Gaussian 09 GINC-KIMIK2068 CBGUSER 000188322 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2257999999998 0 1 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1510.inp" -scrdir="/scratch/" chk=000188322.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188322 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 3 4 6 14 12 21 12 9 29 13 34 35 9 10 22 23 12 24 11 25 26 13 27 28 30 31 15 16 18 32 19 33 18 19 20 36 37 38 39 40 41 42 43 1.4506 1.4483 1.7331 1.718 1.3763 1.4524 1.2061 1.4755 1.0332 1.4936 1.0153 1.0151 1.5415 1.5319 1.1137 1.1092 1.5355 1.1315 1.5331 1.111 1.1083 1.5377 1.1099 1.1066 1.1115 1.1138 1.4003 1.4001 1.3942 1.0964 1.3943 1.0959 1.4064 1.4064 1.4913 1.0886 1.0885 1.0992 1.1018 1.0993 1.0948 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 12 1 1 9 13 13 34 9 9 9 10 10 22 6 6 6 8 8 12 8 8 8 11 11 25 10 10 10 13 13 27 2 2 5 7 7 7 11 11 30 1 1 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 38 38 39 2 2 2 41 41 42 1 1 1 1 1 1 2 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 14 6 14 14 21 9 29 29 34 35 35 10 22 23 22 23 23 8 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 5 9 9 11 30 31 30 31 31 15 16 16 18 32 32 19 33 33 19 20 20 17 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.0257 106.352 109.7277 104.8507 109.7626 103.5381 117.0371 117.7813 116.93 111.944 110.2366 110.7128 106.9874 114.2552 108.2876 108.8055 109.8393 110.2314 104.9933 115.5393 106.0383 108.8026 109.5467 108.0318 108.7155 111.0906 110.2072 109.9517 109.9494 109.6186 105.8915 111.0053 110.4813 110.2812 109.1557 110.1837 105.5919 122.3829 107.6228 129.9892 109.3421 113.2355 107.5674 110.1273 109.7453 106.7265 120.039 120.1432 119.8169 120.2386 120.0288 119.7298 120.2414 120.064 119.6917 119.5284 120.2138 120.2548 120.0878 119.8599 120.0523 120.0857 119.8622 120.052 112.6217 110.6433 112.5566 106.9208 106.8491 106.9005 102.67 109.5132 109.5586 112.0324 112.0243 110.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 6 6 21 21 12 12 12 1 1 1 29 29 29 34 34 34 35 35 35 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 8 8 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 16 16 1 1 15 15 14 14 32 32 14 14 33 33 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 12 12 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 29 9 29 9 29 15 16 15 16 15 16 5 9 41 42 43 8 12 24 8 12 24 11 30 31 11 30 31 6 12 24 6 12 24 6 12 24 11 25 26 11 25 26 11 25 26 2 5 2 5 2 5 13 27 28 13 27 28 13 27 28 7 30 31 7 30 31 7 30 31 18 32 18 32 19 33 19 33 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 38 39 40 38 39 40 -1.0242 136.825 -130.3339 7.5153 114.6008 -107.5499 -155.8221 23.8401 -20.5329 159.1294 90.9753 -89.3624 -0.0397 179.2108 179.7195 60.5372 -61.0869 79.205 -159.2491 -42.4694 -60.6259 60.92 177.6997 -179.7903 -56.5886 61.0861 -61.6069 61.5947 179.2695 55.0959 -64.5452 177.183 -67.6524 172.7065 54.4347 178.7462 59.1051 -59.1667 168.9747 46.8591 -69.5016 -69.1244 168.76 52.3992 46.095 -76.0206 167.6186 127.1952 -53.631 -107.4888 71.685 10.3569 -170.4692 178.2563 57.0158 -59.338 -59.4784 179.2811 62.9273 56.538 -64.7025 178.9437 -179.4073 55.5665 -61.6413 -57.3912 177.5827 60.3748 58.1304 -66.8958 175.8964 -179.9661 0.6379 0.3706 -179.0254 179.9637 -0.6657 -0.3733 178.9973 -0.1352 179.9547 179.2626 -0.6475 0.1406 -179.9619 -179.2323 0.6652 -0.0978 179.8122 179.2878 -0.8023 0.0951 -179.8022 -179.2902 0.8125 151.5548 -88.846 30.6837 -29.0641 90.535 -149.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 12621 LenP2D= 38348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.33D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00107 0.00129 0.00227 0.00267 0.00304 0.00335 0.00393 0.00443 0.00479 0.00938 0.01487 0.01676 0.01907 0.02016 0.02088 0.02094 0.02104 0.02123 0.02134 0.02161 0.02514 0.02583 0.03425 0.03515 0.03657 0.04149 0.04424 0.04643 0.04779 0.04816 0.04990 0.05161 0.05498 0.06896 0.07232 0.07394 0.08207 0.08330 0.08782 0.09109 0.09570 0.10172 0.10539 0.10697 0.11342 0.12055 0.12163 0.12518 0.12636 0.12869 0.13501 0.15697 0.15895 0.15941 0.15964 0.15994 0.15999 0.16007 0.16017 0.16027 0.16098 0.16147 0.16281 0.16502 0.17677 0.18868 0.20093 0.21797 0.21935 0.22043 0.22405 0.23326 0.23470 0.24397 0.24639 0.24835 0.24893 0.25237 0.25632 0.26511 0.28009 0.28715 0.28817 0.29301 0.30028 0.30249 0.31598 0.32238 0.32293 0.32453 0.32578 0.32610 0.32684 0.32871 0.32979 0.33349 0.33682 0.33755 0.33876 0.34080 0.34121 0.34141 0.34269 0.34308 0.34422 0.34992 0.35009 0.38025 0.39524 0.41232 0.41855 0.42034 0.44716 0.45048 0.45131 0.45286 0.45884 0.47472 0.49209 0.51440 0.95390 1.00371 RFO step: Lambda=-7.28393256D-09. 1 2 0.00125370 0.00000088 0.00000059 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.07835 3.08941 3.49271 3.55764 2.62502 2.80792 2.36766 2.81636 1.96055 2.79124 1.93544 1.93729 2.95816 2.91850 2.09204 2.09403 2.89096 2.08289 2.92141 2.09554 2.09449 2.91441 2.09079 2.10097 2.11565 2.09177 2.64973 2.65344 2.67144 2.06901 2.66565 2.06797 2.68140 2.68756 2.86791 2.07066 2.07140 2.08754 2.09184 2.08442 2.07582 2.08355 2.08395 2.11509 1.82274 1.91033 1.94921 1.87145 1.76341 2.01991 1.99698 1.89653 1.96823 2.00185 1.98695 1.95445 2.01544 1.86856 1.87268 1.91579 1.92310 1.86134 2.03626 1.83040 1.88290 1.92076 1.89139 1.89793 1.94441 1.92924 1.91111 1.90991 1.89568 1.87175 1.96689 1.92639 1.90883 1.89026 1.90578 1.86265 2.15915 1.92890 2.19421 1.93256 1.98783 1.88477 1.89592 1.89786 1.86187 2.05694 2.06753 2.15811 2.05269 2.10036 2.12979 2.05194 2.10632 2.12476 2.07278 2.10953 2.10086 2.11480 2.08186 2.08651 2.11594 2.08202 2.08523 1.94485 1.93474 1.94874 1.86922 1.88615 1.87676 1.82667 1.91969 1.92386 1.94190 1.94320 1.90746 0.65377 2.87059 -1.66171 0.55511 2.63672 -1.42965 -2.56867 0.53687 -0.24400 2.86154 1.79866 -1.37898 -0.01638 3.08124 -3.11210 1.08355 -1.02090 0.98594 3.11578 -1.14653 -1.19347 0.93637 2.95725 2.92576 -1.21477 0.84971 -1.07417 1.06849 3.13297 0.92745 -1.15441 3.05548 -1.21151 2.98981 0.91652 3.07906 0.99720 -1.07610 3.05995 0.93243 -1.12592 -1.10961 3.04604 0.98769 0.93518 -1.19234 3.03249 2.61142 -0.57523 -1.46831 1.62823 0.60097 -2.58568 3.10949 0.99366 -1.05051 -1.03501 3.13235 1.08818 1.00310 -1.11272 3.12629 3.10666 0.91149 -1.10841 -1.04026 3.04776 1.02786 0.98174 -1.21343 3.04986 3.11563 0.00181 0.01211 -3.10171 -3.11372 0.00840 -0.01042 3.11170 -0.00088 -3.13767 3.11244 -0.02435 -0.00254 3.13711 -3.12445 0.01520 -0.01118 3.12559 3.12569 -0.02072 0.01296 -3.12669 -3.12394 0.01960 2.37593 -1.82722 0.26490 -0.77045 1.30958 -2.88148 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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 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0.00018 0.00019 0.00017 0.00021 0.00019 0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00006 0.00004 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00001 0.00001 0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00010 0.00005 0.00002 -0.00003 -0.00009 -0.00004 -0.00001 0.00004 -0.00044 -0.00043 -0.00043 -0.00052 -0.00051 -0.00051 -0.00006 -0.00007 0.00022 0.00020 0.00003 -0.00002 -0.00001 0.00007 0.00002 0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00008 0.00006 0.00001 -0.00011 0.00000 -0.00015 -0.00013 -0.00008 -0.00007 -0.00007 -0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00038 0.00006 0.00041 0.00008 0.00044 0.00011 0.00139 0.00141 0.00139 0.00140 0.00140 0.00142 0.00003 0.00001 -0.00025 -0.00026 -0.00026 0.00009 0.00011 0.00009 0.00046 0.00049 0.00046 0.00020 0.00021 0.00020 -0.00005 -0.00004 -0.00005 0.00027 0.00026 0.00023 0.00023 0.00023 0.00019 0.00025 0.00025 0.00021 0.00038 0.00038 0.00036 0.00042 0.00042 0.00040 0.00039 0.00039 0.00038 -0.00007 -0.00010 -0.00006 -0.00008 -0.00001 -0.00003 0.00048 0.00048 0.00048 0.00048 0.00048 0.00048 0.00047 0.00047 0.00047 0.00013 0.00014 0.00010 0.00011 0.00012 0.00008 0.00013 0.00014 0.00010 0.00000 -0.00010 -0.00002 -0.00011 -0.00002 0.00004 -0.00001 0.00005 0.00001 0.00001 0.00010 0.00011 0.00004 0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00001 0.00009 0.00010 0.00010 0.00005 0.00005 0.00005 3.07829 3.08934 3.49293 3.55784 2.62505 2.80790 2.36765 2.81643 1.96057 2.79128 1.93546 1.93731 2.95813 2.91849 2.09204 2.09403 2.89095 2.08289 2.92141 2.09554 2.09449 2.91440 2.09079 2.10097 2.11564 2.09177 2.64971 2.65343 2.67144 2.06901 2.66566 2.06796 2.68139 2.68757 2.86791 2.07066 2.07140 2.08754 2.09183 2.08442 2.07582 2.08355 2.08395 2.11503 1.82275 1.91041 1.94926 1.87145 1.76331 2.01991 1.99683 1.89640 1.96815 2.00177 1.98688 1.95438 2.01546 1.86857 1.87267 1.91580 1.92308 1.86132 2.03627 1.83038 1.88285 1.92078 1.89141 1.89793 1.94442 1.92923 1.91114 1.90991 1.89565 1.87176 1.96690 1.92636 1.90882 1.89027 1.90578 1.86267 2.15914 1.92887 2.19424 1.93254 1.98783 1.88474 1.89595 1.89788 1.86188 2.05688 2.06755 2.15815 2.05267 2.10034 2.12983 2.05191 2.10637 2.12474 2.07279 2.10954 2.10084 2.11479 2.08186 2.08652 2.11594 2.08202 2.08522 1.94484 1.93474 1.94873 1.86923 1.88615 1.87676 1.82667 1.91971 1.92387 1.94190 1.94319 1.90746 0.65415 2.87064 -1.66130 0.55519 2.63716 -1.42953 -2.56728 0.53828 -0.24262 2.86294 1.80006 -1.37756 -0.01635 3.08125 -3.11235 1.08329 -1.02116 0.98602 3.11589 -1.14644 -1.19301 0.93686 2.95771 2.92595 -1.21456 0.84990 -1.07422 1.06845 3.13292 0.92772 -1.15415 3.05570 -1.21128 2.99004 0.91671 3.07931 0.99745 -1.07588 3.06033 0.93280 -1.12556 -1.10920 3.04646 0.98809 0.93558 -1.19195 3.03287 2.61135 -0.57533 -1.46836 1.62815 0.60097 -2.58571 3.10997 0.99415 -1.05002 -1.03453 3.13283 1.08866 1.00357 -1.11225 3.12676 3.10679 0.91163 -1.10831 -1.04015 3.04787 1.02794 0.98188 -1.21329 3.04996 3.11563 0.00171 0.01209 -3.10182 -3.11374 0.00844 -0.01043 3.11176 -0.00088 -3.13766 3.11254 -0.02424 -0.00250 3.13713 -3.12446 0.01516 -0.01116 3.12562 3.12567 -0.02074 0.01291 -3.12672 -3.12395 0.01961 2.37603 -1.82712 0.26500 -0.77041 1.30963 -2.88143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.005789 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112326e-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 2 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 3 4 6 14 12 21 12 9 29 13 34 35 9 10 22 23 12 24 11 25 26 13 27 28 30 31 15 16 18 32 19 33 18 19 20 36 37 38 39 40 41 42 43 1.629 1.6348 1.8483 1.8826 1.3891 1.4859 1.2529 1.4904 1.0375 1.4771 1.0242 1.0252 1.5654 1.5444 1.1071 1.1081 1.5298 1.1022 1.5459 1.1089 1.1084 1.5422 1.1064 1.1118 1.1196 1.1069 1.4022 1.4041 1.4137 1.0949 1.4106 1.0943 1.4189 1.4222 1.5176 1.0957 1.0961 1.1047 1.107 1.103 1.0985 1.1026 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 12 1 1 9 13 13 34 9 9 9 10 10 22 6 6 6 8 8 12 8 8 8 11 11 25 10 10 10 13 13 27 2 2 5 7 7 7 11 11 30 1 1 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 38 38 39 2 2 2 41 41 42 1 1 1 1 1 1 2 6 6 6 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 14 6 14 14 21 9 29 29 34 35 35 10 22 23 22 23 23 8 12 24 12 24 24 11 25 26 25 26 26 13 27 28 27 28 28 5 9 9 11 30 31 30 31 31 15 16 16 18 32 32 19 33 33 19 20 20 17 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.1856 104.4352 109.4538 111.6813 107.226 101.0362 115.7323 114.4182 108.6633 112.7712 114.6973 113.8438 111.9819 115.4765 107.0603 107.2969 109.7667 110.1855 106.6471 116.669 104.874 107.8821 110.0512 108.3684 108.7434 111.4066 110.5375 109.4986 109.4296 108.6144 107.2435 112.6947 110.3739 109.3679 108.304 109.193 106.7221 123.7101 110.5176 125.7191 110.7275 113.8945 107.9891 108.6284 108.7395 106.6773 117.8539 118.4608 123.6505 117.6102 120.3419 122.0279 117.5674 120.6832 121.7396 118.7617 120.8673 120.3705 121.1689 119.282 119.5485 121.2344 119.2908 119.4747 111.4315 110.8523 111.6544 107.0984 108.0683 107.5305 104.6605 109.9902 110.2293 111.2625 111.3374 109.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 6 6 21 21 12 12 12 1 1 1 29 29 29 34 34 34 35 35 35 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 6 6 8 8 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 16 16 1 1 15 15 14 14 32 32 14 14 33 33 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 12 12 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 29 9 29 9 29 15 16 15 16 15 16 5 9 41 42 43 8 12 24 8 12 24 11 30 31 11 30 31 6 12 24 6 12 24 6 12 24 11 25 26 11 25 26 11 25 26 2 5 2 5 2 5 13 27 28 13 27 28 13 27 28 7 30 31 7 30 31 7 30 31 18 32 18 32 19 33 19 33 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 38 39 40 38 39 37.4581 164.4724 -95.2091 31.8052 151.073 -81.9127 -147.174 30.7604 -13.9804 163.954 103.0558 -79.0098 -0.9382 176.5422 -178.3102 62.083 -58.493 56.49 178.521 -65.6912 -68.3807 53.6503 169.4381 167.6335 -69.6013 48.6845 -61.5452 61.2201 179.5059 53.1389 -66.1431 175.0659 -69.4143 171.3037 52.5127 176.4173 57.1353 -61.6557 175.3224 53.4241 -64.5106 -63.5762 174.5255 56.5908 53.582 -68.3163 173.749 149.6231 -32.9584 -84.1277 93.2907 34.4333 -148.1483 178.1607 56.9328 -60.1895 -59.3017 179.4704 62.3481 57.4737 -63.7542 179.1234 177.9985 52.2245 -63.5072 -59.6025 174.6235 58.8918 56.2497 -69.5243 174.744 178.5124 0.1036 0.694 -177.7148 -178.403 0.4814 -0.597 178.2875 -0.0507 -179.7753 178.3296 -1.3951 -0.1457 179.743 -179.0177 0.8711 -0.6408 179.0832 179.0889 -1.1872 0.7426 -179.1459 -178.9884 1.1231 136.1309 -104.692 15.1779 -44.1437 75.0333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2257999999998 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759788 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6.004614 7.547403 8.188264 4.224935 8.964590 8.474929 4.343574 0.000000 7.824488 8.291146 8.442868 6.732574 7.613751 7.658407 1.024190 5.940020 7.285952 4.669590 3.402208 7.632422 2.120103 9.389355 9.462540 10.594231 11.887875 10.789243 11.780684 13.293508 8.918380 6.097846 6.093741 8.110877 4.888318 4.806499 3.607923 3.700987 7.233588 2.609985 2.393542 8.634273 10.699225 0.000000 7.694819 7.306657 8.073253 6.899896 7.049493 7.329491 1.025170 5.212447 6.643508 4.189636 2.758883 6.897088 2.111143 9.410479 9.725450 10.475267 12.057988 11.102503 11.754850 13.518396 7.881264 5.458051 5.076490 7.364085 4.374576 4.705267 3.086648 2.543801 7.054896 2.549830 2.991609 9.039745 10.410616 1.698816 0.000000 4.995445 9.188575 6.169756 5.031778 7.756995 5.785529 10.745228 8.018172 7.258621 7.980766 9.148088 7.970124 9.466318 3.404309 2.171260 3.932407 2.178890 1.095745 3.439232 2.760245 10.162397 7.855446 9.082612 7.583740 8.267516 7.034971 9.110598 10.084111 5.600932 9.597107 8.712953 2.530501 5.026296 11.060804 11.524885 0.000000 5.003341 7.975128 5.178621 6.206843 7.508967 5.503755 12.102436 7.804669 6.580351 8.545665 9.890184 7.261084 10.796178 3.403820 3.931295 2.168930 2.181341 3.438577 1.096136 2.751931 8.969242 7.608777 8.584887 6.280500 8.853175 8.020845 9.819866 10.509475 5.985257 10.953051 10.404484 5.025394 2.522724 12.734337 12.624516 4.345601 0.000000 6.682182 10.286051 7.161301 7.432493 9.431838 7.417631 13.535102 9.800580 8.705305 10.272192 11.562764 9.393131 12.236076 4.833659 4.572748 4.148710 2.179145 3.371228 2.779105 1.104678 11.239988 9.560278 10.708219 8.589733 10.583754 9.541275 11.456791 12.334439 7.649507 12.398041 11.649769 5.514677 4.888371 14.022749 14.193148 3.661397 2.630287 0.000000 6.668898 9.733614 7.424632 7.418169 8.615265 7.008638 13.231341 9.554117 8.353630 9.890680 11.277951 8.785246 11.852108 4.812933 4.427747 4.271893 2.173605 3.187532 2.973337 1.106955 10.513147 9.511296 10.460985 8.384813 10.022905 9.173117 11.340464 12.032886 7.064340 11.856714 11.295222 5.319381 5.085353 13.688674 13.870108 3.371405 3.000453 1.778966 0.000000 6.686740 10.526233 7.522972 7.103261 9.309750 7.402568 13.034842 9.811356 8.823751 10.013645 11.270650 9.460954 11.730470 4.837517 4.083150 4.639994 2.180669 2.675969 3.460784 1.103028 11.438411 9.631933 10.806413 8.928869 10.271465 9.162195 11.218621 12.134751 7.400034 11.842071 11.039911 4.793748 5.610540 13.408893 13.768594 2.432544 3.802842 1.786845 1.782578 0.000000 7.200116 2.059299 7.091514 8.155786 3.808468 5.594190 8.629227 5.019821 4.455825 5.764598 6.620842 3.310050 7.678514 8.218721 9.237497 8.231438 10.236701 10.194050 9.301923 11.456942 1.098479 5.892167 4.418865 4.410048 5.255003 6.582232 7.283884 6.118800 5.874207 7.302825 8.348920 9.436293 7.625618 9.504103 8.323423 11.058422 9.560463 11.935559 11.286180 12.253210 0.000000 6.655881 2.131581 6.880645 7.640534 2.749008 4.877785 8.868014 5.103928 4.158772 5.650378 6.805636 2.739723 7.704004 7.360237 8.240703 7.372948 9.098596 9.064138 8.291948 10.225712 1.102566 6.046337 4.876026 4.325010 4.997598 6.234063 7.545406 6.564080 4.981715 7.209989 8.195840 8.479176 6.931578 9.655487 8.736734 9.864489 8.573523 10.790041 9.946096 10.991756 1.816791 0.000000 6.817547 2.134752 7.086933 7.492966 2.715192 5.088638 7.470820 4.505433 4.110101 4.775079 5.650544 2.717650 6.443975 7.879692 8.686718 8.164721 9.959247 9.696556 9.236250 11.206627 1.102779 5.555259 4.080696 4.515246 4.004052 5.560294 6.504163 5.239362 5.055059 5.885974 7.099891 8.712834 7.773383 8.249230 7.223064 10.440311 9.671436 11.830136 11.038183 11.880408 1.817779 1.798633 0.000000 0.3676604 0.1322662 0.1088370 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= 248 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 12485 LenP2D= 37721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.49D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 245 247 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1352.86910425743 -1352.34966210780 0.519442149637 -1353.24992764479 -0.900265536995 -1353.54514691681 -0.295219272013 -1353.56668048092 -0.021533564117 -1353.59736862098 -0.030688140057 -1353.59993733533 -0.002568714352 -1353.60052133527 -0.000583999936 -1353.60057678185 -0.000055446584 -1353.60057816809 -0.000001386236 -1353.60054485147 0.000033316619 -1353.60054658189 -0.000001730421 -1353.60054569583 0.000000886060 -1353.60054754209 -0.000001846262 -1353.60054758523 -0.000000043144 -1353.60054758639 -0.000000001160 -1353.60054758637 0.000000000021 -1353.60054758637 0.000000000002 -1353.60054758640 -0.000000000027 -1353.60054759 19 1.349921101793e+03 -6.963698485376e+03 2.366551593220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37754848e+00 2.15594011e+00 -2.05734378e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023411903 0.106001682 -0.039362256 -0.006656808 -0.006260743 0.017183880 0.033958072 -0.028755937 0.175462248 0.037205961 -0.128810507 -0.128151296 0.024972998 0.015324010 -0.063710531 0.025841858 0.033400337 -0.007629024 -0.009912939 -0.000866083 -0.005555789 0.001134345 -0.009609506 0.007081099 -0.009202901 0.005804293 0.011808172 -0.000152889 0.004393797 -0.002556610 -0.000010884 -0.006137068 -0.005167546 -0.027323915 -0.023681351 0.057936882 0.005535369 -0.009340240 0.005254490 -0.062274717 0.015776366 -0.004678742 0.010986586 -0.006845600 -0.013859645 0.010350121 0.003169214 0.014512507 -0.005921334 0.000599634 -0.000185931 -0.000831259 0.000154282 0.000535795 -0.000908544 -0.000138245 -0.000280284 -0.013642094 0.003633976 -0.001277153 -0.001514498 0.004673256 0.004391475 -0.000986762 0.003363602 -0.002386507 -0.000252050 0.002639104 -0.001353025 0.007761473 0.001578210 -0.016115921 0.001733275 -0.001748128 0.001615117 0.000514158 -0.001820482 0.000636355 0.000526662 0.000173180 -0.002682209 0.000907371 0.003542126 -0.000213649 -0.008455115 -0.006302416 0.000592337 -0.001641387 0.003730638 -0.000720629 0.000538059 0.002973268 0.003350112 0.001128283 -0.000582928 0.001354646 0.001026649 -0.001278683 -0.000214391 0.008468640 -0.007489015 -0.010194734 0.003675586 0.008981791 0.011639748 -0.002408696 -0.000937958 -0.003570179 -0.002419767 0.001494182 0.003430865 -0.000284916 0.000429756 0.003570138 -0.000835580 0.003703449 -0.001360203 -0.000350442 -0.001896167 -0.003019523 0.000147870 0.006833146 0.000114577 -0.001548887 0.004928058 -0.004304330 0.004534949 0.005199700 -0.001920337 0.175462248 0.027760255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1353.67941264012 -1353.67944610644 -0.000033466316 -1353.67944529633 0.000000810108 -1353.67944623563 -0.000000939300 -1353.67944630071 -0.000000065084 -1353.67944632200 -0.000000021290 -1353.67944632695 -0.000000004948 -1353.67944632703 -0.000000000081 -1353.67944632697 0.000000000062 -1353.67944633 9 1.347985704547e+03 -6.868442756258e+03 2.320586876168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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0.83057 0.84921 0.88515 1.09964 0.88232 0.96253 0.40180 0.29417 0.19212 1.15930 0.83122 0.83172 0.76429 0.92004 1.09766 1.05861 0.18495 0.38694 0.33666 1.17430 0.81416 0.72340 0.64706 0.85608 0.90576 0.89492 0.07861 0.20214 0.11834 1.17435 0.81399 0.73136 0.63280 0.84021 0.84130 0.91546 0.05521 0.05970 0.13606 1.17426 0.81425 0.71968 0.63336 0.88127 0.91521 0.87034 0.10876 0.15563 0.11099 1.17431 0.81421 0.72643 0.60696 0.86602 0.91320 0.87427 0.11130 0.15444 0.10445 1.17466 0.81382 0.80555 0.26386 0.72990 0.87320 0.82384 0.16369 0.05778 0.06366 1.17436 0.81430 0.73070 0.61899 0.81089 0.90774 0.89580 0.08092 0.20826 0.15695 1.17445 0.81390 0.75170 0.56500 0.78189 0.87582 0.91530 -0.06460 0.16104 0.02190 1.17439 0.81405 0.75563 0.54449 0.93671 0.79493 0.88153 0.07919 0.19818 0.08343 1.17439 0.81405 0.75702 0.53426 0.90696 0.78885 0.91624 -0.02295 0.18330 0.18535 1.17446 0.81405 0.76315 0.38645 0.90517 0.77658 0.87710 -0.11968 0.10399 -0.13505 1.17440 0.81406 0.75383 0.54965 0.90214 0.80535 0.90055 0.06279 0.21956 0.20101 1.17440 0.81406 0.75334 0.55169 0.91648 0.80199 0.89146 0.11723 0.21970 0.10188 1.17419 0.81433 0.72342 0.73381 0.87263 0.93122 0.93106 0.14528 0.23568 0.23788 1.17437 0.81432 0.75213 0.67534 0.95477 0.70368 0.97017 0.19134 0.07778 0.18871 0.50973 0.22620 0.51121 0.26867 0.50837 0.18732 0.51373 0.27481 0.51062 0.27153 0.51133 0.26007 0.51352 0.31306 0.48460 0.18053 0.51462 0.30959 0.51595 0.26845 0.50629 0.20470 0.50799 0.21423 0.50358 0.22396 0.50338 0.24015 0.51455 0.24092 0.51414 0.24298 0.50794 0.25826 0.50575 0.25284 0.51034 0.26011 0.51261 0.24937 0.50954 0.24401 0.50972 0.24761 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 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.915839 -0.258419 -0.534813 -0.529940 -0.241508 -0.557201 -0.571384 -0.414764 -0.200457 -0.383750 -0.345594 0.230048 -0.398912 0.003628 -0.262528 -0.237464 0.453779 -0.383343 -0.342222 -0.799509 -0.502603 0.264071 0.220117 0.304305 0.211460 0.217847 0.228598 0.173416 0.334872 0.175792 0.215600 0.289007 0.277785 0.272454 0.256468 0.244531 0.242883 0.233802 0.241415 0.229556 0.238020 0.246449 0.242670 0.00000 -9.37467026e-01 1.66619959e+00 -7.70759751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3828 4.2351 -1.9591 5.2394 -94.3576 -132.0978 -134.5437 14.7997 1.0515 14.6536 25.9755 -11.7648 -14.2107 14.7997 1.0515 14.6536 -110.1507 18.2577 -99.9098 6.5837 9.8552 -69.7266 -18.2201 -37.3208 0.8791 11.2441 -7676.7702 -2376.9886 -1138.9015 -363.4416 -312.1363 -293.6868 -178.1576 -120.5602 -316.2967 -2044.3787 -1567.7712 -639.6885 61.8519 42.8061 -223.4909 0 -1353.6794463 9.203E-9 8.925E-6 19.3121123,-8.7468151,-10.5652973,11.0032165,0.7817757,10.8946201 C01 [X(C14H22N2O4S1)] -0.937467 1.6661996 -0.7707598 @ 0.000028507 -0.000028342 0.000011761 0.000022221 0.000015119 0.000007036 -0.000001911 -0.000001777 -0.000006307 -0.000006383 0.000012747 0.000011848 0.000004985 -0.000001670 0.000011901 -0.000013286 0.000024458 -0.000012352 0.000002554 -0.000013063 0.000013079 -0.000010909 0.000003730 -0.000001254 0.000030393 0.000002096 0.000010763 0.000001051 -0.000001615 0.000000391 0.000000438 -0.000000475 0.000000573 -0.000023301 -0.000010143 -0.000034427 -0.000011762 0.000005736 0.000001205 -0.000033501 -0.000001063 -0.000016770 0.000004650 -0.000004972 0.000011433 0.000003979 0.000007147 0.000005547 0.000005316 -0.000000407 -0.000007486 -0.000007574 0.000003174 0.000002140 0.000001733 0.000003802 0.000000896 -0.000006123 0.000012194 0.000002028 -0.000011695 -0.000007542 -0.000001148 0.000000239 0.000002441 0.000002177 0.000001257 0.000000281 0.000000231 -0.000003717 0.000002530 -0.000000532 0.000000228 -0.000001251 -0.000000964 -0.000000179 -0.000001795 0.000002398 -0.000000590 -0.000001227 0.000002153 -0.000001504 -0.000001389 0.000001528 0.000003892 -0.000006096 -0.000002131 0.000001872 -0.000005876 0.000002286 0.000001918 -0.000004272 0.000002032 -0.000000050 -0.000000546 0.000001186 -0.000000873 0.000003592 -0.000001375 0.000001051 -0.000004212 -0.000000374 0.000003123 -0.000000175 0.000000608 0.000001381 -0.000001325 0.000001052 -0.000001187 0.000003728 -0.000002308 0.000001182 -0.000000598 0.000000737 0.000003664 -0.000004482 -0.000001624 -0.000001140 -0.000002280 0.000000075 0.000000723 0.000002823 -0.000005706 0.000004032 0.000001043 -0.000009672 0.000005293 -0.000000046 -0.000002633 292.2257999999998 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000188322 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2257999999998 0 1 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3025.inp" -scrdir="/scratch/" chk=000188322-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 000188322 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000310 0.000066 0.078928 0.026361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.087755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1846.1907830635 262 604 262 84 84 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 43 43 43 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 0 292.2257999999998 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152241 0.000000 1.628990 5.146171 0.000000 1.634845 6.106247 2.843298 0.000000 4.582961 2.330501 5.306323 5.228579 0.000000 1.848264 3.571727 2.751507 2.884689 2.764179 0.000000 7.154128 7.406717 7.659508 6.199944 6.913922 6.936778 0.000000 3.306604 3.159650 3.419203 3.632405 3.346294 2.601126 5.037416 0.000000 2.813303 2.399927 3.028366 3.733445 2.479557 1.490354 6.440231 1.565390 0.000000 3.834460 4.038965 4.446062 3.564822 3.435499 3.145131 3.868357 1.544404 2.629723 0.000000 4.993519 5.135850 5.399069 4.425072 4.830186 4.617174 2.484485 2.553032 3.982774 1.545945 0.000000 4.123190 1.389100 4.493323 4.965994 1.252913 2.394170 6.818215 2.536329 1.529830 3.158177 4.511194 0.000000 5.932124 6.294694 6.606198 5.048662 5.557674 5.579179 1.477061 3.936571 5.198606 2.570643 1.542237 5.546158 0.000000 1.882621 6.261908 2.870649 2.835472 5.421586 2.879675 8.808472 5.053012 4.198167 5.488315 6.743639 5.200587 7.522739 0.000000 2.824369 7.279384 4.072413 3.057786 6.069014 3.768949 9.016334 5.907868 5.197673 6.014445 7.206844 6.085080 7.727717 1.402176 0.000000 2.834676 6.414263 3.193610 4.109009 5.889129 3.521836 9.948627 5.744400 4.656712 6.442494 7.746273 5.557762 8.664881 1.404139 2.473799 0.000000 4.680337 8.467905 5.438041 5.386040 7.452602 5.373743 11.401275 7.779742 6.741209 8.145127 9.446080 7.454367 10.080995 2.798041 2.467424 2.468396 0.000000 4.139343 8.319416 5.215935 4.457432 7.064386 4.946950 10.380200 7.242138 6.396676 7.374417 8.600461 7.160867 9.079481 2.408706 1.413663 2.836691 1.418937 0.000000 4.143366 7.581569 4.567699 5.223595 6.911222 4.761548 11.187814 7.108399 5.968444 7.721140 9.049508 6.722298 9.877972 2.407217 2.835186 1.410602 1.422194 2.444998 0.000000 6.197955 9.781699 6.907108 6.853693 8.722450 6.819900 12.843626 9.272926 8.184269 9.616423 10.930478 8.798843 11.514098 4.315566 3.858941 3.854772 1.517634 2.554649 2.551146 0.000000 6.491005 1.485886 6.600607 7.384395 2.745682 4.781599 8.086404 4.451166 3.778928 5.041841 6.045768 2.435106 7.016836 7.459620 8.388006 7.574296 9.465470 9.343912 8.628555 10.690907 0.000000 2.950216 4.029756 2.755360 3.203514 4.325172 2.907164 5.201337 1.107059 2.166301 2.183393 2.826291 3.467423 4.242988 4.809931 5.702634 5.510904 7.598346 7.061699 6.906648 9.112157 5.410261 0.000000 4.316647 2.843961 4.162291 4.712527 3.659632 3.504086 5.121118 1.108112 2.170218 2.189555 2.753371 2.718055 4.215631 6.038646 6.966333 6.598794 8.736136 8.277333 7.971565 10.217571 4.041871 1.776613 0.000000 3.033500 2.482555 2.683177 4.236384 3.281554 2.108280 7.217045 2.180084 1.102217 3.547580 4.732579 2.153814 6.074764 4.312174 5.507254 4.478597 6.775995 6.629540 5.811251 8.196710 3.948618 2.423486 2.488003 0.000000 4.472276 3.706274 5.207338 4.325624 2.763524 3.371269 4.160490 2.194655 2.849869 1.108914 2.181782 2.803595 2.810369 5.935160 6.408107 6.840027 8.444044 7.694126 8.051323 9.864548 4.438285 3.105432 2.593237 3.867389 0.000000 3.255823 4.731494 4.187778 2.669818 3.737555 2.882322 4.157727 2.180904 2.917880 1.108354 2.170774 3.630396 2.782874 4.793876 5.135769 5.902722 7.390215 6.502740 7.114795 8.847939 5.775027 2.493331 3.099770 3.865491 1.785165 0.000000 4.839650 5.710062 5.056359 4.165396 5.585235 4.858095 2.713548 2.782067 4.284457 2.192036 1.106399 5.113681 2.162033 6.650875 7.137255 7.655768 9.393952 8.549876 8.979418 10.894052 6.775212 2.602819 3.043776 4.871410 3.103003 2.536994 0.000000 5.726033 4.899889 5.930309 5.371773 4.982924 5.160275 2.703055 2.794677 4.239753 2.183118 1.111784 4.564788 2.177598 7.511085 8.094049 8.397920 10.238660 9.480507 9.735663 11.729415 5.683869 3.197005 2.534303 4.877805 2.527871 3.090687 1.779900 0.000000 2.391587 3.930349 3.623823 2.913424 2.477510 1.037478 6.603508 2.935532 2.120010 2.952186 4.463113 2.577601 5.171214 3.213161 3.740206 4.065872 5.527134 4.909095 5.157053 6.926584 4.940312 3.404850 3.875003 2.993803 2.972051 2.519161 4.853781 5.097115 0.000000 6.284310 6.064044 7.084273 5.525081 5.106888 5.632016 2.185119 4.201416 5.262275 2.745452 2.175996 5.305185 1.119553 7.762674 7.934157 8.878765 10.222099 9.233977 10.046007 11.617157 6.581399 4.752745 4.434305 6.226123 2.521676 3.029270 3.081940 2.565246 5.090919 0.000000 5.583321 6.795971 6.424698 4.463748 5.812206 5.467914 2.101633 4.237029 5.375215 2.832092 2.168099 5.872529 1.106919 7.049416 7.088540 8.287230 9.505994 8.413074 9.431459 10.907531 7.608035 4.398559 4.757759 6.279208 3.199680 2.590886 2.471015 3.084813 4.985183 1.786044 0.000000 2.924764 7.444160 4.351412 2.558787 6.077069 3.891338 8.267475 5.737159 5.274584 5.588545 6.662942 6.171860 7.013074 2.171609 1.094872 3.455039 3.469064 2.199742 3.929396 4.752508 8.544620 5.534843 6.835959 5.750900 6.006251 4.600344 6.589588 7.628660 3.660031 7.242562 6.278180 0.000000 2.947536 5.882107 2.788427 4.451902 5.754685 3.461335 9.973171 5.441035 4.297895 6.373560 7.655645 5.224475 8.729456 2.176544 3.456759 1.094319 3.467972 3.930655 2.193499 4.743248 7.082663 5.187879 6.165524 3.880142 6.791826 6.004614 7.547402 8.188264 4.224934 8.964590 8.474930 4.343574 0.000000 7.824488 8.291147 8.442868 6.732574 7.613752 7.658407 1.024191 5.940020 7.285952 4.669590 3.402208 7.632423 2.120104 9.389355 9.462540 10.594231 11.887875 10.789243 11.780684 13.293508 8.918381 6.097846 6.093741 8.110877 4.888318 4.806499 3.607923 3.700987 7.233589 2.609986 2.393542 8.634273 10.699225 0.000000 7.694819 7.306657 8.073252 6.899896 7.049492 7.329491 1.025169 5.212447 6.643508 4.189635 2.758883 6.897088 2.111143 9.410479 9.725449 10.475266 12.057987 11.102503 11.754850 13.518395 7.881264 5.458050 5.076489 7.364085 4.374576 4.705266 3.086648 2.543801 7.054896 2.549831 2.991609 9.039745 10.410615 1.698816 0.000000 4.995446 9.188576 6.169756 5.031778 7.756995 5.785528 10.745228 8.018172 7.258621 7.980766 9.148088 7.970124 9.466318 3.404309 2.171261 3.932407 2.178890 1.095744 3.439232 2.760244 10.162398 7.855446 9.082612 7.583740 8.267517 7.034972 9.110598 10.084111 5.600932 9.597107 8.712953 2.530502 5.026296 11.060804 11.524885 0.000000 5.003341 7.975128 5.178620 6.206843 7.508966 5.503754 12.102436 7.804669 6.580351 8.545664 9.890183 7.261084 10.796177 3.403819 3.931295 2.168930 2.181341 3.438577 1.096136 2.751931 8.969241 7.608777 8.584887 6.280500 8.853175 8.020845 9.819865 10.509475 5.985257 10.953050 10.404484 5.025394 2.522724 12.734337 12.624515 4.345600 0.000000 6.682182 10.286051 7.161301 7.432493 9.431838 7.417631 13.535102 9.800580 8.705304 10.272192 11.562764 9.393131 12.236075 4.833659 4.572748 4.148711 2.179146 3.371228 2.779105 1.104678 11.239988 9.560278 10.708219 8.589733 10.583754 9.541275 11.456790 12.334439 7.649507 12.398041 11.649769 5.514677 4.888371 14.022749 14.193147 3.661397 2.630287 0.000000 6.668898 9.733614 7.424632 7.418170 8.615264 7.008638 13.231341 9.554117 8.353630 9.890680 11.277951 8.785246 11.852108 4.812933 4.427748 4.271893 2.173605 3.187533 2.973337 1.106956 10.513147 9.511296 10.460986 8.384813 10.022905 9.173118 11.340464 12.032886 7.064340 11.856714 11.295223 5.319382 5.085353 13.688674 13.870107 3.371405 3.000453 1.778966 0.000000 6.686740 10.526234 7.522972 7.103261 9.309750 7.402567 13.034841 9.811355 8.823751 10.013645 11.270650 9.460954 11.730469 4.837517 4.083150 4.639994 2.180669 2.675968 3.460784 1.103028 11.438410 9.631933 10.806413 8.928868 10.271465 9.162195 11.218620 12.134751 7.400034 11.842070 11.039911 4.793748 5.610540 13.408893 13.768593 2.432543 3.802842 1.786845 1.782579 0.000000 7.200115 2.059298 7.091514 8.155786 3.808468 5.594191 8.629227 5.019822 4.455826 5.764598 6.620842 3.310049 7.678514 8.218721 9.237497 8.231437 10.236701 10.194050 9.301923 11.456942 1.098479 5.892167 4.418865 4.410049 5.255003 6.582232 7.283884 6.118800 5.874207 7.302825 8.348920 9.436293 7.625618 9.504104 8.323423 11.058423 9.560463 11.935559 11.286181 12.253210 0.000000 6.655881 2.131581 6.880645 7.640534 2.749008 4.877786 8.868014 5.103928 4.158772 5.650378 6.805636 2.739722 7.704004 7.360237 8.240703 7.372948 9.098596 9.064138 8.291948 10.225712 1.102565 6.046337 4.876026 4.325010 4.997598 6.234062 7.545406 6.564080 4.981715 7.209989 8.195840 8.479176 6.931578 9.655487 8.736733 9.864490 8.573523 10.790042 9.946097 10.991756 1.816791 0.000000 6.817548 2.134752 7.086933 7.492966 2.715192 5.088639 7.470820 4.505433 4.110102 4.775080 5.650545 2.717651 6.443975 7.879692 8.686718 8.164721 9.959247 9.696556 9.236251 11.206627 1.102779 5.555259 4.080696 4.515247 4.004052 5.560294 6.504164 5.239362 5.055060 5.885974 7.099892 8.712834 7.773384 8.249230 7.223064 10.440311 9.671436 11.830136 11.038183 11.880408 1.817779 1.798633 0.000000 C14H22N2O4S 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 0 292.2257999999998 AuxInfo=1/0/N:20,21,10,11,8,18,19,15,16,13,17,14,9,12,7,6,5,3,4,2,1/E:(6,7)(8,9)(18,19)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:43SOO1O1O1NNCCCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;;s6s8;s8;s10;s2s5s9;s7s11;s1;s14;s14;;s15s17;s16s17;s17;s2;s8;s8;s9;s10;s10;s11;s11;s6;s13;s13;s15;s16;s7;s7;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3676604 0.1322663 0.1088370 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= 15225 NPrTT= 75972 LenC2= 12485 LenP2D= 37721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.49D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 246 246 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1352.90045747938 -1352.08883374638 0.811623733008 -1353.22148735400 -1.132653607622 -1353.49437732674 -0.272889972744 -1353.60059308233 -0.106215755592 -1353.66405974052 -0.063466658189 -1353.67449132113 -0.010431580609 -1353.67862511021 -0.004133789083 -1353.67921496564 -0.000589855430 -1353.67931045515 -0.000095489509 -1353.67931920884 -0.000008753691 -1353.67936574718 -0.000046538336 -1353.67936693817 -0.000001190989 -1353.67936605501 0.000000883161 -1353.67936812471 -0.000002069703 -1353.67936882850 -0.000000703786 -1353.67936883989 -0.000000011391 -1353.67936884008 -0.000000000187 -1353.67936884022 -0.000000000147 -1353.67936884028 -0.000000000057 -1353.67936884 20 1.347986029504e+03 -6.868443061890e+03 2.320586880483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.38D+02 6.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.02D+02 3.23D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.36D-01 9.54D-02. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.22D-04 1.30D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.60D-08 1.08D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.70D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.62D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.041 -0.012 195.120 17.559 18.077 161.206 379.902 -11.573 379.032 35.823 70.977 359.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4779.900S 2017-10-25T21:02:11.000+02:00 -88.30286 -18.82081 -18.77384 -18.76329 -18.76322 -14.03308 -13.96093 -10.04098 -9.96114 -9.96041 -9.95982 -9.94214 -9.93670 -9.93620 -9.92872 -9.92863 -9.90882 -9.90847 -9.90024 -9.88575 -9.88043 -7.89356 -5.91319 -5.91212 -5.91066 -1.02199 -0.97506 -0.94416 -0.87804 -0.83968 -0.80939 -0.78597 -0.73729 -0.72078 -0.70279 -0.69219 -0.66695 -0.64963 -0.61912 -0.59598 -0.57640 -0.55231 -0.53995 -0.51935 -0.51007 -0.50015 -0.47198 -0.44847 -0.44319 -0.43849 -0.43151 -0.42950 -0.42301 -0.41295 -0.40753 -0.40559 -0.40150 -0.39702 -0.39125 -0.38885 -0.38323 -0.37341 -0.35946 -0.35745 -0.34396 -0.34150 -0.33759 -0.32754 -0.32406 -0.31357 -0.30430 -0.29357 -0.28451 -0.27708 -0.26872 -0.26262 -0.25194 -0.25028 -0.24500 -0.24172 -0.23830 -0.23649 -0.21570 -0.16284 -0.08487 -0.07589 -0.06227 -0.05579 -0.01464 -0.00325 0.01350 0.03468 0.05871 0.07449 0.07615 0.08231 0.08759 0.09803 0.10160 0.10915 0.12138 0.12570 0.13470 0.13670 0.13762 0.14087 0.14377 0.14977 0.15494 0.15882 0.15958 0.16436 0.16630 0.16958 0.17489 0.17853 0.18506 0.18783 0.19816 0.20606 0.21023 0.21751 0.22726 0.22798 0.23248 0.23498 0.24695 0.24964 0.25040 0.26060 0.26496 0.27420 0.28706 0.29407 0.30148 0.30924 0.31388 0.31697 0.31951 0.32115 0.33513 0.33629 0.34048 0.34662 0.35072 0.36376 0.36704 0.37468 0.37854 0.38709 0.38882 0.39944 0.40095 0.40935 0.41280 0.41463 0.42938 0.43992 0.44651 0.45969 0.47220 0.47713 0.47862 0.49490 0.49827 0.50937 0.51342 0.52538 0.53105 0.56665 0.57247 0.59061 0.60185 0.60328 0.61140 0.61700 0.63833 0.64864 0.67219 0.67862 0.70991 0.71972 0.72232 0.72694 0.74700 0.76540 0.77986 0.78513 0.80459 0.81969 0.82163 0.82983 0.83949 0.85362 0.86530 0.87791 0.88374 0.88758 0.91152 0.94044 0.95172 0.95742 0.97399 0.97670 0.98739 0.99363 1.00359 1.01562 1.02563 1.03355 1.03844 1.05361 1.05704 1.06758 1.07655 1.08604 1.10189 1.10383 1.12434 1.15893 1.16359 1.17846 1.19806 1.20714 1.23372 1.25659 1.26476 1.31495 1.33368 1.39351 1.40757 1.43329 1.45551 1.49563 1.61308 1.67049 1.74886 5.05723 5.12985 5.20810 7.38874 22.27395 22.40941 22.49548 22.50857 22.52689 22.55085 22.59404 22.60424 22.62725 22.63605 22.67015 22.68022 22.68968 22.75815 31.45933 31.47850 41.44057 41.45378 41.49425 41.54544 191.63382 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 S O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.915859 -0.258359 -0.534808 -0.529967 -0.241372 -0.557209 -0.571361 -0.414820 -0.200347 -0.383597 -0.345671 0.229672 -0.398884 0.003617 -0.262557 -0.237403 0.453850 -0.383342 -0.342274 -0.799468 -0.502499 0.264053 0.220115 0.304356 0.211438 0.217788 0.228612 0.173433 0.334836 0.175770 0.215596 0.288985 0.277790 0.272447 0.256465 0.244527 0.242891 0.233793 0.241393 0.229539 0.237996 0.246441 0.242677 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 S O O O O N N C C C C C C C C C C C C C C 0.915859 -0.258359 -0.534808 -0.529967 -0.241372 -0.222373 -0.042449 0.069348 0.104009 0.045629 0.056374 0.229672 -0.007517 0.003617 0.026428 0.040387 0.453850 -0.138814 -0.099383 -0.094744 0.224614 0.00000 -6.55327244e-01 1.43917383e+00 -1.32256859e+00 2.66040869e+02 -1.23703478e-02 1.95119550e+02 1.75586453e+01 1.80765541e+01 1.61205961e+02 -14.3216 -5.8941 -0.0015 -0.0014 -0.0012 2.8316 9.3971 21.5603 28.3650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0426 21.4225 28.3506 30.5394 32.9195 38.1545 50.0703 59.1863 77.5974 91.4007 97.1117 104.7924 129.3756 133.0643 144.9425 168.2804 179.6075 189.1965 223.3631 225.4163 244.1985 253.6016 283.4902 302.3863 314.1622 349.3246 358.1922 375.9754 391.7633 407.5041 433.3654 443.6457 485.3633 514.9598 570.9208 587.6097 596.7468 621.9822 646.3719 708.3644 729.2428 742.2648 757.9119 776.9306 796.2571 805.1726 827.0502 848.5565 848.9226 871.8227 912.8051 932.9732 962.1768 964.5526 966.7147 982.5562 988.8272 997.3412 1043.3151 1049.7551 1051.7331 1055.1888 1080.9380 1087.3638 1112.9778 1114.2507 1118.7048 1134.0304 1143.9206 1149.9820 1184.7385 1202.8282 1218.2061 1228.9226 1256.3451 1268.4699 1290.7228 1294.2680 1296.9338 1299.5489 1337.7867 1364.8541 1376.1986 1382.1558 1389.5629 1391.9055 1400.3678 1422.3161 1452.3811 1462.1854 1462.9002 1466.1489 1470.5895 1473.8331 1475.3688 1480.6946 1492.9190 1595.4706 1597.9252 1630.8606 1637.0233 2857.4525 2955.7214 2968.7312 2981.3403 2986.5640 3007.7885 3014.3208 3018.2641 3044.2620 3057.6936 3062.4040 3068.4301 3092.9631 3111.2355 3136.2151 3138.7556 3154.7444 3161.3375 3167.4275 3384.1104 3455.2553 3583.8195 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