Gaussian 09 GINC-KIMIK2024 CBGUSER 000249187 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.1644999999998 0 1 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18554.inp" -scrdir="/scratch/" chk=000249187.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249187 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 20 21 21 22 23 23 23 25 25 25 26 26 26 15 16 13 19 14 20 17 22 18 19 20 22 24 11 16 18 21 18 24 33 14 15 27 16 28 17 29 30 31 32 23 25 24 34 26 35 36 37 38 39 40 41 42 43 1.4537 1.436 1.4288 1.3928 1.4475 1.3942 1.4517 1.3846 1.2102 1.2028 1.2038 1.207 1.206 1.3553 1.4948 1.4536 1.3017 1.4166 1.4357 1.03 1.5492 1.5504 1.122 1.5504 1.1179 1.5282 1.1151 1.125 1.1054 1.1099 1.4845 1.4842 1.4879 1.1013 1.4873 1.1015 1.1025 1.1058 1.1024 1.1035 1.1034 1.103 1.1018 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 14 17 11 11 16 10 18 18 24 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 13 13 17 1 1 1 10 10 14 4 4 4 15 15 31 5 5 10 2 2 6 3 3 7 11 11 24 4 4 8 19 19 19 35 35 36 9 9 12 20 20 20 38 38 39 22 22 22 41 41 42 1 2 3 4 10 10 10 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 19 20 22 16 18 18 21 24 33 33 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 10 14 30 14 30 30 15 31 32 31 32 32 10 12 12 6 23 23 7 25 25 24 34 34 8 26 26 35 36 37 36 37 37 12 21 21 38 39 40 39 40 40 41 42 43 42 43 43 111.8101 123.9368 118.0871 118.3061 117.5255 123.3622 117.3642 120.0915 124.0784 117.0591 118.6946 115.7188 115.924 99.6516 104.4827 110.323 110.8065 108.6069 103.8676 110.3696 104.4377 113.3625 115.5325 103.2188 111.0859 102.168 115.5815 113.1854 110.5138 108.8072 106.6393 104.6128 114.5949 107.6718 113.952 107.2564 102.9462 110.8566 112.0916 113.3187 109.8544 122.1244 122.9609 114.7834 122.0573 107.3587 130.5748 121.3075 107.9565 130.7356 124.921 118.6324 116.4314 122.321 108.31 129.3525 111.1773 112.8646 110.0551 108.4159 107.2154 106.8647 119.3273 128.0765 112.5764 110.951 110.6912 112.7556 107.0315 107.7657 107.3972 110.4185 112.6407 110.8855 107.3847 107.147 108.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 19 19 19 13 13 20 20 20 14 14 22 22 22 17 17 16 18 11 11 11 18 18 18 11 11 16 16 10 10 24 24 33 33 18 18 33 33 2 2 2 15 15 15 27 27 27 2 2 2 14 14 14 27 27 27 3 3 3 13 13 13 28 28 28 1 1 1 13 13 13 29 29 29 2 2 2 6 6 6 3 3 3 7 7 7 11 11 34 34 4 4 4 8 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 15 15 15 16 16 16 13 13 13 19 19 14 14 14 20 20 17 17 17 22 22 11 11 16 16 16 16 16 16 18 18 18 18 21 21 18 18 18 18 24 24 24 24 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 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 13 17 29 10 14 30 14 15 27 6 23 13 16 28 7 25 15 31 32 8 26 21 21 1 14 30 1 14 30 5 12 5 12 24 34 5 10 5 10 9 21 9 21 3 16 28 3 16 28 3 16 28 1 17 29 1 17 29 1 17 29 1 10 30 1 10 30 1 10 30 4 31 32 4 31 32 4 31 32 35 36 37 35 36 37 38 39 40 38 39 40 9 12 9 12 41 42 43 41 42 43 28.4643 -96.0039 146.1334 109.4721 -14.6302 -135.6808 -44.8025 78.0706 -163.0287 -11.221 169.7713 99.5096 -149.7525 -25.3335 -2.1915 178.0115 100.6276 -140.9809 -23.561 6.4606 -174.8929 167.3899 2.8727 -89.0365 30.2099 158.1198 76.4239 -164.3298 -36.4198 -178.575 -2.6262 16.8845 -167.1667 -3.7229 177.7509 179.3058 3.395 -5.477 178.6121 177.5109 -3.9769 2.3667 -179.1211 -98.9284 150.7174 24.1305 132.3461 21.9919 -104.5949 13.2098 -97.1444 136.2687 -158.8912 -37.4131 91.4668 -30.2898 91.1883 -139.9319 88.5189 -150.003 -21.1231 -119.4034 120.1428 -4.5131 -5.6419 -126.0957 109.2484 119.5823 -0.8715 -125.5274 -72.1738 175.538 50.5011 170.6773 58.3892 -66.6477 40.4991 -71.789 163.1741 138.1171 16.0405 -103.242 -40.7758 -162.8523 77.8651 122.8267 -118.4964 1.8356 -56.9444 61.7325 -177.9355 -177.5099 4.1379 1.0455 -177.3067 110.7106 -9.3361 -130.685 -70.7686 169.1847 47.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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= 18145 NPrTT= 94125 LenC2= 15665 LenP2D= 48607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.53D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00105 0.00332 0.00520 0.00632 0.00869 0.00923 0.00992 0.01134 0.01219 0.01347 0.01402 0.01491 0.01594 0.01737 0.01994 0.02152 0.02744 0.02852 0.03543 0.03750 0.04062 0.04151 0.04289 0.04350 0.04568 0.04623 0.04882 0.05209 0.05649 0.06042 0.06129 0.06276 0.06611 0.06982 0.07248 0.07325 0.07435 0.07584 0.07711 0.07788 0.07974 0.08648 0.09002 0.11349 0.11990 0.13453 0.13875 0.15283 0.15831 0.15987 0.16000 0.16004 0.16009 0.16030 0.16043 0.16460 0.16477 0.16570 0.18530 0.18966 0.21054 0.21721 0.22377 0.23322 0.23913 0.24234 0.24658 0.24912 0.24953 0.24999 0.25015 0.25019 0.25163 0.25395 0.25941 0.26869 0.28251 0.29057 0.30332 0.31149 0.31396 0.31797 0.31859 0.32087 0.32284 0.32553 0.32872 0.33075 0.33222 0.33314 0.33317 0.33383 0.33416 0.33457 0.33467 0.33471 0.33553 0.33688 0.33915 0.34022 0.34210 0.34704 0.36322 0.36778 0.37664 0.38229 0.39107 0.40507 0.41619 0.42803 0.43409 0.45739 0.47255 0.49733 0.52568 0.54674 0.64394 0.86076 0.99820 1.01291 1.02249 1.03106 RFO step: Lambda=-5.52400850D-08. 1 2 0.00082851 0.00000072 0.00000068 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.81383 2.80851 2.78752 2.67158 2.80813 2.66030 2.81544 2.65092 2.37065 2.35747 2.36201 2.36215 2.37965 2.61060 2.79161 2.69752 2.49105 2.65181 2.68025 1.93822 2.93166 2.94090 2.08582 2.91796 2.07951 2.90273 2.08444 2.07857 2.08009 2.07904 2.84618 2.85505 2.79162 2.06343 2.85621 2.07888 2.08073 2.08969 2.08570 2.08605 2.07662 2.08891 2.08093 2.07871 1.90034 2.10799 2.03425 2.05494 2.05348 2.17685 2.04544 2.07114 2.21095 2.02157 2.04909 2.03387 2.07394 1.78013 1.82676 1.87434 1.85960 1.93993 1.86417 1.92483 1.80522 1.95820 1.96670 1.75773 1.95201 1.83236 2.07278 1.93904 1.89315 1.94526 1.86568 1.83946 1.97974 1.86586 1.96388 1.86716 1.83073 1.93115 1.93768 1.97201 1.91933 2.14967 2.15863 1.97454 2.15013 1.91664 2.21632 2.14495 1.93208 2.20616 2.17247 2.04155 2.06898 2.15938 1.92206 2.20173 1.92071 1.94392 1.87780 1.93445 1.89866 1.88656 2.13177 2.19214 1.95911 1.90915 1.90601 1.94572 1.87080 1.91664 1.91396 1.90205 1.93738 1.91551 1.88216 1.89490 1.93085 0.61370 -1.60483 2.62887 1.85693 -0.31538 -2.40844 -0.83634 1.37521 -2.87122 -0.24162 2.88627 1.54219 -2.78360 -0.64102 -0.04402 3.09782 1.70419 -2.51970 -0.45068 0.09675 -3.03799 3.01958 0.01252 -1.65525 0.45149 2.62640 1.36208 -2.81436 -0.63945 -3.13496 -0.02061 0.14060 -3.02823 -0.02548 3.13752 -3.12335 0.04563 -0.04394 3.12504 3.10475 -0.05593 0.02620 -3.13448 -1.46129 2.82736 0.70308 2.49272 0.49818 -1.62610 0.52078 -1.47376 2.68514 -2.98459 -0.84840 1.36481 -0.67811 1.45808 -2.61190 1.30427 -2.84272 -0.62951 -2.17453 1.95757 -0.16336 -0.12613 -2.27721 1.88504 1.99244 -0.15864 -2.27958 -1.15851 3.13665 0.97092 3.08890 1.10087 -1.06485 0.85412 -1.13391 2.98354 2.74609 0.59357 -1.47100 -0.40986 -2.56238 1.65624 2.12751 -2.11326 0.00438 -1.01383 1.02859 -3.13696 -3.11708 0.04440 0.00279 -3.11892 1.44510 -0.62530 -2.76515 -1.68944 2.52335 0.38349 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00004 -0.00001 -0.00004 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00038 0.00026 0.00055 0.00063 0.00051 0.00000 0.00013 -0.00028 -0.00015 -0.00002 0.00005 -0.00003 -0.00017 0.00008 -0.00006 0.00018 0.00011 0.00006 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00007 0.00001 -0.00001 0.00004 0.00009 0.00014 0.00009 -0.00001 0.00004 -0.00002 0.00007 0.00012 0.00007 -0.00005 -0.00012 0.00000 -0.00001 -0.00009 0.00003 -0.00006 -0.00013 -0.00001 -0.00002 -0.00002 0.00003 -0.00008 -0.00007 -0.00003 -0.00001 -0.00001 0.00004 -0.00096 -0.00102 -0.00105 -0.00114 -0.00120 -0.00123 -0.00216 -0.00215 -0.00199 -0.00197 -0.00197 -0.00181 -0.00008 -0.00001 -0.00015 -0.00008 0.00232 0.00231 0.00209 0.00208 0.00206 0.00185 -0.00001 -0.00013 0.00015 0.00004 0.00000 0.00021 0.00001 0.00030 0.00004 0.00004 -0.00009 -0.00006 0.00004 -0.00006 0.00012 -0.00003 0.00005 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00023 -0.00006 -0.00009 0.00004 0.00002 -0.00002 0.00002 0.00005 0.00005 -0.00007 -0.00008 0.00010 0.00001 -0.00001 0.00003 -0.00004 0.00010 -0.00001 0.00002 -0.00009 0.00003 -0.00005 -0.00005 0.00004 0.00009 0.00010 -0.00008 -0.00009 0.00005 0.00005 0.00013 -0.00003 -0.00008 -0.00011 -0.00007 0.00006 0.00005 -0.00001 0.00003 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00000 -0.00011 0.00011 -0.00003 -0.00006 0.00010 -0.00006 -0.00009 0.00015 -0.00003 0.00006 -0.00013 0.00000 0.00001 0.00009 -0.00005 0.00006 -0.00001 -0.00003 0.00005 -0.00007 -0.00001 -0.00010 0.00016 -0.00020 0.00006 0.00009 0.00000 -0.00018 0.00021 0.00001 -0.00010 -0.00006 0.00012 0.00009 0.00012 -0.00057 -0.00057 -0.00056 0.00043 0.00023 0.00026 0.00019 0.00013 0.00045 0.00072 -0.00036 -0.00038 -0.00039 0.00000 0.00007 0.00029 -0.00004 0.00010 0.00017 -0.00004 0.00041 0.00048 0.00027 0.00026 0.00018 -0.00008 -0.00016 0.00007 0.00004 -0.00046 -0.00038 -0.00003 0.00005 0.00039 0.00040 -0.00006 -0.00004 0.00021 0.00023 0.00033 0.00015 0.00017 0.00027 0.00018 0.00020 0.00031 -0.00007 0.00000 -0.00012 -0.00012 -0.00004 -0.00017 -0.00011 -0.00003 -0.00016 -0.00023 -0.00030 -0.00010 -0.00016 -0.00023 -0.00003 -0.00021 -0.00029 -0.00008 0.00000 -0.00003 0.00003 -0.00005 -0.00008 -0.00001 0.00007 0.00004 0.00010 -0.00115 -0.00118 -0.00124 -0.00136 -0.00138 -0.00145 -0.00271 -0.00271 -0.00252 -0.00243 -0.00242 -0.00224 -0.00022 -0.00024 -0.00019 -0.00020 0.00178 0.00186 0.00149 0.00184 0.00193 0.00155 2.81382 2.80839 2.78767 2.67162 2.80813 2.66051 2.81545 2.65122 2.37069 2.35751 2.36192 2.36210 2.37969 2.61054 2.79172 2.69750 2.49110 2.65176 2.68026 1.93822 2.93169 2.94090 2.08580 2.91801 2.07949 2.90276 2.08443 2.07854 2.08007 2.07904 2.84620 2.85507 2.79157 2.06342 2.85614 2.07889 2.08071 2.08969 2.08573 2.08602 2.07661 2.08898 2.08088 2.07871 1.90036 2.10776 2.03419 2.05485 2.05352 2.17687 2.04543 2.07117 2.21100 2.02162 2.04902 2.03378 2.07403 1.78013 1.82675 1.87436 1.85957 1.94004 1.86415 1.92484 1.80512 1.95823 1.96665 1.75769 1.95205 1.83245 2.07288 1.93896 1.89305 1.94530 1.86573 1.83960 1.97971 1.86578 1.96377 1.86710 1.83079 1.93120 1.93767 1.97204 1.91927 2.14969 2.15864 1.97451 2.15010 1.91670 2.21628 2.14494 1.93196 2.20628 2.17243 2.04148 2.06908 2.15932 1.92197 2.20188 1.92067 1.94398 1.87767 1.93445 1.89867 1.88665 2.13171 2.19220 1.95910 1.90912 1.90606 1.94565 1.87080 1.91654 1.91412 1.90185 1.93744 1.91560 1.88216 1.89471 1.93106 0.61371 -1.60493 2.62881 1.85705 -0.31529 -2.40832 -0.83691 1.37464 -2.87178 -0.24120 2.88649 1.54244 -2.78341 -0.64088 -0.04357 3.09854 1.70383 -2.52007 -0.45107 0.09675 -3.03793 3.01988 0.01248 -1.65515 0.45166 2.62636 1.36249 -2.81388 -0.63918 -3.13470 -0.02042 0.14052 -3.02839 -0.02541 3.13756 -3.12382 0.04525 -0.04397 3.12510 3.10514 -0.05553 0.02615 -3.13452 -1.46108 2.82758 0.70340 2.49287 0.49835 -1.62583 0.52096 -1.47356 2.68545 -2.98466 -0.84840 1.36469 -0.67823 1.45803 -2.61206 1.30417 -2.84275 -0.62966 -2.17476 1.95727 -0.16346 -0.12629 -2.27744 1.88501 1.99222 -0.15893 -2.27966 -1.15851 3.13661 0.97095 3.08886 1.10080 -1.06487 0.85419 -1.13387 2.98365 2.74494 0.59240 -1.47224 -0.41122 -2.56376 1.65479 2.12479 -2.11597 0.00186 -1.01626 1.02617 -3.13919 -3.11730 0.04416 0.00261 -3.11912 1.44687 -0.62344 -2.76367 -1.68760 2.52528 0.38505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.004332 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.735624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 20 21 21 22 23 23 23 25 25 25 26 26 26 15 16 13 19 14 20 17 22 18 19 20 22 24 11 16 18 21 18 24 33 14 15 27 16 28 17 29 30 31 32 23 25 24 34 26 35 36 37 38 39 40 41 42 43 1.489 1.4862 1.4751 1.4137 1.486 1.4078 1.4899 1.4028 1.2545 1.2475 1.2499 1.25 1.2593 1.3815 1.4773 1.4275 1.3182 1.4033 1.4183 1.0257 1.5514 1.5563 1.1038 1.5441 1.1004 1.5361 1.103 1.0999 1.1007 1.1002 1.5061 1.5108 1.4773 1.0919 1.5114 1.1001 1.1011 1.1058 1.1037 1.1039 1.0989 1.1054 1.1012 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 14 17 11 11 16 10 18 18 24 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 13 13 17 1 1 1 10 10 14 4 4 4 15 15 31 5 5 10 2 2 6 3 3 7 11 11 24 4 4 8 19 19 19 35 35 36 9 9 12 20 20 20 38 38 39 22 22 22 41 41 42 1 2 3 4 10 10 10 11 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 16 19 20 22 16 18 18 21 24 33 33 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 10 14 30 14 30 30 15 31 32 31 32 32 10 12 12 6 23 23 7 25 25 24 34 34 8 26 26 35 36 37 36 37 37 12 21 21 38 39 40 39 40 40 41 42 43 42 43 43 108.8817 120.779 116.5539 117.7393 117.6556 124.7245 117.1953 118.6677 126.678 115.8274 117.4045 116.5319 118.8278 101.9937 104.6654 107.3915 106.5475 111.15 106.8089 110.2844 103.4312 112.1966 112.6833 100.7107 111.8419 104.9864 118.7615 111.0988 108.4694 111.455 106.8958 105.3935 113.4307 106.9058 112.522 106.9805 104.8931 110.647 111.0208 112.9877 109.9697 123.1672 123.6804 113.1328 123.1932 109.8156 126.9859 122.8963 110.6998 126.4039 124.4731 116.9719 118.544 123.7231 110.1257 126.1499 110.0483 111.3782 107.59 110.8357 108.7852 108.092 122.1412 125.6002 112.2485 109.3861 109.206 111.4815 107.1892 109.8154 109.6621 108.9794 111.0038 109.7507 107.8398 108.5695 110.6294 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 19 19 19 13 13 20 20 20 14 14 22 22 22 17 17 16 18 11 11 11 18 18 18 11 11 16 16 10 10 24 24 33 33 18 18 33 33 2 2 2 15 15 15 27 27 27 2 2 2 14 14 14 27 27 27 3 3 3 13 13 13 28 28 28 1 1 1 13 13 13 29 29 29 2 2 2 6 6 6 3 3 3 7 7 7 11 11 34 34 4 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 15 15 15 16 16 16 13 13 13 19 19 14 14 14 20 20 17 17 17 22 22 11 11 16 16 16 16 16 16 18 18 18 18 21 21 18 18 18 18 24 24 24 24 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 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 13 17 29 10 14 30 14 15 27 6 23 13 16 28 7 25 15 31 32 8 26 21 21 1 14 30 1 14 30 5 12 5 12 24 34 5 10 5 10 9 21 9 21 3 16 28 3 16 28 3 16 28 1 17 29 1 17 29 1 17 29 1 10 30 1 10 30 1 10 30 4 31 32 4 31 32 4 31 32 35 36 37 35 36 37 38 39 40 38 39 40 9 12 9 12 41 42 43 41 42 35.1626 -91.9499 150.6234 106.3942 -18.07 -137.9934 -47.9185 78.7939 -164.5087 -13.8439 165.3709 88.3609 -159.4887 -36.7277 -2.522 177.492 97.6429 -144.368 -25.8219 5.5433 -174.0642 173.0094 0.7176 -94.8388 25.8685 150.4818 78.0417 -161.251 -36.6377 -179.6202 -1.1806 8.0556 -173.5047 -1.4601 179.7666 -178.9549 2.6147 -2.5178 179.0518 177.8889 -3.2048 1.5014 -179.5924 -83.7258 161.9956 40.2832 142.8223 28.5437 -93.1687 29.8383 -84.4403 153.8473 -171.0044 -48.6098 78.198 -38.8531 83.5416 -149.6506 74.7294 -162.8759 -36.0681 -124.5916 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.1644999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13235 0.85934 0.94649 0.89555 1.01120 1.31044 1.11397 0.17655 0.46169 0.29289 1.13230 0.85934 0.94427 0.87849 1.21867 1.24812 0.99231 0.40822 0.40384 0.15731 1.13237 0.85926 0.94877 0.89620 1.18732 1.03854 1.21337 0.37689 0.23254 0.39652 1.13235 0.85931 0.94959 0.87795 1.19403 1.07304 1.17513 0.38554 0.24271 0.36033 1.13244 0.85924 0.97238 0.83392 1.08567 1.21982 1.11024 0.36475 0.38198 0.25039 1.13244 0.85919 0.97155 0.85391 1.06411 1.06246 1.29084 0.32108 0.24185 0.39975 1.13244 0.85922 0.97397 0.83385 1.10920 1.22971 1.07628 0.37092 0.39508 0.22132 1.13242 0.85925 0.96978 0.84017 1.09162 1.21232 1.11799 0.18979 0.41011 0.39221 1.13245 0.85922 0.97566 0.82604 1.02665 1.06736 1.31655 0.33247 0.21231 0.42970 1.15928 0.83091 0.83226 0.73097 1.11861 1.01670 0.91189 0.34120 0.22441 0.03883 1.15984 0.83013 0.90244 0.75985 0.86631 1.02401 1.00226 0.20271 0.07574 0.06931 1.15924 0.83099 0.83307 0.74450 1.11367 0.99278 0.99361 0.40831 0.16786 0.18012 1.17443 0.81394 0.74732 0.57602 0.89486 0.95602 0.71306 0.05050 0.20230 0.03432 1.17437 0.81396 0.74277 0.61208 0.92620 0.74329 0.90699 0.11548 -0.01752 0.08795 1.17445 0.81393 0.75099 0.54627 0.91719 0.87940 0.76026 0.13333 0.00479 0.07087 1.17448 0.81396 0.74953 0.62514 0.71727 0.82194 0.98512 0.00628 0.07884 0.17025 1.17435 0.81407 0.74574 0.65232 0.90393 0.80804 0.90162 0.17344 0.05206 0.13724 1.17444 0.81434 0.79827 0.09904 0.80119 0.84697 0.86562 0.12297 0.09876 0.07854 1.17459 0.81396 0.81653 0.19251 0.75823 0.82533 0.88674 0.11075 0.07116 0.04128 1.17460 0.81399 0.81519 0.18650 0.75130 0.86350 0.85541 0.11663 0.05304 0.06435 1.17432 0.81423 0.77119 0.51284 0.81979 0.84947 0.95211 0.18419 0.08883 0.18995 1.17459 0.81402 0.81530 0.18309 0.91136 0.79864 0.75904 0.03779 0.07892 0.11789 1.17413 0.81432 0.72512 0.72425 0.94806 0.93220 0.88312 0.22951 0.20448 0.15154 1.17452 0.81413 0.80119 0.20514 0.77170 0.87235 0.86810 0.13177 0.07717 0.10366 1.17413 0.81434 0.72649 0.71478 0.94427 0.89225 0.92706 0.22207 0.16573 0.20204 1.17414 0.81434 0.72756 0.70780 0.90032 0.92696 0.93393 0.17741 0.20087 0.21465 0.50487 0.21755 0.49224 0.15880 0.50983 0.23582 0.49727 0.19666 0.51337 0.25411 0.49865 0.20695 0.47841 0.16477 0.50441 0.23512 0.50401 0.25371 0.50439 0.23343 0.49934 0.23626 0.50289 0.24827 0.50188 0.24478 0.50412 0.22975 0.50230 0.24405 0.50544 0.23508 0.50398 0.25018 2.8976 -4.5437 1.6966 5.6497 -144.6701 -143.9615 -148.7686 12.5828 5.8409 -0.4851 1.1300 1.8386 -2.9686 12.5828 5.8409 -0.4851 -26.8983 -172.0405 147.5853 35.1413 -12.1883 3.2324 -8.3663 -3.4065 -4.3572 -28.7171 -2700.7420 -5349.9445 -2772.1206 -130.7781 -360.9222 181.5643 856.0685 -240.7862 552.7887 -1341.2786 -909.4050 -1272.5954 258.9533 -112.1764 -148.3422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.1644999999998 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744155 0.000000 3.482870 3.287191 0.000000 2.956134 4.556023 5.919044 0.000000 3.283728 6.579059 4.720933 5.367035 0.000000 4.322675 2.342232 4.136985 4.354888 6.590320 0.000000 5.165143 3.104977 2.335694 6.825125 6.690255 3.418041 0.000000 3.216345 5.718682 5.961891 2.340381 4.002678 4.930746 7.049164 0.000000 6.133540 8.239578 7.248336 6.356974 4.688594 6.803666 8.030477 4.119598 0.000000 2.448912 4.778021 3.446065 4.225734 2.360254 4.329851 4.868163 3.050957 4.076360 0.000000 3.283718 4.661228 3.899318 4.243583 3.631894 3.549179 4.642377 3.032237 3.632433 1.381472 0.000000 4.332935 7.077576 5.638526 5.414424 2.344235 6.273792 6.996637 3.339332 2.344726 2.362366 2.770147 0.000000 2.345301 1.475091 2.505692 3.895182 5.176368 2.873696 3.374360 4.781593 7.369900 3.602610 3.832692 5.921901 0.000000 2.434548 2.574311 1.485996 4.516429 4.278988 3.031124 2.765603 4.615512 6.354669 2.525996 2.801991 4.878205 1.551366 0.000000 1.489014 2.609909 3.697348 2.432262 4.711074 3.361477 4.798454 3.582184 6.836769 3.355717 3.676099 5.390859 1.556257 2.459910 0.000000 1.486202 3.790379 2.433016 4.054683 2.806232 4.077175 4.227198 3.699608 5.545528 1.477254 2.446473 3.715422 2.429790 1.544119 2.420385 0.000000 2.505703 3.197162 4.733361 1.489867 5.246743 2.922271 5.385369 2.806435 6.250409 3.592534 3.426371 5.284789 2.661179 3.291966 1.536061 3.256656 0.000000 3.153385 6.108547 4.502617 4.868422 1.254492 5.725607 6.152763 3.248922 3.655966 1.427469 2.488526 1.403279 4.827716 3.814938 4.372485 2.479403 4.614860 0.000000 4.504216 1.413738 3.927427 4.805586 7.084338 1.247520 3.042249 5.757244 7.898724 4.974991 4.456768 7.125969 2.511744 3.082700 3.374417 4.359258 3.356841 6.384694 0.000000 4.755946 3.469503 1.407769 6.893451 5.997115 4.189706 1.249921 7.010600 7.991954 4.525046 4.650253 6.651322 3.275816 2.461780 4.690955 3.717597 5.559469 5.660286 3.829449 0.000000 4.379758 5.863855 5.137251 4.851575 4.081039 4.423404 5.719579 3.143762 2.435943 2.322365 1.318209 2.404278 5.115470 4.113547 4.812053 3.652628 4.286891 2.827072 5.485743 5.800277 0.000000 3.217855 5.601423 6.343776 1.402806 4.709563 5.122353 7.443021 1.249998 5.347966 3.898971 3.987624 4.483463 4.735600 4.964919 3.301564 4.140722 2.476518 4.181105 5.777742 7.417780 4.299010 0.000000 5.937265 2.389709 4.912442 6.130814 8.527198 2.466887 3.444581 7.214417 9.219522 6.419052 5.847222 8.562683 3.777135 4.382630 4.754054 5.771269 4.744478 7.838965 1.506132 4.437863 6.810078 7.184769 0.000000 4.933268 7.095500 6.031319 5.470682 3.665797 5.841773 6.943311 3.331021 1.259255 2.817275 2.474759 1.418325 6.161415 5.127134 5.677713 4.287589 5.237151 2.521612 6.863123 6.842472 1.477259 4.579183 8.232117 0.000000 5.862331 4.791222 2.401668 8.249226 6.679874 5.686468 2.467054 8.296968 9.007085 5.604474 5.895321 7.558181 4.566519 3.782817 5.969065 4.787686 6.974642 6.537188 5.252780 1.510828 6.984472 8.726297 5.665425 7.881509 0.000000 4.299473 6.864553 7.649562 2.389852 5.482976 6.554618 8.879679 2.464942 6.213470 5.187419 5.414432 5.396856 5.987610 6.332432 4.463361 5.387791 3.784255 5.182538 7.137363 8.792429 5.604303 1.511440 8.497088 5.616567 10.049198 0.000000 2.656270 2.017640 2.518271 4.562121 5.401070 3.900993 3.709213 5.546663 8.184836 4.229957 4.709553 6.525981 1.103767 2.156079 2.149116 2.841822 3.530789 5.297508 3.326136 3.338399 6.014550 5.409856 4.350602 6.946674 4.357827 6.517638 0.000000 3.161788 2.761196 2.133761 4.683798 4.719972 2.349420 2.486494 4.579898 5.891712 2.585126 2.298589 4.788536 2.215303 1.100430 3.008184 2.214903 3.351311 3.987694 2.721058 2.608015 3.521180 5.077270 4.010737 4.736538 4.046545 6.542338 3.057853 0.000000 2.069611 3.047136 4.428371 2.559622 5.319199 4.199723 5.579269 4.180204 7.746846 4.314741 4.742795 6.228269 2.207829 3.388406 1.103037 3.287880 2.156316 5.168809 4.007314 5.420063 5.838079 3.595709 5.222560 6.610775 6.594674 4.453522 2.358109 4.043899 0.000000 2.070388 4.504973 2.437308 4.924820 2.427634 5.069115 4.605387 4.489156 6.009477 2.082583 3.285044 3.932911 3.109063 2.212527 3.230755 1.099931 4.262644 2.564229 5.227312 3.816794 4.379748 4.922945 6.558805 4.772016 4.574373 6.016050 3.163813 3.019488 3.894418 0.000000 3.461330 2.984623 5.246070 2.067440 6.327985 2.674204 5.502074 3.725868 7.071460 4.569615 4.226495 6.298435 2.971252 3.866818 2.187258 4.165450 1.100734 5.672580 2.953953 5.865951 5.045292 3.271716 4.144127 6.117841 7.313689 4.424609 3.828557 3.817248 2.537830 5.171281 0.000000 2.775684 3.522636 4.590765 2.141504 4.937043 2.562112 5.106822 2.422109 5.314559 2.994384 2.502263 4.572044 2.986039 3.105916 2.211298 3.063275 1.100181 4.087864 3.359846 5.348660 3.262627 2.589373 4.796875 4.326005 6.796177 4.067632 3.993969 2.863016 3.094055 4.147057 1.802550 0.000000 5.049502 8.024489 6.468499 6.097456 2.549037 7.288040 7.940603 3.953266 2.565200 3.288083 3.795578 1.025664 6.812493 5.793508 6.209607 4.532087 6.136513 2.067672 8.127502 7.520981 3.345100 5.034809 9.573350 2.098276 8.330846 5.716971 7.343480 5.775560 6.965313 4.588220 7.173663 5.486885 0.000000 5.184684 6.101809 5.728732 5.254999 5.172463 4.303315 5.894028 3.724762 2.732829 3.302561 2.058065 3.404768 5.595214 4.682378 5.365700 4.502144 4.621309 3.918768 5.474308 6.187861 1.091919 4.804177 6.669921 2.217233 7.424720 6.115670 6.581077 3.892403 6.401079 5.310871 5.188812 3.527900 4.271370 0.000000 6.619876 3.309863 5.797025 6.424032 9.138265 2.666233 4.213571 7.452348 9.306038 6.923991 6.164271 8.917941 4.625028 5.145711 5.407500 6.464042 5.099845 8.340972 2.148175 5.306520 6.965463 7.442706 1.100098 8.422252 6.556841 8.745123 5.315520 4.604039 5.908436 7.333549 4.389537 5.048188 9.937463 6.657726 0.000000 6.194732 2.501188 5.345525 6.327402 9.016019 3.289310 4.103929 7.701757 10.055363 7.043280 6.616027 9.256928 3.976181 4.881410 4.912592 6.223797 5.042662 8.434706 2.165601 4.940038 7.646644 7.509554 1.101077 9.028079 6.059667 8.717155 4.338527 4.724848 5.154184 6.953104 4.347499 5.318452 10.247524 7.580368 1.812256 0.000000 6.318574 2.825087 4.640194 6.919609 8.659640 2.999318 2.790252 7.795288 9.437443 6.579903 6.041230 8.742229 4.092180 4.422528 5.305736 5.922409 5.473402 7.996997 2.120825 3.875930 7.020109 7.888027 1.105814 8.438293 4.949489 9.256282 4.555266 4.026259 5.846786 6.596843 5.024259 5.420398 9.751987 6.894953 1.793466 1.786456 0.000000 6.489382 4.905165 3.147488 8.764073 7.623106 6.057634 2.801378 9.054203 10.006790 6.514951 6.769526 8.565353 4.927188 4.449799 6.416242 5.575971 7.460551 7.505688 5.420001 2.146568 7.900731 9.377607 5.575086 8.868333 1.103703 10.682015 4.593755 4.741279 6.924415 5.402149 7.671159 7.390730 9.356652 8.289929 6.507233 5.819857 4.784245 0.000000 6.600777 5.567929 3.140488 8.930057 7.072124 6.103654 2.803328 8.767251 8.990113 5.962438 6.124664 7.721251 5.391018 4.420054 6.757976 5.383959 7.629297 6.845555 5.807052 2.144403 7.075523 9.317428 6.155479 7.947503 1.103889 10.685687 5.323095 4.464276 7.477591 5.188702 7.979209 7.312626 8.476524 7.438390 6.934738 6.675888 5.343142 1.776754 0.000000 5.660842 5.232125 2.428755 8.292135 6.183177 6.277288 3.341302 8.262098 9.004358 5.490950 6.028139 7.342757 4.728770 3.913945 5.996060 4.608337 7.140756 6.236992 5.883279 2.169364 7.126017 8.683110 6.457074 7.856765 1.098898 9.922233 4.362544 4.396084 6.553381 4.152481 7.601585 7.015179 8.025270 7.706824 7.392160 6.786311 5.846088 1.802230 1.800686 0.000000 4.105348 7.010437 7.572389 2.832296 5.189844 7.031234 9.034554 3.027303 6.708297 5.285607 5.776258 5.546202 5.998809 6.376202 4.472437 5.306145 4.165681 5.146216 7.486305 8.805970 6.099858 2.143158 8.863632 6.025690 9.963068 1.105404 6.354692 6.760268 4.303365 5.762665 4.884166 4.578345 5.779959 6.751108 9.231581 9.010405 9.577370 10.582893 10.658636 9.726336 0.000000 4.932103 7.024483 8.239812 2.510465 6.504527 6.746691 9.308770 3.279457 7.086904 6.030875 6.140457 6.411231 6.328907 6.883669 4.795169 6.114099 3.987870 6.176808 7.261441 9.314833 6.365182 2.165679 8.517080 6.518740 10.618688 1.101180 6.856946 7.070202 4.630596 6.805724 4.373117 4.425981 6.778506 6.755315 8.699676 8.648156 9.368812 11.172626 11.294635 10.552632 1.783351 0.000000 5.040392 7.733135 8.300206 3.307605 5.637537 7.196860 9.532032 2.649471 5.785069 5.503273 5.670546 5.236975 6.828524 6.990239 5.352730 5.954470 4.596844 5.292914 7.903443 9.444945 5.612660 2.148987 9.284284 5.389585 10.691320 1.100008 7.408484 7.113072 5.459653 6.549883 5.268243 4.667584 5.414160 6.094320 9.472088 9.587361 10.016261 11.393769 11.253800 10.551530 1.790639 1.810015 0.000000 0.2766085 0.1608967 0.1318050 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= 282 283 283 283 283 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 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= 18145 NPrTT= 94125 LenC2= 15622 LenP2D= 48409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.72D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 283 283 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1382.65582436470 -1382.07592890949 0.579895455213 -1383.09265767329 -1.016728763802 -1383.23233816716 -0.139680493866 -1383.26888076924 -0.036542602089 -1383.28238199965 -0.013501230403 -1383.28480947472 -0.002427475070 -1383.28489891041 -0.000089435689 -1383.28491181672 -0.000012906312 -1383.28482986574 0.000081950981 -1383.28482991283 -0.000000047095 -1383.28482950222 0.000000410611 -1383.28483308619 -0.000003583963 -1383.28483333529 -0.000000249105 -1383.28483335031 -0.000000015017 -1383.28483335127 -0.000000000959 -1383.28483335144 -0.000000000177 -1383.28483335149 -0.000000000047 -1383.28483335 18 1.378753269120e+03 -8.470831171364e+03 3.094452003350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 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. 1.13999830e+00 -1.78761534e+00 6.67493192e-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 8 8 8 8 8 8 8 8 8 7 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 0.015287109 0.006316099 -0.016628174 0.012766155 -0.018577422 0.014101946 0.001922866 -0.008654156 -0.016658192 0.018342122 -0.003620225 0.000950229 0.019566198 -0.026950822 -0.057015812 -0.041071302 0.055043679 -0.005632591 -0.025092837 0.009837660 0.066573440 -0.063794546 0.016935415 -0.012693375 -0.031070502 0.072051647 0.010097356 0.001320228 0.003438147 -0.015601660 0.000471276 -0.011806375 0.014690520 0.008242049 -0.016319220 0.015410725 0.006505480 -0.003336202 -0.012001831 -0.006902684 0.007373727 -0.003458714 0.009758683 -0.004072075 0.000519082 -0.013650581 0.004622737 -0.010877731 -0.002207317 -0.000660005 0.013972431 -0.020290507 0.021173782 0.045284635 0.032441019 -0.043633533 0.008323102 0.021282761 -0.007049042 -0.051612063 -0.010380290 0.021506811 0.003032578 0.049355479 -0.010519285 0.009487320 0.000132207 -0.006616603 0.022107780 0.026707583 -0.064346142 -0.014732407 -0.006740329 -0.019840289 -0.010786315 0.014423785 0.013772585 -0.008498093 -0.007061155 0.012899309 -0.006209749 0.008403597 0.001027321 -0.008612242 -0.004199771 0.001119304 0.010778831 -0.005173953 0.005638756 0.015423508 -0.003370313 -0.003536092 -0.001277181 0.004773780 -0.004816911 -0.001118770 0.000166125 -0.002635514 0.003741720 0.003444548 -0.003730524 -0.003873488 -0.002087567 0.002091372 0.000140744 -0.001043473 0.002123117 -0.003719767 -0.001381824 0.001316321 -0.001048632 -0.000976232 -0.000329717 0.002803065 -0.001359223 0.000145441 0.002357427 0.000280820 0.003480263 0.003512122 -0.002089895 -0.000058451 -0.001606538 -0.003140325 -0.002116841 0.001205922 -0.002509246 0.001311953 -0.000851155 0.072051647 0.019521532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1383.32070653599 -1383.32071657415 -0.000010038160 -1383.32071600587 0.000000568289 -1383.32071664536 -0.000000639491 -1383.32071665140 -0.000000006044 -1383.32071665332 -0.000000001917 -1383.32071665360 -0.000000000284 -1383.32071665363 -0.000000000025 -1383.32071665 8 1.377428602622e+03 -8.431522896855e+03 3.075576698141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829684 -18.822273 -18.809787 -18.793879 -18.781267 -18.775819 -18.766900 -18.764541 -18.764437 -14.101388 -14.080133 -14.068627 -10.062377 -10.052407 -10.046645 -10.036379 -10.034089 -10.016607 -9.996880 -9.990334 -9.982184 -9.965013 -9.960553 -9.924103 -9.913370 -9.909329 -1.032190 -1.021128 -1.018429 -1.010169 -0.977948 -0.972422 -0.958010 -0.952393 -0.948306 -0.934992 -0.874218 -0.814284 -0.756906 -0.731489 -0.706504 -0.692574 -0.686804 -0.665211 -0.653799 -0.624348 -0.601787 -0.579408 -0.559011 -0.543844 -0.532032 -0.520692 -0.507511 -0.472193 -0.463873 -0.461066 -0.455276 -0.449669 -0.444558 -0.439207 -0.434605 -0.427128 -0.426017 -0.419577 -0.413809 -0.411111 -0.408057 -0.401249 -0.397300 -0.391161 -0.380193 -0.377112 -0.374842 -0.372970 -0.366441 -0.363628 -0.359839 -0.352852 -0.348519 -0.343277 -0.337774 -0.329238 -0.320618 -0.308434 -0.301421 -0.295265 -0.288497 -0.274432 -0.265079 -0.259843 -0.250429 -0.248448 -0.241001 -0.238144 -0.237454 -0.230503 -0.227810 -0.111555 -0.068619 -0.060109 -0.055272 -0.048889 -0.001452 0.014422 0.036516 0.047230 0.054504 0.065603 0.075514 0.082436 0.091056 0.099112 0.102946 0.105905 0.107330 0.110636 0.118290 0.123789 0.125731 0.130479 0.133219 0.135177 0.138177 0.141954 0.145093 0.151548 0.155358 0.158243 0.160285 0.168339 0.170456 0.171737 0.175907 0.181454 0.191310 0.197457 0.200539 0.216859 0.223758 0.230307 0.235256 0.236773 0.237509 0.245374 0.247916 0.251318 0.256182 0.257402 0.263164 0.267601 0.276160 0.279913 0.285261 0.292551 0.298896 0.306662 0.307382 0.321471 0.328830 0.332628 0.336545 0.346007 0.351116 0.358761 0.363683 0.365103 0.375669 0.377956 0.380382 0.388934 0.401960 0.405339 0.412156 0.421701 0.435916 0.439700 0.458102 0.461720 0.464652 0.473646 0.477659 0.486758 0.495058 0.504986 0.526627 0.535759 0.542205 0.551471 0.555526 0.567490 0.578222 0.597586 0.603112 0.615504 0.635462 0.652495 0.655470 0.659013 0.662546 0.686252 0.710237 0.714673 0.734307 0.738226 0.749765 0.764373 0.771745 0.783321 0.791628 0.805081 0.818117 0.830061 0.838582 0.845349 0.850151 0.852743 0.861512 0.874151 0.882500 0.890930 0.909413 0.915346 0.924019 0.924545 0.939388 0.953787 0.971676 0.974229 0.995321 1.009593 1.022362 1.027024 1.036781 1.040868 1.042420 1.046985 1.058538 1.065485 1.078284 1.083235 1.101395 1.114911 1.120660 1.127510 1.149193 1.152353 1.169437 1.197152 1.216723 1.227032 1.241740 1.266488 1.286287 1.313024 1.384905 1.416337 1.468714 1.482529 1.554832 1.643966 1.651933 1.666193 1.672345 1.699954 1.723799 1.757015 1.794527 1.808097 22.315742 22.346458 22.358254 22.367875 22.374527 22.423872 22.508018 22.544571 22.565298 22.589472 22.603548 22.607852 22.614451 22.640894 31.419693 31.451936 31.481173 41.488544 41.500959 41.506569 41.513913 41.524073 41.528666 41.534651 41.547456 41.550960 29.115283 29.115211 29.115859 29.116884 29.116771 29.116308 29.117257 29.116578 29.117340 22.044984 22.046224 22.043159 15.958335 15.958028 15.957958 15.958449 15.957685 15.958618 15.957901 15.956732 15.957839 15.953344 15.957109 15.954823 15.954513 15.954859 2.419895 2.510687 2.136603 2.471798 2.396877 2.579259 2.424706 2.767626 2.809099 2.813042 2.263738 2.106985 1.806300 1.689905 1.583153 1.628104 1.584891 1.750140 1.663228 1.914988 1.800000 1.789491 1.658814 1.677186 1.431043 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13248 0.85922 0.95458 0.91794 0.99293 1.32152 1.07251 0.20780 0.46536 0.28504 1.13240 0.85927 0.94977 0.89928 1.21470 1.23369 0.97028 0.41282 0.40844 0.16621 1.13243 0.85922 0.95297 0.90433 1.17881 1.04406 1.18660 0.38251 0.26037 0.37667 1.13241 0.85929 0.95163 0.89367 1.18429 1.06940 1.16014 0.38855 0.26552 0.34904 1.13253 0.85916 0.97624 0.85569 1.09286 1.19980 1.08589 0.36906 0.39811 0.27245 1.13252 0.85914 0.97339 0.87410 1.05280 1.04642 1.28219 0.35342 0.23965 0.42874 1.13252 0.85917 0.97416 0.86353 1.10928 1.21650 1.05526 0.39883 0.40741 0.22312 1.13249 0.85919 0.97088 0.86570 1.06469 1.20199 1.12134 0.20789 0.42419 0.40880 1.13255 0.85913 0.97964 0.85301 1.02162 1.03041 1.31390 0.33467 0.24534 0.44331 1.15926 0.83094 0.83262 0.71680 1.09860 1.03547 0.91955 0.32024 0.22984 0.04924 1.15995 0.83005 0.90866 0.78224 0.86870 1.00622 0.98173 0.17795 0.10930 0.09659 1.15920 0.83102 0.83268 0.73557 1.09741 1.01382 1.00474 0.35658 0.18075 0.17959 1.17446 0.81391 0.74460 0.59670 0.89225 0.93498 0.72037 0.05365 0.15530 0.05445 1.17437 0.81395 0.74081 0.60910 0.90804 0.74953 0.91272 0.09910 0.01188 0.11437 1.17447 0.81393 0.74878 0.56614 0.93515 0.87498 0.73332 0.14270 0.01168 0.05995 1.17445 0.81397 0.74563 0.62784 0.71501 0.82468 0.99319 0.01178 0.07607 0.15232 1.17440 0.81407 0.74788 0.64610 0.90716 0.78609 0.90200 0.18502 0.04417 0.13778 1.17445 0.81437 0.79799 0.08914 0.80594 0.83677 0.86055 0.11670 0.11455 0.07657 1.17472 0.81396 0.81887 0.22502 0.72632 0.83805 0.84711 0.12186 0.05963 0.05478 1.17470 0.81400 0.81648 0.22255 0.74126 0.84129 0.83684 0.12089 0.05824 0.05114 1.17435 0.81421 0.77656 0.50541 0.81533 0.83791 0.95730 0.16303 0.09792 0.18538 1.17471 0.81403 0.81640 0.21631 0.88741 0.78375 0.74580 0.03612 0.08214 0.11989 1.17415 0.81432 0.72630 0.73007 0.94965 0.92011 0.88209 0.21693 0.19809 0.15680 1.17455 0.81419 0.79984 0.21552 0.77615 0.85116 0.86662 0.13003 0.07879 0.11852 1.17416 0.81435 0.72753 0.71979 0.92959 0.88125 0.93923 0.20714 0.16339 0.20682 1.17417 0.81433 0.72787 0.71376 0.90370 0.91462 0.92907 0.17962 0.19208 0.20486 0.51143 0.20747 0.49957 0.13030 0.51444 0.23106 0.50661 0.18321 0.51279 0.24633 0.50425 0.20563 0.48019 0.15657 0.50697 0.22211 0.50474 0.25236 0.50457 0.24950 0.49789 0.22365 0.50224 0.24717 0.50168 0.24432 0.50589 0.23556 0.50121 0.24200 0.50461 0.24630 0.50482 0.24924 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 O O O O O O O O O N 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 -0.209376 -0.246851 -0.277960 -0.253942 -0.241798 -0.242380 -0.239791 -0.257156 -0.213574 -0.192570 0.078601 -0.391364 -0.140656 -0.133873 -0.061115 -0.134932 -0.344665 0.312966 0.319678 0.322602 -0.327400 0.323424 -0.768506 0.174644 -0.763237 -0.754073 0.281094 0.370128 0.254498 0.310182 0.240874 0.290118 0.363236 0.270925 0.242901 0.245937 0.278461 0.250591 0.253996 0.258550 0.256783 0.249085 0.245942 0.00000 8.36644610e-01 -1.81465258e+00 6.04888224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1265 -4.6124 1.5375 5.3066 -144.3638 -143.4764 -153.5802 15.3838 5.4925 -1.5231 2.7764 3.6637 -6.4401 15.3838 5.4925 -1.5231 -43.5643 -166.7165 140.7130 26.7919 -28.9746 12.7278 -20.3534 -7.8436 13.3443 -28.5484 -2773.7684 -5397.9478 -2958.8112 -65.6255 -353.6973 250.4084 983.2671 -186.0411 737.5398 -1372.4288 -938.1346 -1299.2695 321.8078 -152.6557 -151.6475 0 -1383.3207167 9.397E-9 1.833E-5 2.0641556,2.7238898,-4.7880455,11.4374533,4.0835504,-1.1323746 C01 [X(C14H17N3O9)] 0.8366446 -1.8146526 0.6048882 @ -0.000027254 -0.000006654 -0.000014399 0.000010474 -0.000007160 -0.000014541 0.000020694 0.000023730 -0.000020411 0.000025846 -0.000028648 0.000035404 0.000008667 -0.000018214 -0.000026821 -0.000026261 0.000025707 -0.000022573 -0.000019286 0.000008476 -0.000017320 0.000034209 -0.000006802 0.000015131 -0.000007519 0.000032775 0.000008079 -0.000029058 0.000002263 0.000025511 0.000006337 -0.000007153 -0.000016157 -0.000001322 -0.000021066 0.000008646 -0.000027259 -0.000022661 -0.000017245 0.000013727 -0.000040768 0.000030041 0.000006138 -0.000000965 0.000019633 0.000057710 0.000007276 -0.000028450 -0.000004630 0.000015889 -0.000003940 0.000004270 0.000046283 0.000022706 0.000027419 -0.000004419 0.000011366 -0.000001593 -0.000009087 0.000034262 -0.000009243 0.000023329 0.000004853 -0.000052244 0.000045099 -0.000050904 0.000013915 0.000006051 0.000017677 0.000005353 -0.000038847 -0.000020412 -0.000030278 0.000001451 -0.000016986 0.000004298 0.000011153 0.000032194 0.000006380 0.000003731 0.000002557 -0.000001414 -0.000000646 -0.000003136 -0.000002310 -0.000004781 0.000008716 -0.000003681 0.000011966 0.000006127 -0.000004569 -0.000003420 0.000002579 -0.000001092 -0.000003061 0.000013125 0.000001859 0.000003188 0.000003891 0.000002304 -0.000003383 0.000000135 -0.000005944 -0.000003649 -0.000007631 -0.000010320 -0.000006596 -0.000004773 -0.000007073 -0.000010842 -0.000006951 0.000016030 -0.000006084 -0.000012762 0.000009246 -0.000008731 0.000012609 -0.000000102 0.000005943 -0.000002527 0.000000259 -0.000003172 -0.000007663 -0.000005262 -0.000007926 -0.000001435 0.000002580 0.000000428 0.000001795 354.1644999999998 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249187 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H17N3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.1644999999998 0 1 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20039.inp" -scrdir="/scratch/" chk=000249187-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249187 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000074 0.043016 0.014638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.1969314139 294 692 294 97 97 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 0 354.1644999999998 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744156 0.000000 3.482870 3.287192 0.000000 2.956133 4.556023 5.919044 0.000000 3.283728 6.579060 4.720933 5.367034 0.000000 4.322676 2.342232 4.136985 4.354888 6.590320 0.000000 5.165144 3.104977 2.335695 6.825125 6.690256 3.418041 0.000000 3.216344 5.718681 5.961890 2.340381 4.002677 4.930747 7.049164 0.000000 6.133540 8.239577 7.248335 6.356974 4.688594 6.803666 8.030476 4.119598 0.000000 2.448913 4.778022 3.446065 4.225734 2.360253 4.329852 4.868164 3.050956 4.076359 0.000000 3.283719 4.661228 3.899318 4.243583 3.631893 3.549179 4.642377 3.032236 3.632432 1.381472 0.000000 4.332935 7.077576 5.638526 5.414424 2.344235 6.273792 6.996637 3.339331 2.344726 2.362365 2.770147 0.000000 2.345301 1.475091 2.505692 3.895182 5.176368 2.873696 3.374360 4.781594 7.369900 3.602611 3.832692 5.921901 0.000000 2.434549 2.574311 1.485996 4.516429 4.278988 3.031124 2.765603 4.615512 6.354668 2.525996 2.801992 4.878205 1.551366 0.000000 1.489014 2.609909 3.697349 2.432262 4.711074 3.361477 4.798454 3.582183 6.836769 3.355717 3.676099 5.390859 1.556257 2.459910 0.000000 1.486202 3.790380 2.433015 4.054683 2.806232 4.077175 4.227198 3.699608 5.545528 1.477254 2.446472 3.715421 2.429791 1.544118 2.420385 0.000000 2.505703 3.197161 4.733361 1.489867 5.246743 2.922272 5.385369 2.806435 6.250409 3.592534 3.426371 5.284788 2.661179 3.291966 1.536061 3.256656 0.000000 3.153385 6.108547 4.502616 4.868422 1.254491 5.725608 6.152763 3.248922 3.655967 1.427468 2.488526 1.403279 4.827717 3.814938 4.372485 2.479402 4.614860 0.000000 4.504216 1.413738 3.927428 4.805586 7.084338 1.247519 3.042249 5.757244 7.898724 4.974992 4.456769 7.125968 2.511744 3.082701 3.374417 4.359258 3.356841 6.384694 0.000000 4.755946 3.469504 1.407769 6.893451 5.997115 4.189706 1.249921 7.010600 7.991954 4.525046 4.650254 6.651322 3.275816 2.461780 4.690955 3.717596 5.559469 5.660286 3.829450 0.000000 4.379758 5.863855 5.137251 4.851575 4.081039 4.423404 5.719580 3.143761 2.435942 2.322365 1.318209 2.404278 5.115470 4.113548 4.812052 3.652628 4.286891 2.827073 5.485743 5.800278 0.000000 3.217855 5.601424 6.343776 1.402807 4.709563 5.122353 7.443022 1.249998 5.347965 3.898971 3.987623 4.483463 4.735600 4.964919 3.301564 4.140722 2.476518 4.181104 5.777742 7.417781 4.299009 0.000000 5.937265 2.389709 4.912443 6.130814 8.527197 2.466886 3.444581 7.214417 9.219521 6.419052 5.847222 8.562682 3.777134 4.382630 4.754054 5.771269 4.744478 7.838965 1.506131 4.437863 6.810078 7.184769 0.000000 4.933268 7.095500 6.031318 5.470682 3.665796 5.841773 6.943311 3.331021 1.259255 2.817274 2.474758 1.418325 6.161415 5.127133 5.677713 4.287589 5.237151 2.521613 6.863123 6.842472 1.477259 4.579182 8.232116 0.000000 5.862331 4.791222 2.401667 8.249225 6.679874 5.686467 2.467053 8.296967 9.007085 5.604473 5.895321 7.558180 4.566519 3.782817 5.969065 4.787685 6.974641 6.537187 5.252780 1.510827 6.984472 8.726297 5.665424 7.881508 0.000000 4.299472 6.864552 7.649561 2.389851 5.482975 6.554617 8.879679 2.464941 6.213469 5.187419 5.414431 5.396856 5.987609 6.332431 4.463360 5.387791 3.784254 5.182537 7.137363 8.792429 5.604302 1.511439 8.497087 5.616567 10.049197 0.000000 2.656270 2.017640 2.518272 4.562121 5.401070 3.900993 3.709212 5.546663 8.184836 4.229958 4.709553 6.525982 1.103767 2.156079 2.149117 2.841823 3.530789 5.297508 3.326137 3.338399 6.014551 5.409856 4.350602 6.946674 4.357826 6.517637 0.000000 3.161789 2.761196 2.133761 4.683798 4.719972 2.349420 2.486494 4.579898 5.891711 2.585127 2.298590 4.788536 2.215304 1.100430 3.008184 2.214903 3.351311 3.987694 2.721058 2.608015 3.521180 5.077270 4.010736 4.736538 4.046544 6.542337 3.057853 0.000000 2.069611 3.047136 4.428371 2.559622 5.319199 4.199724 5.579269 4.180205 7.746846 4.314742 4.742795 6.228269 2.207829 3.388406 1.103038 3.287880 2.156316 5.168808 4.007315 5.420063 5.838079 3.595710 5.222560 6.610775 6.594673 4.453522 2.358109 4.043899 0.000000 2.070389 4.504974 2.437308 4.924820 2.427634 5.069116 4.605387 4.489155 6.009477 2.082583 3.285044 3.932911 3.109064 2.212527 3.230755 1.099931 4.262644 2.564227 5.227312 3.816794 4.379748 4.922944 6.558804 4.772016 4.574372 6.016050 3.163813 3.019488 3.894418 0.000000 3.461330 2.984623 5.246071 2.067440 6.327985 2.674205 5.502074 3.725869 7.071460 4.569616 4.226495 6.298435 2.971252 3.866818 2.187257 4.165450 1.100734 5.672580 2.953953 5.865951 5.045292 3.271717 4.144127 6.117841 7.313689 4.424609 3.828557 3.817248 2.537830 5.171281 0.000000 2.775684 3.522636 4.590765 2.141504 4.937042 2.562112 5.106822 2.422109 5.314559 2.994384 2.502263 4.572044 2.986039 3.105916 2.211298 3.063275 1.100181 4.087864 3.359847 5.348661 3.262627 2.589373 4.796874 4.326005 6.796176 4.067631 3.993969 2.863016 3.094055 4.147057 1.802550 0.000000 5.049502 8.024489 6.468498 6.097456 2.549037 7.288040 7.940603 3.953265 2.565201 3.288082 3.795577 1.025665 6.812494 5.793509 6.209607 4.532087 6.136513 2.067673 8.127503 7.520981 3.345100 5.034808 9.573350 2.098277 8.330846 5.716970 7.343480 5.775561 6.965313 4.588219 7.173663 5.486885 0.000000 5.184684 6.101809 5.728732 5.254999 5.172463 4.303316 5.894028 3.724762 2.732828 3.302561 2.058065 3.404767 5.595215 4.682378 5.365700 4.502144 4.621309 3.918769 5.474308 6.187861 1.091919 4.804177 6.669921 2.217232 7.424719 6.115670 6.581078 3.892404 6.401079 5.310871 5.188812 3.527900 4.271370 0.000000 6.619876 3.309863 5.797025 6.424031 9.138264 2.666233 4.213571 7.452348 9.306037 6.923991 6.164271 8.917940 4.625027 5.145711 5.407499 6.464042 5.099845 8.340972 2.148175 5.306520 6.965463 7.442706 1.100098 8.422252 6.556840 8.745121 5.315519 4.604039 5.908435 7.333549 4.389537 5.048188 9.937463 6.657727 0.000000 6.194733 2.501188 5.345526 6.327403 9.016020 3.289310 4.103929 7.701757 10.055362 7.043281 6.616028 9.256928 3.976181 4.881410 4.912593 6.223797 5.042662 8.434706 2.165601 4.940039 7.646644 7.509554 1.101078 9.028079 6.059667 8.717155 4.338527 4.724848 5.154184 6.953105 4.347500 5.318452 10.247525 7.580369 1.812256 0.000000 6.318574 2.825087 4.640194 6.919609 8.659640 2.999318 2.790252 7.795288 9.437443 6.579903 6.041230 8.742229 4.092179 4.422527 5.305735 5.922408 5.473402 7.996997 2.120825 3.875930 7.020110 7.888027 1.105814 8.438293 4.949489 9.256281 4.555265 4.026259 5.846786 6.596843 5.024259 5.420398 9.751988 6.894954 1.793467 1.786456 0.000000 6.489382 4.905166 3.147488 8.764073 7.623106 6.057633 2.801378 9.054203 10.006790 6.514951 6.769527 8.565353 4.927188 4.449800 6.416243 5.575971 7.460551 7.505688 5.420002 2.146568 7.900732 9.377608 5.575086 8.868333 1.103703 10.682015 4.593755 4.741279 6.924415 5.402149 7.671159 7.390730 9.356653 8.289929 6.507234 5.819858 4.784244 0.000000 6.600777 5.567929 3.140487 8.930057 7.072124 6.103653 2.803328 8.767250 8.990113 5.962437 6.124665 7.721250 5.391018 4.420054 6.757975 5.383959 7.629296 6.845554 5.807052 2.144402 7.075523 9.317427 6.155479 7.947502 1.103889 10.685686 5.323095 4.464276 7.477591 5.188702 7.979209 7.312626 8.476524 7.438390 6.934738 6.675888 5.343141 1.776754 0.000000 5.660843 5.232126 2.428755 8.292136 6.183177 6.277288 3.341302 8.262098 9.004358 5.490950 6.028139 7.342757 4.728771 3.913945 5.996061 4.608337 7.140756 6.236992 5.883280 2.169364 7.126018 8.683110 6.457074 7.856765 1.098897 9.922233 4.362544 4.396084 6.553381 4.152482 7.601585 7.015179 8.025271 7.706824 7.392160 6.786311 5.846087 1.802229 1.800685 0.000000 4.105348 7.010438 7.572389 2.832296 5.189844 7.031235 9.034554 3.027304 6.708297 5.285608 5.776258 5.546202 5.998810 6.376203 4.472437 5.306145 4.165682 5.146216 7.486306 8.805971 6.099858 2.143158 8.863632 6.025690 9.963068 1.105405 6.354693 6.760269 4.303366 5.762665 4.884166 4.578345 5.779959 6.751109 9.231581 9.010405 9.577371 10.582893 10.658636 9.726337 0.000000 4.932103 7.024483 8.239812 2.510465 6.504527 6.746691 9.308770 3.279458 7.086904 6.030876 6.140457 6.411231 6.328907 6.883669 4.795168 6.114099 3.987870 6.176809 7.261441 9.314833 6.365182 2.165680 8.517079 6.518740 10.618687 1.101181 6.856946 7.070202 4.630596 6.805724 4.373117 4.425981 6.778506 6.755316 8.699676 8.648156 9.368812 11.172626 11.294635 10.552633 1.783351 0.000000 5.040392 7.733136 8.300206 3.307605 5.637537 7.196861 9.532032 2.649472 5.785069 5.503273 5.670546 5.236975 6.828524 6.990239 5.352731 5.954471 4.596844 5.292915 7.903444 9.444945 5.612660 2.148987 9.284284 5.389585 10.691320 1.100008 7.408485 7.113072 5.459654 6.549883 5.268243 4.667584 5.414160 6.094321 9.472087 9.587362 10.016261 11.393770 11.253800 10.551531 1.790640 1.810015 0.000000 C14H17N3O9 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 0 354.1644999999998 AuxInfo=1/0/N:26,23,25,21,17,22,19,20,15,24,13,14,16,18,11,12,10,8,6,7,9,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,14.3,15.2,18.1,19.1,20.1,21.1,22.1/rA:43OOOOO1O1O1O1O1NN2NCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s2;s3s13;s1s13;s1s10s14;s4s15;s5s10s12;s2s6;s3s7;s11;s4s8;s19;s9s12s21;s20;s22;s13;s14;s15;s16;s17;s17;s12;s21;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2766085 0.1608967 0.1318050 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= 18145 NPrTT= 94125 LenC2= 15622 LenP2D= 48409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.72D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 283 283 283 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1382.66895493789 -1381.59139017641 1.077564761481 -1382.60328921510 -1.011899038691 -1383.21509896550 -0.611809750400 -1383.25056481093 -0.035465845429 -1383.31329685533 -0.062732044398 -1383.31953734495 -0.006240489619 -1383.32041948855 -0.000882143597 -1383.32068785468 -0.000268366135 -1383.32070327237 -0.000015417690 -1383.32069255559 0.000010716785 -1383.32069121924 0.000001336343 -1383.32069358710 -0.000002367856 -1383.32069534007 -0.000001752975 -1383.32069545424 -0.000000114167 -1383.32069547178 -0.000000017537 -1383.32069547197 -0.000000000199 -1383.32069547210 -0.000000000128 -1383.32069547219 -0.000000000089 -1383.32069547 19 1.377428691057e+03 -8.431523144904e+03 3.075576826961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 939523368 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= 750000000 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= 1.91D-14 1.00D-09 XBig12= 3.63D+02 6.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.10D+02 2.50D+00. 129 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 9.35D-01 1.22D-01. 129 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 8.89D-04 2.97D-03. 109 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.24D-07 4.42D-05. 14 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.76D-11 2.73D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.16D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.56D-15 Solved reduced A of dimension 642 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.812 12.231 172.237 -7.932 0.335 188.736 379.207 52.890 275.913 -49.349 -8.167 428.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7646.900S Sun Feb 4 00:54:17 2018 -18.82969 -18.82228 -18.80979 -18.79385 -18.78126 -18.77582 -18.76691 -18.76454 -18.76444 -14.10139 -14.08014 -14.06863 -10.06238 -10.05241 -10.04664 -10.03638 -10.03409 -10.01660 -9.99687 -9.99034 -9.98217 -9.96501 -9.96055 -9.92410 -9.91337 -9.90933 -1.03219 -1.02113 -1.01843 -1.01017 -0.97794 -0.97242 -0.95801 -0.95239 -0.94831 -0.93499 -0.87422 -0.81429 -0.75690 -0.73149 -0.70650 -0.69257 -0.68680 -0.66521 -0.65380 -0.62435 -0.60179 -0.57941 -0.55901 -0.54384 -0.53203 -0.52069 -0.50751 -0.47220 -0.46387 -0.46107 -0.45527 -0.44967 -0.44456 -0.43921 -0.43460 -0.42713 -0.42602 -0.41958 -0.41381 -0.41111 -0.40805 -0.40125 -0.39730 -0.39116 -0.38019 -0.37711 -0.37484 -0.37297 -0.36644 -0.36363 -0.35984 -0.35285 -0.34852 -0.34328 -0.33777 -0.32924 -0.32062 -0.30843 -0.30142 -0.29527 -0.28850 -0.27443 -0.26508 -0.25985 -0.25043 -0.24845 -0.24100 -0.23815 -0.23745 -0.23050 -0.22781 -0.11155 -0.06862 -0.06011 -0.05528 -0.04889 -0.00146 0.01443 0.03651 0.04724 0.05450 0.06560 0.07552 0.08244 0.09106 0.09911 0.10294 0.10590 0.10733 0.11064 0.11829 0.12378 0.12573 0.13048 0.13323 0.13517 0.13818 0.14195 0.14508 0.15156 0.15536 0.15824 0.16028 0.16834 0.17046 0.17174 0.17591 0.18146 0.19132 0.19747 0.20054 0.21688 0.22376 0.23033 0.23527 0.23677 0.23752 0.24538 0.24791 0.25134 0.25617 0.25740 0.26319 0.26760 0.27619 0.27994 0.28528 0.29259 0.29892 0.30668 0.30740 0.32149 0.32886 0.33266 0.33657 0.34602 0.35112 0.35877 0.36370 0.36509 0.37568 0.37797 0.38038 0.38896 0.40196 0.40535 0.41214 0.42169 0.43590 0.43966 0.45810 0.46170 0.46464 0.47367 0.47765 0.48676 0.49507 0.50499 0.52662 0.53579 0.54221 0.55147 0.55552 0.56747 0.57825 0.59760 0.60313 0.61553 0.63548 0.65251 0.65545 0.65901 0.66254 0.68624 0.71023 0.71467 0.73431 0.73825 0.74977 0.76437 0.77175 0.78335 0.79164 0.80511 0.81813 0.83007 0.83860 0.84536 0.85014 0.85274 0.86151 0.87414 0.88250 0.89095 0.90943 0.91536 0.92402 0.92455 0.93941 0.95382 0.97170 0.97423 0.99533 1.00963 1.02238 1.02704 1.03678 1.04087 1.04242 1.04698 1.05853 1.06549 1.07828 1.08324 1.10140 1.11490 1.12068 1.12751 1.14919 1.15237 1.16944 1.19717 1.21675 1.22703 1.24173 1.26651 1.28629 1.31304 1.38495 1.41636 1.46873 1.48252 1.55483 1.64396 1.65193 1.66621 1.67236 1.69995 1.72380 1.75700 1.79454 1.80812 22.31574 22.34646 22.35825 22.36787 22.37452 22.42388 22.50802 22.54457 22.56531 22.58948 22.60355 22.60785 22.61445 22.64090 31.41968 31.45193 31.48116 41.48855 41.50096 41.50657 41.51391 41.52407 41.52867 41.53465 41.54745 41.55097 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 O O O O O O O O O N 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 -0.209466 -0.246817 -0.277877 -0.253948 -0.241786 -0.242377 -0.239736 -0.257207 -0.213621 -0.192659 0.078620 -0.391414 -0.140512 -0.134198 -0.061055 -0.134804 -0.344511 0.312916 0.319694 0.322585 -0.327358 0.323402 -0.768535 0.174781 -0.763267 -0.754094 0.281063 0.370201 0.254474 0.310209 0.240807 0.290059 0.363224 0.270884 0.242902 0.245942 0.278473 0.250603 0.253998 0.258548 0.256799 0.249100 0.245960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O N N N C C C C C C C C C C C C C C -0.209466 -0.246817 -0.277877 -0.253948 -0.241786 -0.242377 -0.239736 -0.257207 -0.213621 -0.192659 0.078620 -0.028190 0.140551 0.236003 0.193420 0.175405 0.186355 0.312916 0.319694 0.322585 -0.056474 0.323402 -0.001219 0.174781 -0.000118 -0.002235 0.00000 1.83782079e+00 6.38844582e-01 -7.56013630e-01 2.34811951e+02 1.22309414e+01 1.72236623e+02 -7.93183767e+00 3.35197043e-01 1.88736022e+02 -68.3898 -7.3989 0.0005 0.0007 0.0008 5.3382 8.0842 30.5807 40.2383 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 -68.3779 30.5465 40.2288 42.7986 56.1889 56.8567 68.8847 70.2251 76.8155 79.9419 93.1144 98.2391 107.0374 125.0558 137.8544 148.9237 171.3229 173.8413 184.6576 193.3267 218.0493 250.9175 274.6994 277.1495 293.3552 345.9259 354.6615 382.5527 401.4388 426.7131 431.8330 467.2411 481.2091 501.7562 510.4549 548.8663 553.2026 562.9799 573.7419 580.0543 592.3087 610.9455 673.5422 691.3083 696.2379 698.5264 710.5064 726.6726 761.2927 773.9041 782.8363 800.4155 810.6043 851.2277 864.3833 894.5113 923.9953 943.8633 955.9095 966.9477 995.0193 1002.5468 1004.3170 1024.8356 1031.3516 1043.4022 1045.5766 1046.1162 1047.7434 1088.4706 1099.6524 1142.8409 1168.7273 1178.2111 1192.7857 1197.6876 1223.8924 1235.0741 1235.4921 1252.4951 1289.0731 1295.1805 1310.3769 1323.0199 1328.9074 1343.5867 1363.6292 1366.2430 1379.9883 1381.5131 1385.9381 1386.7879 1390.8417 1443.3015 1452.4253 1453.3346 1454.9434 1455.9236 1456.3922 1457.5077 1545.4029 1645.5816 1652.3873 1655.4108 1663.9984 1664.8828 3006.0365 3007.3980 3010.0945 3055.2525 3058.2358 3068.5719 3088.5927 3097.3928 3101.1416 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