Gaussian 09 GINC-KIMIK2078 CBGUSER 000270883 EM64L-G09RevD.01 16-Mar-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 234.18799999999987 0 1 AuxInfo=1/0/N:16,18,7,9,5,8,15,17,19,11,13,12,3,14,6,4,10,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2C3C3CC3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s6;s7s8;s1s4;s4;;s10s12;s11s12;s12;s11;s2s15;s13;s2s14;s5;s5;s7;s7;s8;s8;s9;s9;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6310.inp" -scrdir="/scratch/" chk=000270883.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270883 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 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 6 10 17 19 4 5 6 10 11 7 20 21 8 9 22 23 9 24 25 26 27 13 14 16 13 14 15 18 19 17 28 29 30 31 32 33 34 35 36 37 38 1.4152 1.4023 1.4701 1.2907 1.4507 1.486 1.3702 1.4231 1.406 1.5432 1.1102 1.1108 1.4767 1.5397 1.1077 1.1054 1.544 1.1091 1.1112 1.1079 1.1055 1.4016 1.4042 1.4922 1.4008 1.4253 1.5052 1.4903 1.481 1.5397 1.1127 1.1087 1.1003 1.1015 1.0991 1.1142 1.1151 1.1013 1.0988 1.0991 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 4 4 5 3 3 10 3 3 3 7 7 20 1 1 3 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 4 4 4 14 13 13 14 10 10 12 11 11 12 12 12 12 17 17 28 11 11 11 30 30 31 2 2 2 15 15 33 13 13 13 35 35 36 2 2 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 19 5 6 6 10 11 11 7 20 21 20 21 21 3 8 8 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 13 13 14 16 16 14 15 15 12 18 18 12 19 19 17 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 14 38 38 104.3913 119.4155 131.5627 106.91 121.5163 105.3193 135.8524 118.828 110.1375 110.6472 109.3928 110.3267 110.1643 106.0952 112.2765 118.8106 128.9068 112.5312 109.2171 109.6069 109.3941 109.6303 106.265 108.2397 111.3361 109.9909 110.7622 110.6997 105.8222 112.4056 109.391 109.8207 109.2232 109.4723 106.3428 111.1019 124.181 124.7171 117.6045 120.2544 122.1411 121.3109 119.873 118.7859 115.3861 120.5305 124.0831 122.1389 120.9473 116.9113 113.5154 107.9421 110.8716 109.6558 108.9286 105.6223 110.9359 112.0491 112.2553 107.0769 107.7383 106.4962 114.7131 106.9003 108.1503 109.9302 110.4282 106.3306 111.5252 111.5152 111.5533 107.0412 106.9737 107.9876 125.5227 117.5315 116.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 19 19 19 17 17 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 11 11 3 3 10 10 3 3 3 20 20 20 21 21 21 1 1 1 3 3 3 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 4 4 4 4 16 16 4 4 4 14 14 14 14 14 15 15 13 13 15 15 13 13 13 14 14 14 10 10 10 12 12 12 11 11 12 12 12 12 12 28 28 28 29 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 10 10 17 17 17 19 19 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 3 8 4 13 15 33 34 14 38 10 11 10 11 7 20 21 7 20 21 1 8 1 8 1 13 1 13 14 16 14 16 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 18 12 18 12 19 12 19 30 31 32 30 31 32 10 18 10 18 11 19 11 19 17 28 29 17 28 29 35 36 37 35 36 37 2 38 2 38 2 33 34 2 33 34 2 33 34 0.0384 -179.1374 0.1679 -179.8333 26.4973 148.6386 -97.2282 0.1331 -179.7072 -178.4671 1.7123 0.3077 -179.5129 -163.5272 -41.2808 75.2531 17.8479 140.0943 -103.3718 -0.221 178.851 178.7037 -2.2244 -0.2974 179.7037 179.56 -0.4389 -179.192 0.8229 1.0055 -178.9795 -45.9704 75.7197 -168.2382 -168.406 -46.7159 69.3263 74.7874 -163.5225 -47.4803 -167.1988 -45.2316 71.7422 13.7813 135.7485 -107.2777 60.6124 -60.8988 -177.2552 -60.9771 177.5117 61.1553 -177.133 61.3558 -55.0006 -41.2184 80.3885 -163.5481 -163.5371 -41.9302 74.1332 79.4004 -158.9927 -42.9293 -179.7875 0.399 0.2112 -179.6023 -1.4234 179.1745 178.5613 -0.8408 -101.5133 18.1022 137.8881 78.5024 -161.8821 -42.0963 -0.588 179.2181 -178.5639 1.2422 1.2466 -179.3284 179.2441 -1.331 -155.7845 82.4474 -32.7921 26.1886 -95.5795 149.1809 0.625 120.2362 -118.9263 -179.1716 -59.5604 61.2771 165.6257 -14.5331 -13.8065 166.0346 -38.6208 -159.1035 83.8822 82.1873 -38.2953 -155.3097 -162.675 76.8424 -40.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10502 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.25D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00349 0.00519 0.00543 0.00808 0.00978 0.01257 0.01305 0.01392 0.01528 0.01540 0.01659 0.01742 0.01811 0.01873 0.01960 0.02026 0.02242 0.02801 0.02908 0.03135 0.03872 0.04159 0.04377 0.04490 0.04822 0.05256 0.05575 0.05865 0.05987 0.06101 0.07196 0.07231 0.07258 0.07293 0.07482 0.08040 0.08217 0.08917 0.08960 0.09150 0.09236 0.09603 0.11216 0.11762 0.12179 0.12793 0.15594 0.15978 0.15998 0.16001 0.16011 0.16057 0.16188 0.18513 0.19809 0.20407 0.21878 0.23888 0.24077 0.24851 0.24948 0.24983 0.25003 0.25061 0.25788 0.27407 0.27495 0.27633 0.27817 0.29611 0.30886 0.31884 0.32101 0.32243 0.32340 0.32481 0.32553 0.32635 0.32703 0.32732 0.32830 0.32848 0.33081 0.33091 0.33194 0.33329 0.33542 0.33623 0.33676 0.33762 0.33797 0.33866 0.33917 0.34056 0.34406 0.35198 0.37236 0.39444 0.40918 0.42033 0.42789 0.43594 0.45000 0.47045 0.47413 0.50903 0.64834 RFO step: Lambda=-7.57674204D-08. 1 2 3 0.00127144 0.00000100 0.00000000 0.00000081 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.68770 2.67014 2.81963 2.48304 2.77298 2.86329 2.60815 2.70060 2.68851 2.93742 2.09170 2.09746 2.82450 2.92863 2.09471 2.09058 2.93753 2.09155 2.09623 2.09337 2.08946 2.65664 2.69929 2.87541 2.67536 2.71856 2.87891 2.86601 2.80308 2.91879 2.10063 2.08744 2.08942 2.07668 2.09097 2.08673 2.10085 2.08117 2.08927 2.09120 2.07703 1.83974 2.02148 2.31158 1.86339 2.10817 1.84670 2.36631 2.07016 1.93173 1.93333 1.92252 1.90294 1.91515 1.85663 1.95031 2.08469 2.24814 1.96165 1.90432 1.90935 1.89967 1.91934 1.86702 1.88774 1.92907 1.92943 1.93407 1.92493 1.85907 1.94293 1.90679 1.92303 1.90612 1.91240 1.87107 1.92452 2.16157 2.19707 2.04159 2.12403 2.11756 2.11590 2.12530 2.04067 2.00633 2.11774 2.15911 2.13497 2.10505 2.04316 1.94235 1.90099 1.94242 1.89841 1.91691 1.86037 1.94761 1.94485 1.94894 1.87112 1.86647 1.88069 1.98987 1.87925 1.87230 1.93003 1.92062 1.86676 1.93238 1.94560 1.94450 1.88720 1.88200 1.86933 2.20824 2.01487 2.05972 -0.00385 3.12781 -0.00569 -3.14085 0.58788 2.73609 -1.54323 -0.00230 3.11032 3.11779 -0.02985 -0.01430 3.12125 -2.89944 -0.78656 1.26271 0.23156 2.34444 -1.88948 0.01146 -3.11904 -3.12197 0.03072 0.01239 -3.13580 -3.12438 0.01061 3.12291 -0.01501 -0.02531 3.11996 -0.77609 1.33275 -2.91341 -2.90688 -0.79804 1.23899 1.34929 -2.82506 -0.78803 -2.88440 -0.76426 1.28966 0.24536 2.36550 -1.86376 1.09477 -1.01179 -3.06301 -1.01674 -3.12329 1.10866 -3.05674 1.11988 -0.93134 -0.77249 1.33446 -2.90405 -2.88954 -0.78259 1.26208 1.33942 -2.83681 -0.79214 -3.13799 0.00833 0.01106 -3.12581 0.01984 -3.12418 -3.12541 0.01376 -2.21543 -0.12436 1.97981 0.92999 3.02106 -1.15795 -0.01704 3.11970 -3.10165 0.03509 0.00206 -3.13718 3.08933 -0.04992 -2.60898 1.58139 -0.46464 0.58725 -1.50556 2.73160 0.05245 2.15410 -2.04189 -3.08399 -0.98234 1.10486 2.85662 -0.25534 -0.28727 2.88395 -0.86784 -2.98818 1.23646 1.22649 -0.89384 -2.95238 -3.02677 1.13608 -0.92246 0.00001 -0.00002 0.00008 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 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0.00001 0.00002 0.00000 0.00001 -0.00010 -0.00003 -0.00006 0.00014 -0.00002 -0.00007 -0.00006 -0.00012 0.00004 0.00002 -0.00002 0.00002 -0.00004 -0.00006 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00012 -0.00024 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00005 -0.00012 -0.00022 0.00037 0.00011 -0.00007 -0.00007 0.00007 -0.00013 0.00005 -0.00012 0.00004 0.00005 0.00008 -0.00001 -0.00003 0.00009 -0.00005 0.00006 -0.00017 0.00017 -0.00010 0.00013 -0.00004 0.00004 0.00002 -0.00003 -0.00012 0.00009 -0.00002 -0.00007 0.00003 -0.00022 0.00019 0.00007 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00010 0.00021 -0.00011 -0.00015 0.00010 -0.00007 0.00014 0.00009 -0.00010 0.00017 -0.00007 -0.00007 -0.00007 0.00000 0.00003 -0.00040 -0.00009 0.00022 0.00029 -0.00029 0.00032 0.00006 0.00005 0.00007 -0.00015 -0.00009 0.00005 0.00000 0.00004 -0.00001 0.00045 0.00011 -0.00040 -0.00037 0.00142 0.00146 0.00190 -0.00054 0.00036 -0.00144 -0.00163 0.00006 -0.00013 0.00161 0.00152 0.00153 -0.00006 -0.00015 -0.00014 -0.00032 0.00006 0.00096 0.00135 0.00022 0.00019 0.00037 0.00034 0.00003 0.00036 -0.00018 0.00015 -0.00051 -0.00047 -0.00045 -0.00024 -0.00019 -0.00017 -0.00018 -0.00013 -0.00011 -0.00133 -0.00150 -0.00162 -0.00174 -0.00191 -0.00204 0.00009 0.00002 0.00017 0.00007 0.00000 0.00015 0.00007 -0.00001 0.00014 0.00091 0.00095 0.00079 0.00101 0.00105 0.00090 0.00113 0.00117 0.00102 -0.00022 -0.00019 -0.00019 -0.00016 -0.00010 -0.00072 -0.00044 -0.00105 -0.00193 -0.00194 -0.00199 -0.00158 -0.00160 -0.00165 -0.00011 -0.00014 -0.00023 -0.00026 0.00026 0.00085 0.00038 0.00097 0.00008 -0.00007 0.00003 -0.00004 -0.00019 -0.00009 -0.00104 -0.00115 -0.00101 -0.00101 -0.00112 -0.00098 -0.00013 -0.00106 -0.00071 -0.00164 -0.00113 -0.00095 -0.00134 -0.00101 -0.00082 -0.00122 -0.00100 -0.00082 -0.00121 2.68775 2.67013 2.82000 2.48302 2.77296 2.86325 2.60813 2.70057 2.68856 2.93736 2.09171 2.09746 2.82441 2.92857 2.09472 2.09057 2.93753 2.09157 2.09624 2.09339 2.08945 2.65665 2.69920 2.87538 2.67530 2.71870 2.87889 2.86594 2.80302 2.91867 2.10066 2.08746 2.08939 2.07670 2.09092 2.08667 2.10084 2.08119 2.08926 2.09117 2.07708 1.83963 2.02124 2.31159 1.86337 2.10817 1.84667 2.36629 2.07021 1.93161 1.93311 1.92290 1.90305 1.91508 1.85656 1.95038 2.08456 2.24819 1.96153 1.90436 1.90940 1.89975 1.91933 1.86699 1.88783 1.92902 1.92948 1.93390 1.92509 1.85897 1.94307 1.90675 1.92307 1.90614 1.91237 1.87095 1.92461 2.16155 2.19700 2.04163 2.12381 2.11775 2.11597 2.12526 2.04064 2.00634 2.11772 2.15911 2.13487 2.10526 2.04305 1.94220 1.90110 1.94235 1.89855 1.91700 1.86027 1.94778 1.94478 1.94888 1.87105 1.86647 1.88072 1.98948 1.87916 1.87251 1.93032 1.92033 1.86708 1.93244 1.94565 1.94457 1.88706 1.88191 1.86938 2.20824 2.01491 2.05971 -0.00340 3.12792 -0.00610 -3.14122 0.58930 2.73755 -1.54134 -0.00284 3.11068 3.11636 -0.03147 -0.01424 3.12112 -2.89783 -0.78504 1.26424 0.23150 2.34429 -1.88962 0.01113 -3.11898 -3.12101 0.03207 0.01261 -3.13561 -3.12401 0.01095 3.12294 -0.01465 -0.02548 3.12011 -0.77660 1.33228 -2.91386 -2.90711 -0.79823 1.23881 1.34911 -2.82519 -0.78815 -2.88573 -0.76576 1.28804 0.24362 2.36358 -1.86580 1.09487 -1.01177 -3.06284 -1.01666 -3.12330 1.10881 -3.05668 1.11987 -0.93120 -0.77158 1.33541 -2.90326 -2.88853 -0.78154 1.26298 1.34056 -2.83563 -0.79112 -3.13821 0.00814 0.01087 -3.12597 0.01974 -3.12489 -3.12584 0.01271 -2.21736 -0.12631 1.97782 0.92841 3.01946 -1.15960 -0.01715 3.11956 -3.10188 0.03483 0.00232 -3.13633 3.08971 -0.04895 -2.60891 1.58132 -0.46460 0.58721 -1.50575 2.73151 0.05142 2.15295 -2.04289 -3.08500 -0.98346 1.10388 2.85649 -0.25639 -0.28799 2.88231 -0.86898 -2.98912 1.23512 1.22548 -0.89466 -2.95360 -3.02777 1.13527 -0.92367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.006078 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626291e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 6 10 17 19 4 5 6 10 11 7 20 21 8 9 22 23 9 24 25 26 27 13 14 16 13 14 15 18 19 17 28 29 30 31 32 33 34 35 36 37 38 1.4223 1.413 1.4921 1.314 1.4674 1.5152 1.3802 1.4291 1.4227 1.5544 1.1069 1.1099 1.4947 1.5498 1.1085 1.1063 1.5545 1.1068 1.1093 1.1078 1.1057 1.4058 1.4284 1.5216 1.4157 1.4386 1.5235 1.5166 1.4833 1.5446 1.1116 1.1046 1.1057 1.0989 1.1065 1.1043 1.1117 1.1013 1.1056 1.1066 1.0991 -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 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 6 17 4 4 5 3 3 10 3 3 3 7 7 20 1 1 3 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 1 1 4 4 4 14 13 13 14 10 10 12 11 11 12 12 12 12 17 17 28 11 11 11 30 30 31 2 2 2 15 15 33 13 13 13 35 35 36 2 2 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 10 19 5 6 6 10 11 11 7 20 21 20 21 21 3 8 8 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 13 13 14 16 16 14 15 15 12 18 18 12 19 19 17 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 14 38 38 105.4095 115.8222 132.444 106.7645 120.7894 105.8078 135.5798 118.6116 110.6797 110.7718 110.1525 109.0303 109.73 106.377 111.7445 119.4438 128.8088 112.3941 109.1095 109.3978 108.8431 109.97 106.9724 108.1593 110.5276 110.548 110.814 110.2903 106.5168 111.3219 109.2513 110.1816 109.2127 109.5724 107.2043 110.2671 123.8489 125.8829 116.9747 121.6978 121.3271 121.232 121.7705 116.9217 114.9541 121.3373 123.708 122.3249 120.6107 117.0643 111.2884 108.919 111.2924 108.771 109.8307 106.5916 111.5899 111.4315 111.6661 107.2072 106.9409 107.7554 114.0113 107.6731 107.2746 110.5826 110.0434 106.9575 110.7171 111.4748 111.4117 108.1289 107.8306 107.1045 126.523 115.4437 118.0135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 19 19 19 17 17 5 5 6 6 4 4 4 6 6 6 4 4 5 5 3 3 11 11 3 3 10 10 3 3 3 20 20 20 21 21 21 1 1 1 3 3 3 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 4 4 4 4 16 16 4 4 4 14 14 14 14 14 15 15 13 13 15 15 13 13 13 14 14 14 10 10 10 12 12 12 11 11 12 12 12 12 12 28 28 28 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 6 10 10 17 17 17 19 19 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 3 8 4 13 15 33 34 14 38 10 11 10 11 7 20 21 7 20 21 1 8 1 8 1 13 1 13 14 16 14 16 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 18 12 18 12 19 12 19 30 31 32 30 31 32 10 18 10 18 11 19 11 19 17 28 29 17 28 29 35 36 37 35 36 37 2 38 2 38 2 33 34 2 33 34 2 33 -0.2208 179.2103 -0.3262 -179.9573 33.6829 156.7664 -88.4208 -0.1317 178.2083 178.6363 -1.7101 -0.8192 178.8344 -166.1258 -45.0665 72.3477 13.2673 134.3266 -108.2591 0.6564 -178.7079 -178.8759 1.7599 0.7099 -179.6682 -179.0139 0.608 178.9298 -0.86 -1.4499 178.7603 -44.4665 76.3609 -166.926 -166.5518 -45.7243 70.9888 77.3086 -161.8639 -45.1509 -165.264 -43.7889 73.8923 14.0578 135.533 -106.7858 62.7259 -57.9711 -175.4977 -58.2547 -178.9516 63.5217 -175.1385 64.1646 -53.3621 -44.2605 76.4591 -166.39 -165.5586 -44.839 72.3119 76.7434 -162.5371 -45.3862 -179.7935 0.4773 0.6336 -179.0956 1.1368 -179.0021 -179.0725 0.7885 -126.9347 -7.1255 113.435 53.2845 173.0938 -66.3457 -0.9761 178.7458 -177.7115 2.0105 0.1183 -179.7474 177.0056 -2.8601 -149.4837 90.6072 -26.6217 33.647 -86.2621 156.509 3.0052 123.421 -116.9915 -176.6996 -56.2838 63.3037 163.6722 -14.6298 -16.4596 165.2383 -49.7238 -171.2099 70.8442 70.2729 -51.2131 -169.1591 -173.4212 65.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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5.348787 2.859692 2.680826 2.599913 4.233298 4.113928 5.353775 5.115655 4.100382 2.178275 4.686703 4.974546 3.481366 5.993380 1.098931 6.182398 6.456112 4.056739 2.190943 2.472615 4.540622 4.474457 6.128940 5.965305 5.098986 6.116079 6.332480 6.836896 1.774557 0.000000 5.549552 4.175083 3.963908 3.268432 4.036661 5.242765 5.477098 6.518791 6.535951 4.490911 2.186959 4.303326 4.977888 2.946718 5.359075 1.106492 5.133499 6.476986 3.038878 3.382354 4.181335 5.625751 5.926715 7.329550 6.951539 6.674955 7.522627 5.855735 6.229254 1.777583 1.781459 0.000000 7.144024 2.108574 7.611424 6.150946 8.743257 8.063762 10.059227 9.514095 10.400391 5.848638 5.300551 3.487635 4.697120 3.885049 2.191861 6.147882 1.104251 5.130155 3.248277 8.621957 8.982467 10.133693 10.914045 9.822068 9.843887 10.483228 11.434001 2.461604 2.562848 6.105228 7.198235 6.120501 0.000000 6.229939 2.108884 6.595323 5.203487 7.693361 7.061509 8.924100 8.489392 9.381208 4.965856 4.441779 2.876924 3.986386 3.182855 2.190572 5.329931 1.111720 4.604077 2.861911 7.466050 8.108839 8.848645 9.801605 8.936059 8.681211 9.624302 10.368711 3.093700 2.480180 5.584579 6.328852 5.134801 1.780840 0.000000 2.509875 6.363099 4.678302 4.072005 6.177642 3.928595 6.716781 4.783807 6.200043 2.643518 4.923597 3.480909 2.166738 4.652547 4.140686 6.418827 5.533171 1.101305 5.951378 6.732471 6.677018 6.777566 7.788813 4.610491 4.975098 6.397726 6.965327 4.488310 3.758879 6.969682 6.735379 6.982408 6.227896 5.622788 0.000000 3.781293 5.441774 5.549492 4.567874 7.046021 5.136961 7.868945 6.204813 7.473178 3.301067 4.969533 2.903192 2.179496 4.261098 2.988825 6.461270 4.503292 1.105596 5.274268 7.526302 7.368023 8.046785 8.891116 6.036862 6.559475 7.502189 8.349610 3.039856 2.569161 6.772415 6.998885 7.036609 4.989783 4.858001 1.786880 0.000000 3.710932 5.418982 5.500462 4.546056 6.991275 5.068971 7.718636 6.127829 7.489807 3.264642 4.985110 2.946561 2.179482 4.300080 3.106303 6.485932 4.313109 1.106613 5.333124 7.303943 7.552816 7.649834 8.795824 6.164913 6.202774 7.773331 8.304638 3.714157 2.404567 7.020381 7.040484 6.827884 4.904453 4.241403 1.784326 1.779498 0.000000 6.241117 2.043404 5.391554 4.159999 5.946227 6.441919 7.471092 7.893445 8.195995 4.881594 2.753262 3.468584 4.688775 2.222565 3.877878 2.600705 3.374662 6.039756 1.099119 5.619290 5.908637 7.743806 8.038376 8.455346 8.438432 8.150062 9.273515 4.084560 4.932916 2.214667 3.671804 2.587515 4.126454 3.818122 6.848063 6.240081 6.364535 0.000000 0.8178276 0.2380274 0.1876375 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10479 LenP2D= 34104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.801656946757 -787.885724663665 -0.084067716908 -788.055397045778 -0.169672382113 -787.588111145213 0.467285900565 -788.065816880218 -0.477705735004 -788.120250431949 -0.054433551731 -788.120744709156 -0.000494277207 -788.120812228241 -0.000067519085 -788.120820964534 -0.000008736292 -788.120825056775 -0.000004092242 -788.120788175249 0.000036881526 -788.120788386508 -0.000000211258 -788.120788323309 0.000000063199 -788.120788498289 -0.000000174981 -788.120788504044 -0.000000005755 -788.120788504464 -0.000000000419 -788.120788504520 -0.000000000057 -788.120788504531 -0.000000000010 -788.120788505 18 7.847679012879e+02 -4.648174409802e+03 1.667477667862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40669873e+00 3.15784422e-01 1.67266470e-02 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 8 7 6 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 0.000176951 0.000378040 -0.000333157 0.024827363 -0.008305550 -0.002352177 0.005335865 0.001926703 -0.000442836 -0.002552314 0.011136709 -0.000026427 -0.004656769 -0.011976132 0.000176640 -0.002604983 0.005886807 0.000333694 -0.003712492 -0.005623087 -0.003307233 -0.006949922 0.006891871 -0.002082838 -0.007353043 0.000935616 0.003581130 0.009240510 -0.000616162 0.000744910 -0.006285314 -0.000519080 0.000136670 0.001979446 0.000458772 -0.002567796 -0.011701951 -0.002624429 -0.001017490 0.011233866 0.000119212 -0.001656802 0.007610576 0.009144507 0.003290336 -0.003750697 -0.014824125 -0.002377383 0.005593752 0.004370109 -0.000153701 -0.002959852 0.012519604 0.000149053 -0.019753429 -0.001547963 0.003927583 -0.005059483 0.001915453 0.000958276 -0.000886409 -0.001453233 -0.000682178 0.000546099 0.000969780 -0.000540820 -0.000659343 -0.000526319 0.000509627 0.000581533 -0.001166620 -0.000371052 -0.000544602 -0.000579218 0.000519538 0.000957235 -0.000497328 0.000221285 -0.000431309 0.000039837 -0.000182542 0.001387497 -0.000595220 -0.000496877 -0.000368244 -0.001152912 0.001640965 0.000904123 -0.003962684 0.003837609 0.002776850 0.000546470 0.001495099 0.002350299 -0.002061931 -0.000790686 -0.004380902 -0.000386483 -0.003523028 -0.000825465 -0.002002916 0.002578844 -0.000921221 -0.001016009 -0.000032468 0.004077468 0.002155111 0.002581213 0.003868529 0.002250856 -0.002801335 0.002909784 -0.000208056 -0.000943645 0.024827363 0.005061469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.128256367974 -788.128264968669 -0.000008600695 -788.128264820338 0.000000148331 -788.128264997713 -0.000000177375 -788.128265003958 -0.000000006245 -788.128265005104 -0.000000001146 -788.128265005221 -0.000000000117 -788.128265005232 -0.000000000011 -788.128265005226 0.000000000005 -788.128265005 9 7.841265211607e+02 -4.622611676905e+03 1.655074491242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817014 -13.981739 -9.953769 -9.953030 -9.925139 -9.920532 -9.915950 -9.913035 -9.912321 -9.911935 -9.911757 -9.908989 -9.908542 -9.905930 -9.904853 -9.902272 -9.898824 -9.893495 -9.891673 -1.005004 -0.836340 -0.782380 -0.767644 -0.729457 -0.705526 -0.690321 -0.676582 -0.659180 -0.653251 -0.599077 -0.591603 -0.570173 -0.559261 -0.537642 -0.511480 -0.492185 -0.470773 -0.452414 -0.436586 -0.428417 -0.414418 -0.406003 -0.394104 -0.390957 -0.389612 -0.376647 -0.371295 -0.370349 -0.364683 -0.362897 -0.357535 -0.350659 -0.338008 -0.335898 -0.330144 -0.328352 -0.323781 -0.308124 -0.301348 -0.295312 -0.293325 -0.289221 -0.278425 -0.258032 -0.236833 -0.195327 -0.185228 -0.181198 -0.065554 -0.043415 0.008274 0.030734 0.062929 0.081812 0.082979 0.093287 0.096524 0.106123 0.111060 0.114794 0.124346 0.125624 0.127025 0.133989 0.139759 0.141025 0.145897 0.152970 0.158333 0.159949 0.164600 0.167956 0.175213 0.179282 0.181359 0.185617 0.192706 0.193318 0.203699 0.204426 0.210307 0.219782 0.223450 0.230801 0.239685 0.245752 0.248391 0.261321 0.266981 0.268172 0.274895 0.283707 0.284112 0.293674 0.297970 0.303020 0.310494 0.312475 0.318998 0.322879 0.326603 0.339490 0.342214 0.351102 0.358958 0.368234 0.370884 0.376450 0.378232 0.388568 0.392975 0.403092 0.406077 0.411910 0.426346 0.431508 0.433142 0.444032 0.445776 0.459147 0.464145 0.470630 0.480999 0.481738 0.505538 0.514255 0.532557 0.535340 0.542115 0.554642 0.558269 0.567749 0.584310 0.600741 0.609023 0.629075 0.644118 0.649793 0.654092 0.676007 0.695360 0.725214 0.746046 0.799158 0.813213 0.817636 0.831044 0.845436 0.857593 0.878536 0.904452 0.911556 0.931738 0.936324 0.955367 0.965321 0.969448 0.976083 0.986250 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85926 0.95277 0.90721 0.98806 1.18656 1.24590 0.18846 0.35044 0.45770 1.15990 0.83020 0.89579 0.76063 1.06240 0.98106 0.82629 0.14853 0.08919 0.22579 1.17428 0.81383 0.74012 0.41871 0.89118 0.90441 0.82453 -0.11137 -0.05743 0.24038 1.17427 0.81373 0.74370 0.49870 0.91267 0.90471 0.81754 -0.05010 -0.02817 0.24009 1.17425 0.81419 0.72052 0.65476 0.86385 0.89014 0.92164 0.09535 0.17962 0.19655 1.17444 0.81380 0.76285 0.40897 0.84080 0.84010 0.84252 -0.09626 0.02917 0.22710 1.17430 0.81424 0.72124 0.64314 0.86561 0.88378 0.90291 0.12181 0.12174 0.18335 1.17422 0.81422 0.72209 0.65065 0.85553 0.90517 0.92981 0.09625 0.14323 0.20966 1.17430 0.81428 0.72279 0.63182 0.89735 0.84722 0.90729 0.18277 0.04764 0.18394 1.17438 0.81366 0.76485 0.37750 0.82664 0.88266 0.84349 0.03116 0.17413 0.21007 1.17437 0.81377 0.74706 0.46262 0.91250 0.89716 0.76687 -0.04044 -0.08122 0.21206 1.17437 0.81379 0.74768 0.45005 0.90166 0.90943 0.77165 -0.07792 -0.19659 0.20362 1.17431 0.81384 0.74442 0.44545 0.90797 0.90592 0.79544 -0.10459 -0.09168 0.22623 1.17429 0.81381 0.74245 0.50310 0.90799 0.90726 0.80683 -0.10373 -0.15099 0.23923 1.17422 0.81418 0.71895 0.66531 0.86548 0.90779 0.91516 0.09582 0.18622 0.21888 1.17416 0.81426 0.71866 0.75149 0.94114 0.87349 0.92437 0.27063 0.16458 0.22899 1.17432 0.81422 0.73188 0.65555 0.92583 0.79747 0.91408 0.20934 0.09286 0.18409 1.17416 0.81430 0.72127 0.72647 0.94824 0.86772 0.92298 0.28796 0.16428 0.21727 1.17443 0.81395 0.76342 0.57793 0.88349 0.94363 0.75289 0.16715 0.19371 0.21260 0.51325 0.25926 0.51198 0.26493 0.51304 0.27619 0.51451 0.27537 0.50966 0.25502 0.51012 0.26104 0.51314 0.27316 0.51481 0.27196 0.50875 0.25742 0.51341 0.26188 0.50886 0.25868 0.51693 0.21910 0.50747 0.24950 0.51543 0.25502 0.50872 0.27333 0.50995 0.22288 0.50865 0.25827 0.50805 0.25897 0.51975 0.24068 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 O N C 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 -0.268739 0.020211 0.161359 -0.027153 -0.510883 0.156523 -0.432120 -0.500850 -0.409388 -0.098544 0.135240 0.302276 0.182693 0.159768 -0.562017 -0.861772 -0.499649 -0.844650 -0.483184 0.227484 0.223092 0.210777 0.210119 0.235321 0.228843 0.213700 0.213230 0.233830 0.224718 0.232460 0.263974 0.243029 0.229554 0.217945 0.267170 0.233081 0.232971 0.239578 0.00000 -1.48671485e+00 2.97174045e-01 -1.29762732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7789 0.7553 -0.0330 3.8537 -112.9386 -107.8780 -113.2860 13.2851 -0.1914 -0.8334 -1.5711 3.4895 -1.9184 13.2851 -0.1914 -0.8334 -115.0061 0.0840 -0.0823 -5.6812 63.7244 -3.3116 2.7212 2.5145 3.5230 -2.1017 -5971.5512 -1748.0830 -199.7960 233.6299 -3.5367 -15.7433 -1.3250 -0.5986 4.2583 -1311.3859 -991.4469 -324.9738 -12.0673 5.2292 -12.6041 0 -788.128265 4.204E-9 2.543E-5 -1.1680466,2.5943583,-1.4263117,9.8771653,-0.1422964,-0.6196115 C01 [X(C17H19N1O1)] -1.4867149 0.297174 -0.0129763 @ 0.000015136 0.000023557 0.000004781 -0.000047650 -0.000066199 0.000070241 -0.000031708 0.000000590 0.000067127 -0.000003410 -0.000008326 -0.000033389 0.000004561 0.000028643 -0.000011299 -0.000009056 -0.000018409 -0.000038034 0.000007397 0.000004244 0.000017196 0.000027811 -0.000029470 -0.000001014 0.000025822 -0.000009281 -0.000020869 -0.000046493 0.000005681 -0.000003939 0.000062688 0.000009165 0.000020571 -0.000002917 0.000042523 -0.000002100 0.000033708 0.000010439 -0.000003304 -0.000050355 -0.000076424 -0.000009699 -0.000011007 -0.000038742 -0.000022983 0.000008934 0.000026336 -0.000014239 0.000050935 0.000091509 -0.000050590 0.000016034 -0.000047900 -0.000009630 0.000049591 0.000021918 -0.000049779 0.000010104 -0.000002229 0.000005326 -0.000012399 -0.000015242 -0.000005220 -0.000003509 -0.000006540 -0.000006526 -0.000001974 0.000001959 -0.000003898 -0.000008324 -0.000004704 0.000010535 0.000000438 0.000024258 0.000003626 -0.000010019 -0.000000985 0.000005909 -0.000002389 -0.000001722 0.000004912 0.000006092 0.000010437 0.000006421 -0.000005641 0.000011945 0.000010334 -0.000003963 -0.000008038 -0.000001178 0.000003207 -0.000007712 0.000000632 -0.000004704 0.000003349 0.000008409 -0.000008178 -0.000017893 0.000002905 -0.000026959 0.000016133 0.000010150 -0.000001955 0.000015418 -0.000004097 -0.000017913 0.000009500 0.000005521 -0.000006622 0.000006601 0.000005897 -0.000005313 -0.000004391 0.000031292 234.18799999999987 AuxInfo=1/0/N:16,18,7,9,5,8,15,17,19,11,13,12,3,14,6,4,10,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2C3C3CC3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s6;s7s8;s1s4;s4;;s10s12;s11s12;s12;s11;s2s15;s13;s2s14;s5;s5;s7;s7;s8;s8;s9;s9;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000270883 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:16,18,7,9,5,8,15,17,19,11,13,12,3,14,6,4,10,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2C3C3CC3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s6;s7s8;s1s4;s4;;s10s12;s11s12;s12;s11;s2s15;s13;s2s14;s5;s5;s7;s7;s8;s8;s9;s9;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20159.inp" -scrdir="/scratch/" chk=000270883-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270883 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 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000037 0.020890 0.005635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.408716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.2824149639 228 532 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 234.18799999999987 AuxInfo=1/0/N:16,18,7,9,5,8,15,17,19,11,13,12,3,14,6,4,10,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2C3C3CC3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s6;s7s8;s1s4;s4;;s10s12;s11s12;s12;s11;s2s15;s13;s2s14;s5;s5;s7;s7;s8;s8;s9;s9;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503821 0.000000 2.319953 6.343848 0.000000 2.331899 4.917091 1.467397 0.000000 3.751623 7.239731 1.515189 2.729475 0.000000 1.422269 7.100729 1.380176 2.286146 2.518258 0.000000 4.210778 8.670768 2.524970 3.959107 1.554416 2.800088 0.000000 2.519293 8.594720 2.593190 3.756491 3.095780 1.494663 2.563213 0.000000 3.798339 9.221001 2.888842 4.313289 2.579436 2.469541 1.549762 1.554472 0.000000 1.412976 5.096863 2.310429 1.429093 3.808553 2.255511 4.722341 3.675424 4.682365 0.000000 3.658755 3.751516 2.675714 1.422698 3.508353 3.697701 4.951187 5.146721 5.538765 2.452268 0.000000 3.717813 2.947408 4.265662 2.843572 5.563453 4.600385 6.772210 6.049766 6.956358 2.379092 2.511475 0.000000 2.487117 4.358394 3.680316 2.524646 5.146897 3.615277 6.121658 4.960728 6.059982 1.405837 2.936469 1.415741 0.000000 4.159158 2.499335 3.875038 2.430638 4.893871 4.626515 6.281319 6.120567 6.735478 2.755215 1.428404 1.438601 2.487158 0.000000 5.046800 2.547067 5.788012 4.363496 7.075987 6.060337 8.295136 7.475137 8.446297 3.808243 3.865415 1.523451 2.568350 2.524897 0.000000 4.901222 4.258919 3.281234 2.571822 3.451721 4.575380 4.984249 5.872295 5.880925 3.865976 1.521603 3.906371 4.457833 2.572097 5.090938 0.000000 6.189381 1.492084 6.549247 5.094612 7.668286 7.042065 8.976801 8.503292 9.358020 4.862521 4.250000 2.532822 3.809362 2.850690 1.544560 5.151236 0.000000 2.984137 5.363765 4.822156 3.900323 6.334912 4.368460 7.093176 5.456556 6.772841 2.548385 4.452056 2.586047 1.516625 3.902319 3.060043 5.973416 4.464219 0.000000 5.642426 1.313966 5.184661 3.804955 5.995273 6.060145 7.462237 7.548532 8.054151 4.236983 2.529500 2.492314 3.810102 1.483323 2.804321 2.974976 2.379238 5.077112 0.000000 4.415872 6.997184 2.170383 3.009860 1.106880 3.320523 2.182527 3.992255 3.513313 4.243264 3.441636 5.687082 5.476736 4.837399 7.158385 3.066887 7.534525 6.766142 5.767729 0.000000 4.331200 7.383582 2.164841 3.148626 1.109929 3.169672 2.193860 3.706030 2.972367 4.291308 3.711838 5.873263 5.565995 5.100123 7.346119 3.430897 7.945997 6.792468 6.090175 1.774803 0.000000 4.351435 8.814036 2.901802 4.228981 2.184734 3.051080 1.108471 2.777513 2.177184 4.894691 5.223289 6.924221 6.249559 6.490028 8.426037 5.317751 9.037458 7.164498 7.671848 2.419091 3.085718 0.000000 5.279249 9.406048 3.466491 4.852492 2.186857 3.862021 1.106288 3.520315 2.190143 5.735391 5.690888 7.693955 7.129297 7.078267 9.215135 5.467563 9.832403 8.149283 8.157533 2.585228 2.432444 1.780032 0.000000 2.724184 9.052129 3.372293 4.353621 3.997555 2.149234 3.514796 1.106800 2.205468 4.016565 5.753430 6.358347 5.159581 6.598596 7.698522 6.592512 8.868575 5.416555 8.052120 4.973700 4.420929 3.837582 4.363420 0.000000 2.927758 9.016994 3.230759 4.314629 3.695722 2.151370 2.956537 1.109275 2.200635 4.127463 5.693296 6.463104 5.330908 6.608391 7.850585 6.447147 8.827640 5.700947 8.037218 4.397873 4.491902 2.743786 3.904509 1.775834 0.000000 4.078862 9.264994 3.129389 4.454062 2.801968 2.846583 2.181966 2.185602 1.107763 4.864556 5.598606 7.045682 6.203398 6.788219 8.510342 5.884934 9.473847 6.938929 8.066144 3.849694 2.773639 3.091077 2.546405 2.444689 3.091947 0.000000 4.665947 10.287631 3.949794 5.376754 3.533277 3.419640 2.192412 2.188724 1.105694 5.671325 6.612906 7.985843 7.028315 7.805883 9.465701 6.920785 10.389585 7.630446 9.131098 4.350238 3.917174 2.539160 2.490380 2.621947 2.445269 1.781647 0.000000 5.471849 2.879954 6.213901 4.813827 7.482300 6.479766 8.737583 7.871192 8.794955 4.277327 4.294419 2.157480 3.081296 3.000429 1.111604 5.446854 2.174005 3.454331 3.136554 7.655827 7.605802 8.992246 9.620420 7.986545 8.363828 8.723396 9.834528 0.000000 5.151534 3.483432 6.265881 4.924275 7.644559 6.324307 8.735687 7.653055 8.776098 4.098822 4.666325 2.182492 2.724313 3.429511 1.104623 5.990318 2.182534 2.665636 3.842100 7.773041 8.012928 8.785196 9.718222 7.806231 7.920437 8.910479 9.739625 1.776824 0.000000 5.624594 4.128913 4.106334 3.343469 4.237933 5.365225 5.787302 6.656274 6.604774 4.531198 2.185381 4.234581 4.959087 2.860188 5.228277 1.105671 5.218622 6.449959 2.875370 3.950959 3.960463 6.245304 6.178952 7.279993 7.331034 6.448986 7.660692 5.386885 6.232003 0.000000 4.868327 5.348787 2.859693 2.680826 2.599913 4.233299 4.113928 5.353776 5.115656 4.100382 2.178276 4.686703 4.974547 3.481366 5.993380 1.098932 6.182398 6.456113 4.056738 2.190943 2.472615 4.540623 4.474457 6.128941 5.965305 5.098986 6.116080 6.332480 6.836896 1.774557 0.000000 5.549552 4.175083 3.963907 3.268431 4.036660 5.242765 5.477098 6.518791 6.535951 4.490910 2.186959 4.303326 4.977889 2.946718 5.359076 1.106491 5.133500 6.476986 3.038879 3.382354 4.181335 5.625751 5.926715 7.329550 6.951538 6.674954 7.522627 5.855735 6.229254 1.777583 1.781458 0.000000 7.144023 2.108573 7.611424 6.150946 8.743257 8.063762 10.059227 9.514095 10.400390 5.848637 5.300550 3.487634 4.697120 3.885049 2.191861 6.147881 1.104250 5.130156 3.248276 8.621956 8.982466 10.133692 10.914045 9.822068 9.843886 10.483227 11.434001 2.461603 2.562848 6.105229 7.198235 6.120501 0.000000 6.229940 2.108884 6.595324 5.203487 7.693361 7.061509 8.924101 8.489392 9.381208 4.965856 4.441779 2.876924 3.986387 3.182856 2.190572 5.329931 1.111720 4.604078 2.861911 7.466051 8.108839 8.848646 9.801605 8.936060 8.681211 9.624303 10.368712 3.093700 2.480181 5.584580 6.328852 5.134801 1.780839 0.000000 2.509875 6.363098 4.678302 4.072005 6.177642 3.928594 6.716781 4.783807 6.200043 2.643518 4.923597 3.480909 2.166738 4.652547 4.140685 6.418827 5.533171 1.101304 5.951377 6.732471 6.677018 6.777566 7.788813 4.610492 4.975098 6.397726 6.965327 4.488310 3.758878 6.969682 6.735379 6.982408 6.227896 5.622788 0.000000 3.781292 5.441774 5.549492 4.567873 7.046021 5.136959 7.868945 6.204813 7.473177 3.301067 4.969532 2.903192 2.179496 4.261098 2.988825 6.461270 4.503292 1.105596 5.274267 7.526302 7.368022 8.046784 8.891115 6.036862 6.559474 7.502188 8.349609 3.039856 2.569161 6.772415 6.998885 7.036609 4.989783 4.858001 1.786879 0.000000 3.710932 5.418981 5.500463 4.546056 6.991276 5.068970 7.718636 6.127829 7.489807 3.264643 4.985110 2.946562 2.179481 4.300081 3.106303 6.485932 4.313109 1.106613 5.333123 7.303943 7.552816 7.649834 8.795824 6.164913 6.202774 7.773331 8.304638 3.714157 2.404566 7.020381 7.040484 6.827884 4.904453 4.241403 1.784326 1.779499 0.000000 6.241117 2.043404 5.391555 4.159999 5.946227 6.441919 7.471092 7.893446 8.195995 4.881594 2.753262 3.468584 4.688776 2.222565 3.877878 2.600705 3.374662 6.039756 1.099119 5.619291 5.908637 7.743807 8.038376 8.455347 8.438431 8.150062 9.273516 4.084560 4.932916 2.214668 3.671805 2.587515 4.126453 3.818122 6.848062 6.240081 6.364535 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:16,18,7,9,5,8,15,17,19,11,13,12,3,14,6,4,10,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:38ON2C3C3CC3CCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s5;s6;s7s8;s1s4;s4;;s10s12;s11s12;s12;s11;s2s15;s13;s2s14;s5;s5;s7;s7;s8;s8;s9;s9;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8178276 0.2380274 0.1876375 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= 11628 NPrTT= 59109 LenC2= 10479 LenP2D= 34104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.828375773940 -787.908716172605 -0.080340398665 -788.064808094193 -0.156091921588 -787.583050370761 0.481757723432 -788.070217295635 -0.487166924873 -788.127819973634 -0.057602677999 -788.128205025734 -0.000385052101 -788.128271278240 -0.000066252505 -788.128280174686 -0.000008896446 -788.128284381870 -0.000004207184 -788.128263413649 0.000020968221 -788.128263648408 -0.000000234758 -788.128263564149 0.000000084258 -788.128263756588 -0.000000192438 -788.128263763241 -0.000000006653 -788.128263763697 -0.000000000456 -788.128263763769 -0.000000000072 -788.128263763773 -0.000000000004 -788.128263764 18 7.841265026321e+02 -4.622611648482e+03 1.655074467123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790224. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.33D+02 1.57D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.43D+02 3.15D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.86D-01 6.94D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.84D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.32D-08 1.94D-05. 8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.23D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.76D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.773 4.426 197.840 -1.414 2.409 109.692 512.178 33.976 392.835 -3.815 10.115 190.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3049.900S 2018-03-16T12:03:49.000+01:00 -18.81702 -13.98174 -9.95377 -9.95303 -9.92514 -9.92053 -9.91595 -9.91303 -9.91232 -9.91194 -9.91176 -9.90899 -9.90854 -9.90593 -9.90485 -9.90227 -9.89882 -9.89350 -9.89168 -1.00501 -0.83634 -0.78238 -0.76764 -0.72946 -0.70553 -0.69032 -0.67658 -0.65918 -0.65325 -0.59908 -0.59160 -0.57017 -0.55926 -0.53764 -0.51148 -0.49219 -0.47077 -0.45241 -0.43659 -0.42842 -0.41442 -0.40600 -0.39410 -0.39096 -0.38961 -0.37665 -0.37130 -0.37035 -0.36468 -0.36290 -0.35754 -0.35066 -0.33801 -0.33590 -0.33014 -0.32835 -0.32378 -0.30812 -0.30135 -0.29531 -0.29333 -0.28922 -0.27843 -0.25803 -0.23683 -0.19533 -0.18523 -0.18120 -0.06555 -0.04342 0.00827 0.03073 0.06293 0.08181 0.08298 0.09329 0.09652 0.10612 0.11106 0.11479 0.12434 0.12563 0.12702 0.13399 0.13976 0.14102 0.14590 0.15297 0.15833 0.15995 0.16460 0.16796 0.17521 0.17928 0.18136 0.18562 0.19271 0.19332 0.20370 0.20443 0.21031 0.21978 0.22345 0.23080 0.23969 0.24575 0.24839 0.26132 0.26698 0.26817 0.27489 0.28371 0.28411 0.29366 0.29797 0.30302 0.31049 0.31247 0.31899 0.32287 0.32660 0.33949 0.34221 0.35110 0.35895 0.36823 0.37088 0.37645 0.37823 0.38857 0.39298 0.40309 0.40608 0.41190 0.42635 0.43152 0.43314 0.44404 0.44577 0.45915 0.46414 0.47063 0.48100 0.48174 0.50554 0.51425 0.53256 0.53533 0.54212 0.55464 0.55827 0.56775 0.58430 0.60074 0.60903 0.62907 0.64412 0.64979 0.65409 0.67601 0.69536 0.72521 0.74605 0.79916 0.81322 0.81763 0.83105 0.84544 0.85759 0.87854 0.90446 0.91156 0.93174 0.93632 0.95537 0.96532 0.96945 0.97608 0.98625 1.03181 1.04668 1.06368 1.07875 1.09244 1.09979 1.10653 1.11555 1.12075 1.13020 1.13418 1.15106 1.15944 1.17782 1.18949 1.20717 1.23125 1.24034 1.24427 1.26869 1.28716 1.30470 1.32445 1.34687 1.37551 1.38576 1.43471 1.44775 1.52178 1.79421 22.32883 22.50403 22.55398 22.56905 22.58651 22.59150 22.60812 22.63183 22.63974 22.64404 22.66543 22.66851 22.67737 22.70671 22.78244 22.80594 22.87228 31.54708 41.55292 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 O N C 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 -0.268755 0.020210 0.161378 -0.027094 -0.510907 0.156455 -0.432110 -0.500828 -0.409354 -0.098545 0.135232 0.302316 0.182643 0.159710 -0.561972 -0.861791 -0.499656 -0.844647 -0.483164 0.227478 0.223097 0.210770 0.210112 0.235322 0.228846 0.213687 0.213227 0.233816 0.224720 0.232468 0.263980 0.243037 0.229553 0.217946 0.267174 0.233089 0.232981 0.239575 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 O N C C C C C C C C C C C C C C C C C -0.268755 0.020210 0.161378 -0.027094 -0.060332 0.156455 -0.011228 -0.036660 0.017560 -0.098545 0.135232 0.302316 0.182643 0.159710 -0.103436 -0.122306 -0.052157 -0.111404 -0.243589 0.00000 1.47926319e+00 3.32436934e-01 1.28440279e-02 2.88773216e+02 4.42646630e+00 1.97840041e+02 -1.41398764e+00 2.40883546e+00 1.09692133e+02 -8.8890 -0.0003 0.0002 0.0005 3.3199 5.8967 47.0779 75.5835 98.8304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0529 75.5816 98.8268 115.2955 124.4001 127.2375 133.2170 155.2676 173.2886 236.2410 255.7481 268.0979 290.3273 309.8948 319.8475 335.4057 353.6436 369.4901 439.5936 456.9474 460.9213 490.4339 508.9790 538.9425 587.5715 615.4130 617.9100 631.7399 666.9026 672.5521 716.9496 754.3436 781.7939 818.7808 828.3837 839.7096 866.7538 890.8355 909.9011 916.8975 921.0337 965.3282 1002.3474 1007.5771 1033.9166 1034.7122 1055.2191 1058.2667 1066.3688 1074.0422 1081.8611 1086.8580 1102.7704 1130.6772 1142.4852 1175.3466 1187.9495 1219.8870 1229.6423 1234.4493 1250.3408 1271.0525 1305.6960 1310.4109 1330.8629 1337.7303 1348.6037 1350.6678 1361.2978 1369.7981 1391.7049 1398.2233 1401.8295 1415.9617 1447.4819 1455.2621 1457.6620 1465.3709 1467.3744 1470.2615 1470.8527 1475.3285 1480.8430 1482.4199 1489.9991 1573.1789 1595.4778 1618.5156 1632.0516 2948.9242 2959.2929 2960.4221 2967.8175 2979.6361 2981.3363 2983.4237 2988.0727 3019.6178 3027.6171 3044.6678 3046.5233 3049.3953 3052.5104 3053.7883 3056.6130 3088.6773 3103.0910 3122.6610 3.7167 2.7796 1.8046 1.8268 1.6753 1.3156 2.4550 3.5531 2.5047 2.8814 2.9433 2.9050 3.1477 2.2345 2.9189 4.0774 4.3448 3.3590 4.0985 3.1610 4.3437 3.4397 4.2209 3.7120 4.1531 3.9757 5.2295 4.7828 3.0801 3.7432 4.0807 2.8307 4.2255 3.3117 1.4623 2.9429 2.6797 2.8364 1.5167 3.1159 1.6254 2.2324 2.4941 2.5223 1.5687 1.5431 2.1039 2.2696 1.9001 2.4915 2.5725 2.8562 2.9772 1.3772 1.4094 1.2415 2.1021 2.3119 1.2708 1.3435 1.6679 2.0883 1.4643 1.9403 1.4044 1.4854 1.5567 1.8121 1.6175 4.1879 3.2903 1.3562 1.2676 2.7035 1.0902 1.1166 1.1265 1.0917 1.0935 1.5056 1.4507 1.1545 1.1926 1.0607 1.2735 7.7777 7.5736 8.4435 7.7523 1.0697 1.0640 1.0651 1.0637 1.0389 1.0643 1.0413 1.0627 1.0946 1.0951 1.0918 1.0990 1.0950 1.0971 1.0968 1.1038 1.0886 1.0976 1.0935 0.0048 0.0094 0.0104 0.0143 0.0153 0.0125 0.0257 0.0505 0.0443 0.0947 0.1134 0.1230 0.1563 0.1264 0.1759 0.2703 0.3201 0.2702 0.4666 0.3889 0.5437 0.4875 0.6443 0.6352 0.8448 0.8872 1.1764 1.1246 0.8071 0.9976 1.2358 0.9490 1.5216 1.3081 0.5912 1.2226 1.1861 1.3262 0.7398 1.5434 0.8124 1.2257 1.4764 1.5087 0.9880 0.9734 1.3803 1.4976 1.2730 1.6934 1.7740 1.9878 2.1332 1.0373 1.0839 1.0105 1.7478 2.0271 1.1321 1.2063 1.5363 1.9878 1.4708 1.9631 1.4656 1.5661 1.6681 1.9477 1.7661 4.6297 3.7547 1.5622 1.4676 3.1935 1.3459 1.3933 1.4103 1.3812 1.3873 1.9175 1.8491 1.4805 1.5408 1.3734 1.6658 11.3412 11.3588 13.0318 12.1660 5.4806 5.4897 5.4999 5.5202 5.4345 5.5735 5.4607 5.5905 5.8802 5.9145 5.9632 6.0099 5.9994 6.0230 6.0265 6.0760 6.1186 6.2268 6.2823 0.1110 1.3519 0.3562 3.7853 0.1975 0.5211 0.3892 0.9550 2.7390 1.4799 0.5498 0.7787 0.7421 0.6714 1.4465 2.1238 2.9808 4.0920 3.2290 4.2421 0.3181 0.5653 3.9916 2.9999 4.9872 1.5539 2.7853 4.0825 6.7193 1.7423 2.2677 12.8097 3.5660 5.0040 7.2580 5.7326 8.4155 6.5643 0.8528 4.6237 8.2971 6.1934 8.2632 2.1458 2.8926 2.4962 3.2479 7.3280 6.0125 40.8921 26.7280 35.7983 5.6436 1.5857 5.0132 4.8815 14.6594 2.6745 7.9217 5.4119 3.8048 6.7520 9.0270 55.4669 2.2294 5.6162 7.9144 1.8947 7.9133 3.2029 9.3113 11.3166 19.4013 4.3055 11.6370 6.4763 5.3692 11.6625 10.4409 11.6487 5.6910 3.0963 12.1518 16.2467 11.1775 72.2863 13.6178 10.5981 14.9153 30.9686 31.9467 48.4179 37.1766 30.9481 31.7629 24.5187 32.4165 32.7162 18.4948 42.7932 74.3886 46.1963 15.6355 12.1476 62.3614 31.4566 7.3828 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