Gaussian 09 GINC-KIMIK2072 CBGUSER 000004314 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-639.inp" -scrdir="/scratch/" chk=000004314.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 5 6 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 16 17 17 18 19 19 20 20 21 2 3 4 11 9 32 13 41 42 7 8 22 23 9 24 25 10 26 27 28 29 13 30 31 12 15 14 16 33 34 17 19 18 35 20 36 18 37 38 21 39 21 40 43 1.4505 1.4502 1.7 1.7677 1.479 1.0274 1.4583 1.0191 1.0192 1.5324 1.5321 1.0966 1.0972 1.5258 1.097 1.0964 1.5309 1.0971 1.0971 1.0948 1.0951 1.5286 1.0971 1.0972 1.3989 1.3906 1.4153 1.4044 1.0953 1.0955 1.4045 1.4043 1.3918 1.0853 1.3951 1.0821 1.3952 1.088 1.0862 1.3951 1.088 1.3918 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 9 13 13 41 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 4 4 4 7 7 28 8 8 8 13 13 30 1 1 12 11 11 14 5 5 5 10 10 33 12 12 17 11 11 18 12 12 20 14 14 18 15 15 17 14 14 21 16 16 21 19 19 20 1 1 1 1 1 1 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 11 4 11 11 9 32 32 41 42 42 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 13 30 31 30 31 31 12 15 15 14 16 16 10 33 34 33 34 34 17 19 19 18 35 35 20 36 36 18 37 37 17 38 38 21 39 39 21 40 40 20 43 43 120.2045 109.3682 107.963 108.9072 106.9605 101.8575 119.955 118.7371 115.7619 109.3639 109.6848 106.2825 113.3796 109.9002 109.0959 108.5487 108.9281 106.7727 112.4743 109.1523 109.4929 109.6555 108.8539 107.0644 113.5128 109.028 108.882 109.1295 109.3107 106.7573 110.4488 110.4719 108.6064 109.6232 109.2782 108.3686 111.0489 109.3669 109.3331 110.0165 109.8434 107.1463 122.4446 116.1332 121.4222 118.9095 121.8141 119.2764 110.3382 108.9554 109.3626 110.1335 110.2435 107.7551 119.28 119.2766 121.4434 119.667 122.6058 117.7266 120.6718 124.1515 115.1333 120.6824 120.5291 118.7885 120.0389 120.0477 119.9134 120.6837 120.5323 118.784 120.0522 120.0097 119.9358 120.0393 119.9526 120.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 32 32 32 41 41 41 42 42 42 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 1 1 15 15 1 1 12 12 11 11 16 16 11 11 14 14 12 12 19 19 12 12 17 17 11 11 35 35 12 12 36 36 14 14 37 37 14 14 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 4 4 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 9 32 9 32 9 32 12 15 12 15 12 15 7 28 29 7 28 29 10 33 34 10 33 34 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 4 28 29 4 28 29 4 28 29 13 30 31 13 30 31 13 30 31 5 33 34 5 33 34 5 33 34 14 16 14 16 18 35 18 35 17 19 17 19 20 36 20 36 18 37 18 37 21 39 21 39 17 38 17 38 21 40 21 40 15 38 15 38 20 43 20 43 19 43 19 43 -54.076 153.2875 172.7603 20.1237 59.9931 -92.6434 -174.9502 5.1053 -44.2735 135.7821 69.9433 -110.0012 152.3058 30.854 -87.8711 -54.2776 -175.7295 65.5454 -176.8335 62.1388 -55.4073 -60.6427 178.3297 60.7836 -177.3877 60.6734 -56.2286 60.9393 -60.9996 -177.9016 -55.8107 -177.7496 65.3484 178.6631 56.7873 -59.3347 -58.9111 179.2132 63.0911 56.9922 -64.8836 178.9944 -61.0863 60.867 179.4963 60.5667 -177.48 -58.8508 177.3897 -60.657 57.9723 178.9334 -59.4632 57.5692 -59.2473 62.3561 179.3885 57.1698 178.7732 -64.1944 -179.1327 -58.8102 59.9656 59.6445 179.967 -61.2572 -58.0682 62.2543 -178.9699 -179.9511 0.0526 -0.0096 179.9941 179.969 0.2533 0.0239 -179.6918 -0.0064 -179.9947 179.99 0.0017 -179.9952 -2.5099 0.0085 177.4938 0.0079 179.9849 179.996 -0.027 -0.0192 -179.9729 179.9927 0.039 -0.0222 -179.936 179.7073 -0.2066 -0.0013 179.4454 -177.7028 1.744 0.0064 179.9204 -179.971 -0.057 0.0266 -179.8592 179.9811 0.0953 -0.0162 179.8695 -179.4634 0.4223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12431 LenP2D= 38221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.05D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00277 0.00295 0.00342 0.00373 0.00399 0.00436 0.00835 0.00925 0.01376 0.01667 0.01988 0.02005 0.02041 0.02087 0.02094 0.02098 0.02117 0.02124 0.02166 0.02172 0.02178 0.02182 0.02208 0.02221 0.02788 0.03427 0.03483 0.03499 0.03504 0.04408 0.04722 0.04798 0.04809 0.04820 0.04829 0.05549 0.05634 0.08325 0.08364 0.08450 0.08521 0.08578 0.09249 0.09525 0.10112 0.10626 0.12201 0.12237 0.12249 0.12375 0.12396 0.12844 0.13931 0.15443 0.15917 0.15963 0.15999 0.16000 0.16001 0.16007 0.16055 0.16131 0.17446 0.19231 0.21289 0.21852 0.21878 0.21890 0.21916 0.22007 0.22068 0.22312 0.22453 0.22802 0.23251 0.24018 0.24654 0.26205 0.27061 0.28458 0.29236 0.29322 0.29535 0.29858 0.30036 0.33991 0.33996 0.34002 0.34003 0.34006 0.34046 0.34070 0.34098 0.34198 0.34216 0.34333 0.34469 0.35041 0.35052 0.35247 0.35262 0.35307 0.35354 0.35774 0.35948 0.37990 0.39193 0.41820 0.42564 0.43311 0.43895 0.44276 0.44491 0.45184 0.45785 0.45860 0.46404 0.46692 0.47100 0.48985 0.54275 0.93857 RFO step: Lambda=-1.34613187D-07. 1 2 3 0.00154505 0.00000123 0.00000000 0.00001187 0.00001184 0.00001184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.07004 3.07085 3.48003 3.62908 2.80318 1.95579 2.79191 1.93614 1.93777 2.91682 2.91948 2.09039 2.09699 2.92361 2.09819 2.09639 2.91919 2.09967 2.09897 2.08832 2.10263 2.91428 2.10002 2.09152 2.70810 2.62544 2.75136 2.71359 2.09336 2.11589 2.71107 2.70915 2.70184 2.06987 2.64000 2.06976 2.63679 2.07170 2.06815 2.63701 2.07175 2.70250 2.06980 2.06939 2.13328 1.83677 1.85104 1.83193 1.92771 1.86629 2.02119 1.87906 2.01416 2.00099 1.98353 1.95245 1.96600 1.90362 1.90382 1.92184 1.91011 1.85507 1.98522 1.91584 1.91883 1.91106 1.87360 1.85437 1.97061 1.91193 1.90741 1.91059 1.90508 1.85461 1.90029 1.86794 1.96751 1.91446 1.92133 1.89122 1.97252 1.90555 1.92544 1.90590 1.89178 1.85914 2.11680 1.99755 2.16815 2.02356 2.18331 2.07632 1.93246 1.88365 1.98877 1.90080 1.89425 1.86102 2.08979 2.07617 2.11721 2.07233 2.08822 2.12263 2.09917 2.08396 2.09832 2.11794 2.06865 2.09659 2.09404 2.08310 2.10604 2.10970 2.07056 2.10292 2.11031 2.08743 2.08531 2.09439 2.09943 2.08928 -0.85842 3.14106 -3.13014 0.86935 1.10496 -1.17874 -3.06279 0.11678 -0.71719 2.46239 1.26679 -1.83682 2.87544 0.80726 -1.27038 -1.19005 3.02495 0.94731 2.98700 0.90811 -1.15512 -1.02006 -3.09895 1.12100 3.10031 0.95248 -1.08136 0.96094 -1.18689 3.06246 -1.05830 3.07705 1.04321 3.13419 1.00011 -1.02522 -1.01989 3.12921 1.10389 1.01319 -1.12090 3.13697 -1.13222 0.90650 2.98599 1.01823 3.05695 -1.14675 3.02419 -1.22028 0.85920 -3.13015 -1.00535 1.03206 -0.99531 1.12948 -3.11629 1.02794 -3.13045 -1.09304 -3.13738 -1.06887 0.95070 1.02121 3.08972 -1.17390 -0.99752 1.07099 3.09056 -3.06438 0.07814 0.03539 -3.10527 3.08625 -0.06096 -0.01608 3.11989 -0.02766 3.11970 3.11306 -0.02276 -3.11806 0.08661 0.02449 -3.05403 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-0.00002 -0.00006 0.00002 0.00002 -0.00004 -0.00003 -0.00008 0.00011 -0.00002 -0.00007 0.00008 0.00003 -0.00010 0.00007 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00009 0.00001 0.00008 -0.00010 0.00001 0.00009 -0.00010 -0.00094 0.00036 -0.00094 0.00036 -0.00088 0.00043 -0.00104 -0.00133 -0.00126 -0.00155 -0.00121 -0.00150 0.00036 0.00028 0.00029 -0.00082 -0.00090 -0.00089 -0.00121 -0.00127 -0.00124 -0.00092 -0.00098 -0.00095 0.00034 0.00044 0.00055 0.00038 0.00048 0.00059 0.00038 0.00048 0.00059 -0.00054 -0.00059 -0.00058 -0.00052 -0.00057 -0.00056 -0.00055 -0.00061 -0.00059 0.00055 0.00048 0.00071 0.00051 0.00045 0.00067 0.00049 0.00042 0.00065 -0.00131 -0.00128 -0.00124 -0.00133 -0.00130 -0.00126 -0.00127 -0.00124 -0.00119 0.00011 0.00023 0.00014 0.00003 0.00016 0.00007 0.00015 0.00027 0.00018 -0.00040 -0.00050 -0.00008 -0.00018 0.00045 0.00055 0.00016 0.00026 -0.00006 -0.00012 0.00004 -0.00003 0.00022 0.00050 0.00011 0.00039 0.00011 0.00017 0.00018 0.00024 -0.00011 -0.00004 -0.00018 -0.00011 -0.00010 -0.00012 -0.00020 -0.00022 -0.00007 -0.00007 -0.00035 -0.00036 -0.00003 -0.00001 -0.00009 -0.00007 0.00016 0.00007 0.00009 0.00000 -0.00007 0.00002 -0.00007 0.00002 3.06973 3.07070 3.47997 3.62893 2.80353 1.95588 2.79190 1.93611 1.93773 2.91682 2.91943 2.09037 2.09700 2.92351 2.09819 2.09642 2.91923 2.09966 2.09896 2.08831 2.10259 2.91428 2.10002 2.09153 2.70815 2.62538 2.75128 2.71367 2.09338 2.11590 2.71112 2.70921 2.70188 2.06988 2.63992 2.06977 2.63674 2.07170 2.06814 2.63695 2.07175 2.70257 2.06980 2.06939 2.13333 1.83677 1.85090 1.83182 1.92749 1.86682 2.02095 1.87883 2.01351 2.00103 1.98367 1.95252 1.96604 1.90366 1.90380 1.92177 1.91014 1.85506 1.98526 1.91585 1.91876 1.91096 1.87378 1.85431 1.97050 1.91191 1.90742 1.91070 1.90509 1.85460 1.90016 1.86788 1.96742 1.91462 1.92140 1.89129 1.97268 1.90556 1.92548 1.90584 1.89161 1.85915 2.11660 1.99768 2.16823 2.02349 2.18338 2.07632 1.93251 1.88374 1.98873 1.90078 1.89422 1.86097 2.08981 2.07619 2.11717 2.07230 2.08814 2.12273 2.09915 2.08389 2.09840 2.11797 2.06854 2.09666 2.09401 2.08303 2.10613 2.10967 2.07050 2.10301 2.11032 2.08751 2.08522 2.09440 2.09952 2.08918 -0.85937 3.14142 -3.13108 0.86971 1.10409 -1.17831 -3.06384 0.11544 -0.71845 2.46084 1.26558 -1.83832 2.87580 0.80754 -1.27009 -1.19088 3.02405 0.94642 2.98579 0.90684 -1.15636 -1.02099 -3.09993 1.12005 3.10066 0.95292 -1.08081 0.96133 -1.18641 3.06304 -1.05792 3.07753 1.04380 3.13365 0.99951 -1.02579 -1.02041 3.12864 1.10333 1.01264 -1.12150 3.13638 -1.13167 0.90698 2.98670 1.01874 3.05739 -1.14608 3.02468 -1.21986 0.85986 -3.13146 -1.00664 1.03082 -0.99664 1.12818 -3.11755 1.02667 -3.13169 -1.09423 -3.13727 -1.06864 0.95084 1.02125 3.08987 -1.17383 -0.99737 1.07126 3.09074 -3.06478 0.07765 0.03532 -3.10544 3.08670 -0.06041 -0.01593 3.12015 -0.02772 3.11958 3.11310 -0.02279 -3.11784 0.08710 0.02460 -3.05364 0.00235 -3.13368 3.13810 0.00207 0.00370 3.14121 -3.13210 0.00542 -0.01209 3.13528 3.13514 -0.00068 -0.00721 -3.13113 3.07050 -0.05343 0.01843 -3.12902 -3.12882 0.00692 0.01395 3.14125 -3.12350 0.00380 -0.01241 -3.13979 3.11154 -0.01585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000016 0.005738 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 5 6 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 16 17 17 18 19 19 20 20 21 2 3 4 11 9 32 13 41 42 7 8 22 23 9 24 25 10 26 27 28 29 13 30 31 12 15 14 16 33 34 17 19 18 35 20 36 18 37 38 21 39 21 40 43 1.6246 1.625 1.8416 1.9204 1.4834 1.035 1.4774 1.0246 1.0254 1.5435 1.5449 1.1062 1.1097 1.5471 1.1103 1.1094 1.5448 1.1111 1.1107 1.1051 1.1127 1.5422 1.1113 1.1068 1.4331 1.3893 1.456 1.436 1.1078 1.1197 1.4346 1.4336 1.4298 1.0953 1.397 1.0953 1.3953 1.0963 1.0944 1.3954 1.0963 1.4301 1.0953 1.0951 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 9 13 13 41 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 10 10 26 4 4 4 7 7 28 8 8 8 13 13 30 1 1 12 11 11 14 5 5 5 10 10 33 12 12 17 11 11 18 12 12 20 14 14 18 15 15 17 14 14 21 16 16 21 19 19 20 1 1 1 1 1 1 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 11 4 11 11 9 32 32 41 42 42 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 13 30 31 30 31 31 12 15 15 14 16 16 10 33 34 33 34 34 17 19 19 18 35 35 20 36 36 18 37 37 17 38 38 21 39 39 21 40 40 20 43 43 122.2279 105.2389 106.0567 104.9617 110.4494 106.9305 115.8054 107.6621 115.4029 114.6481 113.6478 111.8671 112.6434 109.0695 109.0809 110.1131 109.4413 106.2875 113.7446 109.7698 109.941 109.4956 107.3495 106.2474 112.9074 109.5456 109.2866 109.4686 109.1529 106.2611 108.8788 107.0249 112.7303 109.6907 110.084 108.3588 113.0173 109.18 110.3194 109.2 108.3908 106.521 121.2837 114.4514 124.226 115.9413 125.0946 118.9641 110.722 107.9254 113.9482 108.9078 108.5324 106.6288 119.7359 118.9559 121.3073 118.7356 119.6462 121.6175 120.2734 119.4023 120.2251 121.349 118.5246 120.1256 119.9795 119.3527 120.667 120.8767 118.6342 120.4887 120.9121 119.6008 119.4795 119.9994 120.2886 119.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 32 32 32 41 41 41 42 42 42 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 8 8 8 30 30 30 31 31 31 1 1 15 15 1 1 12 12 11 11 16 16 11 11 14 14 12 12 19 19 12 12 17 17 11 11 35 35 12 12 36 36 14 14 37 37 14 14 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 4 4 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 9 32 9 32 9 32 12 15 12 15 12 15 7 28 29 7 28 29 10 33 34 10 33 34 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 4 28 29 4 28 29 4 28 29 13 30 31 13 30 31 13 30 31 5 33 34 5 33 34 5 33 34 14 16 14 16 18 35 18 35 17 19 17 19 20 36 20 36 18 37 18 37 21 39 21 39 17 38 17 38 21 40 21 40 15 38 15 38 20 43 20 43 19 43 19 -49.1841 179.9695 -179.3437 49.8099 63.3097 -67.5367 -175.4852 6.6909 -41.0917 141.0843 72.5819 -105.242 164.7506 46.2524 -72.7874 -68.1851 173.3167 54.2769 171.1424 52.031 -66.1835 -58.4454 -177.5568 64.2286 177.6348 54.573 -61.9574 55.058 -68.0038 175.4658 -60.6363 176.3019 59.7715 179.5758 57.3018 -58.7406 -58.4353 179.2907 63.2483 58.0514 -64.2226 179.735 -64.8712 51.9385 171.0845 58.3405 175.1502 -65.7039 173.2731 -69.9171 49.2288 -179.3441 -57.6025 59.1324 -57.027 64.7146 -178.5504 58.8968 -179.3616 -62.6266 -179.7585 -61.2418 54.471 58.5112 177.0279 -67.2593 -57.1535 61.3632 177.076 -175.5761 4.4773 2.028 -177.9186 176.8293 -3.4926 -0.9214 178.7566 -1.5847 178.7457 178.3653 -1.3043 -178.6519 4.9621 1.403 -174.983 0.1281 -179.5567 179.7898 0.105 0.2181 179.9808 -179.4462 0.3166 -0.6868 179.6452 179.6417 -0.0262 -0.4094 -179.3967 175.9467 -3.0407 1.0574 -179.2791 -179.2627 0.4008 0.7899 179.9761 -178.9685 0.2178 -0.7067 -179.8977 178.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450511 0.000000 1.450241 2.514710 0.000000 1.700031 2.574814 2.567314 0.000000 8.871265 8.562810 9.368635 7.780534 0.000000 4.311420 4.294825 5.169498 2.989347 5.012960 0.000000 4.015929 4.316488 5.005844 2.468296 6.338423 1.532420 0.000000 5.812075 5.793296 6.566400 4.418329 3.808076 1.532105 2.561052 0.000000 2.754757 3.159281 3.933457 1.479045 7.554617 2.542433 1.525794 3.917306 0.000000 6.549283 6.321461 7.178201 5.386261 2.452057 2.561744 3.932567 1.530910 5.103240 0.000000 1.767704 2.609655 2.592999 2.692559 10.294935 5.441201 4.699146 6.935310 3.204304 7.889525 0.000000 2.781191 3.916277 3.102217 3.322232 11.099105 6.208614 5.268351 7.618267 3.887241 8.689357 1.398910 0.000000 8.021693 7.843713 8.611829 6.765132 1.458282 3.906257 5.082877 2.522136 6.408990 1.528567 9.318720 10.045477 0.000000 4.079989 5.027197 4.461573 4.586031 12.297342 7.327065 6.239373 8.708683 4.860926 9.861195 2.423671 1.415277 11.189035 0.000000 2.687763 2.833019 3.718003 3.632906 10.769071 5.949556 5.224756 7.446776 3.709349 8.372163 1.390617 2.432929 9.814375 2.808564 0.000000 3.101999 4.489559 2.912033 3.325394 10.920445 6.226343 5.341099 7.529401 4.196458 8.584302 2.449645 1.404425 9.872131 2.432988 3.724097 0.000000 4.544099 5.132606 5.190290 5.186651 12.690644 7.704373 6.636996 9.114820 5.198077 10.244545 2.778463 2.433104 11.599171 1.404507 2.414028 3.712340 0.000000 3.998502 4.218665 4.892307 4.798753 11.981056 7.091376 6.187871 8.541985 4.705113 9.564189 2.405554 2.808830 10.963834 2.432894 1.391758 4.213183 1.395175 0.000000 5.213615 6.303449 5.360987 5.545468 13.209781 8.282433 7.109585 9.579831 5.864702 10.794701 3.703952 2.432917 12.054405 1.404338 4.212833 2.788832 2.450028 3.723872 0.000000 4.494319 5.883704 4.171452 4.565881 11.944879 7.331628 6.340535 8.527733 5.329819 9.647992 3.721383 2.432652 10.849462 2.808423 4.865522 1.395127 4.212860 5.060685 2.413978 0.000000 5.381716 6.662523 5.245294 5.538587 13.047932 8.284930 7.154759 9.498903 6.064923 10.698626 4.207303 2.808558 11.899148 2.432662 5.060633 2.414194 3.723804 4.865501 1.395060 1.391810 0.000000 3.871805 3.972461 4.475486 2.658845 5.130599 1.096605 2.166761 2.149141 2.798859 2.784402 5.243916 5.980757 4.187800 7.224727 5.931610 5.837736 7.731668 7.165242 8.151629 6.959421 8.036664 0.000000 4.297544 3.919697 5.307123 3.307468 5.137737 1.097225 2.156932 2.154498 2.746601 2.775681 5.423761 6.389596 4.196196 7.464973 5.704484 6.614309 7.661293 6.869886 8.550271 7.820769 8.707222 1.760933 0.000000 4.408973 4.992740 5.168906 2.719597 6.528988 2.157509 1.097024 2.806342 2.158134 4.235422 5.044307 5.349597 5.215639 6.326111 5.774589 5.164283 6.918093 6.675411 7.009754 5.990344 6.862637 2.496791 3.060163 0.000000 4.847141 5.011774 5.958613 3.408021 6.500800 2.161389 1.096370 2.776908 2.147382 4.204364 5.294366 5.860800 5.182192 6.655482 5.606559 6.078568 6.898365 6.420153 7.519871 7.016584 7.681989 3.069401 2.518801 1.763907 0.000000 6.398178 6.310906 7.304863 4.990174 4.097913 2.155705 2.774080 1.097120 4.181802 2.155963 7.332435 8.021215 2.747402 8.992024 7.698085 8.054149 9.285472 8.689471 9.869922 9.027603 9.886306 3.053597 2.506464 3.121659 2.538257 0.000000 6.112734 6.332628 6.715771 4.583574 4.081049 2.153831 2.791594 1.097126 4.219165 2.158293 7.197330 7.699692 2.733585 8.795859 7.864319 7.430614 9.345119 8.923717 9.531249 8.296319 9.306440 2.486222 3.056265 2.589124 3.100183 1.761091 0.000000 2.824216 2.722865 4.195722 2.125777 7.645892 2.791695 2.156088 4.202388 1.094831 5.226000 3.237437 4.216625 6.590960 5.096298 3.352261 4.801038 5.156846 4.392743 6.260398 6.021725 6.657127 3.164331 2.544913 3.062394 2.478671 4.357376 4.744989 0.000000 3.209528 3.822396 4.339915 2.102461 8.452116 3.481002 2.151870 4.706960 1.095081 6.016578 3.068848 3.453782 7.228481 4.202397 3.541439 3.844377 4.549773 4.263873 5.106180 4.818031 5.371166 3.792197 3.746690 2.474285 2.456093 4.836200 4.878769 1.775807 0.000000 6.561887 6.095828 7.303603 5.586796 2.705611 2.801302 4.220156 2.159013 5.217215 1.097126 7.893211 8.833808 2.165241 9.975130 8.212882 8.885756 10.221321 9.410912 11.011695 10.039067 11.040522 3.131520 2.565708 4.763433 4.394874 2.496373 3.063129 5.107507 6.179299 0.000000 6.260553 6.093077 6.689433 5.207800 2.690686 2.786130 4.223649 2.158631 5.233589 1.097195 7.748175 8.525307 2.163092 9.782752 8.349707 8.307596 10.259610 9.610383 10.694855 9.371952 10.510587 2.558773 3.088555 4.427684 4.738800 3.061298 2.510876 5.426798 6.201953 1.765585 0.000000 2.371782 3.470253 2.733034 1.027448 7.860839 3.296180 2.720375 4.528902 2.136398 5.538758 3.238477 3.479643 6.811730 4.762321 4.373462 3.066734 5.592281 5.433686 5.498784 4.131554 5.240811 2.828424 3.884236 2.545066 3.723177 5.182505 4.446691 3.021665 2.512749 5.925195 5.276522 0.000000 8.232041 8.240296 8.714145 6.866512 2.089008 4.188274 5.202421 2.757937 6.593753 2.165361 9.506358 10.098446 1.095303 11.248881 10.126743 9.787444 11.773516 11.256374 12.007810 10.659314 11.737591 4.365109 4.721570 5.101927 5.365498 3.086225 2.512885 6.945493 7.338237 3.073093 2.514730 6.749489 0.000000 8.471259 8.247926 9.201304 7.168005 2.094271 4.207549 5.211982 2.768911 6.591826 2.166889 9.634459 10.371186 1.095483 11.428273 10.023093 10.294091 11.751274 11.096318 12.303520 11.262706 12.227379 4.731204 4.403761 5.409772 5.077631 2.539779 3.077711 6.708366 7.331584 2.512537 3.072681 7.278575 1.769627 0.000000 2.835030 2.405484 4.001604 3.828985 10.353604 5.735001 5.222972 7.224953 3.788902 8.019167 2.176768 3.429215 9.483263 3.893281 1.085328 4.622717 3.381858 2.126140 5.297618 5.848054 6.127151 5.764882 5.300496 5.940581 5.556794 7.448182 7.779581 3.147027 3.862010 7.728053 8.027747 4.722241 9.904433 9.670553 0.000000 2.736195 4.184364 2.279971 2.806153 10.118647 5.630797 4.935532 6.891107 3.948518 7.849760 2.765298 2.202157 9.128196 3.441824 4.149873 1.082059 4.627602 4.909422 3.867533 2.097515 3.358657 5.099657 6.089987 4.702405 5.808650 7.528038 6.751322 4.636015 3.845230 8.204141 7.479505 2.363581 9.012940 9.633472 4.879667 0.000000 5.631201 6.174634 6.253031 6.230621 13.665363 8.670493 7.539828 10.047507 6.145714 11.216943 3.866298 3.425675 12.544834 2.170007 3.391336 4.598801 1.088019 2.142976 2.702402 4.863439 4.091900 8.752955 8.618646 7.802843 7.708358 10.152781 10.269758 6.086223 5.415522 11.184176 11.275597 6.609377 12.716523 12.647036 4.261866 5.579468 0.000000 4.839118 4.794648 5.805914 5.647902 12.476252 7.685150 6.825895 9.108822 5.393171 10.093846 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0.000000 3.290888 4.819618 3.136372 3.754503 11.287525 6.682950 5.750509 7.873419 4.673377 8.963555 2.545958 1.435969 10.217618 2.491327 3.826179 0.000000 4.710227 5.331328 5.565552 5.506040 13.154640 8.105096 6.891427 9.434088 5.525237 10.673571 2.794983 2.500013 11.994304 1.434638 2.446402 3.802041 0.000000 4.153390 4.379704 5.265569 5.087374 12.553669 7.518631 6.425803 8.924201 4.969758 10.078926 2.425780 2.883632 11.458118 2.467388 1.429753 4.318615 1.395331 0.000000 5.419785 6.599311 5.713298 5.931841 13.537312 8.684862 7.438925 9.849669 6.306838 11.129442 3.765337 2.489206 12.335496 1.433622 4.289859 2.845553 2.500185 3.779084 0.000000 4.684619 6.213562 4.400704 4.977412 12.229579 7.757137 6.746555 8.819284 5.817112 9.960700 3.800705 2.456898 11.116807 2.846271 4.950916 1.397030 4.280761 5.139696 2.447051 0.000000 5.596243 6.992269 5.557221 5.949479 13.326404 8.696672 7.529981 9.765085 6.547359 11.002999 4.285573 2.855659 12.146801 2.460868 5.144733 2.459594 3.775605 4.928140 1.395447 1.430101 0.000000 4.140772 4.339194 4.676224 2.672889 5.195043 1.106185 2.172963 2.187638 2.791543 2.817804 5.639893 6.346817 4.259670 7.584190 6.297604 6.248835 8.086031 7.539381 8.516579 7.347990 8.415820 0.000000 4.737066 4.407071 5.699681 3.465875 5.178091 1.109677 2.175700 2.181601 2.836510 2.805700 6.030909 6.966352 4.240872 8.040201 6.312180 7.203975 8.244677 7.486164 9.118336 8.374872 9.265715 1.773008 0.000000 4.511477 5.158469 5.318754 2.696668 6.572614 2.185085 1.110316 2.777959 2.184697 4.230770 5.209429 5.537825 5.243987 6.473841 5.869858 5.476796 7.015146 6.764869 7.190150 6.303084 7.114360 2.562630 3.096008 0.000000 4.964494 5.104530 6.148630 3.406307 6.615738 2.186573 1.109359 2.838306 2.155878 4.267469 5.532335 6.155818 5.299546 6.924948 5.780467 6.476709 7.112640 6.608830 7.829703 7.419401 8.047486 3.093158 2.511102 1.775591 0.000000 6.703662 6.727737 7.559210 5.034941 4.166698 2.184007 2.796191 1.111097 4.257850 2.182880 7.739397 8.371878 2.798996 9.314650 8.117564 8.428512 9.626270 9.094792 10.161094 9.346764 10.174266 3.102699 2.542465 3.076823 2.609719 0.000000 6.300326 6.685806 6.821904 4.530729 4.168161 2.180378 2.803331 1.110727 4.236485 2.178512 7.446997 7.873454 2.808563 8.935641 8.115265 7.636593 9.502968 9.149707 9.637139 8.448364 9.418212 2.540034 3.097050 2.551353 3.185689 1.777469 0.000000 2.871797 2.602519 4.315067 2.093218 7.702141 2.778976 2.183325 4.243222 1.105094 5.254071 3.665414 4.729443 6.668809 5.667696 3.773154 5.319208 5.720339 4.910688 6.869512 6.560370 7.250203 3.031002 2.576537 3.097171 2.551648 4.480861 4.763013 0.000000 3.188402 3.658021 4.547491 2.171156 8.556518 3.537157 2.194039 4.759060 1.112663 6.082593 3.203179 3.817640 7.331511 4.546372 3.494587 4.391327 4.738700 4.296305 5.568057 5.419396 5.938953 3.841349 3.798318 2.564425 2.423974 4.887826 4.933101 1.798280 0.000000 6.996254 6.680479 7.623944 5.676192 2.720793 2.798652 4.235084 2.179279 5.286746 1.111285 8.474493 9.328746 2.177261 10.473692 8.848026 9.353296 10.774944 10.049416 11.466314 10.444286 11.453616 3.133761 2.570433 4.762457 4.439715 2.541463 3.094736 5.144175 6.233673 0.000000 6.649997 6.679292 6.932520 5.269901 2.695581 2.826662 4.264968 2.190596 5.301445 1.106787 8.244348 8.917477 2.163397 10.169827 8.882032 8.678087 10.697357 10.133334 11.033966 9.677090 10.815321 2.617696 3.152715 4.461202 4.820326 3.104172 2.537122 5.426188 6.298000 1.777484 0.000000 2.370442 3.631920 2.840802 1.034961 8.136618 3.530454 2.809763 4.703812 2.142134 5.778960 3.214577 3.452648 7.052922 4.715562 4.295142 3.190906 5.513799 5.356091 5.497196 4.262304 5.314865 3.105240 4.178278 2.611315 3.768398 5.335654 4.550769 3.003249 2.522624 6.190848 5.560787 0.000000 8.546792 8.756876 8.886213 6.899195 2.101740 4.255966 5.287128 2.821671 6.690801 2.170851 9.894797 10.371815 1.107759 11.493776 10.551366 10.048196 12.069202 11.653879 12.186211 10.838394 11.887152 4.454064 4.787164 5.151744 5.522226 3.153114 2.600706 7.026850 7.468602 3.087693 2.492044 6.963240 0.000000 8.809277 8.757774 9.433905 7.192849 2.186179 4.211781 5.217057 2.766698 6.645674 2.174774 10.064319 10.697305 1.119682 11.726345 10.499538 10.607571 12.100988 11.550319 12.536584 11.493229 12.429007 4.766358 4.413217 5.359143 5.134640 2.525230 3.088434 6.788227 7.370961 2.547660 3.083378 7.447952 1.786257 0.000000 2.841022 2.384368 4.219531 3.954993 10.974831 6.114544 5.368923 7.619054 3.854610 8.561698 2.153004 3.472405 10.026729 3.951354 1.095327 4.697795 3.447029 2.210412 5.384908 5.916211 6.209511 6.073605 5.871370 5.979009 5.661592 7.874693 8.034211 3.406897 3.636815 8.383737 8.571037 4.597471 10.359663 10.188682 0.000000 2.844088 4.451058 2.303740 3.259054 10.549880 6.150207 5.431035 7.328236 4.443521 8.294299 2.807592 2.192237 9.560602 3.482891 4.191172 1.095272 4.685385 4.969271 3.939063 2.166065 3.452016 5.570898 6.697910 5.163697 6.294387 7.997863 7.086779 5.079269 4.426666 8.702766 7.906283 2.667014 9.384476 10.042635 4.878092 0.000000 5.805868 6.379747 6.637133 6.546804 14.114027 9.060647 7.784986 10.347827 6.475963 11.631387 3.891254 3.485054 12.918799 2.182244 3.443389 4.670832 1.096299 2.164330 2.715746 4.905582 4.106173 9.098238 9.198218 7.878281 7.914466 10.474316 10.399858 6.673835 5.609781 11.734123 11.699005 6.518941 12.983246 12.973773 4.360981 5.630826 0.000000 4.980494 4.906907 6.176263 5.905055 13.093688 8.101665 7.034128 9.501031 5.609903 10.635706 3.414230 3.977923 12.012881 3.461689 2.185400 5.412861 2.168515 1.094417 4.666391 6.208044 5.902042 8.210591 7.948797 7.475019 7.089021 9.584712 9.814188 5.393478 4.930063 10.514510 10.758087 6.275731 12.282452 12.039422 2.540528 6.046897 2.503783 0.000000 6.388593 7.460275 6.761238 6.903040 14.464162 9.573976 8.264642 10.720299 7.144264 12.043266 4.630021 3.478044 13.229101 2.182561 4.912573 3.941823 2.717289 4.108337 1.096322 3.446388 2.168317 9.476296 9.977332 8.028997 8.553400 10.958331 10.517579 7.668488 6.314890 12.361938 12.001504 6.503266 13.087283 13.372462 5.994723 5.035025 2.470856 4.811006 0.000000 5.278185 6.870368 4.724726 5.424856 12.247342 8.062019 7.156877 9.012440 6.388622 10.089250 4.698620 3.448610 11.172120 3.941345 5.931634 2.159397 5.375751 6.211608 3.432937 1.095289 2.187810 7.567730 8.770795 6.596722 7.901813 9.610593 8.535036 7.197291 6.103842 10.659648 9.727650 4.593885 10.801769 11.614147 6.845953 2.489926 5.981687 7.287123 4.344337 0.000000 10.230245 10.168705 10.537276 8.758274 1.024559 5.966126 7.238831 4.674150 8.545262 3.406806 11.742492 12.376283 2.120148 13.552748 12.301661 12.111295 14.044271 13.481938 14.347866 12.997309 14.093184 6.118512 6.140794 7.323639 7.408554 4.877711 4.831022 8.649426 9.417886 3.708178 3.615001 8.978244 2.411072 2.590459 11.950920 11.375686 14.989927 14.031595 15.268183 12.968361 0.000000 9.362251 9.071239 9.784424 8.043870 1.025422 5.207334 6.611391 4.183269 7.767665 2.733330 10.924777 11.720869 2.109405 12.905689 11.357224 11.608234 13.274111 12.575211 13.834317 12.628947 13.708723 5.389450 5.104624 6.942335 6.769513 4.398551 4.707748 7.675726 8.701910 2.534879 3.020012 8.444771 2.990463 2.565984 10.887020 10.877767 14.237487 13.048098 14.752249 12.714438 1.698181 0.000000 6.655988 8.077264 6.524164 6.929349 14.107062 9.591876 8.409622 10.578938 7.521201 11.831644 5.380582 3.950627 12.910467 3.454878 6.213215 3.443835 4.662679 5.901502 2.165156 2.190105 1.095076 9.312353 10.216959 7.904939 8.906792 10.978406 10.153687 8.272531 6.893000 12.339654 11.637838 6.224220 12.582400 13.189298 7.286449 4.346308 4.808135 6.824587 2.503997 2.511834 14.835049 14.539190 0.000000 0.5453020 0.0968733 0.0933216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 245 246 246 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12174 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.23D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.71865232804 -1278.73094629387 -0.012293965830 -1279.20570331230 -0.474757018430 -1279.27779191668 -0.072088604387 -1279.40966208392 -0.131870167239 -1279.41774013914 -0.008078055219 -1279.42027714968 -0.002537010541 -1279.42057305951 -0.000295909831 -1279.42060392232 -0.000030862804 -1279.42060639603 -0.000002473707 -1279.42032847450 0.000277921528 -1279.42033125628 -0.000002781784 -1279.42033054615 0.000000710129 -1279.42033142800 -0.000000881852 -1279.42033144478 -0.000000016772 -1279.42033144581 -0.000000001030 -1279.42033144590 -0.000000000091 -1279.42033144589 0.000000000009 -1279.42033144589 -0.000000000004 -1279.42033145 19 1.276261198790e+03 -6.606391409229e+03 2.246428651371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.88689590e-01 7.52817596e-01 2.73370331e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026129657 0.053865826 0.106046903 0.074834915 -0.158021455 -0.005453852 -0.031973110 0.089965993 -0.153961585 0.032318000 0.022059503 0.023380142 0.012157151 -0.000574813 -0.009123027 0.004130941 0.001389343 0.000134394 0.005464458 -0.002258812 -0.006822697 -0.003957259 -0.002884419 0.000722710 -0.002999477 0.008143496 -0.003768084 -0.003067355 0.007555550 0.005316030 -0.020859243 -0.034930522 0.026285462 0.010670871 0.008665896 -0.011846804 -0.005460863 -0.002867388 -0.002854478 -0.009510681 -0.002236511 0.006021909 0.013608924 -0.001545234 -0.007142139 -0.000858109 0.033521606 -0.003359131 -0.001028554 -0.021768087 0.008203086 -0.022567460 0.001635554 0.014481703 -0.012382222 0.019546874 0.001475236 0.017459595 -0.000388910 -0.010010944 -0.021905207 -0.003498996 0.014139291 -0.003343678 -0.000003465 -0.005819367 -0.000581220 -0.007898456 -0.001218287 -0.001041946 0.008385744 0.001390362 0.000141376 -0.001394956 0.007733244 0.001942327 -0.001109555 0.008757962 0.000546460 0.008504138 0.000550707 -0.000412017 -0.006415687 -0.003911205 -0.007359093 -0.000327975 0.009405806 0.001188921 -0.008309112 -0.000495375 0.001773490 0.001586903 -0.006277515 -0.002150498 -0.005179612 -0.004361669 -0.001822197 0.006946807 -0.000723927 -0.005957711 -0.000421941 0.016726629 0.007481009 -0.001397961 -0.005654934 0.004528058 -0.006732733 -0.006493625 -0.005275234 0.001796525 0.002593969 -0.001049522 -0.005140603 0.002237984 -0.003655133 -0.003257421 0.003593574 0.001715846 0.004941771 -0.003023699 0.011341913 0.007028495 -0.002845041 -0.001424454 -0.011490465 -0.005209633 -0.004532352 0.004515064 0.001179915 0.158021455 0.026392903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.49983039999 -1279.50016145581 -0.000331055813 -1279.50014339584 0.000018059970 -1279.50016446624 -0.000021070409 -1279.50016050590 0.000003960342 -1279.50015755850 0.000002947400 -1279.50016149448 -0.000003935974 -1279.50016223555 -0.000000741077 -1279.50016260974 -0.000000374183 -1279.50016261620 -0.000000006463 -1279.50016261646 -0.000000000257 -1279.50016261653 -0.000000000070 -1279.50016261654 -0.000000000016 -1279.50016262 13 1.273956172991e+03 -6.465598838798e+03 2.177790604592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.302810 -18.763678 -18.762959 -14.031928 -13.962696 -9.963290 -9.952144 -9.944803 -9.939759 -9.937872 -9.934588 -9.933977 -9.928952 -9.928074 -9.927785 -9.924703 -9.911018 -9.904386 -9.886496 -9.884289 -9.880651 -7.893390 -5.913197 -5.911545 -5.910728 -0.976782 -0.881425 -0.835939 -0.823138 -0.787847 -0.772821 -0.734107 -0.721542 -0.698490 -0.687336 -0.678596 -0.637710 -0.614276 -0.586050 -0.580329 -0.566590 -0.550588 -0.526456 -0.512571 -0.494416 -0.484151 -0.468617 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2.720689 2.634892 2.679495 2.636766 2.935513 2.981871 2.880738 2.863669 2.929805 2.852443 3.023772 2.905028 3.389278 2.997141 3.161919 3.890113 3.451453 2.853141 4.643655 13.863398 13.817247 13.877809 29.763283 57.410059 57.405997 57.414950 57.406091 57.402417 57.408229 57.407847 57.404303 57.393697 57.402982 57.402333 57.382718 57.371813 57.399255 57.391129 57.377598 80.074477 80.073696 105.855079 105.851653 495.425494 1.273956172991D+03 PT7554.700S 2017-04-11T19:02:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.137822 -0.543965 -0.554550 -0.623756 -0.517896 -0.351690 -0.415876 -0.368882 -0.345513 -0.367948 -0.297413 0.425351 -0.440995 0.427672 -0.278198 -0.365298 -0.449798 -0.234955 -0.431084 -0.289182 -0.240688 0.226896 0.196578 0.198479 0.214519 0.186032 0.191524 0.248882 0.235105 0.188738 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74104 1.22736 0.97809 1.00493 1.13393 0.61126 1.79660 1.79674 1.79707 0.20966 0.20832 0.20904 0.69145 0.70436 0.70032 0.48138 0.31779 0.41596 1.13285 0.85889 0.97951 1.01530 1.19642 0.84702 1.22297 0.48074 0.29909 0.50262 1.13287 0.85890 0.97919 1.01927 1.24248 1.09308 0.92705 0.50265 0.43884 0.33325 1.15967 0.83064 0.84765 0.87737 1.02108 0.91886 1.01020 0.40765 0.18067 0.25643 1.15931 0.83121 0.83220 0.76590 0.94590 0.96123 1.16780 0.21064 0.18196 0.51450 1.17429 0.81425 0.72425 0.61544 0.85227 0.90205 0.90507 0.03015 0.16534 0.16308 1.17432 0.81418 0.72493 0.62708 0.84952 0.90205 0.89738 0.04493 0.18025 0.18321 1.17430 0.81425 0.72320 0.61902 0.86359 0.89860 0.89052 0.05807 0.16414 0.15081 1.17434 0.81422 0.73165 0.65157 0.89937 0.93286 0.79424 0.14419 0.18880 0.04719 1.17431 0.81422 0.72604 0.60550 0.85615 0.89753 0.90101 0.05792 0.15921 0.16972 1.17445 0.81371 0.74138 0.65042 0.79380 0.93928 0.82499 0.06717 0.07111 0.17421 1.17435 0.81377 0.75255 0.47336 0.85902 0.90674 0.84101 -0.15078 -0.05904 -0.00539 1.17436 0.81430 0.73117 0.61455 0.81960 0.92123 0.87203 0.07349 0.20976 0.15899 1.17437 0.81381 0.75687 0.44883 0.85981 0.91631 0.82597 -0.13916 -0.05204 -0.01262 1.17439 0.81402 0.75582 0.55663 0.87580 0.93257 0.80448 0.09919 0.13318 0.12241 1.17436 0.81398 0.75220 0.56381 0.88408 0.88960 0.84453 0.23701 0.05246 0.18956 1.17440 0.81399 0.75616 0.55948 0.87929 0.90469 0.82261 0.21136 0.10624 0.20384 1.17440 0.81413 0.75416 0.53678 0.85563 0.93238 0.82095 0.05723 0.12007 0.17449 1.17438 0.81400 0.75369 0.55654 0.87266 0.90477 0.83466 0.18780 0.09293 0.22392 1.17442 0.81410 0.75637 0.53982 0.85149 0.92757 0.82235 0.06349 0.13703 0.16194 1.17441 0.81414 0.75565 0.53364 0.86238 0.92506 0.81724 0.12247 0.10578 0.12540 0.51073 0.25351 0.51300 0.29652 0.51286 0.29079 0.51183 0.27955 0.51365 0.30562 0.51344 0.30097 0.50920 0.23502 0.51426 0.26500 0.51331 0.30496 0.51153 0.26510 0.49284 0.20750 0.51650 0.27850 0.51462 0.31052 0.50410 0.19175 0.50748 0.20354 0.51450 0.23898 0.51397 0.24245 0.51487 0.24064 0.51485 0.24785 0.50383 0.22511 0.50295 0.23774 0.51514 0.24893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.974694 -0.535423 -0.527572 -0.510221 -0.570654 -0.346203 -0.397841 -0.356497 -0.378414 -0.361611 -0.250529 0.394408 -0.389475 0.407856 -0.268496 -0.401604 -0.432045 -0.240229 -0.415361 -0.248580 -0.236175 0.235752 0.190476 0.196346 0.208616 0.180728 0.185587 0.255777 0.220740 0.181732 0.223368 0.299661 0.205002 0.174863 0.304149 0.288977 0.246521 0.243588 0.244493 0.237299 0.271058 0.259312 0.235932 0.00000 -8.60371209e-01 9.24857521e-01 2.79325721e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1868 2.3508 7.0998 7.7920 -105.3179 -127.5063 -148.4310 -4.2629 1.8923 -8.3625 21.7671 -0.4212 -21.3459 -4.2629 1.8923 -8.3625 16.7309 47.0893 59.8178 -49.2925 -0.1234 128.6446 -38.1946 7.2745 19.7058 19.2953 -10713.9205 -1527.0034 -1194.8677 -282.0889 207.5049 -79.1618 -107.4295 -63.7193 -33.8640 -2197.9233 -2502.8661 -460.5581 49.9650 -25.8799 -16.6634 0 -1279.5001626 8.656E-9 2.856E-5 16.1833273,-0.3131383,-15.870189,-3.1693534,1.4068965,-6.2173403 C01 [X(C16H22N2O2S1)] -0.8603712 0.9248575 2.7932572 @ 0.000070592 -0.000062624 0.000059973 -0.000053151 0.000133197 0.000006022 -0.000003504 0.000004180 0.000026250 0.000039860 -0.000024775 -0.000149090 0.000009838 -0.000034730 0.000011940 0.000009097 0.000013081 0.000007330 -0.000026566 -0.000018917 -0.000029197 -0.000010643 -0.000001977 0.000009223 -0.000006317 -0.000003380 0.000081073 -0.000015045 0.000002075 0.000009180 -0.000037170 -0.000082552 0.000024019 -0.000005633 0.000008513 0.000004054 0.000005345 0.000004125 -0.000035359 0.000036605 -0.000008032 -0.000034060 0.000018554 0.000007791 -0.000025266 -0.000008872 0.000071936 0.000000856 0.000024245 -0.000027356 0.000008492 -0.000044537 0.000027925 0.000014272 -0.000015196 0.000043901 -0.000009327 0.000042917 -0.000032524 -0.000024741 -0.000021726 -0.000025535 0.000037270 0.000007065 0.000002397 0.000007250 -0.000006054 -0.000006002 -0.000004611 -0.000008559 -0.000006062 0.000001400 0.000016138 0.000004429 0.000006669 -0.000012704 -0.000002727 -0.000004051 0.000005526 -0.000004972 0.000005763 -0.000008638 -0.000001434 -0.000004188 0.000004590 0.000005683 -0.000010974 0.000008195 0.000001037 0.000006772 0.000011784 -0.000001572 0.000002691 -0.000029774 -0.000003633 0.000014187 -0.000003906 0.000001969 0.000016169 -0.000003285 -0.000009155 -0.000003044 0.000007577 0.000009151 0.000000738 -0.000002747 -0.000011256 -0.000004076 -0.000004380 0.000011185 -0.000008370 0.000004561 -0.000001817 -0.000010861 0.000002570 -0.000005980 -0.000001792 -0.000006604 0.000008839 0.000009794 -0.000010890 -0.000001280 -0.000008256 0.000009202 0.000008638 0.000003684 0.000011636 0.000008244 -0.000007806 284.24839999999983 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000004314 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27943.inp" -scrdir="/scratch/" chk=000004314-Freq.chk nprocshared=8 mem=21GB #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 000004314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000037 0.083669 0.026317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.660158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1734.3519171619 262 604 262 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624597 0.000000 1.625025 2.845312 0.000000 1.841554 2.757423 2.752678 0.000000 9.281708 9.169733 9.624666 7.855330 0.000000 4.620749 4.678860 5.432760 3.049100 5.059671 0.000000 4.163460 4.478426 5.193799 2.465581 6.402057 1.543517 0.000000 6.100433 6.217636 6.779370 4.434283 3.870861 1.544920 2.570087 0.000000 2.823130 3.161824 4.109826 1.483379 7.647631 2.588256 1.547106 3.962065 0.000000 6.924577 6.869571 7.433233 5.437783 2.484635 2.575070 3.951981 1.544771 5.163019 0.000000 1.920429 2.837822 2.917089 3.023103 10.817924 5.884966 4.980087 7.322753 3.498015 8.377134 0.000000 2.932563 4.176851 3.384597 3.682046 11.503595 6.625526 5.585616 7.940566 4.276416 9.082545 1.433065 0.000000 8.393949 8.399579 8.853636 6.825630 1.477414 3.954374 5.144432 2.574415 6.501776 1.542172 9.788140 10.408086 0.000000 4.254434 5.277811 4.806939 4.940681 12.693016 7.731112 6.536497 9.007915 5.249675 10.243425 2.449273 1.455955 11.531410 0.000000 2.797684 2.964273 4.037083 3.881555 11.352475 6.373088 5.446180 7.842355 3.915966 8.897309 1.389325 2.494715 10.326994 2.856255 0.000000 3.290888 4.819617 3.136372 3.754504 11.287526 6.682950 5.750509 7.873420 4.673377 8.963555 2.545958 1.435969 10.217618 2.491327 3.826179 0.000000 4.710227 5.331327 5.565552 5.506040 13.154640 8.105096 6.891427 9.434088 5.525237 10.673570 2.794983 2.500013 11.994303 1.434638 2.446402 3.802041 0.000000 4.153390 4.379704 5.265569 5.087374 12.553670 7.518631 6.425803 8.924201 4.969758 10.078926 2.425780 2.883632 11.458117 2.467387 1.429754 4.318615 1.395330 0.000000 5.419785 6.599310 5.713297 5.931842 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6.869512 6.560370 7.250204 3.031001 2.576537 3.097171 2.551648 4.480860 4.763013 0.000000 3.188402 3.658020 4.547491 2.171155 8.556519 3.537158 2.194039 4.759061 1.112662 6.082593 3.203178 3.817640 7.331511 4.546372 3.494586 4.391327 4.738699 4.296305 5.568057 5.419396 5.938952 3.841349 3.798318 2.564426 2.423974 4.887826 4.933102 1.798280 0.000000 6.996254 6.680478 7.623945 5.676192 2.720793 2.798652 4.235085 2.179280 5.286746 1.111285 8.474493 9.328746 2.177262 10.473693 8.848025 9.353297 10.774944 10.049416 11.466314 10.444286 11.453616 3.133760 2.570433 4.762457 4.439715 2.541463 3.094736 5.144174 6.233674 0.000000 6.649998 6.679292 6.932520 5.269901 2.695582 2.826662 4.264968 2.190596 5.301445 1.106787 8.244347 8.917478 2.163396 10.169828 8.882032 8.678087 10.697357 10.133334 11.033966 9.677090 10.815321 2.617695 3.152715 4.461202 4.820326 3.104173 2.537122 5.426188 6.298000 1.777484 0.000000 2.370442 3.631920 2.840802 1.034962 8.136619 3.530455 2.809763 4.703812 2.142134 5.778960 3.214577 3.452648 7.052921 4.715562 4.295141 3.190906 5.513798 5.356090 5.497195 4.262304 5.314865 3.105241 4.178278 2.611316 3.768397 5.335654 4.550770 3.003249 2.522624 6.190848 5.560787 0.000000 8.546792 8.756875 8.886214 6.899195 2.101740 4.255966 5.287129 2.821670 6.690801 2.170851 9.894797 10.371815 1.107759 11.493776 10.551366 10.048196 12.069202 11.653879 12.186211 10.838394 11.887152 4.454064 4.787165 5.151744 5.522226 3.153115 2.600706 7.026850 7.468602 3.087694 2.492044 6.963240 0.000000 8.809277 8.757773 9.433905 7.192849 2.186179 4.211780 5.217057 2.766698 6.645674 2.174774 10.064319 10.697305 1.119683 11.726345 10.499538 10.607571 12.100987 11.550319 12.536584 11.493229 12.429007 4.766357 4.413217 5.359143 5.134640 2.525230 3.088434 6.788227 7.370961 2.547661 3.083378 7.447952 1.786258 0.000000 2.841022 2.384368 4.219531 3.954992 10.974832 6.114545 5.368924 7.619054 3.854610 8.561698 2.153004 3.472406 10.026729 3.951353 1.095327 4.697794 3.447029 2.210413 5.384908 5.916211 6.209511 6.073605 5.871370 5.979010 5.661592 7.874692 8.034211 3.406898 3.636814 8.383737 8.571037 4.597471 10.359664 10.188682 0.000000 2.844088 4.451058 2.303740 3.259055 10.549880 6.150207 5.431035 7.328236 4.443522 8.294299 2.807592 2.192237 9.560602 3.482892 4.191171 1.095272 4.685385 4.969271 3.939063 2.166065 3.452017 5.570899 6.697910 5.163698 6.294387 7.997863 7.086780 5.079269 4.426666 8.702767 7.906283 2.667014 9.384476 10.042635 4.878092 0.000000 5.805868 6.379746 6.637133 6.546804 14.114028 9.060647 7.784986 10.347827 6.475963 11.631386 3.891254 3.485054 12.918798 2.182243 3.443389 4.670831 1.096298 2.164330 2.715745 4.905582 4.106173 9.098238 9.198218 7.878282 7.914466 10.474316 10.399858 6.673836 5.609780 11.734123 11.699005 6.518940 12.983246 12.973773 4.360981 5.630825 0.000000 4.980494 4.906907 6.176263 5.905054 13.093688 8.101666 7.034128 9.501031 5.609903 10.635706 3.414230 3.977923 12.012881 3.461688 2.185400 5.412860 2.168514 1.094417 4.666390 6.208044 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12.376283 2.120149 13.552749 12.301660 12.111296 14.044271 13.481938 14.347866 12.997309 14.093184 6.118511 6.140794 7.323639 7.408553 4.877712 4.831022 8.649425 9.417886 3.708178 3.615001 8.978244 2.411072 2.590460 11.950921 11.375686 14.989927 14.031595 15.268183 12.968361 0.000000 9.362250 9.071238 9.784424 8.043870 1.025422 5.207333 6.611391 4.183269 7.767665 2.733329 10.924777 11.720869 2.109405 12.905689 11.357224 11.608233 13.274110 12.575211 13.834317 12.628947 13.708723 5.389450 5.104623 6.942335 6.769512 4.398551 4.707747 7.675725 8.701910 2.534879 3.020011 8.444771 2.990463 2.565984 10.887020 10.877767 14.237486 13.048098 14.752249 12.714438 1.698181 0.000000 6.655988 8.077264 6.524164 6.929350 14.107062 9.591877 8.409622 10.578938 7.521201 11.831644 5.380582 3.950627 12.910467 3.454878 6.213214 3.443836 4.662679 5.901501 2.165156 2.190105 1.095077 9.312353 10.216959 7.904939 8.906792 10.978406 10.153688 8.272531 6.893000 12.339654 11.637838 6.224220 12.582399 13.189298 7.286449 4.346309 4.808135 6.824587 2.503997 2.511834 14.835049 14.539190 0.000000 C16H22N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:8,6,21,20,10,7,18,19,17,16,15,13,9,14,12,11,5,4,2,3,1/E:(19,20)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1,20.1/rA:43SO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s4s7;s8;s1;s11;s5s10;s12;s11;s12;s14;s15s17;s14;s16;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s13;s13;s15;s16;s17;s18;s19;s20;s5;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5453020 0.0968733 0.0933216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 12174 LenP2D= 37119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.23D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1278.76282318574 -1278.03392451410 0.728898671643 -1279.04607368919 -1.012149175092 -1279.30271372848 -0.256640039290 -1279.42073078399 -0.118017055510 -1279.48524062270 -0.064509838712 -1279.49539923076 -0.010158608054 -1279.49962561352 -0.004226382769 -1279.50002598485 -0.000400371322 -1279.50007262984 -0.000046644988 -1279.50007956838 -0.000006938548 -1279.50016355938 -0.000083990998 -1279.50016318378 0.000000375600 -1279.50016381013 -0.000000626352 -1279.50016395421 -0.000000144081 -1279.50016401593 -0.000000061713 -1279.50016402018 -0.000000004255 -1279.50016402078 -0.000000000595 -1279.50016402087 -0.000000000091 -1279.50016402088 -0.000000000007 -1279.50016402 20 1.273956117950e+03 -6.465598875103e+03 2.177790675970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 2818572288 MDV= 2224821786 LenX= 2224821786 LenY= 2224752701 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630175. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 5.72D+02 1.31D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.80D+02 2.54D+00. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.56D-01 1.19D-01. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.99D-04 1.13D-03. 77 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.43D-08 2.41D-05. 9 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.76D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.99D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.351 22.684 230.861 -28.833 20.469 174.116 407.631 58.013 536.137 -71.626 83.075 365.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2804.200S 2017-04-11T19:08:33.000+02:00 -88.30280 -18.76367 -18.76296 -14.03192 -13.96270 -9.96329 -9.95215 -9.94481 -9.93976 -9.93787 -9.93459 -9.93398 -9.92895 -9.92808 -9.92779 -9.92470 -9.91102 -9.90439 -9.88650 -9.88429 -9.88065 -7.89338 -5.91319 -5.91154 -5.91072 -0.97678 -0.88142 -0.83594 -0.82315 -0.78785 -0.77283 -0.73410 -0.72154 -0.69849 -0.68734 -0.67860 -0.63771 -0.61428 -0.58605 -0.58033 -0.56659 -0.55059 -0.52646 -0.51257 -0.49442 -0.48415 -0.46862 -0.45920 -0.44383 -0.43447 -0.43193 -0.42074 -0.41501 -0.40413 -0.40148 -0.39775 -0.39420 -0.38694 -0.37651 -0.37531 -0.36576 -0.35647 -0.35425 -0.34346 -0.32650 -0.32395 -0.32199 -0.31693 -0.30809 -0.28975 -0.28602 -0.28247 -0.27716 -0.27227 -0.25565 -0.24796 -0.24295 -0.23862 -0.23577 -0.22338 -0.21825 -0.16474 -0.10195 -0.08168 -0.06752 -0.05045 -0.01363 -0.00302 0.01287 0.02691 0.05775 0.07061 0.08532 0.09224 0.09309 0.09679 0.10830 0.11090 0.11246 0.11442 0.11864 0.12626 0.13154 0.13544 0.14552 0.14780 0.15017 0.15446 0.16507 0.16742 0.17482 0.17949 0.18500 0.18651 0.19916 0.20386 0.20785 0.21154 0.21469 0.22004 0.22352 0.23026 0.23648 0.24230 0.24492 0.24947 0.25492 0.25762 0.27021 0.28237 0.29158 0.29746 0.30469 0.30847 0.31112 0.31345 0.32266 0.33156 0.33266 0.33685 0.34234 0.34938 0.35125 0.35479 0.36247 0.36864 0.37081 0.37584 0.37675 0.38048 0.39093 0.39850 0.40405 0.40963 0.41531 0.42163 0.42711 0.42922 0.44365 0.44497 0.45192 0.45657 0.47271 0.47668 0.49130 0.50058 0.51370 0.52137 0.53262 0.53671 0.54515 0.54834 0.56925 0.57707 0.59007 0.59428 0.60447 0.61479 0.61611 0.62256 0.64576 0.66279 0.68602 0.70407 0.70937 0.71700 0.75029 0.76419 0.77072 0.77879 0.81189 0.81579 0.82077 0.84717 0.86228 0.87205 0.89205 0.90572 0.92405 0.93678 0.94327 0.95081 0.95522 0.96353 0.97416 0.98146 0.98661 0.99294 1.00050 1.00879 1.01664 1.02733 1.04111 1.05786 1.09318 1.11458 1.12604 1.14537 1.14618 1.15912 1.16392 1.17570 1.18641 1.19991 1.20959 1.23051 1.24254 1.25871 1.30643 1.31146 1.36556 1.41072 1.42667 1.45003 1.47534 1.51123 1.58134 5.07461 5.09894 5.15601 7.40518 22.24107 22.45218 22.48399 22.54504 22.55247 22.55782 22.59114 22.60233 22.64070 22.64431 22.66937 22.67647 22.68692 22.69711 22.74580 22.76763 31.43752 31.47612 41.43809 41.45943 191.65072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.974796 -0.535461 -0.527565 -0.510246 -0.570659 -0.346210 -0.397920 -0.356529 -0.378328 -0.361630 -0.250503 0.394379 -0.389443 0.407874 -0.268505 -0.401617 -0.432042 -0.240249 -0.415394 -0.248605 -0.236181 0.235752 0.190484 0.196362 0.208635 0.180733 0.185602 0.255763 0.220732 0.181739 0.223371 0.299650 0.204998 0.174856 0.304150 0.288981 0.246525 0.243594 0.244503 0.237302 0.271058 0.259312 0.235933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C C C C C C C C C C C 0.974796 -0.535461 -0.527565 -0.210596 -0.040290 0.080026 0.007078 0.009806 0.098167 0.043481 -0.250503 0.394379 -0.009588 0.407874 0.035645 -0.112636 -0.185517 0.003344 -0.170891 -0.011303 -0.000247 0.00000 8.24328305e-01 1.11994464e+00 -2.73217111e+00 2.68350803e+02 2.26842243e+01 2.30860940e+02 -2.88329246e+01 2.04690928e+01 1.74116469e+02 -5.4997 -3.1433 -0.0018 -0.0014 -0.0009 7.2764 9.9032 17.4402 29.2657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8689 17.3499 29.2106 39.2272 42.5512 73.4600 87.6080 105.4787 108.9984 130.9083 137.4858 149.5238 177.9526 186.3810 218.1586 221.8751 236.2185 241.0551 255.9748 261.3389 308.1065 328.1085 384.2322 396.7452 414.6545 426.0643 447.8415 460.6152 470.9400 510.1781 522.9371 524.7995 544.3677 596.6888 626.3145 639.9235 727.9652 733.9148 751.7457 760.1307 780.2662 782.5765 785.3466 817.1364 820.7020 822.1989 874.3674 888.4288 916.0301 923.3890 940.6076 942.6828 959.1189 971.7605 991.6476 994.5482 1000.9303 1015.9315 1029.1347 1058.4241 1065.5511 1066.5665 1086.6551 1096.7972 1119.2378 1127.4372 1141.1892 1159.6995 1177.4921 1194.3563 1195.4634 1203.6913 1236.2009 1245.9291 1259.8607 1274.3907 1280.8926 1289.1131 1293.3226 1310.7552 1327.2634 1347.0970 1353.3938 1364.3191 1368.0767 1387.6268 1395.8973 1413.3116 1433.1223 1446.9377 1459.3533 1465.6651 1470.1307 1480.6738 1484.9885 1493.8128 1505.2039 1570.2104 1596.7692 1633.8020 1637.7490 2855.7265 2930.9572 2947.9220 2960.4666 2962.8344 2975.7641 2995.0017 3004.3903 3011.9897 3041.6234 3051.3052 3058.0648 3127.2324 3132.6884 3133.7693 3147.4907 3148.6815 3166.2233 3167.6247 3402.8710 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