Gaussian 09 GINC-KIMIK2026 CBGUSER 000229601 EM64L-G09RevD.01 5-Jan-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 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7370.inp" -scrdir="/scratch/" chk=000229601.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 000229601 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 10 26 6 7 17 8 18 19 9 20 21 9 22 23 24 25 11 27 28 12 13 14 29 15 30 16 31 16 32 33 1.453 1.4486 1.7311 1.7623 1.4865 1.0319 1.5395 1.5388 1.1192 1.5414 1.1041 1.1072 1.5417 1.1103 1.1029 1.5414 1.1034 1.1029 1.1032 1.1032 1.5122 1.1172 1.1165 1.4022 1.4016 1.3968 1.0974 1.3981 1.0879 1.3991 1.0891 1.3984 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 10 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 26 26 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 119.9208 108.1047 108.6712 105.758 110.701 102.1491 117.3583 115.4506 110.7165 111.6636 112.4456 110.2423 105.366 108.4496 108.4671 105.7184 111.4289 111.8661 111.8946 109.891 106.1357 105.9208 111.2888 111.4876 109.851 111.6929 106.6647 107.0542 110.7531 110.8522 110.6377 111.2779 106.3192 107.1415 110.725 110.8496 111.1814 110.6578 106.3369 113.01 109.8625 107.2547 109.9791 110.6215 105.8354 119.9639 120.1729 119.8631 119.9674 119.7983 120.2312 119.9677 120.2696 119.7626 120.1608 119.7788 120.0602 120.129 119.8806 119.9903 119.9116 120.0298 120.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 26 26 26 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 26 10 26 10 26 6 7 17 6 7 17 6 7 17 11 27 28 11 27 28 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -2.5023 130.9187 -132.1105 1.3105 112.0115 -114.5675 -49.6435 -167.8455 70.9815 84.03 -34.172 -155.345 -163.7403 78.0576 -43.1153 87.404 -35.8335 -150.4166 -48.0748 -171.3122 74.1047 -151.6115 86.6117 -32.0214 -29.2533 -151.03 90.3368 86.7219 -35.0548 -153.688 150.2644 30.9151 -88.042 28.4111 -90.9381 150.1047 -87.5521 153.0987 34.1415 18.9181 -101.7784 140.4543 140.3945 19.698 -98.0693 -101.9646 137.3389 19.5716 -16.7028 -138.1009 104.1292 103.5879 -17.8102 -135.5802 -138.2646 100.3374 -17.4326 -1.3805 119.7296 -122.3339 119.3893 -119.5006 -1.5641 -122.648 -1.538 116.3986 -84.2756 95.6644 38.8973 -141.1628 155.4508 -24.6093 -179.8854 0.7438 0.1745 -179.1963 179.8476 -0.0678 -0.2124 179.8722 -0.0162 -179.8408 179.3519 -0.4727 0.0921 -179.9512 -179.992 -0.0353 -0.1045 -179.9956 179.7196 -0.1715 0.0664 179.9575 -179.8902 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8050 LenP2D= 25783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 169 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00000421 0.00000000 0.00000000 0.00000000 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 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 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 3.09598 3.08716 3.59545 3.67242 2.83626 1.96677 2.90710 2.91432 2.08275 2.93447 2.08140 2.09253 2.96557 2.09021 2.08216 2.94872 2.09065 2.08559 2.08658 2.08544 2.87811 2.09211 2.09084 2.68303 2.68081 2.66861 2.07309 2.67172 2.07457 2.67458 2.07056 2.67186 2.07094 2.07089 2.11057 1.87798 1.87875 1.89739 1.90050 1.76806 1.96493 1.79215 1.95194 1.91974 1.93523 1.75831 1.86629 1.98401 1.99933 1.76604 1.97260 1.91952 1.99303 1.91928 1.89078 1.82438 1.91437 1.94358 1.92409 1.97465 1.88252 1.82710 1.91724 1.95212 1.92705 1.96515 1.87560 1.85144 1.91989 1.94833 1.92678 1.94571 1.87248 2.00699 1.86253 1.84291 1.93074 1.93492 1.87912 2.10390 2.10043 2.07866 2.09940 2.08146 2.10232 2.10529 2.08697 2.09090 2.09951 2.08969 2.09398 2.09334 2.09425 2.09559 2.09016 2.09686 2.09616 0.22719 2.32916 -2.08692 0.01505 2.19610 -1.98511 -1.01080 -3.07141 1.08818 1.30621 -0.75441 -2.87800 -2.97913 1.24344 -0.88015 1.57262 -0.57544 -2.57171 -0.43475 -2.58280 1.70411 -2.78753 1.35689 -0.75859 -0.68478 -2.82355 1.34416 1.53924 -0.59952 -2.71501 2.51335 0.45063 -1.63188 0.42053 -1.64220 2.55848 -1.79445 2.42601 0.34351 0.67775 -1.39133 2.81069 2.80230 0.73322 -1.34795 -1.35137 2.86274 0.78157 0.01390 -2.07003 2.13657 2.06999 -0.01394 -2.09054 -2.10364 2.09562 0.01903 -0.43441 1.64499 -2.55876 1.62801 -2.57577 -0.49633 -2.55882 -0.47942 1.60002 -1.41747 1.70324 0.69372 -2.46875 2.77709 -0.38539 3.11679 -0.02197 -0.00418 3.14025 -3.11619 0.03226 0.00482 -3.12992 0.00106 -3.14147 3.13978 -0.00275 -0.00231 -3.13990 3.13241 -0.00518 0.00149 3.14140 -3.13916 0.00074 -0.00087 -3.14077 3.13671 -0.00319 -0.00075 -0.00039 -0.00009 -0.00006 0.00080 0.00005 0.00008 0.00011 0.00010 -0.00031 -0.00010 0.00004 -0.00020 0.00003 -0.00005 0.00014 0.00007 -0.00004 0.00002 -0.00003 -0.00016 -0.00007 -0.00008 0.00018 -0.00010 -0.00011 0.00001 0.00005 0.00001 0.00006 0.00000 -0.00009 0.00000 0.00000 -0.00021 0.00033 0.00012 0.00007 0.00010 -0.00046 0.00020 -0.00002 -0.00012 -0.00003 0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00004 -0.00002 0.00003 -0.00006 0.00008 -0.00004 -0.00007 0.00004 0.00006 -0.00004 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00007 -0.00004 -0.00008 0.00001 -0.00001 0.00005 0.00024 -0.00016 -0.00027 0.00008 -0.00003 0.00012 0.00013 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00006 -0.00003 -0.00009 0.00004 -0.00001 0.00012 0.00014 0.00015 0.00001 0.00004 0.00005 -0.00009 -0.00006 -0.00006 0.00013 -0.00001 0.00005 0.00011 -0.00003 0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00007 -0.00003 -0.00006 -0.00010 -0.00002 -0.00012 -0.00007 0.00001 -0.00009 -0.00006 0.00002 -0.00008 0.00003 0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00004 0.00008 0.00005 0.00007 0.00013 0.00010 0.00012 -0.00008 -0.00009 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3.67242 2.83626 1.96677 2.90710 2.91432 2.08275 2.93447 2.08140 2.09253 2.96557 2.09021 2.08216 2.94872 2.09065 2.08559 2.08658 2.08544 2.87811 2.09211 2.09084 2.68303 2.68081 2.66860 2.07309 2.67171 2.07457 2.67457 2.07056 2.67185 2.07094 2.07089 2.11057 1.87798 1.87875 1.89739 1.90050 1.76806 1.96493 1.79215 1.95195 1.91974 1.93523 1.75831 1.86629 1.98401 1.99933 1.76604 1.97260 1.91952 1.99303 1.91928 1.89078 1.82438 1.91437 1.94358 1.92409 1.97465 1.88252 1.82710 1.91724 1.95212 1.92705 1.96515 1.87560 1.85144 1.91989 1.94833 1.92678 1.94571 1.87248 2.00699 1.86253 1.84291 1.93073 1.93492 1.87912 2.10390 2.10043 2.07866 2.09940 2.08146 2.10232 2.10529 2.08697 2.09090 2.09951 2.08969 2.09398 2.09334 2.09425 2.09559 2.09016 2.09686 2.09616 0.22719 2.32916 -2.08692 0.01505 2.19610 -1.98511 -1.01079 -3.07141 1.08818 1.30621 -0.75440 -2.87799 -2.97913 1.24344 -0.88015 1.57262 -0.57544 -2.57171 -0.43475 -2.58280 1.70411 -2.78753 1.35689 -0.75859 -0.68478 -2.82355 1.34416 1.53924 -0.59952 -2.71500 2.51335 0.45063 -1.63188 0.42052 -1.64220 2.55848 -1.79445 2.42601 0.34350 0.67775 -1.39133 2.81069 2.80230 0.73322 -1.34795 -1.35137 2.86274 0.78158 0.01391 -2.07002 2.13657 2.06999 -0.01394 -2.09053 -2.10363 2.09563 0.01903 -0.43442 1.64499 -2.55876 1.62800 -2.57578 -0.49634 -2.55882 -0.47942 1.60002 -1.41748 1.70323 0.69372 -2.46876 2.77708 -0.38540 3.11679 -0.02197 -0.00418 3.14025 -3.11619 0.03226 0.00482 -3.12992 0.00106 -3.14147 3.13978 -0.00275 -0.00231 -3.13990 3.13241 -0.00518 0.00149 3.14140 -3.13916 0.00074 -0.00087 -3.14077 3.13671 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000805 0.000119 0.000015 0.000004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.271896e-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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 5 10 26 6 7 17 8 18 19 9 20 21 9 22 23 24 25 11 27 28 12 13 14 29 15 30 16 31 16 32 33 1.6383 1.6337 1.9026 1.9434 1.5009 1.0408 1.5384 1.5422 1.1021 1.5529 1.1014 1.1073 1.5693 1.1061 1.1018 1.5604 1.1063 1.1036 1.1042 1.1036 1.523 1.1071 1.1064 1.4198 1.4186 1.4122 1.097 1.4138 1.0978 1.4153 1.0957 1.4139 1.0959 1.0959 -DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 10 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 4 4 4 11 11 27 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 10 26 26 6 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 11 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 120.9269 107.6003 107.6444 108.7126 108.8908 101.3025 112.582 102.6828 111.8382 109.9931 110.8806 100.744 106.9308 113.6751 114.5533 101.1867 113.0215 109.9805 114.1923 109.9666 108.3335 104.5291 109.6855 111.3588 110.2423 113.1394 107.8604 104.6852 109.8496 111.8481 110.4116 112.5951 107.4641 106.0794 110.0016 111.631 110.3965 111.4809 107.2853 114.992 106.7152 105.5911 110.623 110.8627 107.6657 120.5447 120.3459 119.0987 120.2866 119.2591 120.4541 120.6244 119.5746 119.7998 120.2928 119.7307 119.9765 119.9396 119.9915 120.0685 119.7572 120.1413 120.1014 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 26 26 26 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 4 4 27 27 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 26 10 26 10 26 6 7 17 6 7 17 6 7 17 11 27 28 11 27 28 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 13.0169 133.4509 -119.5716 0.8623 125.8275 -113.7386 -57.9144 -175.9791 62.3481 74.8405 -43.2242 -164.897 -170.6916 71.2437 -50.4291 90.1045 -32.9701 -147.3479 -24.9091 -147.9837 97.6385 -159.714 77.7439 -43.4643 -39.2353 -161.7774 77.0144 88.1919 -34.3502 -155.5584 144.0046 25.8192 -93.4996 24.0943 -94.0911 146.5901 -102.8144 139.0002 19.6814 38.8323 -79.7173 161.0409 160.5598 42.0103 -77.2316 -77.4276 164.0228 44.7809 0.7966 -118.6037 122.4162 118.6015 -0.7988 -119.7788 -120.5294 120.0703 1.0902 -24.8901 94.251 -146.6059 93.2779 -147.581 -28.4379 -146.6096 -27.4685 91.6746 -81.2152 97.5883 39.7472 -141.4492 159.1154 -22.0811 178.5789 -1.2589 -0.2394 179.9228 -178.5448 1.8482 0.2759 -179.3311 0.0606 -179.9931 179.8964 -0.1573 -0.1325 -179.9031 179.4736 -0.2969 0.0857 179.9888 -179.8605 0.0426 -0.0499 -179.9531 179.7205 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452967 0.000000 1.448632 2.511857 0.000000 1.731084 2.582827 2.541111 0.000000 1.762324 2.618470 2.647492 2.717817 0.000000 2.734730 3.034389 3.400134 4.101503 1.539451 0.000000 2.746733 3.958453 2.976678 3.355189 1.538808 2.448120 0.000000 3.994915 4.539512 4.423428 5.163619 2.455893 1.541373 2.480674 0.000000 3.998244 4.966965 4.218087 4.815484 2.458950 2.478987 1.541735 1.541415 0.000000 2.751645 2.866991 3.746765 1.486525 3.764729 4.988991 4.675023 6.187885 6.037333 0.000000 3.516040 3.392494 4.142270 2.500818 4.927634 6.035976 5.811822 7.343383 7.231394 1.512247 0.000000 3.657601 3.090779 4.169418 3.289505 5.243182 6.063067 6.292153 7.503043 7.621205 2.524147 1.402224 0.000000 4.673035 4.749440 5.086000 3.390479 6.041632 7.270334 6.714022 8.491618 8.200986 2.526293 1.401635 2.426537 0.000000 4.881858 4.314565 5.128523 4.536854 6.546536 7.311113 7.525824 8.761893 8.874342 3.808369 2.423630 1.396800 2.797860 0.000000 5.682333 5.621810 5.897701 4.611815 7.201969 8.338903 7.882669 9.621645 9.377393 3.810958 2.424289 2.798243 1.398148 2.421624 0.000000 5.771400 5.445763 5.918031 5.082259 7.421152 8.358659 8.242869 9.743944 9.680836 4.312436 2.800192 2.423310 2.423422 1.399135 1.398363 0.000000 2.392346 2.981962 3.551037 2.773400 1.119219 2.170969 2.170637 2.913804 2.924994 3.513292 4.877558 5.356216 5.964067 6.729602 7.223120 7.553674 0.000000 3.204000 3.036405 4.134732 4.471604 2.197932 1.104098 3.384026 2.205467 3.366326 5.059804 6.117229 6.059170 7.425351 7.324963 8.488774 8.446988 2.381882 0.000000 2.767142 2.942905 3.065699 4.396393 2.205807 1.107245 2.973751 2.182465 3.083742 5.320063 6.138779 5.958775 7.389285 7.085537 8.323477 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74092 1.22756 0.97496 1.00671 1.15814 0.38341 1.80018 1.79833 1.80039 0.20853 0.20880 0.20724 0.75154 0.72397 0.75710 0.47287 0.41433 0.20405 1.13250 0.85909 0.95239 1.03154 1.21857 1.05659 1.14352 0.44864 0.33299 0.39972 1.13253 0.85906 0.95579 1.02174 1.23907 1.22150 0.95249 0.47568 0.44788 0.26477 1.15937 0.83093 0.82584 0.80498 1.02388 1.03307 0.99797 0.31217 0.33686 0.24433 1.17428 0.81393 0.72428 0.66592 0.83666 0.90095 0.92417 0.02524 0.13180 0.20287 1.17428 0.81422 0.72368 0.61814 0.83625 0.88947 0.94020 0.04310 0.12749 0.24468 1.17427 0.81423 0.72244 0.62427 0.85495 0.90382 0.91123 0.06988 0.18305 0.16501 1.17429 0.81426 0.72569 0.60613 0.87838 0.87243 0.91331 0.12735 0.11543 0.20472 1.17429 0.81426 0.72559 0.60643 0.86313 0.88549 0.91534 0.10669 0.14459 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-24.3074 15.2256 -21.2840 1.2418 10.9433 -6.4067 1.6302 -5719.4683 -708.5867 -415.1787 166.8255 102.1894 169.9074 -10.5220 -23.1004 -0.5479 -1065.0410 -1109.9911 -190.9994 -16.1792 -4.6266 54.9034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638322 0.000000 1.633654 2.846756 0.000000 1.902630 2.861673 2.878055 0.000000 1.943359 2.896696 2.915688 2.974219 0.000000 2.861392 3.305502 3.507119 4.355750 1.538372 0.000000 2.879483 4.235529 3.217408 3.470138 1.542193 2.475227 0.000000 4.140664 4.801851 4.623524 5.345151 2.388487 1.552857 2.500808 0.000000 4.120337 5.243197 4.320727 4.992751 2.460774 2.464698 1.569312 1.560397 0.000000 2.840036 2.998162 3.930596 1.500884 4.101525 5.342113 4.868952 6.474067 6.335179 0.000000 3.642264 3.688151 4.254621 2.550260 5.272747 6.411899 5.955479 7.644245 7.450442 1.523033 0.000000 3.720730 3.442841 4.060349 3.335354 5.581689 6.457272 6.393030 7.837293 7.787479 2.556047 1.419801 0.000000 4.871822 5.090902 5.318786 3.471066 6.397710 7.649460 6.871246 8.781555 8.420500 2.552508 1.418625 2.446910 0.000000 4.975127 4.723553 4.995613 4.599287 6.884388 7.708750 7.598977 9.097108 8.991100 3.853630 2.456093 1.412167 2.821970 0.000000 5.888527 6.034081 6.065194 4.701899 7.563582 8.733984 8.007715 9.924339 9.546675 3.855264 2.460646 2.829413 1.413813 2.447169 0.000000 5.933164 5.884242 5.927151 5.165660 7.776231 8.761623 8.331918 10.067228 9.805222 4.364942 2.842131 2.452287 2.448116 1.415326 1.413888 0.000000 2.406230 3.006499 3.736793 2.904921 1.102144 2.223280 2.237338 2.907040 3.117512 3.788447 5.152455 5.639840 6.241930 7.015743 7.510958 7.847235 0.000000 3.242288 3.127701 4.139521 4.734980 2.214730 1.101431 3.448658 2.241949 3.450641 5.456052 6.545441 6.517992 7.855594 7.793665 8.944801 8.919288 2.484577 0.000000 2.884769 3.370460 3.031169 4.622376 2.181032 1.107321 2.857782 2.193595 2.844375 5.641632 6.497477 6.345055 7.750417 7.478997 8.705256 8.586967 3.095286 1.790692 0.000000 2.788516 4.325722 2.559859 3.428718 2.179683 3.008645 1.106089 3.240240 2.210728 4.901126 5.747714 6.077594 6.607520 7.157371 7.614597 7.860798 3.048854 4.034413 2.994101 0.000000 3.395082 4.764203 3.895410 3.374213 2.197757 3.385165 1.101830 3.277907 2.244047 4.748323 5.915808 6.583673 6.667308 7.800755 7.873772 8.380500 2.426484 4.234756 3.910387 1.784663 0.000000 4.662248 5.168643 5.421445 5.643662 2.785512 2.191345 3.032546 1.106323 2.205204 6.655700 7.955742 8.265945 9.072015 9.591117 10.296175 10.530801 2.883850 2.490470 3.093367 3.975583 3.519481 0.000000 4.948922 5.504650 5.222021 6.319002 3.371610 2.214717 3.424870 1.103645 2.230741 7.441733 8.541291 8.611502 9.715546 9.820963 10.804101 10.853228 3.960224 2.726864 2.470339 3.979861 4.264461 1.781808 0.000000 4.551742 5.742894 4.352646 5.558615 3.199275 3.004718 2.206202 2.203401 1.104172 6.959966 7.926777 8.146960 8.879830 9.252354 9.905619 10.076206 4.039077 4.046518 2.986183 2.329733 2.969996 3.064591 2.418965 0.000000 4.990728 6.122265 5.286809 5.583540 3.241420 3.383448 2.226526 2.216725 1.103569 6.915067 8.112643 8.589911 8.990989 9.817868 10.172663 10.549987 3.629335 4.251114 3.903559 2.958182 2.409215 2.404421 2.803411 1.777972 0.000000 2.360662 3.542498 2.708066 1.040772 3.539869 4.896066 3.680587 5.813227 5.236486 2.120850 2.613105 3.354568 3.273294 4.410318 4.351953 4.829867 3.695860 5.424095 4.992697 3.344717 3.570638 6.238189 6.737681 5.637725 5.832694 0.000000 2.754467 2.340420 4.094122 2.105738 3.930158 4.961602 5.002216 6.198987 6.330373 1.107097 2.175562 2.749772 3.387004 4.126656 4.579656 4.875919 3.518065 4.863892 5.314999 5.172104 5.022072 6.314276 7.125084 7.010882 6.958941 2.943320 0.000000 3.710770 3.928799 4.856176 2.090331 4.616454 5.957249 5.259952 6.930404 6.722355 1.106427 2.178086 3.448006 2.675581 4.618314 4.078095 4.872771 4.102861 6.066433 6.399899 5.414740 4.915841 6.971345 7.961068 7.439372 7.148765 2.668108 1.786976 0.000000 3.168913 2.572258 3.591587 3.336705 5.030655 5.704646 6.008253 7.161709 7.283983 2.753051 2.177581 1.097031 3.438885 2.183598 3.926430 3.448607 5.149225 5.674001 5.545639 5.747217 6.352017 7.612104 7.867216 7.635634 8.154364 3.541753 2.576543 3.783657 0.000000 5.261776 5.625158 5.827222 3.583727 6.540340 7.907318 6.892167 8.905328 8.452232 2.753742 2.180601 3.441946 1.097818 3.919759 2.178710 3.441723 6.270176 8.150849 8.127251 6.716310 6.515730 9.105276 9.898762 8.980042 8.899068 3.415370 3.689205 2.439170 4.345135 0.000000 5.424183 5.017982 5.286303 5.382258 7.360174 8.002493 8.130601 9.444949 9.432152 4.729175 3.446566 2.174730 3.917659 1.095694 3.440521 2.180219 7.580741 8.038685 7.654798 7.645050 8.455407 10.000240 10.075106 9.617735 10.329371 5.208636 4.843423 5.577485 2.511584 5.015443 0.000000 6.858983 7.086360 6.997690 5.536940 8.461409 9.694226 8.799676 10.823569 10.356462 4.730419 3.451649 3.925298 2.179184 3.441557 1.095894 2.180078 8.380442 9.941643 9.687576 8.393289 8.574368 11.175727 11.726949 10.711429 10.921872 5.120611 5.518219 4.769441 5.022312 2.507210 4.347877 0.000000 6.925999 6.858369 6.782638 6.227299 8.796275 9.737447 9.317841 11.054443 10.775751 5.460785 3.937998 3.444903 3.441957 2.182134 2.180410 1.095868 8.910503 9.900125 9.496920 8.785723 9.387853 11.556769 11.806070 10.988885 11.539060 5.831286 5.952336 5.948802 4.354276 4.347517 2.513057 2.512583 0.000000 1.3878774 0.2020034 0.1947853 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7962 LenP2D= 25269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 195 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1068.96060170164 -1068.98804202782 -0.027440326179 -1069.37629985863 -0.388257830809 -1069.47356368869 -0.097263830062 -1069.54098401640 -0.067420327707 -1069.54289402812 -0.001910011722 -1069.54345551477 -0.000561486644 -1069.54364044624 -0.000184931477 -1069.54365375208 -0.000013305838 -1069.54372807883 -0.000074326748 -1069.54372717910 0.000000899731 -1069.54372871076 -0.000001531660 -1069.54372871099 -0.000000000233 -1069.54372874413 -0.000000033137 -1069.54372874649 -0.000000002363 -1069.54372874669 -0.000000000200 -1069.54372874670 -0.000000000005 -1069.54372874668 0.000000000015 -1069.54372875 18 1.066791674110e+03 -5.041055764572e+03 1.639248854612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46814615e-01 -1.16588304e+00 6.35878095e-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 16 8 8 7 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 0.013415103 -0.114457476 0.052953516 -0.049922530 0.137831630 0.103477898 0.012631777 0.021756212 -0.184066315 -0.028904007 -0.033842229 0.014401954 0.056597361 -0.026086092 0.027216690 0.000100050 0.015714157 0.003526544 -0.004457563 -0.008844167 -0.011441406 0.008072361 0.004913827 0.004441059 0.007015447 -0.008090958 -0.002734845 0.002228694 -0.006675239 0.015269307 0.007571891 -0.004181118 0.007505045 0.007200952 0.011159784 0.003414909 -0.000576572 -0.004827431 -0.000064810 -0.000622279 0.009588355 -0.001191460 -0.008057548 -0.006417653 -0.003896496 -0.008888096 0.003891405 -0.004013096 -0.008007780 0.006708268 -0.009604216 -0.001314324 0.000349036 -0.001282636 -0.001892106 -0.001999957 -0.001473732 -0.001611295 0.002418156 0.003866019 -0.001348458 -0.000002422 0.000044172 -0.000080108 -0.000317228 0.001179196 0.000098191 0.001272064 0.000324205 -0.000375975 -0.000770610 -0.000862698 0.000206091 -0.000862072 0.000801088 0.008506253 0.005717939 -0.003207495 0.000936711 -0.003386375 -0.008452391 0.001023249 0.004341988 -0.003685090 -0.001053379 -0.001891304 -0.000395086 0.000873125 -0.006454246 0.001670369 -0.000571653 0.004519361 -0.000345523 -0.004185816 -0.002981557 -0.001440004 -0.004607767 0.001905955 -0.001934671 0.184066315 0.030465238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.61963274473 -1069.61963302277 -0.000000278034 -1069.61970985346 -0.000076830698 -1069.61970590100 0.000003952467 -1069.61971029492 -0.000004393923 -1069.61971034096 -0.000000046041 -1069.61971034503 -0.000000004065 -1069.61971034555 -0.000000000522 -1069.61971034578 -0.000000000234 -1069.61971034576 0.000000000022 -1069.61971035 10 1.065135733967e+03 -4.945929383882e+03 1.593069777363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.285626 -18.763717 -18.762681 -14.033933 -9.961587 -9.939684 -9.916056 -9.915464 -9.914230 -9.910059 -9.908559 -9.908439 -9.907868 -9.906876 -9.905078 -9.901248 -7.877372 -5.897454 -5.895870 -5.893849 -0.966182 -0.874488 -0.830789 -0.786451 -0.773856 -0.697539 -0.679980 -0.673700 -0.661117 -0.624761 -0.591372 -0.546775 -0.531107 -0.529637 -0.522018 -0.473410 -0.466334 -0.455418 -0.444079 -0.423633 -0.413571 -0.405365 -0.398188 -0.388872 -0.383703 -0.374209 -0.371515 -0.355631 -0.345472 -0.330040 -0.323829 -0.314765 -0.314419 -0.311710 -0.308959 -0.297507 -0.293008 -0.267234 -0.241829 -0.239590 -0.235740 -0.226401 -0.226072 -0.215034 -0.089314 -0.044834 -0.038949 -0.034484 -0.010807 0.011613 0.066119 0.076579 0.088536 0.091924 0.094415 0.100775 0.104369 0.120779 0.123705 0.126053 0.131568 0.138510 0.144296 0.149513 0.155759 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22.662131 22.674222 22.776552 31.438927 41.425662 41.446541 191.566172 121.098044 29.119185 29.119300 22.048023 15.956413 15.957230 15.955747 15.957315 15.957522 15.958387 15.955292 15.958639 15.956050 15.956300 15.955910 15.954798 18.406091 17.468085 17.474115 17.476312 2.556473 2.846777 1.898043 1.379751 1.528996 1.756563 1.661128 1.607764 1.414268 1.880245 2.051629 1.425485 1.464051 1.359331 1.529933 1.386360 1.091493 1.058981 1.666153 1.575940 1.306742 1.427385 1.380438 1.104768 2.052425 1.257515 1.241541 1.441047 1.440501 1.335783 1.070663 1.298007 1.293871 1.174277 1.382985 1.373255 1.143739 1.916496 2.063215 2.249647 2.328045 1.305387 1.546233 1.605781 3.111910 1.899364 1.433345 2.451824 2.606976 2.729036 1.256322 1.104577 1.432422 1.134609 1.285467 1.300909 1.289846 1.347457 1.191931 1.229817 1.165234 1.238097 1.307576 1.361807 1.314686 1.383800 1.311001 1.309240 1.438004 1.295184 1.301783 1.391761 1.332681 0.909302 1.254277 1.260906 1.250775 1.357396 1.426293 1.280869 1.312060 1.304252 1.374037 1.510285 1.351577 1.630160 1.743170 1.548293 1.947386 1.732006 1.727374 1.328090 1.706663 1.521567 1.728204 1.434743 1.646063 1.759530 2.010504 1.800657 2.190301 2.447143 2.590741 2.062497 2.180087 2.243932 2.197611 2.248881 1.760520 1.871488 1.967551 2.164859 2.264434 2.085601 2.327284 2.497217 2.210480 2.867892 2.394367 2.309598 2.067875 2.383234 2.490818 2.677012 2.730089 2.686462 2.606190 2.613435 2.713812 2.699399 2.759175 2.852380 2.906571 3.048985 2.858086 2.891346 3.044243 2.947238 3.120652 3.013489 3.089071 3.041788 3.026464 2.549663 3.000363 2.660318 2.622460 2.626074 2.691554 2.595441 2.606950 2.845181 2.865913 3.149751 3.012087 2.935447 3.120724 3.067075 4.442247 2.946645 3.031094 4.553649 13.870396 13.859810 13.816535 29.716873 57.410165 57.419460 57.411211 57.406606 57.411897 57.410572 57.400568 57.371506 57.384371 57.373077 57.394690 57.381305 80.073502 105.855716 105.853332 495.313899 1.065135733967D+03 PT39653.900S Fri Jan 5 12:17:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N 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 1.160954 -0.575545 -0.570496 -0.569396 -0.400105 -0.411517 -0.423143 -0.431974 -0.439081 -0.575709 0.444588 -0.354852 -0.409719 -0.235635 -0.228218 -0.237532 0.298820 0.247987 0.248807 0.262901 0.241868 0.229267 0.225723 0.226775 0.228153 0.333262 0.259350 0.230456 0.296048 0.235648 0.231735 0.228455 0.232124 0.00000 -9.93968 -9.91606 -9.91546 -9.91423 -9.91006 -9.90856 -9.90844 -9.90787 -9.90688 -9.90508 -9.90125 -7.87737 -5.89745 -5.89587 -5.89385 -0.96618 -0.87449 -0.83079 -0.78645 -0.77386 -0.69754 -0.67998 -0.67370 -0.66112 -0.62476 -0.59137 -0.54677 -0.53111 -0.52964 -0.52202 -0.47341 -0.46633 -0.45542 -0.44408 -0.42363 -0.41357 -0.40537 -0.39819 -0.38887 -0.38370 -0.37421 -0.37152 -0.35563 -0.34547 -0.33004 -0.32383 -0.31477 -0.31442 -0.31171 -0.30896 -0.29751 -0.29301 -0.26723 -0.24183 -0.23959 -0.23574 -0.22640 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74109 1.22728 0.97866 1.00471 1.15275 0.58564 1.79830 1.79563 1.79576 0.21012 0.20996 0.20819 0.70340 0.67405 0.69504 0.54948 0.45907 0.26383 1.13286 0.85892 0.97697 1.02289 1.21300 1.03898 1.00882 0.49972 0.40523 0.39416 1.13287 0.85891 0.97840 1.01946 1.23005 1.19305 0.83385 0.51589 0.48787 0.30093 1.15984 0.83044 0.86672 0.86395 0.98268 0.93973 0.97536 0.29717 0.35937 0.19508 1.17455 0.81387 0.73392 0.70490 0.75104 0.87546 0.92134 0.04815 0.12210 0.19399 1.17429 0.81423 0.72546 0.62727 0.82723 0.88877 0.94677 0.03947 0.10826 0.24223 1.17428 0.81426 0.72376 0.63140 0.86221 0.90498 0.89805 0.09433 0.16755 0.15400 1.17432 0.81426 0.72554 0.62445 0.87961 0.87330 0.89527 0.14896 0.13912 0.15349 1.17432 0.81428 0.72504 0.62191 0.84572 0.89844 0.90274 0.10050 0.17373 0.16524 1.17430 0.81415 0.72846 0.72054 0.81981 0.96125 0.86479 0.07908 0.29233 0.13171 1.17441 0.81405 0.75694 0.38285 0.87557 0.91174 0.79394 -0.06575 -0.20067 0.14456 1.17440 0.81405 0.75448 0.56501 0.90882 0.91653 0.78254 0.13903 0.09905 0.19361 1.17441 0.81408 0.75311 0.54549 0.88822 0.92485 0.79406 0.07119 0.20312 0.22435 1.17442 0.81414 0.75685 0.52257 0.88377 0.93411 0.78390 0.00946 0.14543 0.19789 1.17442 0.81417 0.75611 0.51819 0.89771 0.91700 0.78828 0.12568 0.03453 0.19677 1.17443 0.81418 0.75651 0.53025 0.90152 0.90753 0.79073 0.13770 -0.00177 0.22338 0.50981 0.18780 0.51237 0.22816 0.50814 0.25529 0.50724 0.22759 0.51386 0.24558 0.51451 0.27112 0.51381 0.25647 0.51487 0.25859 0.51532 0.26109 0.49019 0.19716 0.50297 0.21301 0.51018 0.24491 0.50976 0.21659 0.51599 0.25356 0.51561 0.25495 0.51611 0.25777 0.51585 0.25500 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 S O O N 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 0.947029 -0.551562 -0.551272 -0.470335 -0.339318 -0.393981 -0.424811 -0.428312 -0.421914 -0.586420 0.412363 -0.347529 -0.392872 -0.222547 -0.222855 -0.234444 0.302388 0.259475 0.236570 0.265166 0.240560 0.214371 0.229719 0.226542 0.223591 0.312649 0.284015 0.244919 0.273646 0.230446 0.229447 0.226123 0.229152 0.00000 6.93331655e-01 -1.34646360e+00 2.99452417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7623 -3.4224 0.7611 3.9240 -81.5646 -102.0141 -108.9952 -1.7808 5.0219 -1.5803 15.9600 -4.4895 -11.4705 -1.7808 5.0219 -1.5803 4.5315 40.7478 -13.6561 -23.2923 6.5761 -29.8771 -0.9392 5.0693 -13.0274 6.5665 -6013.2010 -726.3884 -478.4954 159.8710 94.0261 137.5072 -8.8670 -73.8604 3.3446 -1120.0896 -1180.6901 -209.4536 -27.0781 -17.7100 40.8546 0 -1069.6197103 8.667E-9 2.401E-4 11.865902,-3.3378304,-8.5280716,-1.3239842,3.7336783,-1.1749081 C01 [X(C12H17N1O2S1)] 0.6933317 -1.3464636 0.2994524 @ -0.000251152 0.000533525 0.000417674 0.000262476 -0.000275955 -0.000713745 -0.000020782 -0.000062037 0.000389341 0.001004388 -0.000378374 -0.000401077 -0.000222038 0.000030222 0.000105468 0.000278726 -0.000013522 -0.000035816 0.000036122 -0.000207742 -0.000260448 -0.000212197 0.000247828 0.000120071 -0.000089232 -0.000016808 -0.000099444 -0.001055704 0.000506061 0.000665218 0.000151991 -0.000398852 0.000077051 -0.000095409 0.000185991 -0.000275139 0.000046722 0.000124081 0.000183836 0.000130122 -0.000035885 0.000081836 -0.000060352 0.000116563 -0.000051848 -0.000067106 -0.000098984 0.000014281 -0.000015074 -0.000195234 0.000015417 0.000023912 -0.000081761 -0.000073853 0.000053852 -0.000011950 -0.000069914 0.000064065 -0.000079847 -0.000093599 0.000124345 0.000078884 0.000272443 -0.000040021 -0.000034247 0.000070695 0.000043811 -0.000080368 0.000103261 -0.000163506 0.000151589 -0.000020661 -0.000033417 -0.000011917 -0.000119841 -0.000130969 0.000121689 -0.000034210 0.000096388 -0.000039582 -0.000107544 0.000143333 -0.000086222 -0.000270054 -0.000035183 0.000026519 0.000097875 0.000010409 -0.000019694 -0.000032773 0.000014513 0.000004250 0.000006864 0.000008939 -0.000011509 0.000030813 -0.000001973 0.000013285 0.000007819 222.19889999999992 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229601 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13715.inp" -scrdir="/scratch/" chk=000229601-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 000229601 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.001052 0.000242 0.122977 0.029966 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.725368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.1041465662 202 464 202 64 64 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 33 33 33 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638322 0.000000 1.633654 2.846756 0.000000 1.902630 2.861674 2.878055 0.000000 1.943359 2.896696 2.915688 2.974220 0.000000 2.861392 3.305502 3.507119 4.355751 1.538372 0.000000 2.879483 4.235529 3.217408 3.470138 1.542193 2.475227 0.000000 4.140663 4.801851 4.623524 5.345151 2.388487 1.552857 2.500808 0.000000 4.120337 5.243197 4.320727 4.992751 2.460774 2.464699 1.569312 1.560397 0.000000 2.840037 2.998162 3.930596 1.500885 4.101525 5.342114 4.868952 6.474068 6.335179 0.000000 3.642264 3.688151 4.254621 2.550260 5.272746 6.411899 5.955479 7.644245 7.450442 1.523032 0.000000 3.720730 3.442841 4.060348 3.335354 5.581689 6.457272 6.393030 7.837293 7.787479 2.556047 1.419801 0.000000 4.871822 5.090902 5.318785 3.471066 6.397710 7.649460 6.871246 8.781555 8.420500 2.552508 1.418625 2.446910 0.000000 4.975127 4.723553 4.995613 4.599286 6.884387 7.708750 7.598977 9.097108 8.991100 3.853630 2.456094 1.412167 2.821969 0.000000 5.888527 6.034081 6.065194 4.701899 7.563582 8.733984 8.007715 9.924339 9.546675 3.855264 2.460646 2.829413 1.413813 2.447169 0.000000 5.933164 5.884242 5.927150 5.165660 7.776231 8.761623 8.331918 10.067228 9.805222 4.364943 2.842132 2.452287 2.448116 1.415326 1.413888 0.000000 2.406230 3.006499 3.736793 2.904922 1.102145 2.223280 2.237339 2.907040 3.117512 3.788447 5.152455 5.639840 6.241930 7.015743 7.510958 7.847235 0.000000 3.242288 3.127702 4.139522 4.734981 2.214730 1.101431 3.448658 2.241949 3.450641 5.456052 6.545441 6.517992 7.855594 7.793665 8.944801 8.919289 2.484577 0.000000 2.884769 3.370460 3.031169 4.622377 2.181032 1.107321 2.857782 2.193595 2.844376 5.641632 6.497477 6.345054 7.750417 7.478996 8.705255 8.586967 3.095287 1.790693 0.000000 2.788516 4.325722 2.559859 3.428717 2.179683 3.008644 1.106089 3.240240 2.210728 4.901126 5.747714 6.077594 6.607520 7.157371 7.614597 7.860798 3.048855 4.034413 2.994100 0.000000 3.395082 4.764204 3.895410 3.374213 2.197757 3.385165 1.101829 3.277907 2.244047 4.748323 5.915808 6.583673 6.667308 7.800755 7.873772 8.380500 2.426484 4.234756 3.910387 1.784663 0.000000 4.662247 5.168642 5.421445 5.643662 2.785511 2.191344 3.032546 1.106323 2.205203 6.655700 7.955741 8.265944 9.072015 9.591116 10.296175 10.530801 2.883849 2.490468 3.093367 3.975582 3.519481 0.000000 4.948922 5.504650 5.222021 6.319002 3.371611 2.214717 3.424871 1.103645 2.230741 7.441734 8.541291 8.611502 9.715546 9.820963 10.804101 10.853228 3.960224 2.726864 2.470340 3.979860 4.264461 1.781808 0.000000 4.551742 5.742894 4.352646 5.558615 3.199276 3.004718 2.206202 2.203400 1.104172 6.959966 7.926777 8.146960 8.879830 9.252354 9.905619 10.076206 4.039077 4.046518 2.986182 2.329733 2.969997 3.064591 2.418964 0.000000 4.990728 6.122266 5.286809 5.583541 3.241421 3.383449 2.226526 2.216726 1.103569 6.915067 8.112643 8.589911 8.990989 9.817868 10.172664 10.549988 3.629336 4.251114 3.903559 2.958182 2.409215 2.404422 2.803412 1.777972 0.000000 2.360662 3.542498 2.708066 1.040771 3.539869 4.896066 3.680586 5.813227 5.236486 2.120850 2.613104 3.354568 3.273293 4.410317 4.351953 4.829867 3.695860 5.424095 4.992697 3.344718 3.570638 6.238188 6.737681 5.637726 5.832694 0.000000 2.754468 2.340420 4.094122 2.105739 3.930159 4.961602 5.002217 6.198988 6.330373 1.107098 2.175562 2.749772 3.387004 4.126656 4.579656 4.875919 3.518066 4.863893 5.315000 5.172105 5.022072 6.314276 7.125085 7.010883 6.958942 2.943320 0.000000 3.710771 3.928800 4.856176 2.090331 4.616454 5.957249 5.259953 6.930404 6.722355 1.106427 2.178085 3.448006 2.675581 4.618313 4.078095 4.872771 4.102861 6.066433 6.399900 5.414740 4.915842 6.971345 7.961069 7.439373 7.148766 2.668108 1.786976 0.000000 3.168913 2.572258 3.591587 3.336705 5.030654 5.704646 6.008253 7.161709 7.283983 2.753052 2.177581 1.097031 3.438885 2.183598 3.926430 3.448608 5.149225 5.674001 5.545638 5.747217 6.352017 7.612103 7.867216 7.635634 8.154364 3.541753 2.576543 3.783657 0.000000 5.261777 5.625158 5.827221 3.583727 6.540340 7.907318 6.892167 8.905329 8.452232 2.753742 2.180601 3.441946 1.097818 3.919759 2.178710 3.441723 6.270176 8.150850 8.127251 6.716310 6.515730 9.105275 9.898763 8.980043 8.899069 3.415370 3.689205 2.439170 4.345135 0.000000 5.424184 5.017982 5.286303 5.382258 7.360174 8.002493 8.130601 9.444949 9.432153 4.729175 3.446565 2.174729 3.917658 1.095693 3.440521 2.180218 7.580741 8.038686 7.654799 7.645050 8.455407 10.000240 10.075106 9.617735 10.329371 5.208636 4.843423 5.577484 2.511584 5.015443 0.000000 6.858983 7.086360 6.997689 5.536939 8.461409 9.694226 8.799675 10.823569 10.356463 4.730418 3.451649 3.925298 2.179183 3.441557 1.095893 2.180077 8.380441 9.941643 9.687576 8.393289 8.574368 11.175726 11.726949 10.711429 10.921872 5.120611 5.518218 4.769440 5.022311 2.507210 4.347876 0.000000 6.926000 6.858370 6.782638 6.227300 8.796276 9.737447 9.317842 11.054443 10.775752 5.460785 3.937999 3.444903 3.441957 2.182134 2.180410 1.095868 8.910504 9.900126 9.496920 8.785724 9.387854 11.556768 11.806071 10.988886 11.539061 5.831286 5.952337 5.948802 4.354276 4.347517 2.513056 2.512583 0.000000 C12H17NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,8,9,12,13,6,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,14.1,15.1/rA:33SO1O1NCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3878774 0.2020034 0.1947853 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= 9045 NPrTT= 44937 LenC2= 7962 LenP2D= 25269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1069.00047889454 -1068.67271742583 0.327761468709 -1068.92670442661 -0.253987000786 -1068.68521625166 0.241488174951 -1069.56130489758 -0.876088645922 -1069.42581887376 0.135486023825 -1069.61048573131 -0.184666857549 -1069.61908249997 -0.008596768660 -1069.61955550196 -0.000473001993 -1069.61960036708 -0.000044865119 -1069.61961777806 -0.000017410980 -1069.61962103069 -0.000003252626 -1069.61970774135 -0.000086710666 -1069.61970739158 0.000000349767 -1069.61970798579 -0.000000594207 -1069.61970798955 -0.000000003757 -1069.61970814930 -0.000000159755 -1069.61970815178 -0.000000002478 -1069.61970815254 -0.000000000757 -1069.61970815262 -0.000000000085 -1069.61970815266 -0.000000000034 -1069.61970815 21 1.065135767394e+03 -4.945929331170e+03 1.593069709057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 3.19D+02 6.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 2.19D+02 3.82D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 6.12D-01 1.27D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.20D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.70D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 1.82D-12 9.25D-08. 3 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 5.42D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.583 -4.475 150.765 -11.273 -5.056 121.440 333.771 -13.466 339.384 -27.619 -15.291 278.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.300S Fri Jan 5 12:29:18 2018 -88.28563 -18.76371 -18.76270 -14.03394 -9.96158 -9.93969 -9.91605 -9.91546 -9.91423 -9.91005 -9.90856 -9.90844 -9.90787 -9.90688 -9.90508 -9.90125 -7.87738 -5.89746 -5.89587 -5.89385 -0.96618 -0.87449 -0.83079 -0.78645 -0.77386 -0.69754 -0.67998 -0.67370 -0.66112 -0.62476 -0.59137 -0.54677 -0.53111 -0.52963 -0.52202 -0.47341 -0.46634 -0.45541 -0.44408 -0.42363 -0.41357 -0.40536 -0.39819 -0.38887 -0.38371 -0.37421 -0.37152 -0.35563 -0.34547 -0.33004 -0.32383 -0.31476 -0.31442 -0.31171 -0.30896 -0.29751 -0.29301 -0.26724 -0.24184 -0.23959 -0.23574 -0.22640 -0.22607 -0.21504 -0.08932 -0.04483 -0.03895 -0.03449 -0.01081 0.01161 0.06612 0.07659 0.08853 0.09192 0.09441 0.10078 0.10437 0.12078 0.12371 0.12606 0.13157 0.13851 0.14429 0.14951 0.15575 0.16287 0.16703 0.17218 0.17730 0.18569 0.19176 0.20367 0.21606 0.22225 0.23770 0.24317 0.25716 0.26093 0.26474 0.27206 0.28258 0.28360 0.28848 0.29518 0.29755 0.30524 0.31754 0.33012 0.33587 0.35298 0.35617 0.35807 0.36813 0.37094 0.37746 0.38364 0.39572 0.40114 0.40298 0.40919 0.41741 0.42457 0.42763 0.43173 0.43819 0.45754 0.46595 0.48343 0.48646 0.50617 0.50843 0.55175 0.56013 0.57645 0.60024 0.61207 0.62380 0.62916 0.63743 0.64643 0.65729 0.69360 0.70395 0.73114 0.73481 0.77720 0.79285 0.79677 0.81898 0.82503 0.87186 0.89479 0.90665 0.91697 0.93389 0.95696 0.96439 0.97599 0.98321 0.99064 1.00892 1.01733 1.02284 1.05247 1.05900 1.07970 1.11001 1.11441 1.12134 1.13725 1.18042 1.21269 1.22228 1.23641 1.27507 1.30942 1.35899 1.37301 1.41509 1.45525 1.49811 1.58996 5.10671 5.12544 5.19275 7.33385 22.29375 22.44775 22.52906 22.55303 22.57277 22.59147 22.61250 22.64358 22.65653 22.66213 22.67422 22.77655 31.43892 41.42566 41.44654 191.56617 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 S O O N 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 0.947002 -0.551565 -0.551238 -0.470299 -0.339303 -0.393818 -0.424804 -0.428372 -0.421890 -0.586573 0.412380 -0.347600 -0.392866 -0.222567 -0.222847 -0.234422 0.302379 0.259451 0.236522 0.265141 0.240555 0.214375 0.229718 0.226535 0.223591 0.312652 0.284043 0.244954 0.273684 0.230463 0.229459 0.226120 0.229139 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 S O O N C C C C C C C C C C C C 0.947002 -0.551565 -0.551238 -0.157647 -0.036924 0.102155 0.080893 0.015721 0.028237 -0.057576 0.412380 -0.073917 -0.162403 0.006892 0.003273 -0.005283 0.00000 7.63677201e-01 1.30521718e+00 -3.10346202e-01 2.27582536e+02 -4.47495197e+00 1.50765485e+02 -1.12730792e+01 -5.05630369e+00 1.21439623e+02 -22.3588 -10.3191 -5.2817 -0.0027 -0.0011 -0.0010 11.1197 19.6698 30.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.8330 18.5145 30.6460 37.1112 46.9128 81.1864 134.9676 146.2206 178.6605 198.8079 214.1463 224.6353 283.3219 314.4812 327.0358 375.5507 403.8288 419.3610 462.4285 471.7121 518.1950 578.4843 592.2481 616.8526 683.9034 709.5801 753.1151 772.6211 780.1686 801.6433 832.4536 843.9449 862.7802 885.3577 900.0427 908.8224 932.5300 936.4634 938.8398 959.3257 985.8544 988.8555 998.1936 1004.6954 1015.3583 1027.4974 1054.2665 1085.7601 1098.0582 1139.5783 1169.4859 1173.0597 1190.1206 1190.5011 1202.6190 1215.9820 1228.2737 1257.4634 1265.1434 1282.7029 1286.3856 1303.4159 1311.4200 1325.0298 1333.0323 1374.5108 1384.7326 1441.3045 1447.2274 1466.2478 1468.2429 1475.6935 1483.4638 1488.6847 1592.7782 1612.8696 2991.3444 3002.2165 3004.0127 3006.2906 3020.6522 3045.6650 3062.2579 3071.6202 3080.6838 3093.2637 3104.8794 3112.6769 3123.7217 3133.3981 3146.4145 3163.1704 3340.9829 2.2858 5.0632 5.0307 3.3229 3.2976 5.2332 4.5205 2.8444 4.2143 5.4661 4.8435 4.9361 5.0863 2.7462 6.9728 2.9788 2.8550 5.7244 2.6943 3.8987 6.0183 3.1606 2.3512 6.2757 4.4579 1.7953 2.8859 1.7309 1.2395 8.0220 1.9556 2.5125 1.2538 2.9116 2.4519 3.7172 1.5248 1.8493 2.1782 1.8726 1.3693 6.0172 1.3132 1.4556 2.4554 2.2309 2.5904 1.5573 3.1446 1.2132 1.4078 1.0556 1.4399 1.1323 1.3239 2.0145 1.2971 1.1676 1.3325 1.2023 1.2009 1.1903 1.4256 1.4107 1.2485 1.3149 5.0199 2.0468 1.1304 1.0810 1.0835 1.0818 2.2305 1.0947 6.0176 5.9552 1.0595 1.0647 1.0628 1.0623 1.0641 1.1027 1.1005 1.0909 1.1006 1.1009 1.1010 1.0876 1.0873 1.0915 1.0959 1.1014 1.0744 0.0005 0.0010 0.0028 0.0027 0.0043 0.0203 0.0485 0.0358 0.0793 0.1273 0.1309 0.1468 0.2406 0.1600 0.4394 0.2475 0.2743 0.5931 0.3395 0.5111 0.9522 0.6232 0.4859 1.4069 1.2285 0.5326 0.9644 0.6088 0.4445 3.0373 0.7985 1.0543 0.5499 1.3447 1.1703 1.8090 0.7813 0.9555 1.1312 1.0154 0.7841 3.4666 0.7709 0.8657 1.4915 1.3877 1.6964 1.0816 2.2339 0.9283 1.1344 0.8558 1.2016 0.9455 1.1281 1.7550 1.1530 1.0878 1.2566 1.1655 1.1708 1.1914 1.4446 1.4592 1.3071 1.4636 5.6712 2.5051 1.3949 1.3692 1.3761 1.3881 2.8921 1.4294 8.9946 9.1274 5.5856 5.6541 5.6508 5.6567 5.7206 6.0264 6.0802 6.0642 6.1545 6.2065 6.2538 6.2083 6.2507 6.3139 6.3921 6.4932 7.0659 0.2844 1.4089 0.6015 1.5483 0.0900 0.9082 2.5079 2.9588 0.5839 3.0455 24.8723 6.1920 5.7979 4.1226 1.8417 20.0475 0.8522 28.9769 23.4952 34.7456 48.7527 23.8044 1.2681 0.1592 12.1872 58.0765 79.6194 28.2248 6.9495 41.8350 13.0143 140.6609 0.5451 0.2670 14.8261 39.0133 15.6273 3.7923 7.5128 1.2966 0.0644 0.1025 3.2793 3.8446 7.4207 5.7955 4.5323 12.1468 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