338 0.361460 0.369977 0.371999 0.373372 0.376079 0.389114 0.394451 0.398645 0.404000 0.408633 0.421226 0.429113 0.434367 0.441480 0.445416 0.451055 0.464304 0.476309 0.479926 0.489246 0.502641 0.507593 0.516031 0.527754 0.528023 0.543028 0.557693 0.588506 0.596152 0.606893 0.612064 0.621881 0.626979 0.636404 0.641986 0.650513 0.682576 0.691499 0.709240 0.716070 0.770230 0.785529 0.788054 0.818684 0.832732 0.840338 0.845578 0.864933 0.883550 0.887585 0.902535 0.904067 0.917083 0.930917 0.957717 0.970606 0.977988 0.985324 1.009572 1.019652 1.034352 1.055551 1.064495 1.075088 1.079508 1.089660 1.111151 1.115320 1.120818 1.134918 1.149258 1.166351 1.178899 1.199402 1.203366 1.246865 1.273389 1.280552 1.305850 1.355342 1.382711 1.437139 1.484839 1.493438 1.693506 1.750445 5.143173 5.172935 5.205879 7.409265 22.277113 22.349472 22.505753 22.525835 22.537948 22.539456 22.563001 22.588909 22.610886 22.626849 22.649759 22.654992 22.659633 22.737183 22.756482 31.490188 31.516273 41.552139 41.588675 191.644794 121.096366 29.117628 29.117775 22.043941 22.045397 15.956876 15.956992 15.954499 15.957119 15.957323 15.957819 15.954666 15.955674 15.955598 15.955123 15.957036 15.956132 15.957251 15.951453 15.954329 18.393201 17.453441 17.460873 17.473761 2.420289 2.513265 1.959189 2.051086 1.539105 1.578196 1.678330 1.717061 1.622831 1.707131 1.528047 1.545788 1.583567 1.715227 1.434564 1.546948 1.773167 1.509304 1.635629 1.317656 1.388689 1.315267 1.346341 1.210286 1.227197 1.405851 1.225340 1.337627 1.154596 1.201584 1.085121 1.723247 1.462354 1.492233 1.356421 1.141026 1.455791 1.613208 1.735913 1.620094 1.473984 1.364509 1.434478 1.361891 1.467634 1.776761 1.358647 1.145694 2.316878 1.985578 1.657453 2.375851 1.879767 1.763844 1.377168 1.849951 1.915171 1.837953 2.094038 1.385044 1.924787 1.371161 1.488216 1.407803 1.355249 1.264151 1.186580 1.235339 1.329576 1.345675 1.222706 1.262064 1.158254 1.103742 1.376669 1.450647 1.303983 1.361005 1.320517 1.594174 1.667043 1.564372 1.441505 1.578351 1.664615 1.525824 1.334159 1.494464 1.473927 1.457570 1.379145 1.304110 1.436292 1.476788 1.390762 1.600328 1.715560 1.767751 1.779240 1.587605 1.601332 1.370310 1.693269 1.832367 1.740815 1.432316 1.599964 1.576882 1.986382 1.727457 1.823028 1.720209 1.689918 2.069575 2.028420 1.906029 1.798904 1.824363 1.832342 2.302711 2.096205 2.012528 1.945984 1.835846 2.063974 2.127882 2.046197 1.882166 2.021852 2.123612 2.148437 2.127597 2.150011 2.568425 2.354557 2.584101 2.754633 2.286207 2.142087 2.387992 3.053585 2.262826 2.500626 2.102011 2.249545 2.058584 2.549892 2.375542 2.591052 2.708744 2.641406 2.570061 2.645042 2.611184 2.753033 2.697031 2.687386 2.894406 2.860363 2.833115 2.708999 2.928991 2.915148 2.893476 2.902874 2.962755 2.983056 2.888616 2.975477 2.840087 2.983725 2.725928 2.789464 2.737163 2.669467 2.679869 2.861637 2.655811 2.730702 2.861523 2.829828 2.723431 2.582607 2.758022 2.890039 2.915826 2.756739 2.741378 2.795863 3.052582 2.796121 3.675638 3.281541 3.433790 5.152679 5.250755 13.881152 13.851579 13.884184 29.711057 57.409820 57.413517 57.411925 57.408113 57.403506 57.401541 57.401190 57.408142 57.392263 57.396487 57.379416 57.390555 57.394454 57.391053 57.381368 80.073632 80.071325 105.843068 105.842199 495.177393 1.234027927155D+03 PT7077.500S Mon Mar 5 20:06:48 2018 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 S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.215384 -0.239039 -0.261685 -0.424804 -0.482436 -0.102347 -0.416640 0.084008 -0.148620 0.118643 -0.746735 0.334750 -0.808940 0.421559 -0.420579 -0.347506 -0.878535 -0.197121 -0.221397 -0.245750 0.260172 0.236117 0.248545 0.304735 0.275188 0.258795 0.368517 0.242768 0.310977 0.249153 0.259722 0.254805 0.270491 0.260611 0.258034 0.235766 0.235872 0.237524 0.00000 -9.99792 -9.98950 -9.98396 -9.96948 -9.94989 -9.93379 -9.92300 -9.92248 -9.92236 -9.92196 -9.91959 -9.91868 -9.91315 -9.91156 -9.90226 -7.67922 -5.70274 -5.69791 -5.68796 -0.94844 -0.93454 -0.89595 -0.85596 -0.79113 -0.74453 -0.73788 -0.69463 -0.69403 -0.68543 -0.67497 -0.64261 -0.60229 -0.58510 -0.57112 -0.54889 -0.53187 -0.52001 -0.50710 -0.49467 -0.46020 -0.45618 -0.43694 -0.42477 -0.41678 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2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74105 1.22735 0.97772 1.00864 1.07309 0.85893 1.80780 1.78962 1.79755 0.21007 0.21251 0.21177 0.81131 0.58409 0.67927 0.89596 0.36945 0.59418 1.13250 0.85922 0.96647 0.88024 1.25584 1.08225 1.03858 0.41407 0.27349 0.40321 1.13250 0.85921 0.96930 0.86588 1.29512 1.02972 1.05659 0.45669 0.22760 0.40014 1.15916 0.83117 0.82055 0.72574 0.97362 0.94923 1.18855 0.18791 0.09861 0.47914 1.15914 0.83107 0.82294 0.78246 0.98787 1.02281 1.10599 0.15941 0.15004 0.44249 1.17432 0.81403 0.73171 0.59072 0.90600 0.76873 0.93426 0.01722 -0.01047 0.17404 1.17430 0.81422 0.72612 0.61011 0.85066 0.92800 0.88175 0.03685 0.18936 0.16581 1.17456 0.81372 0.78027 0.36723 0.91376 0.87169 0.70110 0.02462 0.07080 0.17829 1.17415 0.81400 0.73239 0.48902 0.89398 0.89175 0.88487 -0.02343 -0.03217 0.30641 1.17454 0.81393 0.78844 0.21825 0.86160 0.88350 0.74373 0.16751 0.07492 0.17154 1.17436 0.81419 0.71351 0.79283 0.87351 0.92190 0.83394 0.14729 0.27197 0.17768 1.17452 0.81387 0.77434 0.33914 0.92819 0.87135 0.71269 -0.02112 -0.08621 0.15792 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.149648 -0.305866 -0.292767 -0.413672 -0.464228 -0.100575 -0.377179 0.103957 -0.130968 0.102038 -0.721187 0.335301 -0.804743 0.429795 -0.429661 -0.319864 -0.839949 -0.196264 -0.223637 -0.248209 0.264386 0.231955 0.245391 0.318168 0.271599 0.261776 0.376626 0.236957 0.318686 0.246354 0.250739 0.248784 0.266558 0.256469 0.256672 0.232633 0.229812 0.234467 0.00000 -8.90144006e-01 -1.08000221e+00 -5.59242867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2625 -2.7451 -1.4215 3.8308 -107.3876 -132.5934 -126.6995 -7.6438 -4.6721 -4.0061 14.8392 -10.3666 -4.4726 -7.6438 -4.6721 -4.0061 -283.1041 -62.4868 2.2345 -63.1447 -19.9371 -44.7311 -36.0200 7.4837 7.1074 15.4266 -10550.7996 -2242.0531 -349.5284 275.0656 -225.4853 87.7697 8.7528 -150.3423 50.3073 -1821.6224 -1864.9912 -388.4101 -51.9351 -43.2725 36.0835 0 -1239.274397 9.542E-9 9.387E-6 11.0326123,-7.7073172,-3.3252951,-5.6829882,-3.4736074,-2.9784417 C01 [X(C15H18N2O2S1)] -0.890144 -1.0800022 -0.5592429 @ 0.000011412 0.000014547 0.000019794 -0.000015031 -0.000039263 -0.000000494 -0.000004177 0.000008076 -0.000001513 -0.000016072 -0.000010302 -0.000003352 -0.000016157 -0.000006713 -0.000003090 0.000011945 -0.000002001 -0.000016740 -0.000009215 -0.000003469 0.000011381 0.000003838 0.000038999 0.000005109 0.000014224 -0.000013656 0.000004042 0.000006603 0.000018704 -0.000003837 -0.000008849 -0.000001300 -0.000024894 0.000000465 -0.000007799 -0.000009286 0.000015158 0.000017369 0.000008019 0.000015766 0.000009118 0.000015314 0.000011312 0.000007297 -0.000000965 -0.000009834 0.000006470 -0.000004000 -0.000002731 -0.000009368 -0.000004301 -0.000008751 -0.000007339 -0.000002584 0.000002804 0.000009301 -0.000000510 -0.000000753 -0.000012742 0.000010068 -0.000003110 -0.000001926 -0.000002625 -0.000000160 0.000001880 0.000001829 0.000003940 -0.000005383 0.000002078 0.000010912 0.000004304 -0.000004667 -0.000001830 -0.000002097 -0.000003478 0.000003973 0.000000890 0.000003563 -0.000003637 0.000006404 0.000000148 -0.000001919 -0.000001664 -0.000003587 -0.000000983 -0.000004292 -0.000006603 -0.000007293 -0.000002503 -0.000001317 0.000002780 -0.000000987 0.000004732 -0.000001390 -0.000010064 -0.000003281 -0.000003635 0.000000870 0.000002652 0.000002901 0.000001270 0.000005224 0.000001661 -0.000001696 -0.000003476 0.000001361 -0.000001012 0.000006997 -0.000002255 -0.000000167 0.000000168 -0.000003273 0.000000245 0.000003482 272.23769999999985 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264927 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.23769999999985 0 1 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13065.inp" -scrdir="/scratch/" chk=000264927-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264927 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000035 0.083289 0.028067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.671665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1576.1822269732 244 564 244 77 77 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 38 38 38 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 0 272.23769999999985 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127167 0.000000 6.389212 4.845840 0.000000 4.065729 3.584508 2.363287 0.000000 7.508204 2.690557 4.506809 4.636915 0.000000 3.326936 2.495406 3.627304 1.472657 4.332762 0.000000 2.896465 3.077127 4.710435 2.544473 5.208291 1.546783 0.000000 4.701011 1.290264 3.622871 2.336232 2.826668 1.537192 2.549872 0.000000 5.744929 2.452974 2.498495 2.308669 2.365739 2.427511 3.565476 1.445014 0.000000 5.424086 3.638692 1.270442 1.400819 3.792380 2.418588 3.580325 2.382177 1.488754 0.000000 1.895459 4.517540 5.463625 3.202799 6.689536 2.590726 1.539593 3.941612 4.853233 4.503603 0.000000 7.104439 3.022618 3.163536 3.686474 1.372002 3.792809 4.831620 2.525194 1.415703 2.604835 6.203143 0.000000 8.247024 4.525872 3.043009 4.454631 2.524865 4.954725 6.031196 3.902429 2.550433 3.109650 7.294358 1.507940 0.000000 8.860046 3.867988 5.691137 6.048235 1.423298 5.739712 6.550847 4.217372 3.755857 5.126792 8.055910 2.552032 3.137090 0.000000 9.210284 4.129170 6.861893 6.907332 2.415652 6.348056 7.094679 4.824093 4.717190 6.162610 8.594279 3.722686 4.476328 1.423752 0.000000 9.998255 5.128396 6.057399 6.851301 2.520480 6.767270 7.556461 5.300369 4.561362 5.752181 9.050066 3.192848 3.141372 1.421231 2.452236 0.000000 1.884276 4.953829 7.563494 5.216950 7.601771 4.041803 3.369308 5.011267 6.328515 6.429478 2.887936 7.535287 8.871523 8.818723 8.905484 10.070694 0.000000 10.586416 5.501272 8.103051 8.291909 3.721645 7.753232 8.460337 6.227164 6.066956 7.488969 9.968334 4.967787 5.481467 2.459225 1.408089 2.830301 10.200023 0.000000 11.277087 6.282773 7.436835 8.246121 3.787532 8.099313 8.851752 6.601492 5.946625 7.156477 10.364654 4.584087 4.460572 2.451507 2.815835 1.411744 11.228925 2.439383 0.000000 11.554998 6.452268 8.362076 8.893588 4.266293 8.541866 9.264063 7.006858 6.595950 7.928868 10.789929 5.325916 5.483006 2.846346 2.448963 2.458220 11.300598 1.415037 1.412997 0.000000 2.805863 2.852819 4.269372 2.137055 4.886920 1.111038 2.165170 2.179491 3.153111 3.135500 2.779203 4.450159 5.620381 6.251644 6.693860 7.382402 3.515967 8.093858 8.669472 8.993688 0.000000 3.858165 3.388419 4.539508 2.744734 5.110050 2.175121 1.108298 2.808689 3.525149 3.521135 2.165293 4.674290 5.765333 6.407619 7.089148 7.261235 4.337199 8.414365 8.562337 9.086706 3.079656 0.000000 3.141681 2.724716 5.546588 3.447863 5.166512 2.154140 1.106409 2.698790 3.971906 4.337975 2.188213 5.082854 6.430055 6.409944 6.750422 7.520292 2.947220 8.075117 8.728438 8.986027 2.516632 1.780404 0.000000 3.901192 4.540687 2.647866 1.019393 5.629603 2.210037 2.998519 3.324960 3.278985 2.113091 3.162744 4.614303 5.217255 7.032203 7.907112 7.789295 5.352659 9.289433 9.190557 9.873168 2.597921 3.231436 4.008580 0.000000 2.464482 5.145685 6.365818 4.192127 7.369328 3.540762 2.187824 4.733396 5.688189 5.422256 1.104343 6.974881 8.090387 8.684436 9.180972 9.660296 2.995546 10.517747 10.940101 11.340977 3.787373 2.506899 2.520240 4.162412 0.000000 2.416392 5.135605 5.026208 2.953981 7.016820 2.884626 2.202662 4.321500 4.946312 4.270329 1.104870 6.326942 7.234547 8.416402 9.098354 9.304643 3.834455 10.485509 10.666711 11.212613 3.160771 2.528806 3.116399 2.605309 1.785007 0.000000 6.794616 1.759274 4.842590 4.434902 1.053768 3.809630 4.572830 2.277663 2.410554 3.896281 6.068512 2.020418 3.420061 2.109849 2.566712 3.396799 6.710850 3.959773 4.538014 4.774510 4.279936 4.603221 4.364724 5.449015 6.707825 6.534327 0.000000 8.797435 5.055554 3.483836 4.971046 2.995101 5.501237 6.370273 4.472091 3.165002 3.649503 7.645531 2.166806 1.106690 3.405625 4.825600 3.058749 9.407886 5.706806 4.322957 5.509960 6.303709 5.917613 6.780091 5.710064 8.341827 7.556365 3.911797 0.000000 7.980666 4.929933 2.192908 4.021050 3.389452 4.813019 5.976367 4.060876 2.625060 2.625102 7.076299 2.135455 1.101307 4.173651 5.459230 4.231739 8.824803 6.509804 5.523399 6.544339 5.438894 5.750024 6.537302 4.624990 7.936903 6.867569 4.139708 1.772327 0.000000 9.028076 5.066123 3.932675 5.349448 2.753590 5.764473 6.921931 4.614894 3.372476 4.029870 8.209008 2.169330 1.103816 2.936104 4.174564 2.764430 9.576125 5.006795 3.909224 4.904332 6.305977 6.737417 7.236384 6.109247 9.032358 8.193748 3.735187 1.788546 1.814131 0.000000 8.519089 3.547443 6.935944 6.636387 2.605625 5.889657 6.608345 4.429145 4.625333 6.087317 8.064003 3.914864 4.933481 2.180368 1.096297 3.443320 8.083486 2.176648 3.912124 3.443109 6.101643 6.747168 6.156501 7.628774 8.645647 8.656520 2.324901 5.415312 5.810736 4.744754 0.000000 9.998876 5.405213 5.490306 6.568146 2.803609 6.696427 7.482022 5.336173 4.375748 5.367077 8.927248 3.011698 2.562743 2.191938 3.449523 1.090953 10.247036 3.920365 2.164545 3.437185 7.410201 7.080321 7.591970 7.447496 9.544505 9.062617 3.786959 2.188353 3.609886 2.330801 4.356296 0.000000 2.501036 4.029991 7.206839 4.940195 6.708310 3.594002 3.087268 4.281983 5.674483 6.002295 3.142259 6.777081 8.176583 7.865940 7.873080 9.155193 1.100951 9.146357 10.267228 10.276975 3.086205 4.068432 2.420381 5.276791 3.392209 4.159498 5.771645 8.732232 8.234349 8.820735 7.023708 9.404229 0.000000 2.433238 5.741143 8.353253 6.029263 8.379949 4.896889 4.406601 5.845728 7.156369 7.244235 3.850294 8.345404 9.677702 9.564441 9.556201 10.861255 1.101019 10.823679 11.987741 11.984217 4.195555 5.409497 3.995995 6.101158 3.974697 4.691196 7.472925 10.284226 9.607695 10.321253 8.670259 11.088421 1.798912 0.000000 2.486023 5.443398 8.097816 5.753595 8.089005 4.602088 3.586952 5.545381 6.861273 6.969088 2.991959 8.051732 9.395562 9.282160 9.382414 10.492621 1.102125 10.649559 11.637722 11.722277 4.294420 4.366136 3.100465 5.881254 2.683322 3.973954 7.190036 9.826547 9.387369 10.158597 8.592100 10.645225 1.810092 1.798893 0.000000 10.993959 5.999761 9.005425 9.021283 4.583203 8.356256 9.018119 6.863798 6.871953 8.318554 10.499787 5.876616 6.490732 3.447281 2.168050 3.925529 10.447764 1.095267 3.435605 2.181845 8.598873 9.052486 8.526383 10.019152 11.019038 11.095574 4.638700 6.769528 7.491089 6.008906 2.498703 5.015505 9.365549 10.996753 10.898695 0.000000 12.157712 7.239861 7.919769 8.949117 4.680379 8.923945 9.664711 7.462841 6.684818 7.783194 11.163211 5.295254 4.908685 3.439035 3.911360 2.167069 12.184054 3.434640 1.095599 2.177806 9.548911 9.296053 9.604807 9.858582 11.728587 11.400331 5.503081 4.596740 5.919041 4.327870 5.007642 2.476171 11.246873 12.971595 12.570250 4.345413 0.000000 12.610323 7.498153 9.415843 9.988134 5.360898 9.627134 10.327773 8.090927 7.689458 9.013581 11.856594 6.409326 6.491402 3.941207 3.441980 3.449343 12.298941 2.183763 2.181860 1.094867 10.064413 10.142419 10.017334 10.966504 12.386490 12.294909 5.846025 6.470901 7.542770 5.855004 4.349115 4.337356 11.260291 12.962819 12.707720 2.519696 2.513932 0.000000 C15H18N2O2S 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 0 272.23769999999985 AuxInfo=1/0/N:13,17,20,18,19,15,16,7,11,12,14,6,9,8,10,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,18.1,19.1/rA:38SO1O1NNCCC3C3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s2s6;s8;s3s4s9;s1s7;s5s9;s12;s5;s14;s14;s1;s15;s16;s18s19;s6;s7;s7;s4;s11;s11;s5;s13;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6290663 0.1258708 0.1079255 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= 12880 NPrTT= 64734 LenC2= 10767 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1238.87094313895 -1238.36389628389 0.507046855052 -1238.87742810469 -0.513531820794 -1239.13752925999 -0.260101155304 -1239.20044822534 -0.062918965348 -1239.26615953629 -0.065711310955 -1239.27266524983 -0.006505713540 -1239.27396360008 -0.001298350245 -1239.27415035265 -0.000186752566 -1239.27416762110 -0.000017268454 -1239.27417046085 -0.000002839748 -1239.27437900118 -0.000208540333 -1239.27438303820 -0.000004037020 -1239.27438248521 0.000000552991 -1239.27438316312 -0.000000677906 -1239.27438317569 -0.000000012574 -1239.27438317596 -0.000000000267 -1239.27438317612 -0.000000000159 -1239.27438317615 -0.000000000034 -1239.27438318 19 1.234027950413e+03 -6.058078677725e+03 2.008594117163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.64D+02 2.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.49D+02 2.82D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.16D-01 8.10D-02. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.61D-04 1.60D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 5.29D-08 2.20D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.77D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.58D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.270 -15.819 215.483 10.430 11.724 114.793 572.053 -22.507 450.402 31.976 30.380 197.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3762.700S Mon Mar 5 20:22:48 2018 -88.07856 -18.75624 -18.72575 -14.05195 -14.01842 -9.99792 -9.98950 -9.98397 -9.96948 -9.94990 -9.93378 -9.92301 -9.92249 -9.92237 -9.92197 -9.91959 -9.91868 -9.91315 -9.91156 -9.90225 -7.67921 -5.70273 -5.69790 -5.68794 -0.94844 -0.93454 -0.89596 -0.85596 -0.79114 -0.74453 -0.73788 -0.69463 -0.69403 -0.68543 -0.67497 -0.64261 -0.60230 -0.58510 -0.57113 -0.54889 -0.53187 -0.52001 -0.50710 -0.49467 -0.46020 -0.45619 -0.43694 -0.42477 -0.41678 -0.41451 -0.40448 -0.39953 -0.39481 -0.38989 -0.38164 -0.37513 -0.37191 -0.36807 -0.36336 -0.35528 -0.34902 -0.34153 -0.33585 -0.33094 -0.33042 -0.32728 -0.31793 -0.30980 -0.30353 -0.27206 -0.24595 -0.24256 -0.21894 -0.21255 -0.19637 -0.19507 -0.19131 -0.09562 -0.05364 -0.04283 -0.02680 0.00576 0.01786 0.05983 0.07048 0.07287 0.08068 0.08737 0.09869 0.09983 0.10715 0.11153 0.11825 0.12118 0.12559 0.13291 0.13973 0.14252 0.14780 0.14873 0.15598 0.15948 0.16834 0.17128 0.18215 0.18626 0.19289 0.19345 0.20637 0.21405 0.21616 0.22705 0.23505 0.23968 0.24585 0.25422 0.26050 0.26605 0.26880 0.27323 0.27690 0.28080 0.28588 0.29182 0.29498 0.30021 0.30319 0.31680 0.32395 0.32884 0.33153 0.33430 0.34492 0.35733 0.36147 0.36998 0.37196 0.37336 0.37608 0.38912 0.39446 0.39860 0.40397 0.40861 0.42124 0.42912 0.43439 0.44149 0.44542 0.45105 0.46430 0.47631 0.47992 0.48925 0.50265 0.50761 0.51604 0.52776 0.52803 0.54304 0.55770 0.58852 0.59616 0.60690 0.61207 0.62191 0.62700 0.63643 0.64201 0.65056 0.68258 0.69150 0.70925 0.71608 0.77025 0.78553 0.78806 0.81870 0.83274 0.84035 0.84557 0.86494 0.88354 0.88759 0.90254 0.90406 0.91707 0.93091 0.95771 0.97062 0.97797 0.98533 1.00958 1.01965 1.03437 1.05555 1.06450 1.07507 1.07948 1.08967 1.11116 1.11532 1.12082 1.13494 1.14926 1.16635 1.17889 1.19941 1.20337 1.24688 1.27340 1.28057 1.30584 1.35533 1.38271 1.43713 1.48484 1.49343 1.69352 1.75045 5.14318 5.17294 5.20590 7.40928 22.27711 22.34947 22.50576 22.52583 22.53795 22.53946 22.56301 22.58891 22.61089 22.62685 22.64976 22.65499 22.65963 22.73719 22.75648 31.49019 31.51628 41.55214 41.58867 191.64480 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 S O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.149652 -0.305879 -0.292799 -0.413692 -0.464297 -0.100714 -0.377144 0.103948 -0.130992 0.102171 -0.721071 0.335295 -0.804680 0.429801 -0.429656 -0.319847 -0.839946 -0.196291 -0.223608 -0.248205 0.264434 0.231949 0.245394 0.318162 0.271564 0.261745 0.376636 0.236946 0.318673 0.246331 0.250749 0.248784 0.266548 0.256467 0.256658 0.232644 0.229801 0.234470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C C C C C C C C C 0.149652 -0.305879 -0.292799 -0.095530 -0.087661 0.163720 0.100199 0.103948 -0.130992 0.102171 -0.187761 0.335295 -0.002730 0.429801 -0.178907 -0.071063 -0.060274 0.036353 0.006193 -0.013735 0.00000 8.45006751e-01 -1.09640254e+00 5.96089510e-01 3.46269826e+02 -1.58192274e+01 2.15482892e+02 1.04299049e+01 1.17241341e+01 1.14792654e+02 -5.8815 -3.5832 -0.0010 0.0006 0.0010 3.3819 21.2628 24.0484 32.0131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5339 23.9363 32.0067 37.1846 60.0805 81.7535 108.1706 112.5125 122.3166 148.4037 175.4415 200.8539 221.7774 229.3805 242.7390 265.2388 274.7647 301.6444 333.4411 384.8637 400.5374 409.3287 435.0530 445.0664 494.2757 507.5515 543.4519 557.3073 599.6241 611.2783 616.9939 626.7122 644.6354 666.8347 692.2715 704.7661 718.3601 762.9265 772.8017 802.8144 817.6584 835.6469 907.6435 922.1809 962.6918 967.4187 969.6164 978.1788 982.1336 988.2043 993.5409 995.7275 1025.1321 1041.5671 1047.7985 1072.0130 1080.7557 1092.7725 1109.0592 1159.5932 1175.0826 1182.6574 1194.7771 1210.7552 1234.7224 1253.8550 1269.4137 1281.6660 1325.1955 1332.2480 1336.8011 1346.3305 1372.5338 1380.4515 1402.3692 1412.0517 1437.9745 1439.4715 1447.1734 1452.8636 1455.8217 1470.5567 1481.3750 1487.3789 1514.5068 1567.5710 1588.9490 1612.0016 1636.7095 1676.0809 2959.5311 2981.0733 2987.9540 3000.4825 3003.8321 3010.5708 3051.1883 3065.2903 3079.7817 3102.7828 3118.7558 3129.6194 3131.6659 3137.0312 3150.2573 3168.8453 3197.7187 3587.0844 5.0180 3.9063 3.6317 5.9191 4.2671 5.0781 4.6949 4.3557 5.1721 1.5296 2.9611 3.1064 5.8748 3.6218 4.5917 1.3137 2.1276 3.7696 3.2773 5.1244 3.8461 2.9613 4.1167 4.2447 1.1927 3.1535 3.4585 7.0918 4.3284 5.9146 6.5458 4.0919 4.5912 6.4971 2.1552 4.3684 3.3018 1.9972 3.2733 3.8298 3.2659 1.2655 1.4188 1.6789 2.3921 1.3349 1.3588 1.9244 1.8386 2.6898 1.3086 1.5717 2.3864 1.7647 1.7360 2.2909 2.3932 1.5786 2.8266 1.1491 1.0524 1.3028 1.1220 2.0774 3.2576 2.0952 3.0645 1.3349 1.4061 1.4317 1.3709 1.1833 1.9304 5.9318 1.3467 3.1963 2.2651 1.0857 1.0729 1.1909 1.0669 1.0591 2.2178 1.1544 4.2533 6.1735 5.8706 5.8395 7.1817 1.6724 1.0814 1.0380 1.0607 1.0857 1.0300 1.0587 1.1005 1.0949 1.1053 1.1016 1.1054 1.0866 1.1028 1.0885 1.0943 1.0999 1.0938 1.0789 0.0012 0.0013 0.0022 0.0048 0.0091 0.0200 0.0324 0.0325 0.0456 0.0198 0.0537 0.0738 0.1702 0.1123 0.1594 0.0545 0.0946 0.2021 0.2147 0.4472 0.3635 0.2923 0.4591 0.4954 0.1717 0.4786 0.6018 1.2978 0.9169 1.3021 1.4682 0.9469 1.1241 1.7022 0.6085 1.2784 1.0039 0.6849 1.1518 1.4543 1.2865 0.5207 0.6887 0.8412 1.3062 0.7361 0.7527 1.0849 1.0449 1.5476 0.7611 0.9181 1.4776 1.1280 1.1229 1.5512 1.6470 1.1107 2.0485 0.9104 0.8562 1.0736 0.9437 1.7943 2.9261 1.9408 2.9095 1.2919 1.4549 1.4972 1.4434 1.2638 2.1427 6.6601 1.5604 3.7549 2.7595 1.3255 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