Gaussian 09 GINC-KIMIK2133 CBGUSER 000077505 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.0997609999999 0 1 AuxInfo=1/0/N:16,17,12,13,8,9,6,7,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:14.1,17.4/rA:44P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6;s7;s6;s7;s8;s9;s2s10;s3s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13428.inp" -scrdir="/scratch/" chk=000077505.chk nprocshared=8 mem=31GB #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 000077505 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 2 3 4 5 14 15 44 8 10 18 19 9 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 41 42 43 1.6171 1.6196 1.6187 1.5019 1.421 1.4173 0.9809 1.5313 1.528 1.0971 1.0971 1.5312 1.5278 1.0972 1.0972 1.5292 1.0972 1.0971 1.5291 1.0972 1.0973 1.5229 1.097 1.0969 1.523 1.097 1.0971 1.5212 1.0961 1.0959 1.5213 1.096 1.0961 1.0943 1.0947 1.0948 1.095 1.0947 1.0947 1.0946 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 1 8 8 8 10 10 18 9 9 9 11 11 20 6 6 6 12 12 22 7 7 7 13 13 24 6 6 6 14 14 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 17 17 32 2 2 2 10 10 34 3 3 3 11 11 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 14 15 44 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 104.9636 104.2656 114.5913 103.0637 114.5776 114.0844 119.9391 118.4358 118.8765 113.433 108.9277 109.0375 109.2788 109.1949 106.7525 113.4392 108.9309 109.0395 109.2742 109.1897 106.7504 113.4273 108.8281 109.1405 109.304 109.1853 106.7387 113.4312 109.1482 108.8274 109.1893 109.3029 106.7235 111.5136 110.1991 110.1867 109.342 109.5185 105.9229 111.5186 110.1805 110.2009 109.5259 109.3395 105.917 111.3567 109.7812 109.787 109.1294 109.434 107.2592 111.3616 109.7808 109.791 109.4274 109.1227 107.264 108.8588 109.4841 109.0883 110.3935 110.3155 108.6806 108.8611 109.4115 108.8998 110.5607 110.4936 108.5875 110.9862 111.0286 110.232 108.3257 108.0879 108.0747 110.9887 111.0298 110.2383 108.3206 108.085 108.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 10 10 10 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 15 15 15 44 44 44 10 34 35 11 36 37 12 22 23 12 22 23 12 22 23 14 26 27 14 26 27 14 26 27 13 24 25 13 24 25 13 24 25 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 53.4354 -54.5857 -179.9961 66.5871 175.4836 -59.9899 -170.3715 80.2082 -44.6405 179.9974 -59.242 59.5709 -179.9972 -59.0749 59.4713 -178.9818 59.1213 -57.0106 59.0776 -62.8193 -178.9512 -57.0692 -178.9661 64.902 -178.6563 -57.0309 59.5027 -56.9115 64.7139 -178.7525 59.5188 -178.8558 -62.3222 -178.9893 -57.0046 59.113 59.0694 -178.9459 -62.8283 -57.0777 64.907 -178.9754 -178.6623 59.4882 -57.0355 -56.9125 -178.762 64.7144 59.5097 -62.3398 -178.8634 -177.0354 -56.0672 61.6091 -55.4041 65.5641 -176.7596 61.0184 -178.0134 -60.3371 -177.0353 61.6185 -56.0657 61.0029 -60.3433 -178.0276 -55.403 -176.7492 65.5666 -179.3641 60.4358 -59.6973 58.515 -61.6851 178.1818 -57.1375 -177.3376 62.5293 -179.3617 60.4237 -59.8169 -57.1345 -177.3492 62.4103 58.5136 -61.7011 178.0583 -60.1363 60.4109 -179.8574 178.5146 -60.9381 58.7936 61.4247 -178.028 -58.2963 -60.1306 60.4128 -179.8536 61.4214 -178.0352 -58.3016 178.5095 -60.9471 58.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 62565 LenC2= 10333 LenP2D= 30755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.95D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00170 0.00274 0.00292 0.00350 0.00372 0.00375 0.00385 0.00404 0.00432 0.00469 0.00485 0.00591 0.01015 0.01607 0.03474 0.03478 0.03533 0.03542 0.03559 0.03560 0.03670 0.03695 0.04817 0.04819 0.04837 0.04840 0.04858 0.04870 0.04907 0.04911 0.05505 0.05538 0.05542 0.05552 0.05603 0.05609 0.05624 0.05633 0.08186 0.08247 0.08337 0.08353 0.08410 0.08422 0.08428 0.08464 0.11256 0.11280 0.11726 0.12091 0.12186 0.12206 0.12236 0.12243 0.12257 0.12273 0.12309 0.12435 0.13358 0.13527 0.13727 0.15239 0.15988 0.16000 0.16001 0.16001 0.16005 0.16060 0.18391 0.19974 0.21527 0.21742 0.21898 0.21900 0.21907 0.21911 0.21922 0.21924 0.21976 0.22398 0.22874 0.24608 0.29303 0.29391 0.29499 0.29585 0.29619 0.29900 0.30094 0.30105 0.30255 0.30714 0.33981 0.33991 0.33992 0.33997 0.33997 0.34002 0.34004 0.34012 0.34016 0.34022 0.34040 0.34084 0.34103 0.34118 0.34135 0.34140 0.34234 0.34247 0.34269 0.34273 0.34275 0.34283 0.34288 0.34296 0.34308 0.35179 0.36757 0.42541 0.43158 0.47237 0.48152 0.51223 0.69348 RFO step: Lambda=-1.70432928D-08. 1 2 0.00163849 0.00000099 0.00000064 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.22727 3.28302 3.25800 2.98929 2.83260 2.82742 1.87048 2.92074 2.92512 2.09783 2.09716 2.92063 2.92477 2.09740 2.09715 2.92110 2.09736 2.09705 2.92114 2.09730 2.09765 2.88702 2.09119 2.09061 2.88856 2.09146 2.09193 2.91797 2.09622 2.09603 2.91783 2.09611 2.09597 2.09283 2.08790 2.09271 2.09120 2.09067 2.09085 2.08907 2.09079 2.09081 2.08894 1.88217 1.74364 1.98806 1.71872 2.01197 2.08231 2.09636 2.06520 2.00525 1.96481 1.90570 1.90561 1.91303 1.91427 1.85730 1.96476 1.90557 1.90595 1.91365 1.91414 1.85661 1.97459 1.90819 1.90871 1.90662 1.90691 1.85500 1.97469 1.90899 1.90828 1.90614 1.90692 1.85499 1.94734 1.92044 1.92083 1.90425 1.90100 1.86813 1.95225 1.91889 1.91734 1.90283 1.90259 1.86790 1.96932 1.90542 1.90607 1.91222 1.91221 1.85508 1.97023 1.90534 1.90567 1.91180 1.91268 1.85451 1.85229 1.90197 1.89182 1.95137 1.95727 1.90690 1.85950 1.89858 1.90529 1.94237 1.95437 1.90240 1.93735 1.93654 1.94633 1.87794 1.88128 1.88164 1.93694 1.93762 1.94562 1.87827 1.88119 1.88145 0.94997 -0.83584 -3.07656 1.66873 -2.81095 -0.57437 2.97483 1.05664 -1.13133 -3.05009 -0.94607 1.12752 2.91318 -1.27440 0.79959 3.12739 0.99837 -1.02605 0.99857 -1.13044 3.12832 -1.02547 3.12870 1.10428 -3.14128 -1.02502 1.02950 -1.01662 1.09964 -3.12903 1.01648 3.13274 -1.09592 -3.13948 -1.01044 1.01417 1.01422 -3.13992 -1.11531 -1.00912 1.11992 -3.13865 -3.13610 1.03041 -1.02081 -1.01120 -3.12787 1.10410 1.02136 -1.09532 3.13665 3.13817 -1.01440 1.00710 -1.01513 1.11549 3.13699 1.00741 3.13803 -1.12366 -3.13972 1.01283 -1.00772 1.01283 -1.11780 -3.13835 -1.00943 -3.14007 1.12257 3.13309 1.06136 -1.08741 1.00745 -1.06428 3.07013 -1.02617 -3.09791 1.03651 3.12582 1.05873 -1.07544 -1.03143 -3.09853 1.05049 1.00202 -1.06508 3.08394 -1.05219 1.03508 3.13299 3.10421 -1.09171 1.00620 1.07543 -3.12049 -1.02258 -1.03919 1.04893 -3.13633 1.08780 -3.10726 -1.00933 3.11594 -1.07912 1.01880 0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00004 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 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00101 0.00096 -0.00097 -0.00110 -0.00107 0.00036 0.00035 0.00035 0.00035 0.00034 0.00034 0.00038 0.00037 0.00037 -0.00044 -0.00040 -0.00041 -0.00043 -0.00039 -0.00041 -0.00046 -0.00043 -0.00044 0.00026 0.00025 0.00028 0.00028 0.00028 0.00031 0.00026 0.00026 0.00029 0.00068 0.00059 0.00057 0.00063 0.00054 0.00052 0.00066 0.00056 0.00054 0.00021 0.00023 0.00020 0.00022 0.00024 0.00021 0.00022 0.00023 0.00021 0.00016 0.00020 0.00017 0.00013 0.00018 0.00014 0.00011 0.00015 0.00012 -0.00001 -0.00001 -0.00010 -0.00005 -0.00005 -0.00014 -0.00007 -0.00007 -0.00016 -0.00074 -0.00053 -0.00072 -0.00070 -0.00049 -0.00068 -0.00067 -0.00047 -0.00066 0.00005 0.00005 0.00005 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 -0.00054 -0.00056 -0.00058 -0.00061 -0.00062 -0.00064 -0.00056 -0.00058 -0.00060 3.22731 3.28295 3.25792 2.98926 2.83278 2.82757 1.87047 2.92073 2.92514 2.09782 2.09717 2.92064 2.92479 2.09740 2.09714 2.92109 2.09736 2.09705 2.92116 2.09729 2.09765 2.88698 2.09120 2.09061 2.88854 2.09144 2.09193 2.91797 2.09622 2.09603 2.91784 2.09610 2.09596 2.09282 2.08788 2.09270 2.09119 2.09067 2.09085 2.08907 2.09078 2.09082 2.08894 1.88205 1.74374 1.98813 1.71875 2.01205 2.08214 2.09615 2.06518 2.00531 1.96487 1.90568 1.90560 1.91301 1.91425 1.85728 1.96474 1.90554 1.90598 1.91365 1.91413 1.85663 1.97457 1.90820 1.90872 1.90663 1.90690 1.85499 1.97469 1.90902 1.90824 1.90613 1.90693 1.85501 1.94729 1.92047 1.92080 1.90429 1.90102 1.86811 1.95225 1.91887 1.91734 1.90292 1.90249 1.86792 1.96935 1.90543 1.90605 1.91221 1.91222 1.85506 1.97019 1.90530 1.90570 1.91181 1.91269 1.85454 1.85233 1.90193 1.89170 1.95142 1.95731 1.90693 1.85951 1.89842 1.90526 1.94232 1.95447 1.90251 1.93736 1.93654 1.94633 1.87793 1.88128 1.88163 1.93695 1.93758 1.94563 1.87827 1.88121 1.88144 0.95035 -0.83550 -3.07612 1.66777 -2.81182 -0.57539 2.97544 1.05734 -1.13065 -3.04913 -0.94505 1.12848 2.91221 -1.27550 0.79852 3.12775 0.99873 -1.02570 0.99892 -1.13010 3.12866 -1.02509 3.12907 1.10465 3.14147 -1.02542 1.02909 -1.01705 1.09924 -3.12943 1.01602 3.13231 -1.09636 -3.13923 -1.01019 1.01445 1.01450 -3.13964 -1.11500 -1.00886 1.12018 -3.13836 -3.13542 1.03100 -1.02024 -1.01057 -3.12734 1.10461 1.02202 -1.09476 3.13719 3.13838 -1.01418 1.00730 -1.01491 1.11572 3.13720 1.00762 3.13826 -1.12346 -3.13956 1.01303 -1.00755 1.01296 -1.11763 -3.13821 -1.00932 -3.13992 1.12269 3.13308 1.06135 -1.08751 1.00740 -1.06433 3.07000 -1.02624 -3.09797 1.03635 3.12509 1.05820 -1.07616 -1.03213 -3.09902 1.04981 1.00134 -1.06555 3.08328 -1.05214 1.03513 3.13303 3.10424 -1.09169 1.00622 1.07547 -3.12045 -1.02254 -1.03973 1.04837 -3.13691 1.08720 -3.10788 -1.00998 3.11537 -1.07970 1.01820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.005201 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.105680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 2 3 4 5 14 15 44 8 10 18 19 9 11 20 21 12 22 23 13 24 25 14 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 41 42 43 1.7078 1.7373 1.7241 1.5819 1.4989 1.4962 0.9898 1.5456 1.5479 1.1101 1.1098 1.5455 1.5477 1.1099 1.1098 1.5458 1.1099 1.1097 1.5458 1.1098 1.11 1.5277 1.1066 1.1063 1.5286 1.1068 1.107 1.5441 1.1093 1.1092 1.544 1.1092 1.1091 1.1075 1.1049 1.1074 1.1066 1.1063 1.1064 1.1055 1.1064 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 1 1 8 8 8 10 10 18 9 9 9 11 11 20 6 6 6 12 12 22 7 7 7 13 13 24 6 6 6 14 14 26 7 7 7 15 15 28 8 8 8 16 16 30 9 9 9 17 17 32 2 2 2 10 10 34 3 3 3 11 11 36 12 12 12 38 38 39 13 13 13 41 41 42 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 14 15 44 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 107.8404 99.903 113.9072 98.4755 115.2776 119.3074 120.1128 118.3273 114.8923 112.5756 109.1883 109.1832 109.6083 109.6793 106.4154 112.5723 109.1813 109.2026 109.6439 109.672 106.3759 113.1355 109.3314 109.361 109.2414 109.2578 106.2837 113.1415 109.3769 109.3362 109.214 109.2587 106.283 111.5744 110.033 110.0554 109.1057 108.919 107.0358 111.8558 109.9443 109.8554 109.0243 109.0102 107.0228 112.8338 109.1727 109.2099 109.5621 109.5615 106.2881 112.8857 109.1677 109.187 109.5383 109.5887 106.2556 106.1283 108.9747 108.3931 111.8052 112.1435 109.2576 106.5413 108.7806 109.1653 111.2894 111.9771 108.9995 111.0018 110.9556 111.5166 107.598 107.7896 107.8098 110.9787 111.0175 111.4756 107.6168 107.7843 107.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 10 10 10 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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179.736 57.7202 179.7956 -64.3811 -179.8928 58.0308 -57.7382 58.0309 -64.0455 -179.8145 -57.8364 -179.9128 64.3183 179.5127 60.8113 -62.304 57.7225 -60.9789 175.9058 -58.7955 -177.4969 59.3877 179.0965 60.6607 -61.6181 -59.0967 -177.5325 60.1887 57.4113 -61.0245 176.6967 -60.2858 59.3056 179.5069 177.858 -62.5506 57.6508 61.6175 -178.7911 -58.5897 -59.5412 60.0995 -179.6984 62.3266 -178.0327 -57.8306 178.53 -61.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.0997609999999 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5.262409 6.825925 1.109768 8.984806 2.178910 9.940148 2.187367 7.739895 2.812798 11.240959 2.777543 6.974859 4.248289 12.285854 1.777715 0.000000 5.515628 6.087961 4.136125 6.750562 5.789918 8.121621 1.109894 9.134660 2.178930 7.301453 2.186839 10.129337 2.807813 6.529627 2.780355 11.255902 4.245705 7.563734 8.787889 0.000000 5.417179 6.426477 4.149039 6.564549 5.364990 9.082093 1.109762 10.220012 2.179108 8.102936 2.187103 11.306393 2.805800 7.113241 2.785343 12.505420 4.245621 8.638957 9.625294 1.777069 0.000000 6.722761 5.092355 7.032908 7.227991 7.736024 2.180911 9.263005 1.109876 10.302823 2.793619 8.415667 2.179912 11.310486 4.213214 7.563538 2.802477 12.441679 2.539413 3.094900 8.707494 9.895033 0.000000 6.774844 5.110870 7.427459 6.976848 7.764355 2.181172 10.217455 1.109711 11.323340 2.806563 9.191397 2.180002 12.447455 4.222013 8.214858 2.799184 13.611259 3.095381 2.529325 9.796556 10.775202 1.775943 0.000000 6.714051 7.775239 5.110738 7.372938 7.062900 9.888852 2.181427 11.143782 1.109844 9.214824 2.799541 11.985861 2.179552 8.085108 4.221429 13.291972 2.801950 9.245616 10.291602 3.095367 2.535947 10.942718 11.843236 0.000000 6.794655 7.498837 5.101628 7.540664 7.390977 9.016583 2.181039 10.159192 1.110030 8.519969 2.800665 10.884459 2.180271 7.578348 4.218635 12.125460 2.801196 8.251926 9.515149 2.533387 3.095238 9.883144 10.961776 1.776164 0.000000 4.231211 2.622579 4.664127 5.018732 5.179510 2.189561 7.184973 2.815923 8.398170 1.106613 6.259337 4.254482 9.473992 2.159933 5.195965 5.275704 10.733560 2.544663 3.104637 6.749044 7.678851 2.579908 3.148274 8.956747 8.174606 0.000000 4.291578 2.628733 5.226134 4.633300 5.196344 2.189617 8.369901 2.818162 9.616370 1.106303 7.259452 4.264522 10.799107 2.157291 6.090961 5.283295 12.065235 3.104213 2.544310 8.095983 8.771781 3.131418 2.596586 10.030609 9.446473 1.779279 0.000000 4.209891 5.405797 2.640279 4.790093 4.718710 7.883143 2.188362 9.243579 2.816766 7.075644 1.106750 10.207415 4.258108 5.795572 2.159697 11.579694 5.279960 7.413238 8.180634 3.103589 2.542367 9.181799 9.816862 2.587445 3.142322 6.982046 7.789148 0.000000 4.342819 5.005230 2.625902 5.047481 5.204523 6.757384 2.187406 8.030420 2.811151 6.146252 1.107000 8.887897 4.255061 5.067122 2.159701 10.219698 5.274002 6.128420 7.179516 2.544161 3.103176 7.890816 8.735433 3.132301 2.582306 5.949099 7.024856 1.779801 0.000000 7.970403 6.538175 7.970362 8.069042 9.270204 2.807487 10.131220 2.178574 10.889803 4.243576 9.182210 1.109274 11.985694 5.237898 8.665821 2.182162 12.887992 2.570767 3.140912 9.677192 10.943359 2.531735 3.093718 11.453208 10.252303 4.438426 4.793168 9.841869 8.412423 0.000000 8.011576 6.550512 8.316936 7.841162 9.291837 2.804747 11.007240 2.178979 11.855978 4.250510 9.894197 1.109169 13.060474 5.241908 9.236613 2.182078 14.016433 3.116909 2.580932 10.664760 11.742104 3.093961 2.535583 12.312158 11.291511 4.790437 4.461742 10.432607 9.205081 1.775078 0.000000 7.952417 8.893049 6.553005 9.000409 7.932892 11.167834 2.806772 12.239143 2.178482 10.348240 4.246580 13.187990 1.109212 9.430899 5.246868 14.339064 2.181743 10.572244 11.755906 3.131769 2.575383 11.831605 12.906564 2.532123 3.093926 9.851353 11.110431 4.446510 4.787713 12.677329 13.682701 0.000000 8.019281 8.651220 6.545069 9.137654 8.224280 10.403307 2.804752 11.349797 2.178679 9.733988 4.246641 12.195937 1.109140 8.999719 5.243111 13.265114 2.182339 9.715495 11.082668 2.575356 3.124787 10.858723 12.102355 3.093465 2.534997 9.145124 10.585143 4.790356 4.447641 11.604408 12.772509 1.774628 0.000000 2.974108 2.133747 2.852984 3.293497 4.443163 2.824398 5.877419 4.262433 6.906911 2.194870 4.605491 5.292123 8.230860 1.107477 3.843425 6.693710 9.351661 2.600498 3.155758 5.779159 6.486871 4.449095 4.799233 7.243001 6.618592 2.530525 3.095578 5.089519 4.153663 5.171030 5.471328 8.673247 8.158863 0.000000 3.044126 2.124313 3.703303 2.651438 4.442314 2.840261 7.289036 4.275149 8.360260 2.197090 5.903840 5.316750 9.740906 1.104867 4.991069 6.713218 10.870917 3.175683 2.620682 7.318881 7.755721 4.801508 4.459560 8.548506 8.156169 3.097570 2.520934 6.158819 5.603215 5.501056 5.201535 10.091051 9.760629 1.803987 0.000000 3.109364 3.515759 2.128823 4.546753 3.554366 6.046476 2.821302 7.135044 4.256560 4.983360 2.189078 8.319563 5.292229 4.154724 1.107417 9.494855 6.690736 5.736419 6.665651 2.596464 3.158525 6.829113 7.636078 4.790722 4.440447 4.526905 5.656571 3.093091 2.522601 8.086667 8.776185 5.477094 5.171729 3.637125 4.978589 0.000000 2.899319 4.055662 2.133156 4.236632 2.766654 7.284516 2.838980 8.481134 4.276045 6.091837 2.197075 9.721730 5.313049 5.012158 1.106613 10.951773 6.712849 7.097290 7.731835 3.169467 2.621945 8.294032 8.854006 4.463282 4.805187 5.821302 6.577457 2.527087 3.098088 9.572464 10.058753 5.197200 5.491433 4.676400 5.587115 1.802471 0.000000 9.338735 7.687983 9.840043 9.472704 10.365963 4.282482 12.350122 2.844599 13.331796 5.310826 11.404174 2.198367 14.388522 6.687225 10.567473 1.106336 15.450633 4.808952 4.466949 11.838605 13.003710 3.171791 2.616858 13.918409 12.838138 5.506349 5.213436 12.078818 10.817378 3.108456 2.545229 14.950983 13.950822 7.084303 6.867248 9.919179 11.285873 0.000000 9.295148 7.668535 9.540505 9.657053 10.336954 4.278668 11.565125 2.836269 12.470258 5.296626 10.782689 2.197853 13.409275 6.677093 10.061958 1.106432 14.424394 4.468731 4.810814 10.945133 12.275688 2.611017 3.153880 13.155521 11.924952 5.190878 5.491597 11.563995 10.142615 2.550751 3.108204 14.024988 12.877771 6.847942 7.092508 9.302839 10.843809 1.785593 0.000000 10.070300 8.504308 10.295257 10.144543 11.250267 4.777725 12.530016 3.537962 13.338938 6.089156 11.618452 2.204220 14.377943 7.319187 10.992822 1.105487 15.301153 4.927423 4.940532 12.009955 13.300713 3.816486 3.818303 13.938692 12.714741 6.263159 6.276268 12.299230 10.891849 2.527229 2.533081 15.052211 13.926916 7.472191 7.499155 10.352639 11.831450 1.787012 1.787319 0.000000 9.289682 10.276601 7.684977 9.984087 9.557684 12.143194 4.280554 13.303823 2.839374 11.565206 5.302370 14.043756 2.198055 10.540275 6.686008 15.277629 1.106400 11.401048 12.608203 4.809808 4.469597 13.008294 14.080733 2.613167 3.159715 11.209681 12.433539 5.200607 5.489652 13.399275 14.438433 2.549150 3.108510 9.639503 11.054543 7.076212 6.868005 15.991738 15.050582 15.857651 0.000000 9.352575 10.071829 7.683812 10.114905 9.806700 11.445105 4.283004 12.490357 2.844334 11.020715 5.307833 13.115929 2.198553 10.159566 6.687690 14.272851 1.106408 10.612040 11.985010 4.468036 4.811788 12.128990 13.347762 3.168834 2.617803 10.595027 11.968564 5.505236 5.200105 12.387845 13.579250 3.108366 2.547208 9.182413 10.758044 6.845125 7.098573 15.059711 13.985197 14.791875 1.785840 0.000000 10.068061 10.884457 8.509126 10.983344 10.257868 12.621389 4.777288 13.636420 3.538098 12.034397 6.088940 14.382853 2.203585 11.182680 7.323416 15.497392 1.105419 11.865448 13.216051 4.934599 4.931671 13.203161 14.432330 3.816656 3.818898 11.528008 12.912610 6.268241 6.265144 13.715016 14.898327 2.527233 2.531390 10.287021 11.834117 7.472746 7.493781 16.235951 15.146402 16.085562 1.786950 1.787122 0.000000 2.321358 3.541452 2.825890 0.989816 3.186263 6.308067 6.309021 7.765185 7.277799 5.408705 4.860917 8.812540 8.706943 3.941311 4.157839 10.233611 9.773735 6.396462 6.101167 6.835427 6.441283 8.150744 7.927910 7.047810 7.411503 5.942147 5.618511 4.498256 5.051359 8.872447 8.664116 8.798600 9.092002 4.039381 3.532372 4.880851 4.280502 10.392870 10.562508 11.001698 9.642988 9.919418 10.764622 0.000000 0.3990605 0.1091170 0.0893473 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= 215 215 215 215 215 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 62565 LenC2= 9753 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.27D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 209 209 209 209 209 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1113.79765904597 -1113.79786866308 -0.000209617111 -1114.25238876993 -0.454520106849 -1111.89816159983 2.354227170097 -1114.27537524750 -2.377213647671 -1114.49368775279 -0.218312505289 -1114.49861094773 -0.004923194933 -1114.49967583123 -0.001064883505 -1114.49969388204 -0.000018050810 -1114.49970620014 -0.000012318094 -1114.49970556896 0.000000631178 -1114.49970656750 -0.000000998539 -1114.49970662154 -0.000000054046 -1114.49970663845 -0.000000016907 -1114.49970663917 -0.000000000720 -1114.49970663927 -0.000000000102 -1114.49970663927 0.000000000001 -1114.49970664 17 1.111140587467e+03 -5.390271446926e+03 1.777440151306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777816. IVT= 183358 IEndB= 183358 NGot= 4160749568 MDV= 3795296305 LenX= 3795296305 LenY= 3795242040 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.77210397e-02 1.40613027e+00 9.96228764e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003412236 -0.009302897 -0.001438093 0.023772696 0.005202926 -0.032403632 -0.017474498 0.015523238 0.048934435 0.022938808 -0.014533641 0.045437885 -0.028814237 -0.052501497 -0.059869223 0.001243071 0.000439711 0.000098345 -0.001343535 0.000593530 0.000063341 -0.004027599 -0.003050775 0.002901432 0.003588904 -0.003426672 -0.002937168 -0.001775245 -0.002083006 -0.002576215 0.001987993 -0.001592880 0.001563477 -0.001535567 -0.001841547 -0.003492602 0.001886998 -0.001341996 0.003393179 0.021976228 0.022167916 0.011753167 -0.023243447 0.019639400 -0.011994555 0.003798854 0.004005492 0.002277296 -0.004036168 0.003657973 -0.002274821 -0.005229573 0.005460485 0.004172398 0.003097125 -0.003047563 0.007078277 0.004573306 0.004801604 -0.005216408 -0.003876029 -0.003701484 -0.006230623 -0.002466545 0.003855466 -0.006751443 0.005384623 -0.004529607 -0.003896411 -0.004921927 -0.004023372 0.004940226 0.003295534 0.004613114 0.005950939 -0.003857256 0.003190449 -0.005062098 0.003779368 -0.005390496 -0.001031494 -0.003704623 -0.005281787 0.001890700 0.004522924 0.003840859 0.004137174 -0.005877705 0.003711953 0.004541955 0.002423725 -0.003790018 0.006805223 -0.003166467 -0.004437692 -0.005995191 0.005259802 0.003049598 -0.005557068 -0.005542723 0.007248604 0.005145796 0.003325084 -0.002252960 0.007892830 0.004562628 0.007157161 -0.006366905 -0.004887857 -0.002791470 -0.007592091 0.005295097 -0.003394943 -0.003717620 -0.002403830 0.003656796 -0.005784963 0.004879681 0.005806833 0.002252348 -0.004781126 -0.002936086 0.004721153 0.003090269 0.004303732 0.005039709 -0.005183823 0.005574467 -0.002283416 0.000054825 -0.002248916 0.001480754 0.059869223 0.011928465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.53465415933 -1114.53468533246 -0.000031173131 -1114.53468508307 0.000000249387 -1114.53468538279 -0.000000299719 -1114.53468538874 -0.000000005951 -1114.53468539428 -0.000000005539 -1114.53468539434 -0.000000000065 -1114.53468539434 0.000000000002 -1114.53468539 8 1.109466147483e+03 -5.276314864467e+03 1.721858812574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777816. IVT= 183358 IEndB= 183358 NGot= 4160749568 MDV= 3795296305 LenX= 3795296305 LenY= 3795242040 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.521304 -18.800610 -18.796948 -18.796197 -18.750957 -9.958293 -9.955437 -9.902102 -9.899694 -9.897900 -9.897561 -9.893458 -9.892770 -9.891191 -9.891025 -9.882819 -9.881212 -6.490070 -4.706635 -4.706297 -4.705742 -0.988976 -0.936480 -0.933143 -0.883748 -0.735762 -0.733015 -0.700946 -0.696841 -0.650087 -0.641696 -0.594199 -0.578433 -0.553609 -0.531889 -0.529611 -0.518833 -0.516690 -0.481551 -0.466169 -0.442250 -0.437577 -0.414702 -0.409928 -0.400558 -0.393746 -0.384256 -0.372339 -0.369456 -0.364820 -0.360875 -0.357369 -0.353654 -0.336144 -0.327385 -0.325380 -0.319013 -0.313964 -0.307888 -0.298748 -0.295608 -0.293342 -0.291096 -0.288388 -0.286589 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0.982521 0.983130 0.988320 0.990585 0.994023 0.996715 1.002256 1.009392 1.062075 1.075430 1.077559 1.080907 1.082778 1.093103 1.104409 1.115174 1.136678 1.140054 1.147846 1.152025 1.160205 1.163449 1.180155 1.183967 1.186528 1.193581 1.227154 1.230323 1.316299 1.322939 1.407333 1.461223 1.487397 1.529872 1.590318 1.789921 4.611809 4.651227 4.718384 6.208223 22.466775 22.477096 22.544913 22.549467 22.595119 22.598367 22.634303 22.638191 22.660087 22.663417 22.671975 22.674457 41.394555 41.456028 41.483785 41.557451 166.559062 106.133517 29.117882 29.117859 29.117386 29.118764 15.959522 15.959200 15.957242 15.958377 15.957284 15.958242 15.958464 15.958830 15.959243 15.958045 15.957727 15.957728 15.609925 14.676299 14.677285 14.674852 2.487866 2.726000 2.660442 2.853290 1.376514 1.368539 1.453286 1.432709 1.583517 1.510849 1.803388 1.548183 1.917277 1.337130 1.348461 1.239165 1.230191 1.918275 1.779337 0.951221 0.909268 1.031323 0.949555 1.718828 1.258132 1.513742 1.091152 1.082335 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-0.600041 -0.373861 -0.372640 -0.353552 -0.353411 -0.393561 -0.391166 -0.369023 -0.369032 -0.284398 -0.299932 -0.697868 -0.697985 0.190339 0.196773 0.191362 0.198931 0.192801 0.197471 0.196270 0.191730 0.212139 0.222409 0.219783 0.210019 0.199293 0.203107 0.203937 0.199980 0.215807 0.239479 0.217507 0.243339 0.213386 0.212250 0.218898 0.212857 0.211779 0.219580 0.418921 0.00000 -9.95829 -9.95544 -9.90210 -9.89969 -9.89790 -9.89756 -9.89346 -9.89277 -9.89119 -9.89103 -9.88282 -9.88121 -6.49007 -4.70663 -4.70630 -4.70574 -0.98898 -0.93648 -0.93314 -0.88375 -0.73576 -0.73301 -0.70095 -0.69684 -0.65009 -0.64170 -0.59420 -0.57843 -0.55361 -0.53189 -0.52961 -0.51883 -0.51669 -0.48155 -0.46617 -0.44225 -0.43758 -0.41470 -0.40993 -0.40056 -0.39375 -0.38426 -0.37234 -0.36946 -0.36482 -0.36088 -0.35737 -0.35365 -0.33614 -0.32739 -0.32538 -0.31901 -0.31396 -0.30789 -0.29875 -0.29561 -0.29334 -0.29110 -0.28839 -0.28659 -0.28009 -0.27967 -0.27804 -0.27718 -0.26177 -0.25297 -0.24581 -0.24142 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.52130 -18.80061 -18.79695 -18.79620 -18.75096 -9.95829 -9.95544 -9.90210 -9.89969 -9.89790 -9.89756 -9.89346 -9.89277 -9.89119 -9.89103 -9.88282 -9.88121 -6.49007 -4.70663 -4.70630 -4.70574 -0.98898 -0.93648 -0.93314 -0.88375 -0.73576 -0.73301 -0.70095 -0.69684 -0.65009 -0.64170 -0.59420 -0.57843 -0.55361 -0.53189 -0.52961 -0.51883 -0.51669 -0.48155 -0.46617 -0.44225 -0.43758 -0.41470 -0.40993 -0.40056 -0.39375 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74227 1.22728 0.95434 1.02675 1.04962 0.21372 1.82884 1.83000 1.82937 0.16544 0.16526 0.16535 0.54761 0.55992 0.55438 0.28059 0.26345 0.19790 1.13246 0.85932 0.94038 0.96677 1.06540 1.18032 1.14801 0.35145 0.42687 0.44225 1.13247 0.85933 0.93929 0.96462 1.09967 1.15446 1.13335 0.36665 0.43137 0.45330 1.13236 0.85951 0.93741 0.95309 1.13821 1.24585 1.05384 0.46266 0.51440 0.38225 1.13275 0.85900 0.97032 1.00481 1.15628 1.09169 1.05885 0.47382 0.44012 0.41185 1.17430 0.81426 0.72346 0.62090 0.87962 0.89073 0.88209 0.10647 0.13208 0.14414 1.17430 0.81426 0.72349 0.62132 0.87351 0.89900 0.88061 0.09613 0.14481 0.13951 1.17432 0.81425 0.72552 0.61103 0.87696 0.89278 0.88026 0.09846 0.13419 0.13831 1.17432 0.81425 0.72556 0.61062 0.87548 0.89679 0.87747 0.08782 0.14633 0.13656 1.17428 0.81421 0.72537 0.61475 0.87662 0.90331 0.88774 0.10152 0.14921 0.13061 1.17428 0.81422 0.72572 0.61033 0.87604 0.90630 0.88335 0.09620 0.15530 0.13001 1.17431 0.81428 0.72450 0.60745 0.87657 0.89038 0.88224 0.09818 0.13943 0.14711 1.17431 0.81429 0.72449 0.60774 0.87272 0.89675 0.88004 0.09550 0.14720 0.14128 1.17447 0.81411 0.74840 0.63282 0.86721 0.85923 0.83830 0.10216 0.12281 0.10783 1.17446 0.81415 0.74662 0.63156 0.80408 0.91658 0.84524 0.08930 0.15992 0.10571 1.17426 0.81436 0.72500 0.68467 0.88830 0.90871 0.90235 0.17729 0.21567 0.20270 1.17426 0.81436 0.72499 0.68470 0.89629 0.90420 0.89898 0.19116 0.20716 0.19699 0.51325 0.29910 0.51312 0.29401 0.51309 0.29686 0.51290 0.29293 0.51331 0.29662 0.51319 0.29393 0.51333 0.29592 0.51328 0.29750 0.51173 0.27579 0.51132 0.26945 0.51196 0.27611 0.51195 0.27606 0.51407 0.29160 0.51401 0.29008 0.51389 0.28948 0.51402 0.29052 0.51405 0.26693 0.51304 0.24645 0.51535 0.26904 0.51174 0.24596 0.51080 0.27790 0.51084 0.27902 0.51125 0.27235 0.51082 0.27873 0.51085 0.27922 0.51118 0.27139 0.46909 0.13491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.397910 -0.513221 -0.534514 -0.679600 -0.599486 -0.368060 -0.366940 -0.346080 -0.345203 -0.377621 -0.371753 -0.354445 -0.354317 -0.267337 -0.287630 -0.693311 -0.693107 0.187651 0.192871 0.190056 0.194170 0.190067 0.192881 0.190749 0.189221 0.212478 0.219233 0.211932 0.211990 0.194329 0.195911 0.196634 0.195462 0.219020 0.240502 0.215604 0.242299 0.211307 0.210141 0.216405 0.210445 0.209924 0.217430 0.396005 0.00000 -3.50392240e-01 1.43390107e+00 1.00827736e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8906 3.6446 2.5628 4.5436 -102.1680 -125.1656 -117.5880 2.6589 0.4880 -12.4251 12.8059 -10.1917 -2.6142 2.6589 0.4880 -12.4251 -5.1294 13.6829 20.2539 -9.8202 -11.4752 3.7371 -4.4792 -4.1578 49.2596 12.1693 -12720.6578 -3193.1370 -452.5234 1.7259 57.4670 36.9696 -220.0344 -15.2336 -96.1969 -2690.2435 -2237.4569 -588.7575 -24.4574 -36.8385 18.5397 0 -1114.5346854 8.84E-9 1.194E-5 9.5208394,-7.5772815,-1.943558,1.9768574,0.3628004,-9.2377365 C01 [X(C12H27O4P1)] -0.3503922 1.4339011 1.0082774 @ -0.000000373 0.000013359 0.000040037 -0.000013703 -0.000029939 -0.000049966 0.000039661 -0.000022511 0.000021294 -0.000024266 0.000002168 -0.000039333 -0.000001542 -0.000009721 -0.000002081 0.000001629 -0.000000876 -0.000003662 -0.000001753 0.000002958 -0.000003270 0.000001219 0.000000244 0.000003671 0.000004097 -0.000000609 0.000009523 -0.000009578 -0.000003806 -0.000002647 0.000003892 -0.000006702 0.000004388 0.000000443 -0.000002486 -0.000003562 -0.000000265 0.000007297 -0.000003390 0.000025449 0.000042291 0.000039691 -0.000037638 0.000023779 -0.000037270 -0.000000780 0.000000207 0.000001013 -0.000003940 -0.000002294 0.000007637 0.000000871 -0.000001102 -0.000003056 -0.000000842 -0.000001747 0.000001397 -0.000000363 0.000002015 0.000003951 0.000000014 0.000002157 0.000001110 0.000001084 0.000001357 0.000000010 -0.000001240 0.000000673 -0.000002320 -0.000000306 0.000000486 0.000001683 0.000000397 -0.000001068 0.000000940 -0.000000758 0.000000701 -0.000001646 -0.000000019 0.000003198 -0.000004534 -0.000003899 0.000001119 -0.000003552 0.000003627 -0.000004072 0.000001519 0.000000351 -0.000002126 0.000001944 0.000000467 -0.000003351 -0.000000794 0.000001022 -0.000001447 0.000006888 -0.000003716 0.000000692 0.000005225 -0.000002396 -0.000006658 -0.000002582 0.000000379 -0.000006330 -0.000010091 0.000002035 0.000002896 0.000005421 0.000007123 -0.000001590 0.000001813 -0.000000300 0.000000880 -0.000001155 0.000000590 0.000001044 0.000001784 0.000000813 -0.000001972 0.000001403 0.000000699 -0.000000176 0.000002313 0.000002277 -0.000001116 0.000008108 0.000002633 0.000003519 0.000006644 0.000006909 -0.000001335 -0.000004498 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,8,9,6,7,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:14.1,17.4/rA:44P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6;s7;s6;s7;s8;s9;s2s10;s3s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077505 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H27O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.0997609999999 0 1 AuxInfo=1/0/N:16,17,12,13,8,9,6,7,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:14.1,17.4/rA:44P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6;s7;s6;s7;s8;s9;s2s10;s3s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1978.inp" -scrdir="/scratch/" chk=000077505-Freq.chk nprocshared=8 mem=31GB #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 000077505 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000029 0.060607 0.025802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.347231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.4551899596 232 528 232 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,8,9,6,7,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:14.1,17.4/rA:44P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6;s7;s6;s7;s8;s9;s2s10;s3s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.707798 0.000000 1.737297 2.784373 0.000000 1.724062 2.627108 2.621736 0.000000 1.581863 2.758345 2.804898 2.853876 0.000000 5.311086 3.821992 5.632846 5.427757 6.577406 0.000000 5.310033 6.159948 3.826914 6.377041 5.573124 8.434562 0.000000 6.606481 4.991982 7.004397 6.849380 7.723767 1.545588 9.578183 0.000000 6.608785 7.479639 4.996644 7.459072 6.979193 9.433854 1.545530 10.595859 0.000000 4.047675 2.419321 4.630515 4.461969 5.161833 1.547908 7.597866 2.573281 8.767939 0.000000 4.055264 4.985193 2.424334 4.933241 4.610563 7.310608 1.547722 8.581691 2.573029 6.492607 0.000000 7.885782 6.352848 8.126268 7.953831 9.109204 2.579862 10.569500 1.545778 11.443216 3.958968 9.568608 0.000000 7.883686 8.705849 6.357842 8.869052 8.078643 10.650947 2.579921 11.711140 1.545800 9.960771 3.958850 12.564539 0.000000 2.780654 1.498946 3.297569 3.034757 4.138896 2.543452 6.630434 3.926412 7.773287 1.527745 5.361727 5.123272 9.075833 0.000000 2.779149 3.690502 1.496208 4.023455 3.220068 6.508745 2.548207 7.738919 3.929736 5.456820 1.528557 8.893975 5.128120 4.365476 0.000000 9.175053 7.565631 9.484305 9.342288 10.290926 3.957976 11.786420 2.574150 12.682580 5.147371 10.879431 1.544124 13.718755 6.464333 10.159386 0.000000 9.176144 10.017441 7.571057 10.009012 9.460456 11.739459 3.958432 12.813727 2.574878 11.175879 5.147872 13.549658 1.544049 10.265095 6.468831 14.717976 0.000000 5.446499 4.134581 5.416067 5.600941 6.810511 1.110122 7.890746 2.179240 8.765002 2.186714 6.808135 2.800911 9.973082 2.776641 6.206167 4.242593 10.979279 0.000000 5.496539 4.140862 5.909844 5.262409 6.825926 1.109768 8.984807 2.178910 9.940147 2.187367 7.739894 2.812798 11.240959 2.777544 6.974859 4.248288 12.285854 1.777715 0.000000 5.515628 6.087961 4.136126 6.750563 5.789918 8.121621 1.109894 9.134661 2.178929 7.301454 2.186840 10.129337 2.807813 6.529627 2.780355 11.255902 4.245705 7.563734 8.787889 0.000000 5.417179 6.426477 4.149039 6.564550 5.364991 9.082094 1.109762 10.220013 2.179108 8.102936 2.187104 11.306394 2.805800 7.113241 2.785343 12.505420 4.245621 8.638958 9.625294 1.777069 0.000000 6.722761 5.092356 7.032908 7.227990 7.736024 2.180911 9.263005 1.109876 10.302823 2.793619 8.415667 2.179912 11.310486 4.213214 7.563538 2.802476 12.441679 2.539412 3.094899 8.707494 9.895033 0.000000 6.774845 5.110871 7.427459 6.976847 7.764356 2.181172 10.217456 1.109711 11.323340 2.806563 9.191397 2.180002 12.447455 4.222014 8.214858 2.799185 13.611259 3.095381 2.529325 9.796557 10.775202 1.775943 0.000000 6.714051 7.775240 5.110739 7.372939 7.062901 9.888852 2.181428 11.143783 1.109844 9.214825 2.799542 11.985862 2.179552 8.085108 4.221430 13.291973 2.801949 9.245617 10.291603 3.095367 2.535947 10.942719 11.843237 0.000000 6.794654 7.498837 5.101628 7.540664 7.390976 9.016583 2.181038 10.159192 1.110030 8.519969 2.800665 10.884459 2.180271 7.578347 4.218635 12.125459 2.801196 8.251925 9.515149 2.533387 3.095238 9.883144 10.961776 1.776164 0.000000 4.231212 2.622579 4.664127 5.018732 5.179510 2.189562 7.184973 2.815923 8.398169 1.106613 6.259337 4.254482 9.473992 2.159933 5.195965 5.275704 10.733560 2.544662 3.104637 6.749044 7.678851 2.579908 3.148275 8.956747 8.174605 0.000000 4.291578 2.628733 5.226134 4.633299 5.196344 2.189617 8.369901 2.818163 9.616370 1.106302 7.259452 4.264523 10.799107 2.157291 6.090961 5.283295 12.065235 3.104213 2.544310 8.095983 8.771782 3.131418 2.596587 10.030609 9.446472 1.779279 0.000000 4.209890 5.405796 2.640279 4.790093 4.718710 7.883143 2.188362 9.243579 2.816767 7.075644 1.106750 10.207415 4.258108 5.795571 2.159696 11.579693 5.279960 7.413238 8.180634 3.103589 2.542367 9.181798 9.816862 2.587446 3.142322 6.982045 7.789147 0.000000 4.342818 5.005229 2.625902 5.047481 5.204523 6.757384 2.187407 8.030420 2.811152 6.146252 1.107000 8.887897 4.255061 5.067121 2.159701 10.219697 5.274002 6.128420 7.179516 2.544161 3.103177 7.890816 8.735433 3.132301 2.582306 5.949099 7.024856 1.779801 0.000000 7.970403 6.538175 7.970362 8.069042 9.270204 2.807487 10.131221 2.178574 10.889802 4.243576 9.182210 1.109274 11.985693 5.237898 8.665821 2.182162 12.887991 2.570767 3.140912 9.677192 10.943359 2.531735 3.093719 11.453208 10.252302 4.438426 4.793169 9.841868 8.412422 0.000000 8.011576 6.550513 8.316936 7.841162 9.291837 2.804747 11.007240 2.178979 11.855978 4.250510 9.894196 1.109170 13.060474 5.241908 9.236613 2.182078 14.016433 3.116909 2.580932 10.664760 11.742105 3.093961 2.535583 12.312158 11.291511 4.790438 4.461742 10.432607 9.205081 1.775078 0.000000 7.952417 8.893049 6.553006 9.000409 7.932892 11.167835 2.806771 12.239144 2.178482 10.348240 4.246581 13.187990 1.109212 9.430899 5.246868 14.339064 2.181743 10.572245 11.755906 3.131769 2.575383 11.831605 12.906564 2.532124 3.093927 9.851353 11.110432 4.446511 4.787713 12.677329 13.682702 0.000000 8.019280 8.651220 6.545069 9.137654 8.224280 10.403307 2.804752 11.349798 2.178679 9.733989 4.246642 12.195937 1.109139 8.999718 5.243111 13.265113 2.182339 9.715495 11.082668 2.575356 3.124787 10.858723 12.102355 3.093464 2.534997 9.145124 10.585143 4.790356 4.447640 11.604407 12.772509 1.774628 0.000000 2.974108 2.133747 2.852984 3.293497 4.443163 2.824398 5.877420 4.262433 6.906911 2.194870 4.605491 5.292123 8.230860 1.107476 3.843425 6.693709 9.351662 2.600497 3.155757 5.779160 6.486872 4.449095 4.799233 7.243002 6.618592 2.530524 3.095578 5.089519 4.153663 5.171030 5.471327 8.673247 8.158863 0.000000 3.044126 2.124312 3.703303 2.651438 4.442314 2.840261 7.289036 4.275150 8.360260 2.197090 5.903839 5.316751 9.740906 1.104867 4.991069 6.713218 10.870917 3.175684 2.620683 7.318881 7.755721 4.801508 4.459561 8.548506 8.156169 3.097569 2.520934 6.158819 5.603215 5.501057 5.201535 10.091051 9.760629 1.803987 0.000000 3.109364 3.515759 2.128823 4.546754 3.554367 6.046476 2.821302 7.135044 4.256560 4.983360 2.189078 8.319564 5.292229 4.154724 1.107417 9.494855 6.690736 5.736420 6.665651 2.596464 3.158526 6.829113 7.636078 4.790722 4.440447 4.526904 5.656571 3.093091 2.522601 8.086667 8.776186 5.477094 5.171728 3.637126 4.978589 0.000000 2.899318 4.055662 2.133156 4.236632 2.766654 7.284516 2.838981 8.481134 4.276046 6.091837 2.197075 9.721730 5.313050 5.012158 1.106613 10.951772 6.712849 7.097290 7.731835 3.169468 2.621946 8.294031 8.854006 4.463283 4.805187 5.821302 6.577457 2.527087 3.098088 9.572464 10.058752 5.197201 5.491434 4.676400 5.587114 1.802471 0.000000 9.338735 7.687984 9.840043 9.472703 10.365964 4.282482 12.350123 2.844599 13.331795 5.310826 11.404174 2.198366 14.388522 6.687226 10.567473 1.106336 15.450633 4.808952 4.466948 11.838605 13.003710 3.171791 2.616858 13.918409 12.838137 5.506350 5.213436 12.078817 10.817378 3.108456 2.545229 14.950983 13.950822 7.084303 6.867248 9.919180 11.285873 0.000000 9.295148 7.668535 9.540505 9.657054 10.336955 4.278668 11.565126 2.836269 12.470258 5.296626 10.782689 2.197854 13.409275 6.677094 10.061958 1.106432 14.424394 4.468731 4.810814 10.945133 12.275689 2.611018 3.153881 13.155522 11.924953 5.190879 5.491597 11.563996 10.142615 2.550751 3.108205 14.024989 12.877772 6.847942 7.092509 9.302839 10.843809 1.785592 0.000000 10.070301 8.504308 10.295257 10.144542 11.250268 4.777725 12.530016 3.537962 13.338938 6.089156 11.618452 2.204220 14.377943 7.319187 10.992822 1.105487 15.301152 4.927423 4.940531 12.009955 13.300713 3.816486 3.818304 13.938692 12.714740 6.263160 6.276269 12.299229 10.891849 2.527229 2.533082 15.052212 13.926916 7.472191 7.499156 10.352639 11.831450 1.787012 1.787320 0.000000 9.289681 10.276601 7.684977 9.984087 9.557684 12.143193 4.280553 13.303823 2.839374 11.565206 5.302370 14.043757 2.198055 10.540274 6.686008 15.277628 1.106400 11.401048 12.608203 4.809807 4.469597 13.008294 14.080733 2.613167 3.159715 11.209681 12.433539 5.200607 5.489652 13.399275 14.438433 2.549151 3.108510 9.639503 11.054543 7.076212 6.868005 15.991737 15.050582 15.857651 0.000000 9.352575 10.071828 7.683812 10.114906 9.806700 11.445105 4.283004 12.490357 2.844334 11.020715 5.307834 13.115929 2.198553 10.159566 6.687690 14.272850 1.106408 10.612040 11.985009 4.468036 4.811788 12.128990 13.347762 3.168834 2.617803 10.595026 11.968564 5.505236 5.200105 12.387845 13.579250 3.108367 2.547208 9.182414 10.758044 6.845125 7.098573 15.059711 13.985197 14.791875 1.785840 0.000000 10.068060 10.884456 8.509126 10.983344 10.257868 12.621389 4.777288 13.636420 3.538097 12.034398 6.088941 14.382853 2.203584 11.182680 7.323416 15.497392 1.105419 11.865448 13.216050 4.934598 4.931671 13.203161 14.432330 3.816655 3.818898 11.528007 12.912609 6.268241 6.265144 13.715016 14.898326 2.527233 2.531390 10.287021 11.834117 7.472745 7.493781 16.235951 15.146402 16.085561 1.786950 1.787123 0.000000 2.321358 3.541452 2.825890 0.989816 3.186262 6.308067 6.309021 7.765186 7.277798 5.408705 4.860916 8.812540 8.706943 3.941311 4.157839 10.233612 9.773734 6.396462 6.101168 6.835427 6.441283 8.150744 7.927910 7.047810 7.411502 5.942147 5.618511 4.498255 5.051358 8.872448 8.664116 8.798600 9.092002 4.039381 3.532371 4.880851 4.280501 10.392870 10.562508 11.001699 9.642988 9.919417 10.764621 0.000000 C12H27O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,8,9,6,7,10,11,14,15,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/CRV:14.1,17.4/rA:44P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6;s7;s6;s7;s8;s9;s2s10;s3s11;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3990604 0.1091170 0.0893473 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= 62565 LenC2= 9753 LenP2D= 28985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.27D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 209 209 209 209 209 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1113.84454637272 -1113.66571169039 0.178834682329 -1114.08046642410 -0.414754733713 -1112.58621626391 1.494250160185 -1114.46633553070 -1.880119266790 -1114.52882169831 -0.062486167607 -1114.53333871725 -0.004517018940 -1114.53465396123 -0.001315243976 -1114.53483917158 -0.000185210351 -1114.53484865308 -0.000009481505 -1114.53465883310 0.000189819982 -1114.53465239612 0.000006436981 -1114.53465951901 -0.000007122886 -1114.53465967330 -0.000000154295 -1114.53465971820 -0.000000044897 -1114.53465972375 -0.000000005554 -1114.53465972387 -0.000000000119 -1114.53465972389 -0.000000000020 -1114.53465972 18 1.109466260600e+03 -5.276315032136e+03 1.721858921852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778208. IVT= 183750 IEndB= 183750 NGot= 4160749568 MDV= 3795295913 LenX= 3795295913 LenY= 3795241648 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.72D+02 3.94D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.52D+01 1.32D+00. 132 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.40D-02 6.74D-02. 131 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.49D-05 4.59D-04. 57 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.40D-09 3.83D-06. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D-13 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.004 2.844 167.438 -2.107 -1.414 143.543 272.136 8.284 261.323 -10.478 -13.547 259.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693.600S Fri Jun 9 17:07:05 2017 -76.52130 -18.80061 -18.79694 -18.79619 -18.75095 -9.95829 -9.95543 -9.90210 -9.89969 -9.89790 -9.89756 -9.89346 -9.89277 -9.89119 -9.89102 -9.88282 -9.88121 -6.49007 -4.70663 -4.70629 -4.70574 -0.98897 -0.93648 -0.93314 -0.88375 -0.73576 -0.73301 -0.70095 -0.69684 -0.65009 -0.64170 -0.59420 -0.57843 -0.55361 -0.53189 -0.52961 -0.51883 -0.51669 -0.48155 -0.46617 -0.44225 -0.43758 -0.41470 -0.40993 -0.40056 -0.39374 -0.38426 -0.37234 -0.36946 -0.36482 -0.36087 -0.35737 -0.35365 -0.33614 -0.32739 -0.32538 -0.31901 -0.31396 -0.30789 -0.29875 -0.29561 -0.29334 -0.29110 -0.28839 -0.28659 -0.28009 -0.27967 -0.27804 -0.27718 -0.26177 -0.25296 -0.24581 -0.24142 -0.06241 0.00662 0.02049 0.05351 0.06997 0.07210 0.07908 0.08434 0.08812 0.08989 0.10152 0.10377 0.10829 0.11146 0.11844 0.13752 0.13916 0.14151 0.14196 0.14683 0.15015 0.15692 0.16340 0.17226 0.17407 0.17546 0.17743 0.17778 0.18118 0.18566 0.18885 0.19037 0.19223 0.20428 0.20720 0.21010 0.21325 0.22271 0.23047 0.23764 0.24172 0.24516 0.24778 0.25282 0.25656 0.27225 0.27538 0.27704 0.28757 0.29041 0.29604 0.30096 0.30542 0.31445 0.31771 0.32603 0.33723 0.34058 0.34143 0.34379 0.35411 0.35546 0.38472 0.39517 0.40467 0.41577 0.43416 0.43551 0.44799 0.45148 0.46734 0.47091 0.48357 0.48620 0.48900 0.49446 0.50681 0.51894 0.53079 0.53634 0.56126 0.57368 0.62094 0.63052 0.64360 0.68080 0.72653 0.73367 0.75579 0.78146 0.81312 0.82507 0.83908 0.84483 0.84996 0.88069 0.89837 0.90182 0.92105 0.93714 0.94804 0.97228 0.98252 0.98313 0.98832 0.99059 0.99402 0.99672 1.00226 1.00939 1.06208 1.07543 1.07756 1.08091 1.08278 1.09310 1.10441 1.11518 1.13668 1.14005 1.14785 1.15202 1.16021 1.16345 1.18015 1.18397 1.18653 1.19358 1.22715 1.23032 1.31630 1.32294 1.40733 1.46122 1.48740 1.52988 1.59032 1.78993 4.61181 4.65124 4.71839 6.20823 22.46678 22.47710 22.54491 22.54947 22.59512 22.59837 22.63430 22.63819 22.66009 22.66342 22.67198 22.67446 41.39456 41.45603 41.48379 41.55745 166.55907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.397943 -0.513245 -0.534511 -0.679610 -0.599490 -0.368060 -0.366935 -0.346099 -0.345196 -0.377601 -0.371752 -0.354382 -0.354333 -0.267287 -0.287675 -0.693385 -0.693109 0.187654 0.192868 0.190056 0.194166 0.190070 0.192886 0.190749 0.189216 0.212467 0.219226 0.211939 0.211991 0.194316 0.195896 0.196639 0.195467 0.219001 0.240493 0.215617 0.242300 0.211323 0.210159 0.216418 0.210445 0.209924 0.217435 0.396006 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 P O O O O C C C C C C C C C C C C 1.397943 -0.513245 -0.534511 -0.283604 -0.599490 0.012462 0.017287 0.036857 0.034769 0.054091 0.052178 0.035831 0.037773 0.192207 0.170242 -0.055485 -0.055305 0.00000 3.53537638e-01 -1.46164872e+00 9.66564304e-01 2.10004356e+02 2.84374766e+00 1.67438371e+02 -2.10704500e+00 -1.41379714e+00 1.43543174e+02 -7.4389 -3.1136 -0.0002 0.0008 0.0017 6.6514 13.2990 28.2377 37.3081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2838 28.0027 37.1782 45.0299 49.4168 53.5092 60.2386 70.3239 86.2326 94.5412 110.4881 121.0857 129.5584 130.4144 136.5476 142.2425 158.5180 193.8184 201.9054 233.6899 237.3389 243.5197 244.5824 272.9337 337.5284 343.8945 360.1132 385.7280 435.4026 444.9328 464.8038 469.4345 642.4056 725.5355 726.4328 727.2972 736.5823 749.2175 749.5161 796.9538 798.3767 883.2339 883.6455 887.4452 888.2468 929.5111 935.8185 984.5015 985.5279 1007.7019 1008.2769 1011.8299 1042.8353 1044.9253 1064.7371 1068.3119 1074.1802 1080.3116 1085.8928 1123.3971 1124.2944 1144.6161 1147.5607 1193.3887 1195.7451 1233.8362 1236.7496 1242.6842 1244.9217 1273.2874 1275.0579 1287.0536 1288.4336 1290.0139 1290.9619 1291.0760 1293.1590 1338.0916 1339.3629 1355.1385 1357.1608 1368.8210 1370.8321 1389.3448 1389.4158 1464.1666 1465.3601 1465.4747 1466.8450 1471.2776 1472.7292 1477.0681 1478.1648 1479.0565 1479.7923 1486.3725 1487.1292 1490.9618 1491.6484 2954.4307 2955.5926 2959.1066 2959.8056 2969.4631 2969.5308 2972.7122 2973.0718 2981.8676 2989.9869 2992.5369 2992.6073 2994.1930 2999.0870 3008.3651 3008.4688 3030.5824 3032.7415 3041.7988 3050.3301 3068.6392 3069.6781 3071.2652 3072.4595 3072.9633 3079.1112 3608.1354 4.2322 3.0310 2.0870 2.6918 2.6413 2.3783 3.9476 3.2327 1.9167 1.8878 2.6450 3.6971 2.3767 3.0428 2.0960 2.1035 1.9405 4.3786 5.8418 1.0963 1.1206 3.6986 2.9506 4.1933 4.1343 5.4797 5.8878 3.8340 4.0179 3.2523 4.2524 4.4689 9.7908 1.9127 1.9085 1.1029 7.9879 1.0935 1.1030 1.1437 1.1457 1.1890 1.1947 1.9303 1.9284 8.6333 7.8409 1.1365 1.1415 3.7747 3.7189 1.2366 3.3147 3.2723 3.8386 2.7552 3.5781 2.2947 2.3303 2.6945 2.7568 1.3922 1.4202 1.5528 1.5463 1.2834 1.2808 1.3034 1.3038 1.1025 1.0946 1.1132 1.1130 1.1291 1.1459 1.2010 1.3039 1.4039 1.3972 1.6471 1.6411 1.4166 1.4000 1.2181 1.2169 1.0738 1.0739 1.0735 1.0723 1.0758 1.0767 1.0434 1.0423 1.0762 1.0774 1.0803 1.0814 1.0939 1.0924 1.0591 1.0588 1.0592 1.0589 1.0594 1.0595 1.0362 1.0362 1.0576 1.0588 1.0977 1.0970 1.0597 1.0589 1.1015 1.1020 1.1039 1.1040 1.1056 1.1035 1.1034 1.1008 1.1053 1.0994 1.0993 1.1078 1.0663 0.0001 0.0014 0.0017 0.0032 0.0038 0.0040 0.0084 0.0094 0.0084 0.0099 0.0190 0.0319 0.0235 0.0305 0.0230 0.0251 0.0287 0.0969 0.1403 0.0353 0.0372 0.1292 0.1040 0.1840 0.2775 0.3818 0.4499 0.3361 0.4488 0.3793 0.5413 0.5802 2.3806 0.5932 0.5934 0.3437 2.5534 0.3616 0.3651 0.4280 0.4303 0.5465 0.5496 0.8957 0.8964 4.3948 4.0458 0.6490 0.6532 2.2584 2.2276 0.7460 2.1239 2.1051 2.5639 1.8527 2.4325 1.5779 1.6190 2.0035 2.0531 1.0747 1.1019 1.3029 1.3027 1.1511 1.1542 1.1859 1.1906 1.0532 1.0485 1.0864 1.0886 1.1071 1.1252 1.1795 1.2847 1.4810 1.4767 1.7822 1.7809 1.5638 1.5501 1.3853 1.3841 1.3563 1.3587 1.3583 1.3594 1.3721 1.3759 1.3412 1.3418 1.3871 1.3901 1.4063 1.4091 1.4328 1.4321 5.4470 5.4492 5.4647 5.4656 5.5040 5.5044 5.3953 5.3962 5.5405 5.5768 5.7919 5.7885 5.5976 5.6116 5.8733 5.8766 5.9736 5.9828 6.0269 6.0494 6.1217 6.1113 6.1426 6.1148 6.1164 6.1880 8.1788 0.0155 0.2130 0.7957 0.5183 0.2074 1.4153 0.3431 0.0878 0.9269 1.2018 17.4257 5.1045 1.3473 5.5594 2.3057 5.1005 37.6976 19.3243 7.5577 0.0095 0.2575 2.1168 14.6295 24.3635 42.3529 40.0788 37.7017 5.3286 6.9179 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