Gaussian 09 GINC-KIMIK2070 CBGUSER 000149212 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9207.inp" -scrdir="/scratch/" chk=000149212.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149212 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 16 16 16 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 15.9949146 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 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 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 (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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 11 9 25 10 12 14 13 26 13 15 28 16 30 17 31 17 18 19 20 32 21 33 21 34 35 1.4327 1.4354 1.4279 0.9724 1.4258 0.9724 1.5056 1.4966 1.0805 1.5031 1.0857 1.5411 1.0965 1.4191 1.3988 1.5265 1.0945 1.4315 1.415 1.4173 1.3914 1.0878 1.3985 1.4057 1.0884 1.4077 1.0885 1.4016 1.0906 1.4071 1.4056 1.4054 1.395 1.0882 1.3948 1.088 1.391 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 9 9 12 7 7 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 11 11 6 9 25 9 25 25 8 10 10 12 14 14 13 26 26 13 15 15 12 28 28 16 30 30 17 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 20 35 35 107.6335 107.6058 115.9819 118.5632 118.4889 119.267 114.6669 117.3422 116.6062 118.1045 116.3244 117.1479 110.7395 108.7691 107.0325 112.3791 108.0647 109.7127 121.2796 120.0559 118.6627 109.693 107.5064 107.9958 114.8823 106.9163 109.6678 117.7285 120.6025 121.642 118.6629 124.3656 116.9705 121.1615 119.855 118.9828 119.9359 120.4874 119.576 120.9042 118.4082 120.6817 122.7261 119.9233 117.3481 121.6917 119.3257 118.982 119.1771 121.6362 119.1867 118.9387 121.6267 119.4342 120.8037 120.4865 118.7098 120.7029 120.5209 118.7761 119.9471 119.99 120.0629 119.9252 120.0025 120.0723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 11 11 5 5 9 9 3 3 6 6 25 25 7 7 8 8 9 9 14 14 9 9 12 12 7 7 26 26 10 10 15 15 10 10 13 13 10 10 30 30 12 12 31 31 14 14 18 18 14 14 17 17 15 15 16 16 16 16 32 32 17 17 33 33 18 18 34 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 11 9 11 9 11 3 9 25 3 9 25 3 9 25 8 10 8 10 13 26 13 26 7 10 7 10 7 10 12 14 12 14 13 15 13 15 16 30 16 30 12 28 12 28 11 28 11 28 17 31 17 31 17 18 17 18 16 19 16 19 15 19 15 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -175.2268 60.8103 -57.6595 58.3485 -176.0961 -57.8327 -1.8054 -149.0891 146.2398 -1.044 -22.1892 99.68 -139.1227 -88.715 33.1542 154.3515 121.8192 -116.3116 4.8857 -83.7195 96.7678 -17.0142 163.4731 130.0016 -49.511 -163.8823 74.9065 -47.0209 73.1346 -48.0767 -170.0041 -47.1139 -168.3252 69.7474 1.5255 -176.6155 -178.9552 2.9038 178.5339 -1.1618 -0.9914 179.3129 -91.0196 87.1009 31.3784 -150.5011 151.8023 -30.0773 -2.9404 176.698 178.9925 -1.369 1.0599 -179.2627 -178.6053 1.0721 179.4301 -1.1597 -0.9258 178.4844 -0.879 179.9931 178.8193 -0.3086 0.8307 179.9387 -178.8496 0.2584 -0.5642 179.7112 179.1143 -0.6103 0.2366 -179.8023 -179.1878 0.7733 -0.1592 -179.9258 179.5662 -0.2003 0.3209 -179.9073 -179.6412 0.1306 179.9195 -0.0104 -0.1194 179.9506 179.7222 -0.215 -0.0433 -179.9805 0.0183 -179.9557 179.9494 -0.0245 -0.0586 -179.9853 179.8797 -0.047 0.0711 179.9978 -179.9549 -0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10549 LenP2D= 34645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.23D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00554 0.00966 0.01199 0.01325 0.01524 0.01823 0.01901 0.01908 0.01927 0.01966 0.02003 0.02005 0.02026 0.02029 0.02042 0.02085 0.02087 0.02090 0.02124 0.02164 0.02168 0.02171 0.02177 0.02188 0.02417 0.02677 0.04261 0.04626 0.05280 0.06357 0.06906 0.08052 0.11084 0.12960 0.14171 0.14899 0.15848 0.15971 0.15999 0.16000 0.16000 0.16000 0.16003 0.16035 0.16078 0.16212 0.16786 0.17384 0.19323 0.22000 0.22365 0.22553 0.22948 0.23624 0.23915 0.24228 0.24580 0.24777 0.25043 0.25356 0.26747 0.28399 0.29058 0.30272 0.31425 0.33050 0.34134 0.34502 0.34757 0.35008 0.35025 0.35048 0.35076 0.35129 0.35281 0.35289 0.35435 0.36060 0.37700 0.39367 0.40412 0.41309 0.41346 0.41570 0.41698 0.42850 0.43592 0.44381 0.44724 0.44888 0.45178 0.45388 0.45771 0.46595 0.47253 0.50906 0.52913 0.54945 RFO step: Lambda=-6.08937033D-08. 1 2 3 0.00114037 0.00000128 0.00000000 0.00000117 0.00000026 0.00000026 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 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 2.84087 2.89713 2.77042 1.87535 2.80899 1.87787 2.82343 2.89343 2.07152 2.81434 2.07393 2.94192 2.10770 2.64517 2.71743 2.86948 2.10229 2.74149 2.76444 2.68050 2.61867 2.07095 2.72044 2.67553 2.07149 2.67764 2.06944 2.67383 2.07379 2.75670 2.72418 2.72333 2.62921 2.07251 2.62899 2.07229 2.72039 2.07022 2.07020 1.89615 1.90177 2.04676 1.97150 2.06986 2.07783 2.02344 2.01142 1.96464 2.08788 2.07934 2.04054 1.88596 1.95856 1.91924 1.96154 1.88084 1.85616 2.10559 2.06992 2.10765 1.91623 1.84774 1.90956 2.00971 1.85994 1.91990 2.08452 2.09267 2.10515 2.07372 2.14994 2.05938 2.10725 2.07233 2.10349 2.07843 2.09192 2.11273 2.10589 2.10481 2.07246 2.13284 2.09391 2.05617 2.12614 2.07497 2.08206 2.08479 2.12832 2.07008 2.07084 2.13643 2.07587 2.11032 2.07217 2.10070 2.10841 2.07203 2.10274 2.10155 2.09864 2.08299 2.10013 2.09952 2.08353 -3.12494 0.98593 -1.07631 1.08101 -3.02266 -0.95442 0.06567 -2.65619 2.69686 -0.02499 -0.49281 1.67773 -2.56603 -1.72734 0.44320 2.48262 1.90909 -2.20356 -0.16414 -1.48477 1.65024 -0.30020 2.83481 2.43075 -0.71741 -2.81920 1.38117 -0.75283 1.33415 -0.74867 -2.88267 -0.71996 -2.80279 1.34640 -0.02687 -3.12462 3.12144 0.02369 -3.12695 -0.00134 0.00806 3.13367 -1.55808 1.53935 0.56228 -2.62347 2.66374 -0.52202 -0.04133 3.08161 -3.13856 -0.01561 0.02834 -3.12787 -3.09557 0.03140 3.13381 -0.03287 -0.02629 3.09022 -0.02119 3.12851 3.13667 0.00319 0.00261 3.13624 -3.12419 0.00944 -0.01366 3.13514 3.11302 -0.02137 0.00318 -3.13920 -3.11385 0.02696 -0.00989 3.14146 3.12447 -0.00737 0.01537 -3.13563 -3.12547 0.00671 3.13635 -0.00419 -0.00601 3.13663 3.12878 -0.01118 -0.00303 3.14019 0.00150 -3.14028 -3.14116 0.00025 -0.00154 -3.14148 3.13839 -0.00155 0.00238 -3.14085 -3.13902 0.00093 0.00010 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00018 0.00005 0.00000 0.00012 -0.00001 -0.00005 -0.00016 -0.00006 0.00006 0.00002 0.00008 -0.00004 -0.00009 0.00009 -0.00002 -0.00003 0.00010 -0.00009 -0.00003 -0.00010 -0.00001 0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00002 -0.00008 0.00000 -0.00008 0.00000 0.00008 -0.00001 -0.00001 -0.00005 0.00003 -0.00026 -0.00020 0.00013 0.00014 0.00011 0.00004 0.00022 0.00008 0.00002 -0.00027 -0.00013 0.00011 0.00002 0.00019 -0.00016 -0.00004 0.00003 -0.00007 0.00005 -0.00002 -0.00002 -0.00002 0.00025 -0.00003 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-0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00180 0.00166 0.00193 0.00046 0.00040 0.00043 0.00000 -0.00001 0.00006 0.00005 -0.00025 -0.00023 -0.00030 -0.00017 -0.00015 -0.00022 -0.00016 -0.00015 -0.00022 0.00008 0.00018 0.00014 0.00024 0.00014 0.00024 0.00029 0.00038 0.00036 0.00013 0.00022 0.00020 0.00008 0.00017 0.00015 -0.00008 0.00003 -0.00018 -0.00007 -0.00002 0.00000 0.00008 0.00010 0.00001 -0.00010 -0.00011 -0.00022 -0.00008 -0.00019 0.00008 -0.00006 0.00019 0.00005 -0.00009 -0.00006 0.00004 0.00006 0.00007 0.00009 -0.00006 -0.00004 -0.00009 0.00000 -0.00011 -0.00002 0.00009 0.00001 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00004 0.00003 -0.00002 0.00006 -0.00003 -0.00007 0.00004 0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00068 -0.00029 0.00006 -0.00001 0.00013 -0.00003 -0.00002 -0.00016 -0.00007 0.00006 0.00003 0.00002 -0.00005 -0.00005 0.00006 -0.00005 -0.00004 0.00008 -0.00014 -0.00002 -0.00006 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00006 -0.00003 -0.00023 -0.00026 0.00015 0.00002 0.00022 0.00000 0.00018 0.00005 0.00000 -0.00022 0.00000 0.00001 -0.00003 0.00028 -0.00009 -0.00018 0.00005 -0.00008 0.00003 -0.00010 -0.00005 0.00007 0.00025 -0.00002 -0.00016 0.00024 -0.00003 -0.00021 -0.00001 -0.00003 0.00004 -0.00003 -0.00009 0.00012 0.00005 0.00000 -0.00005 -0.00001 0.00010 -0.00009 -0.00004 -0.00004 0.00008 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 0.00000 0.00010 -0.00010 -0.00001 0.00010 -0.00010 0.00402 0.00366 0.00389 0.00127 0.00148 0.00131 -0.00057 -0.00007 0.00031 0.00082 -0.00104 -0.00084 -0.00096 -0.00069 -0.00050 -0.00061 -0.00150 -0.00130 -0.00142 0.00045 0.00040 0.00086 0.00081 0.00041 0.00037 0.00162 0.00159 0.00164 0.00141 0.00138 0.00143 0.00148 0.00144 0.00150 0.00005 0.00015 0.00010 0.00020 0.00004 0.00001 -0.00001 -0.00004 -0.00118 -0.00128 -0.00118 -0.00128 -0.00115 -0.00125 -0.00023 -0.00027 -0.00014 -0.00018 0.00008 0.00008 0.00012 0.00012 -0.00010 -0.00017 -0.00014 -0.00021 -0.00015 -0.00009 -0.00012 -0.00006 0.00011 0.00005 0.00011 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00006 0.00012 0.00013 -0.00009 -0.00007 -0.00010 -0.00009 0.00006 0.00005 0.00005 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00003 2.84154 2.89684 2.77048 1.87534 2.80912 1.87785 2.82341 2.89327 2.07146 2.81440 2.07396 2.94194 2.10764 2.64512 2.71749 2.86943 2.10225 2.74157 2.76430 2.68047 2.61861 2.07094 2.72048 2.67552 2.07149 2.67765 2.06943 2.67383 2.07378 2.75660 2.72419 2.72335 2.62917 2.07251 2.62895 2.07229 2.72043 2.07021 2.07019 1.89610 1.90173 2.04653 1.97124 2.07000 2.07785 2.02366 2.01142 1.96481 2.08793 2.07934 2.04031 1.88596 1.95856 1.91921 1.96182 1.88075 1.85598 2.10564 2.06984 2.10769 1.91613 1.84769 1.90963 2.00996 1.85992 1.91974 2.08475 2.09264 2.10495 2.07371 2.14991 2.05942 2.10722 2.07225 2.10360 2.07848 2.09193 2.11268 2.10588 2.10491 2.07236 2.13280 2.09387 2.05625 2.12610 2.07502 2.08204 2.08479 2.12831 2.07009 2.07087 2.13639 2.07589 2.11031 2.07211 2.10077 2.10840 2.07197 2.10281 2.10155 2.09875 2.08289 2.10012 2.09962 2.08344 -3.12092 0.98959 -1.07241 1.08228 -3.02118 -0.95311 0.06509 -2.65625 2.69718 -0.02417 -0.49385 1.67689 -2.56699 -1.72803 0.44270 2.48201 1.90759 -2.20486 -0.16555 -1.48433 1.65064 -0.29934 2.83563 2.43117 -0.71705 -2.81758 1.38275 -0.75119 1.33556 -0.74729 -2.88124 -0.71849 -2.80134 1.34790 -0.02682 -3.12447 3.12154 0.02389 -3.12691 -0.00133 0.00805 3.13364 -1.55926 1.53807 0.56110 -2.62476 2.66258 -0.52327 -0.04156 3.08134 -3.13870 -0.01579 0.02842 -3.12779 -3.09545 0.03152 3.13370 -0.03304 -0.02644 3.09001 -0.02134 3.12842 3.13655 0.00313 0.00271 3.13629 -3.12408 0.00950 -0.01366 3.13515 3.11302 -0.02136 0.00323 -3.13913 -3.11373 0.02709 -0.00998 3.14139 3.12437 -0.00745 0.01543 -3.13559 -3.12542 0.00675 3.13633 -0.00424 -0.00603 3.13659 3.12873 -0.01121 -0.00306 3.14019 0.00149 -3.14031 -3.14115 0.00024 -0.00154 -3.14147 3.13837 -0.00156 0.00240 -3.14084 -3.13899 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000012 0.009102 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.703797e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 4 5 6 27 8 29 5 6 22 7 23 8 24 9 11 9 25 10 12 14 13 26 13 15 28 16 30 17 31 17 18 19 20 32 21 33 21 34 35 1.5033 1.5331 1.466 0.9924 1.4865 0.9937 1.4941 1.5311 1.0962 1.4893 1.0975 1.5568 1.1153 1.3998 1.438 1.5185 1.1125 1.4507 1.4629 1.4185 1.3857 1.0959 1.4396 1.4158 1.0962 1.4169 1.0951 1.4149 1.0974 1.4588 1.4416 1.4411 1.3913 1.0967 1.3912 1.0966 1.4396 1.0955 1.0955 -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 = -0.0001|-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 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 6 8 1 1 5 5 6 1 1 4 4 7 2 2 2 4 4 8 5 5 9 3 3 3 6 6 9 7 7 8 9 9 12 7 7 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 27 29 6 22 6 22 22 7 23 7 23 23 4 8 24 8 24 24 9 11 11 6 9 25 9 25 25 8 10 10 12 14 14 13 26 26 13 15 15 12 28 28 16 30 30 17 31 31 17 18 18 16 19 19 20 32 32 21 33 33 21 34 34 20 35 35 108.6416 108.9631 117.2705 112.9585 118.594 119.0506 115.9345 115.2458 112.5654 119.6267 119.1374 116.9141 108.0577 112.2171 109.9643 112.3878 107.7642 106.35 120.6415 118.5977 120.7597 109.7916 105.8676 109.4096 115.148 106.567 110.0023 119.434 119.9013 120.6164 118.8156 123.1824 117.9937 120.7368 118.736 120.5208 119.0855 119.8584 121.0506 120.6587 120.5967 118.7429 122.2028 119.9723 117.81 121.8186 118.8872 119.293 119.4497 121.9436 118.6067 118.6506 122.4087 118.9384 120.9122 118.7267 120.3611 120.8031 118.7186 120.4782 120.4099 120.2434 119.3467 120.3286 120.2937 119.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 29 29 29 6 6 22 22 1 1 1 5 5 5 22 22 22 1 1 4 4 23 23 2 2 2 4 4 4 24 24 24 5 5 11 11 5 5 9 9 3 3 6 6 25 25 7 7 8 8 9 9 14 14 9 9 12 12 7 7 26 26 10 10 15 15 10 10 13 13 10 10 30 30 12 12 31 31 14 14 18 18 14 14 17 17 15 15 16 16 16 16 32 32 17 17 33 33 18 18 34 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 24 6 9 25 7 23 7 23 2 8 24 2 8 24 2 8 24 9 11 9 11 9 11 3 9 25 3 9 25 3 9 25 8 10 8 10 13 26 13 26 7 10 7 10 7 10 12 14 12 14 13 15 13 15 16 30 16 30 12 28 12 28 11 28 11 28 17 31 17 31 17 18 17 18 16 19 16 19 15 19 15 19 20 32 20 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 -179.0458 56.4895 -61.6678 61.9372 -173.1859 -54.684 3.7623 -152.1882 154.5188 -1.4317 -28.2357 96.1268 -147.0228 -98.9691 25.3934 142.2438 109.3828 -126.2548 -9.4043 -85.0712 94.5521 -17.2004 162.4229 139.2719 -41.1048 -161.528 79.135 -43.1342 76.4413 -42.8957 -165.1649 -41.2509 -160.5879 77.143 -1.5394 -179.0276 178.8455 1.3574 -179.1609 -0.0766 0.4619 179.5463 -89.2714 88.1984 32.2163 -150.3139 152.6209 -29.9094 -2.3681 176.5634 -179.8261 -0.8946 1.6239 -179.2137 -177.3633 1.7991 179.5538 -1.8832 -1.5065 177.0565 -1.2141 179.2507 179.7179 0.1827 0.1494 179.6931 -179.0027 0.541 -0.7824 179.6302 178.3631 -1.2242 0.182 -179.8628 -178.4106 1.5446 -0.5667 179.9922 179.019 -0.4221 0.8805 -179.6586 -179.0762 0.3846 179.6998 -0.24 -0.3446 179.7156 179.2658 -0.6406 -0.1738 179.9199 0.0861 -179.9247 -179.975 0.0142 -0.0884 -179.9934 179.8162 -0.0887 0.1364 -179.9577 -179.8529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678307 0.000000 4.235062 3.643168 0.000000 1.432720 2.406707 3.058492 0.000000 1.435370 3.294805 3.427552 1.505620 0.000000 2.484172 1.427928 2.426693 1.496579 2.579965 0.000000 2.510271 3.460053 3.213999 2.580381 1.503091 2.927864 0.000000 3.414081 2.414530 1.425841 2.524056 2.910777 1.541074 2.521920 0.000000 3.341186 3.123312 2.381775 2.975222 2.547185 2.585518 1.419102 1.526542 0.000000 4.653235 4.180840 3.239071 4.403618 3.860498 3.868698 2.476190 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1.25964 1.01979 1.07969 0.39156 0.25105 0.30279 1.13231 0.85944 0.94666 0.91022 1.26554 1.17977 1.01275 0.43406 0.36770 0.27174 1.13232 0.85944 0.94608 0.90504 1.32148 1.07989 1.05836 0.49727 0.28397 0.31453 1.17425 0.81403 0.75986 0.50162 0.93938 0.82765 0.85438 0.16550 -0.01666 0.07026 1.17427 0.81399 0.75481 0.58762 0.88392 0.91427 0.82055 0.11026 0.12471 0.09566 1.17435 0.81397 0.74123 0.59574 0.91184 0.94113 0.73548 0.05629 0.22339 0.05497 1.17433 0.81380 0.75743 0.40603 0.90146 0.93356 0.77705 -0.14527 -0.19579 0.20616 1.17436 0.81386 0.73476 0.67352 0.91746 0.91993 0.74597 0.10706 0.22186 0.06387 1.17432 0.81369 0.74863 0.45738 0.91582 0.89370 0.78435 -0.16027 -0.09764 0.19808 1.17427 0.81366 0.75108 0.46832 0.92925 0.93022 0.78402 -0.06365 -0.18151 0.21317 1.17432 0.81396 0.74991 0.55943 0.93985 0.93847 0.76299 0.15936 0.10650 0.24620 1.17425 0.81370 0.75742 0.38716 0.94381 0.93437 0.78034 -0.13972 -0.34587 0.19404 1.17433 0.81392 0.75155 0.56662 0.93517 0.94299 0.75841 0.16098 0.16747 0.23827 1.17430 0.81383 0.74548 0.60710 0.92403 0.93984 0.76835 0.16016 0.24588 0.24751 1.17431 0.81381 0.74665 0.61256 0.92922 0.94070 0.76384 0.23979 0.23018 0.25258 1.17426 0.81370 0.75766 0.38602 0.94134 0.93275 0.78041 -0.13162 -0.28412 0.19709 1.17426 0.81370 0.75778 0.39502 0.94266 0.93460 0.78065 -0.09999 -0.30252 0.19500 1.17434 0.81397 0.75249 0.54204 0.93026 0.93974 0.76268 0.09246 0.19811 0.24705 1.17434 0.81396 0.75299 0.54102 0.92473 0.94625 0.76053 0.06999 0.20321 0.24516 1.17437 0.81409 0.75457 0.51736 0.93507 0.93605 0.75823 0.06003 0.06088 0.24206 1.17437 0.81410 0.75451 0.52042 0.94799 0.92306 0.75858 0.15344 -0.03796 0.24306 0.52470 0.24451 0.52059 0.24074 0.52520 0.26244 0.52788 0.26706 0.51980 0.23222 0.50096 0.16183 0.52008 0.23320 0.50095 0.16363 0.52167 0.24144 0.51901 0.23263 0.52072 0.23325 0.52025 0.23325 0.52048 0.24363 0.52043 0.24335 1.5947 -2.6498 1.4367 3.4101 -116.0212 -94.8040 -132.1093 9.0640 -13.4941 2.0442 -1.7097 19.5075 -17.7978 9.0640 -13.4941 2.0442 97.0718 -14.2287 -4.1517 -18.3762 -23.5268 58.0464 2.4154 -2.3038 0.0966 -5.4028 -6426.8081 -1339.9719 -410.0202 57.9207 -307.2574 53.5514 -13.9157 9.1872 12.9028 -1204.4224 -1330.7553 -319.9055 -7.4597 -15.0447 9.2602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756605 0.000000 4.386731 3.772854 0.000000 1.503323 2.425956 3.165279 0.000000 1.533093 3.395199 3.442164 1.494094 0.000000 2.591077 1.466043 2.490034 1.531137 2.601238 0.000000 2.552632 3.627132 3.211337 2.578809 1.489284 2.964802 0.000000 3.490054 2.509756 1.486453 2.565881 2.905503 1.556796 2.520730 0.000000 3.353534 3.259736 2.397820 2.966486 2.510426 2.595861 1.399762 1.518463 0.000000 4.653594 4.323296 3.253657 4.410765 3.840802 3.888639 2.467503 2.579565 1.450732 0.000000 3.436857 4.858458 4.461021 3.861542 2.517142 4.375132 1.438004 3.853068 2.467003 2.858650 0.000000 5.185677 5.401820 4.515979 5.269143 4.343527 5.057204 2.854903 3.909020 2.508078 1.462879 2.455038 0.000000 4.654832 5.597665 4.983819 5.015278 3.797042 5.222789 2.454600 4.380181 2.862184 2.501982 1.385743 1.439593 0.000000 5.760952 4.804815 3.503261 5.323528 5.032915 4.449485 3.783175 3.002845 2.523716 1.418459 4.275154 2.469813 3.781508 0.000000 6.562353 6.570021 5.600763 6.653430 5.759321 6.317951 4.270700 5.070626 3.803202 2.491366 3.749374 1.415829 2.485882 2.833925 0.000000 7.034055 6.098280 4.828036 6.703942 6.303102 5.851176 4.949015 4.419459 3.824870 2.482332 5.138282 2.861904 4.301008 1.416949 2.471717 0.000000 7.389633 6.894735 5.763116 7.293952 6.620589 6.680923 5.154691 5.307662 4.340838 2.890944 4.928263 2.473663 3.790293 2.483611 1.414931 1.458781 0.000000 8.211981 6.919549 5.592675 7.759317 7.532177 6.724624 6.254632 5.308817 5.023153 3.806721 6.554267 4.303061 5.742087 2.499465 3.778930 1.441572 2.493978 0.000000 8.796016 8.246173 7.113397 8.733148 8.043271 8.090808 6.568202 6.709358 5.781724 4.331520 6.229011 3.802911 4.988598 3.789909 2.502917 2.497868 1.441125 2.846330 0.000000 9.447557 8.225971 6.936973 9.077710 8.758617 8.084085 7.413543 6.669076 6.264807 4.946993 7.531225 5.139354 6.548059 3.766429 4.270567 2.464675 2.856116 1.391316 2.455688 0.000000 9.710110 8.822917 7.609547 9.515046 8.986045 8.694563 7.550000 7.279872 6.587881 5.161271 7.390865 4.936444 6.228566 4.277333 3.766770 2.860574 2.462857 2.456783 1.391204 1.439570 0.000000 2.178819 3.146871 3.654484 1.096204 2.241558 2.239230 3.530740 3.391226 3.961058 5.411006 4.745902 6.277927 5.967076 6.272802 7.668170 7.670168 8.301730 8.676917 9.742506 10.016325 10.500656 0.000000 2.201395 4.422632 4.079197 2.243561 1.097479 3.553953 2.214072 3.843847 3.388428 4.617050 2.800360 4.923767 4.152753 5.859346 6.315427 7.075500 7.280659 8.339490 8.674867 9.529260 9.680132 2.560871 0.000000 3.442353 2.123643 2.546977 2.151845 3.426733 1.115344 3.933009 2.155271 3.484277 4.711310 5.367244 5.975351 6.215305 5.067119 7.192822 6.465104 7.433897 7.180162 8.819550 8.566654 9.309176 2.358061 4.220438 0.000000 4.291842 2.600703 2.132193 3.478154 3.926796 2.156130 3.396199 1.112485 2.167718 2.710552 4.605009 4.144095 4.892848 2.635599 5.095944 3.978478 5.064476 4.655034 6.387836 6.032616 6.787851 4.285114 4.914913 2.561599 0.000000 3.491766 5.441713 5.254941 4.156401 2.700086 4.979178 2.187272 4.707549 3.445056 3.954238 1.095898 3.453396 2.159573 5.370867 4.642258 6.210439 5.905939 7.634286 7.144455 8.577062 8.361468 4.896859 2.617226 5.948973 5.541027 0.000000 3.730287 0.992392 3.907487 3.292210 4.236095 2.015992 4.250113 2.662870 3.579839 4.410160 5.468277 5.600305 6.025438 4.596319 6.632314 5.819517 6.755442 6.464748 8.042857 7.764056 8.477030 3.973043 5.288722 2.393899 2.328337 6.167200 0.000000 5.475788 6.600760 6.042638 5.979715 4.676892 6.282895 3.453329 5.476338 3.958346 3.490896 2.160617 2.189013 1.096188 4.654985 2.708759 4.930337 4.120548 6.345083 5.092879 6.970470 6.430469 6.898112 4.880010 7.287896 5.969651 2.500250 7.042813 0.000000 4.911409 3.916835 0.993727 3.554666 4.152383 2.681970 4.108617 2.038884 3.269729 4.086815 5.413646 5.422443 5.952628 4.106570 6.447609 5.393725 6.471848 5.958198 7.775643 7.318380 8.135961 3.850828 4.784315 2.320970 2.364833 6.183269 3.911795 7.019613 0.000000 5.837883 4.471350 3.041116 5.177247 5.184826 4.073873 4.159604 2.649377 2.772513 2.182505 4.940404 3.471331 4.676655 1.095102 3.928379 2.157512 3.465287 2.702755 4.653097 4.088250 4.896376 6.039080 6.063305 4.489954 2.008886 6.017926 4.114492 5.624601 3.415504 0.000000 7.150117 7.431448 6.557770 7.393421 6.358149 7.208604 4.899432 6.036782 4.676219 3.481752 4.082768 2.170263 2.702375 3.931273 1.097403 3.469050 2.173884 4.663743 2.736593 4.918183 4.120738 8.398697 6.799191 8.128755 6.134129 4.790857 7.559494 2.460780 7.441848 5.025656 0.000000 8.243010 6.668319 5.306517 7.638925 7.615745 6.461876 6.473235 5.101823 5.138520 4.144197 6.992276 4.940369 6.357442 2.729013 4.657918 2.191052 3.484571 1.096727 3.943056 2.163583 3.455248 8.488851 8.466428 6.766190 4.315961 8.087277 6.108166 7.078754 5.496238 2.470697 5.618980 0.000000 9.245822 8.947179 7.895437 9.313577 8.488048 8.806491 6.998775 7.469863 6.394123 4.971177 6.441355 4.147910 5.105831 4.669219 2.736344 3.487125 2.190464 3.942936 1.096609 3.455117 2.164627 10.332464 9.040525 9.601206 7.244425 7.248561 8.821258 4.971698 8.623838 5.611589 2.511068 5.039661 0.000000 10.349290 8.942956 7.641219 9.909223 9.688030 8.825336 8.386338 7.434303 7.180327 5.923324 8.578330 6.210981 7.628391 4.657419 5.366034 3.459550 3.951489 2.161323 3.438617 1.095514 2.195070 10.816573 10.480309 9.217664 6.711881 9.635009 8.395711 8.065447 7.913185 4.794510 5.995321 2.497437 4.349082 0.000000 10.764951 9.886411 8.687490 10.601269 10.044940 9.786138 8.596086 8.375195 7.668457 6.234251 8.362218 5.916404 7.145704 5.372757 4.660668 3.955923 3.458432 3.439634 2.161747 2.195399 1.095502 11.590769 10.718870 10.399011 7.871089 9.297969 9.523723 7.239588 9.202308 5.972025 4.832720 4.348684 2.500023 2.513889 0.000000 0.7119890 0.1852977 0.1590155 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= 231 231 231 231 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10515 LenP2D= 34458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.40D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.443688362017 -918.543936293247 -0.100247931230 -918.697883503602 -0.153947210355 -918.709921949781 -0.012038446180 -918.718623498402 -0.008701548621 -918.724424178745 -0.005800680343 -918.724748542059 -0.000324363314 -918.724761269395 -0.000012727336 -918.724736386748 0.000024882646 -918.724743561600 -0.000007174851 -918.724739835778 0.000003725822 -918.724744668094 -0.000004832316 -918.724744772301 -0.000000104207 -918.724744774288 -0.000000001987 -918.724744774390 -0.000000000102 -918.724744774417 -0.000000000026 -918.724744774428 -0.000000000011 -918.724744774 17 9.157071496404e+02 -5.311619960426e+03 1.892932648530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. 6.27414915e-01 -1.04251505e+00 5.65248966e-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 8 8 8 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 -0.034242708 0.023312364 -0.048684995 -0.011851032 0.015330892 -0.023487115 0.005041419 0.007005803 0.031917231 0.011243162 -0.008332683 0.017304433 0.030112129 -0.010806583 0.025739568 0.011830662 -0.006393290 0.001940291 0.000595130 -0.029607735 0.001492344 0.004834120 0.012042267 -0.010719066 -0.027991630 -0.001275534 0.001430765 -0.001303277 -0.027596911 -0.000176434 0.011469038 0.024206273 -0.000331559 0.022780009 0.016081360 -0.002723951 -0.026556301 0.020682492 0.001492135 -0.010731034 -0.006448107 0.000149648 0.002453396 0.005549716 -0.000288938 -0.024567683 -0.017916663 0.003017701 -0.002210090 0.028790903 -0.001719949 0.021027813 -0.019055002 -0.000248784 0.028936750 0.000483514 -0.002034026 -0.015104414 -0.029409901 0.002742617 0.006969489 0.032639454 -0.002408955 -0.012787252 0.000977659 0.002929591 -0.003511241 0.009513422 0.003448365 -0.001197134 -0.010359954 0.011962135 0.007520538 -0.006140881 -0.010989126 -0.004419146 0.003963720 0.000027255 0.009521187 -0.011684542 -0.008129599 0.004319318 0.003725463 -0.000770256 -0.005749175 -0.017239934 0.006531237 -0.002378179 -0.004366965 0.000962782 0.000442981 0.004189860 -0.000220072 -0.004026233 -0.004404800 0.000645036 -0.000418918 0.006098260 -0.000355562 0.003717225 -0.005273558 0.000082400 0.006231080 0.001719623 -0.000527146 0.048684995 0.014257718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.750665515522 -918.750674200175 -0.000008684653 -918.750673901732 0.000000298443 -918.750674285340 -0.000000383608 -918.750674299540 -0.000000014201 -918.750674303166 -0.000000003625 -918.750674303600 -0.000000000435 -918.750674303624 -0.000000000024 -918.750674303623 0.000000000001 -918.750674304 9 9.143113294762e+02 -5.267283224228e+03 1.871673220017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774907 -18.770181 -18.768358 -9.971081 -9.970770 -9.957255 -9.956003 -9.925376 -9.923943 -9.923029 -9.922783 -9.922758 -9.922120 -9.912686 -9.912634 -9.912345 -9.911640 -9.911395 -9.911251 -9.911191 -9.911113 -0.962226 -0.942507 -0.933031 -0.808721 -0.782766 -0.741703 -0.726977 -0.705658 -0.684870 -0.680996 -0.645988 -0.633498 -0.596624 -0.580253 -0.559649 -0.547578 -0.542956 -0.512463 -0.487143 -0.484189 -0.471094 -0.464750 -0.459527 -0.441218 -0.423740 -0.418853 -0.406765 -0.398859 -0.395629 -0.386742 -0.374849 -0.370026 -0.363149 -0.358776 -0.351168 -0.341345 -0.334128 -0.321969 -0.320144 -0.312128 -0.301151 -0.292620 -0.285162 -0.279597 -0.273148 -0.264249 -0.243493 -0.233848 -0.225651 -0.223577 -0.207740 -0.181379 -0.098460 -0.052873 -0.043901 -0.012572 0.004477 0.005827 0.030401 0.055963 0.059794 0.086188 0.094377 0.098184 0.100052 0.109314 0.110403 0.114250 0.120250 0.126747 0.132371 0.134972 0.135722 0.146905 0.152743 0.171879 0.178857 0.184077 0.196132 0.197641 0.206465 0.209775 0.223377 0.227692 0.230444 0.236881 0.240298 0.257905 0.259848 0.270892 0.276339 0.279238 0.289650 0.296609 0.303128 0.307473 0.314918 0.317172 0.326927 0.329227 0.331410 0.339391 0.344083 0.351187 0.355868 0.356967 0.359693 0.365133 0.367659 0.374678 0.378902 0.386564 0.389683 0.392314 0.397024 0.404188 0.409392 0.415683 0.420384 0.423846 0.435813 0.438593 0.450428 0.459716 0.466642 0.470753 0.489512 0.492933 0.501970 0.521584 0.528118 0.535299 0.544139 0.551315 0.553573 0.571674 0.577475 0.589419 0.607965 0.610122 0.617113 0.623541 0.644698 0.661321 0.680819 0.689535 0.694352 0.710195 0.728765 0.751228 0.767353 0.785820 0.799529 0.808333 0.820842 0.841297 0.846969 0.854285 0.874774 0.889932 0.918624 0.935177 0.942705 0.950554 0.959756 0.977485 0.986171 0.990486 0.994726 0.995139 1.014663 1.032584 1.048186 1.051917 1.084295 1.102680 1.137621 1.148274 1.167177 1.175495 1.191793 1.199203 1.209244 1.236922 1.257399 1.281455 1.302626 1.332617 1.393196 1.398693 1.416633 1.433978 1.460944 1.637206 1.722437 1.781597 22.260706 22.431402 22.488707 22.512908 22.562671 22.569982 22.580309 22.609663 22.630156 22.648107 22.666207 22.686031 22.714778 22.755416 22.756365 22.787802 22.792678 22.823567 41.481043 41.505246 41.535904 29.118232 29.117891 29.117919 15.958237 15.958758 15.956456 15.955530 15.952994 15.952320 15.952946 15.953202 15.953252 15.953085 15.955482 15.953625 15.955373 15.954594 15.954640 15.953930 15.952504 15.952772 2.252323 2.475108 2.597767 1.491743 1.524983 1.595031 1.603232 1.657331 1.668975 1.684363 1.656815 1.827027 1.510698 1.660257 1.626607 1.545581 1.341125 1.578445 1.433879 1.389277 1.343322 1.376375 1.421884 1.327379 1.421131 1.421114 1.458148 1.385920 1.381171 1.386620 1.366230 1.407874 1.003790 1.511013 1.377240 1.411929 1.700630 1.749826 1.318686 1.697389 1.606812 1.597472 1.878411 1.703852 1.142362 1.493052 2.158969 1.293679 1.928532 1.635735 2.268035 1.326775 1.425515 1.551750 1.533372 1.462112 1.684694 1.904331 1.385793 1.860823 2.002417 1.654333 1.320326 1.372024 1.259930 1.283075 1.271240 1.532289 1.629865 1.248777 1.358561 1.236747 1.928020 1.468309 1.719394 1.580347 1.775844 1.631305 1.331161 1.713765 1.509638 1.320511 1.333479 1.592981 1.314265 1.015548 1.433141 1.387624 1.540130 1.229878 1.798343 1.458529 1.755329 1.617356 1.710474 1.488861 1.735975 1.905797 1.575332 2.216981 1.750267 1.913167 1.650077 1.574491 1.767630 1.798643 1.621724 1.615799 1.605070 1.895691 1.881170 1.760453 1.854833 1.790626 1.768054 1.963871 2.043877 2.261409 2.227341 2.082143 2.029297 2.066645 1.901472 1.717897 1.969849 2.127737 2.127477 2.005880 1.961747 2.216185 1.787600 1.934247 2.039682 2.095456 2.297892 2.075803 2.269253 2.220629 2.220172 2.234981 1.732870 2.849290 2.608223 2.704529 3.001480 3.155973 2.547345 2.567164 2.387079 2.274457 2.313344 2.352655 2.474174 2.448653 2.566737 2.393625 2.516630 2.662251 2.780140 2.637589 2.889389 2.868399 2.715230 2.644950 2.814438 3.005853 2.858719 2.854891 2.793971 2.919680 2.932774 2.955599 3.024683 2.959885 2.939137 2.682515 2.848382 2.624865 2.912818 2.826241 2.945155 2.735852 2.889791 2.792670 3.012999 3.036571 2.969526 2.990087 2.910865 3.034856 3.005502 2.903527 2.905952 5.033909 4.908107 5.031179 57.413100 57.411176 57.416705 57.409429 57.396659 57.405414 57.405084 57.405314 57.408001 57.390558 57.390962 57.404022 57.402790 57.395811 57.397846 57.394817 57.392956 57.386274 105.850982 105.848262 105.844277 9.143113294762D+02 PT4546.700S 2017-07-30T23:43:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 -0.219913 -0.380188 -0.398380 -0.090272 -0.280059 -0.248404 0.371247 -0.372643 0.271932 0.181173 -0.451005 0.500498 -0.509708 -0.626477 -0.703649 0.432511 0.408841 -0.453132 -0.432177 -0.252723 -0.251564 0.230790 0.238672 0.212357 0.205058 0.247974 0.337207 0.246713 0.335427 0.236887 0.248362 0.246033 0.246501 0.235891 0.236222 0.00000 -9.95725 -9.95600 -9.92538 -9.92394 -9.92303 -9.92278 -9.92276 -9.92212 -9.91269 -9.91263 -9.91234 -9.91164 -9.91139 -9.91125 -9.91119 -9.91111 -0.96223 -0.94251 -0.93303 -0.80872 -0.78277 -0.74170 -0.72698 -0.70566 -0.68487 -0.68100 -0.64599 -0.63350 -0.59662 -0.58025 -0.55965 -0.54758 -0.54296 -0.51246 -0.48714 -0.48419 -0.47109 -0.46475 -0.45953 -0.44122 -0.42374 -0.41885 -0.40677 -0.39886 -0.39563 -0.38674 -0.37485 -0.37003 -0.36315 -0.35878 -0.35117 -0.34134 -0.33413 -0.32197 -0.32014 -0.31213 -0.30115 -0.29262 -0.28516 -0.27960 -0.27315 -0.26425 -0.24349 -0.23385 -0.22565 -0.22358 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13279 0.85885 0.98432 0.96679 1.26143 1.01303 1.01379 0.42443 0.28604 0.31603 1.13240 0.85937 0.95176 0.92084 1.24598 1.18362 0.99500 0.43673 0.37802 0.28699 1.13242 0.85936 0.95056 0.92307 1.32961 1.06374 1.02452 0.51848 0.29155 0.32862 1.17439 0.81402 0.75878 0.54057 0.93755 0.82673 0.80856 0.16392 -0.00332 0.07544 1.17437 0.81395 0.75350 0.62926 0.89203 0.91820 0.77505 0.09525 0.12267 0.10450 1.17445 0.81400 0.73774 0.61319 0.89590 0.92531 0.72374 0.05907 0.20322 0.04327 1.17434 0.81381 0.75689 0.42261 0.90353 0.92699 0.77701 -0.15896 -0.20848 0.20887 1.17444 0.81387 0.73169 0.69863 0.91174 0.91372 0.72364 0.11449 0.21513 0.06513 1.17432 0.81369 0.74902 0.45259 0.91442 0.89748 0.78601 -0.13461 -0.12796 0.19975 1.17433 0.81370 0.74831 0.51239 0.91994 0.91488 0.77434 -0.07188 -0.20313 0.21718 1.17436 0.81399 0.75019 0.56475 0.93755 0.92218 0.76076 0.14797 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0.51586 0.24163 0.51598 0.25526 0.51587 0.25471 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 O O O 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 -0.257500 -0.390702 -0.421940 -0.096635 -0.278774 -0.189891 0.383396 -0.362484 0.275280 0.199933 -0.421411 0.479379 -0.498389 -0.620705 -0.706894 0.417729 0.399627 -0.438019 -0.419977 -0.244093 -0.242497 0.226607 0.235939 0.190376 0.203155 0.244021 0.333085 0.244651 0.334861 0.232772 0.247620 0.240785 0.242508 0.228759 0.229426 0.00000 7.83298725e-01 -1.03233990e+00 6.64744840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9909 -2.6239 1.6896 3.7019 -117.2337 -94.1199 -133.3399 8.1953 -14.5440 1.8146 -2.3359 20.7779 -18.4420 8.1953 -14.5440 1.8146 104.7063 -14.0807 -2.6067 -14.9767 -17.8871 61.1150 4.1967 -4.1644 3.6108 -4.4465 -6467.6599 -1392.8301 -435.0217 29.3951 -337.2952 45.4460 -25.3143 3.2519 -3.9582 -1236.6953 -1368.9686 -331.9730 -11.4136 -25.6945 9.6222 0 -918.7506743 4.274E-9 2.847E-5 -1.7366512,15.4478564,-13.7112052,6.0929708,-10.8131431,1.3491473 C01 [X(C18H14O3)] 0.7832987 -1.0323399 0.6647448 @ -0.000013018 0.000091090 -0.000099798 0.000053753 0.000008447 0.000003047 -0.000019445 -0.000021471 0.000024941 0.000018101 -0.000152512 0.000103189 0.000004201 0.000023458 0.000025271 -0.000035320 0.000038448 0.000003886 -0.000001584 0.000020851 -0.000007733 0.000009521 0.000006434 -0.000053533 -0.000000448 -0.000015175 -0.000006842 0.000023974 0.000050602 -0.000005477 -0.000000528 -0.000004939 0.000002545 -0.000036174 -0.000055160 0.000010034 0.000017449 -0.000002476 -0.000002169 -0.000001647 -0.000015001 0.000004072 0.000004655 0.000021566 0.000001719 0.000033570 0.000044941 -0.000003499 -0.000010234 -0.000060224 0.000006047 -0.000018380 0.000000790 -0.000001412 -0.000014108 0.000008109 0.000001521 0.000004718 0.000006966 -0.000000879 -0.000000939 -0.000013369 0.000003084 0.000006741 0.000025324 -0.000010588 -0.000004917 -0.000008926 -0.000002955 0.000013986 0.000004460 -0.000014336 -0.000008929 0.000012373 0.000007414 0.000003131 -0.000004038 0.000003847 -0.000037261 -0.000006778 0.000003949 -0.000000227 -0.000004290 0.000002857 0.000008894 0.000013114 -0.000010248 -0.000002145 0.000004840 -0.000000031 0.000002909 -0.000007457 0.000005083 0.000001807 0.000002769 -0.000001290 0.000001717 -0.000007719 0.000004636 -0.000000402 0.000003618 0.000000532 -0.000003423 -0.000008664 0.000003114 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000149212 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15757.inp" -scrdir="/scratch/" chk=000149212-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 000149212 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 16 16 16 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 15.9949146 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 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 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 (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| 0.000158 0.000033 0.034610 0.007265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347966e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.5480013333 238 560 238 73 73 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 35 35 35 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756605 0.000000 4.386731 3.772855 0.000000 1.503322 2.425956 3.165280 0.000000 1.533093 3.395199 3.442164 1.494094 0.000000 2.591078 1.466042 2.490034 1.531137 2.601239 0.000000 2.552631 3.627131 3.211337 2.578809 1.489283 2.964802 0.000000 3.490054 2.509756 1.486453 2.565882 2.905504 1.556796 2.520730 0.000000 3.353534 3.259736 2.397820 2.966487 2.510426 2.595862 1.399762 1.518464 0.000000 4.653593 4.323296 3.253656 4.410765 3.840801 3.888639 2.467503 2.579565 1.450731 0.000000 3.436857 4.858457 4.461021 3.861543 2.517142 4.375133 1.438005 3.853068 2.467003 2.858649 0.000000 5.185678 5.401820 4.515979 5.269144 4.343527 5.057205 2.854904 3.909020 2.508078 1.462879 2.455038 0.000000 4.654832 5.597665 4.983819 5.015278 3.797041 5.222789 2.454601 4.380181 2.862183 2.501982 1.385742 1.439594 0.000000 5.760952 4.804815 3.503261 5.323529 5.032915 4.449485 3.783175 3.002845 2.523716 1.418459 4.275154 2.469813 3.781508 0.000000 6.562352 6.570021 5.600763 6.653430 5.759320 6.317951 4.270700 5.070626 3.803201 2.491366 3.749374 1.415828 2.485881 2.833924 0.000000 7.034055 6.098280 4.828036 6.703942 6.303101 5.851176 4.949015 4.419458 3.824869 2.482332 5.138282 2.861903 4.301007 1.416948 2.471717 0.000000 7.389633 6.894735 5.763116 7.293953 6.620589 6.680923 5.154692 5.307662 4.340838 2.890945 4.928263 2.473663 3.790293 2.483611 1.414932 1.458781 0.000000 8.211981 6.919549 5.592675 7.759318 7.532178 6.724624 6.254633 5.308818 5.023153 3.806722 6.554268 4.303061 5.742087 2.499465 3.778930 1.441573 2.493978 0.000000 8.796017 8.246173 7.113396 8.733148 8.043271 8.090808 6.568202 6.709358 5.781723 4.331521 6.229011 3.802910 4.988598 3.789908 2.502918 2.497868 1.441125 2.846330 0.000000 9.447557 8.225972 6.936973 9.077710 8.758617 8.084085 7.413543 6.669076 6.264807 4.946994 7.531225 5.139354 6.548060 3.766429 4.270568 2.464676 2.856116 1.391316 2.455688 0.000000 9.710110 8.822917 7.609547 9.515047 8.986045 8.694563 7.550000 7.279871 6.587881 5.161271 7.390865 4.936443 6.228565 4.277333 3.766770 2.860575 2.462857 2.456782 1.391203 1.439570 0.000000 2.178819 3.146871 3.654484 1.096204 2.241559 2.239230 3.530740 3.391227 3.961059 5.411006 4.745903 6.277928 5.967076 6.272803 7.668170 7.670168 8.301730 8.676918 9.742506 10.016326 10.500656 0.000000 2.201395 4.422631 4.079197 2.243561 1.097478 3.553953 2.214071 3.843846 3.388428 4.617050 2.800360 4.923767 4.152753 5.859346 6.315426 7.075499 7.280659 8.339490 8.674867 9.529259 9.680132 2.560871 0.000000 3.442354 2.123644 2.546977 2.151845 3.426733 1.115344 3.933009 2.155271 3.484277 4.711310 5.367245 5.975352 6.215306 5.067119 7.192822 6.465104 7.433897 7.180162 8.819550 8.566654 9.309176 2.358061 4.220438 0.000000 4.291843 2.600703 2.132194 3.478154 3.926796 2.156130 3.396199 1.112485 2.167719 2.710552 4.605009 4.144095 4.892848 2.635599 5.095943 3.978478 5.064476 4.655034 6.387836 6.032616 6.787851 4.285114 4.914912 2.561599 0.000000 3.491765 5.441712 5.254940 4.156401 2.700085 4.979178 2.187272 4.707549 3.445056 3.954237 1.095899 3.453396 2.159573 5.370867 4.642258 6.210438 5.905939 7.634287 7.144456 8.577062 8.361468 4.896858 2.617226 5.948973 5.541027 0.000000 3.730287 0.992392 3.907488 3.292210 4.236096 2.015992 4.250113 2.662870 3.579840 4.410161 5.468278 5.600306 6.025438 4.596319 6.632315 5.819518 6.755442 6.464749 8.042857 7.764056 8.477030 3.973043 5.288722 2.393899 2.328337 6.167200 0.000000 5.475788 6.600759 6.042638 5.979716 4.676892 6.282895 3.453330 5.476338 3.958346 3.490895 2.160617 2.189013 1.096188 4.654984 2.708758 4.930336 4.120547 6.345083 5.092879 6.970470 6.430468 6.898112 4.880010 7.287896 5.969651 2.500250 7.042813 0.000000 4.911408 3.916834 0.993727 3.554666 4.152383 2.681970 4.108617 2.038884 3.269729 4.086814 5.413646 5.422443 5.952628 4.106571 6.447609 5.393725 6.471848 5.958199 7.775643 7.318380 8.135961 3.850828 4.784314 2.320970 2.364834 6.183268 3.911795 7.019613 0.000000 5.837882 4.471350 3.041116 5.177247 5.184825 4.073872 4.159603 2.649376 2.772513 2.182505 4.940404 3.471331 4.676654 1.095102 3.928379 2.157512 3.465287 2.702756 4.653097 4.088250 4.896376 6.039080 6.063304 4.489954 2.008886 6.017926 4.114492 5.624600 3.415504 0.000000 7.150117 7.431448 6.557770 7.393421 6.358149 7.208604 4.899433 6.036782 4.676218 3.481752 4.082767 2.170263 2.702375 3.931273 1.097404 3.469050 2.173884 4.663744 2.736594 4.918184 4.120739 8.398697 6.799191 8.128755 6.134129 4.790857 7.559495 2.460779 7.441848 5.025656 0.000000 8.243011 6.668319 5.306517 7.638925 7.615745 6.461876 6.473235 5.101822 5.138519 4.144198 6.992276 4.940369 6.357442 2.729013 4.657918 2.191052 3.484571 1.096727 3.943056 2.163582 3.455248 8.488851 8.466428 6.766190 4.315961 8.087277 6.108167 7.078753 5.496238 2.470697 5.618980 0.000000 9.245822 8.947179 7.895437 9.313578 8.488048 8.806491 6.998776 7.469863 6.394123 4.971177 6.441355 4.147910 5.105832 4.669219 2.736344 3.487125 2.190464 3.942936 1.096609 3.455117 2.164626 10.332465 9.040525 9.601206 7.244425 7.248562 8.821258 4.971698 8.623838 5.611589 2.511068 5.039661 0.000000 10.349290 8.942957 7.641219 9.909224 9.688030 8.825336 8.386338 7.434303 7.180327 5.923324 8.578330 6.210981 7.628392 4.657419 5.366034 3.459551 3.951489 2.161323 3.438616 1.095513 2.195070 10.816573 10.480309 9.217664 6.711881 9.635009 8.395712 8.065446 7.913185 4.794511 5.995321 2.497437 4.349082 0.000000 10.764952 9.886411 8.687490 10.601269 10.044940 9.786138 8.596086 8.375195 7.668456 6.234251 8.362218 5.916403 7.145705 5.372757 4.660668 3.955923 3.458432 3.439634 2.161747 2.195399 1.095502 11.590769 10.718870 10.399011 7.871089 9.297969 9.523723 7.239588 9.202308 5.972025 4.832721 4.348684 2.500023 2.513888 0.000000 C18H14O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,11,15,14,17,16,12,7,10,9,8,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35OOOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s5;s3s6;s7s8;s9;s7;s10;s11s12;s10;s12;s14;s15s16;s16;s17;s18;s19s20;s4;s5;s6;s8;s11;s2;s13;s3;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7119890 0.1852977 0.1590155 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= 11935 NPrTT= 61908 LenC2= 10515 LenP2D= 34458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.40D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 232 232 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -918.489754479802 -918.581132221131 -0.091377741329 -918.711142217272 -0.130009996140 -918.734056077901 -0.022913860629 -918.747197778588 -0.013141700687 -918.750310013358 -0.003112234770 -918.750533310183 -0.000223296825 -918.750568343177 -0.000035032994 -918.750676545216 -0.000108202039 -918.750683420428 -0.000006875212 -918.750681403943 0.000002016485 -918.750683875367 -0.000002471424 -918.750683901813 -0.000000026446 -918.750683902840 -0.000000001027 -918.750683902958 -0.000000000118 -918.750683902972 -0.000000000014 -918.750683903003 -0.000000000030 -918.750683903 17 9.143112710411e+02 -5.267283194804e+03 1.871673238527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 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= 790000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.07D+03 2.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.12D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+00 9.83D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.39D-04 1.40D-03. 86 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.51D-07 3.78D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.88D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.65D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.928 -26.606 216.367 -12.340 -2.668 102.436 691.113 -80.654 500.651 -26.173 -14.912 179.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4291.400S 2017-07-31T00:01:57.000+02:00 -18.77491 -18.77019 -18.76836 -9.97108 -9.97077 -9.95726 -9.95600 -9.92538 -9.92394 -9.92303 -9.92278 -9.92276 -9.92212 -9.91269 -9.91263 -9.91235 -9.91164 -9.91140 -9.91125 -9.91119 -9.91111 -0.96223 -0.94251 -0.93303 -0.80872 -0.78277 -0.74170 -0.72698 -0.70566 -0.68487 -0.68100 -0.64599 -0.63350 -0.59663 -0.58025 -0.55965 -0.54758 -0.54296 -0.51246 -0.48714 -0.48419 -0.47109 -0.46475 -0.45953 -0.44122 -0.42374 -0.41885 -0.40676 -0.39886 -0.39563 -0.38674 -0.37485 -0.37002 -0.36315 -0.35878 -0.35117 -0.34134 -0.33413 -0.32197 -0.32014 -0.31213 -0.30115 -0.29262 -0.28516 -0.27960 -0.27315 -0.26425 -0.24349 -0.23385 -0.22565 -0.22358 -0.20774 -0.18138 -0.09846 -0.05287 -0.04390 -0.01257 0.00448 0.00583 0.03040 0.05596 0.05979 0.08619 0.09438 0.09818 0.10005 0.10931 0.11040 0.11425 0.12025 0.12675 0.13237 0.13497 0.13572 0.14691 0.15274 0.17188 0.17886 0.18408 0.19613 0.19764 0.20647 0.20978 0.22338 0.22770 0.23044 0.23688 0.24030 0.25791 0.25985 0.27090 0.27634 0.27923 0.28965 0.29661 0.30313 0.30747 0.31492 0.31717 0.32693 0.32923 0.33141 0.33939 0.34408 0.35119 0.35587 0.35697 0.35969 0.36513 0.36766 0.37468 0.37891 0.38657 0.38968 0.39231 0.39702 0.40418 0.40939 0.41569 0.42036 0.42385 0.43581 0.43859 0.45042 0.45972 0.46664 0.47075 0.48951 0.49293 0.50197 0.52158 0.52812 0.53529 0.54414 0.55131 0.55357 0.57167 0.57747 0.58942 0.60797 0.61013 0.61712 0.62354 0.64470 0.66132 0.68082 0.68954 0.69436 0.71019 0.72876 0.75123 0.76736 0.78582 0.79953 0.80834 0.82085 0.84129 0.84697 0.85428 0.87478 0.88994 0.91863 0.93518 0.94271 0.95055 0.95976 0.97748 0.98617 0.99049 0.99473 0.99514 1.01467 1.03258 1.04819 1.05192 1.08429 1.10268 1.13763 1.14827 1.16717 1.17550 1.19180 1.19920 1.20924 1.23692 1.25739 1.28146 1.30263 1.33262 1.39320 1.39869 1.41664 1.43398 1.46095 1.63720 1.72243 1.78160 22.26071 22.43140 22.48871 22.51291 22.56267 22.56998 22.58031 22.60966 22.63016 22.64811 22.66621 22.68603 22.71478 22.75542 22.75637 22.78780 22.79268 22.82357 41.48104 41.50525 41.53590 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 O O O 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 -0.257477 -0.390670 -0.421960 -0.096629 -0.278815 -0.189996 0.383463 -0.362446 0.275335 0.199907 -0.421408 0.479370 -0.498395 -0.620702 -0.706884 0.417722 0.399606 -0.438021 -0.419961 -0.244093 -0.242498 0.226616 0.235937 0.190375 0.203157 0.244016 0.333086 0.244650 0.334862 0.232758 0.247619 0.240781 0.242509 0.228760 0.229428 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 O O O C C C C C C C C C C C C C C C C C C -0.257477 -0.057585 -0.087098 0.129987 -0.042878 0.000380 0.383463 -0.159289 0.275335 0.199907 -0.177392 0.479370 -0.253745 -0.387945 -0.459265 0.417722 0.399606 -0.197240 -0.177452 -0.015333 -0.013069 0.00000 7.64182253e-01 -1.03814752e+00 6.77901581e-01 3.48927933e+02 -2.66059310e+01 2.16367159e+02 -1.23401079e+01 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