Gaussian 09 GINC-KIMIK2101 CBGUSER 000005311 EM64L-G09RevD.01 14-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 244.1613999999999 0 1 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13500.inp" -scrdir="/scratch/" chk=000005311.chk nprocshared=8 mem=21GB #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 000005311 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 12 13 5 39 12 14 32 13 33 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 15 16 17 34 18 35 19 36 19 37 38 1.2265 1.2293 1.4012 0.9722 1.3922 1.4153 1.0179 1.3717 1.0136 1.5305 1.5317 1.0966 1.0969 1.5314 1.0967 1.0968 1.5282 1.0972 1.0973 1.5278 1.0973 1.0973 1.5237 1.0968 1.0971 1.5148 1.0965 1.0969 1.3949 1.3949 1.3949 1.087 1.3948 1.0808 1.3948 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 12 14 3 3 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 4 2 2 5 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 14 32 32 13 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 4 10 10 5 11 11 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 100.1791 127.5523 117.4164 115.0312 115.9335 117.0669 126.5354 111.2295 109.731 109.5696 109.5706 109.4477 107.2042 111.2533 109.7091 109.5927 109.5718 109.4169 107.208 112.3726 109.6845 109.3462 109.4204 109.3169 106.5281 112.4426 109.6959 109.5502 109.3223 109.2941 106.3495 113.9058 109.5507 109.539 108.155 107.7858 107.7109 112.5711 110.252 110.0984 107.794 109.2766 106.6491 127.309 122.1168 110.5624 125.3792 121.646 112.9745 119.988 120.0162 119.9958 120.007 120.7464 119.2466 119.9987 124.3308 115.6703 119.9946 120.013 119.9924 120.0022 120.0789 119.9189 120.0016 120.0018 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 14 14 32 32 12 12 32 32 3 3 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 4 4 16 16 4 4 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 12 12 12 12 14 14 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 33 1 10 1 10 15 16 15 16 2 11 2 11 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 4 1 4 1 4 2 5 2 5 2 5 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -95.816 91.4842 1.2406 -179.9994 -178.8892 -0.1292 -179.7353 0.2287 0.3919 -179.6442 -0.0052 179.782 171.8992 -8.3136 178.7378 -59.8539 57.6024 -59.8563 61.5519 179.0083 57.5947 179.0029 -63.5407 -178.5739 59.4794 -56.9969 59.9265 -62.0202 -178.4965 -57.3595 -179.3062 64.2175 -178.7693 59.3536 -57.0312 59.7423 -62.1348 -178.5196 -57.531 -179.4081 64.207 176.9418 -61.7871 56.1549 -60.9615 60.3095 178.2516 55.3481 176.6192 -65.4388 179.349 -60.2456 57.1544 -58.5619 61.8435 179.2435 57.4653 177.8708 -64.7293 -1.1628 -179.9984 -123.2068 57.9576 120.599 -58.2365 89.7978 -89.9984 -32.0122 148.1916 -147.5447 32.6591 179.9813 -0.0237 0.0174 -179.9877 -179.9764 0.1915 -0.0125 -179.8446 -0.0186 179.9966 179.9864 0.0016 0.0087 -179.9681 179.855 -0.1219 0.0149 179.9964 179.9997 -0.0188 -0.0099 -179.9915 179.9669 -0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 8787 LenP2D= 27802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00225 0.00335 0.00351 0.00368 0.00392 0.00422 0.00512 0.01280 0.01478 0.01631 0.01774 0.01951 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02432 0.03144 0.03506 0.03516 0.03532 0.03570 0.04045 0.04162 0.04208 0.04805 0.04820 0.04821 0.04845 0.05420 0.05468 0.08300 0.08334 0.08352 0.08358 0.09148 0.09302 0.12163 0.12182 0.12218 0.12222 0.12843 0.12881 0.14641 0.15558 0.16000 0.16000 0.16003 0.16021 0.16059 0.18058 0.21705 0.21848 0.21891 0.21922 0.21990 0.22004 0.22027 0.22434 0.22717 0.23161 0.23704 0.24323 0.24723 0.25967 0.27979 0.29281 0.29314 0.29362 0.29473 0.29601 0.30522 0.31502 0.33934 0.33977 0.33985 0.33990 0.34010 0.34022 0.34038 0.34050 0.34054 0.34066 0.34132 0.34485 0.35149 0.35236 0.35257 0.35324 0.35458 0.37956 0.42213 0.42549 0.44242 0.44677 0.45369 0.46115 0.46224 0.46484 0.46998 0.48363 0.49563 0.52513 0.57918 0.83948 0.88349 RFO step: Lambda=-2.25759467D-07. 1 2 3 0.00139007 0.00000259 0.00000000 0.00000168 0.00000140 0.00000140 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39475 2.42424 2.72003 1.91797 2.63951 2.69509 1.93278 2.59361 1.92330 2.92069 2.91744 2.09779 2.09805 2.91739 2.09784 2.09762 2.92268 2.09481 2.09024 2.92701 2.09054 2.09451 2.90113 2.09457 2.09647 2.87148 2.09420 2.09412 2.68682 2.68521 2.66289 2.07543 2.66822 2.06209 2.67344 2.07043 2.67140 2.07092 2.06948 1.74686 2.25222 2.02047 2.01046 2.05546 1.96177 2.26577 1.96789 1.90470 1.90682 1.91857 1.90655 1.85590 1.96749 1.90713 1.90406 1.90828 1.91720 1.85635 1.96535 1.91580 1.92474 1.91005 1.88503 1.85964 1.96190 1.92449 1.91491 1.88916 1.90956 1.86091 1.95420 1.92662 1.89664 1.94651 1.87214 1.86398 1.95200 1.90169 1.92838 1.87871 1.93247 1.86768 2.15817 2.12771 1.99719 2.05764 2.18342 2.04210 2.04666 2.14765 2.08888 2.10053 2.09249 2.09016 2.08070 2.08202 2.12047 2.09868 2.08613 2.09838 2.11715 2.07445 2.09159 2.08043 2.10000 2.10275 0.00285 3.12534 -0.02334 3.10200 3.12793 -0.02991 -3.12848 0.01289 0.00348 -3.13833 -0.00091 -3.13618 -3.11951 0.02841 3.13533 -1.02228 1.00056 -1.01059 1.11498 3.13782 1.01191 3.13748 -1.12287 3.13654 1.00396 -1.03974 1.00708 -1.12550 3.11399 -1.02307 3.12754 1.08384 -3.13720 1.03632 -1.00825 1.02107 -1.08860 -3.13316 -1.00983 -3.11950 1.11912 2.98434 -1.11910 0.91960 -1.16303 1.01672 3.05542 0.85481 3.03456 -1.20993 -3.01684 -0.94205 1.10513 -0.88700 1.18779 -3.04821 1.13436 -3.07404 -1.02686 -0.74775 2.40979 -2.91644 0.24109 1.33150 -1.79415 0.84838 -2.30005 -1.23998 1.89478 3.00729 -0.14114 3.14078 -0.00010 -0.00060 -3.14148 -3.14046 0.00143 0.00091 -3.14039 -0.00009 -3.14145 3.14078 -0.00057 -0.00054 3.14139 3.14075 -0.00049 0.00047 -3.14140 -3.14137 -0.00005 -0.00015 -3.14146 3.14110 -0.00022 0.00010 0.00016 -0.00003 -0.00017 -0.00007 0.00001 0.00000 -0.00017 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00010 0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00035 -0.00002 0.00012 -0.00005 -0.00006 -0.00001 -0.00016 -0.00003 -0.00009 -0.00006 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00010 -0.00005 -0.00006 -0.00010 -0.00001 -0.00005 -0.00035 0.00001 -0.00010 0.00007 0.00005 -0.00007 -0.00002 -0.00008 0.00000 -0.00001 -0.00002 -0.00009 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00006 -0.00029 0.00034 0.00001 0.00004 -0.00002 0.00004 0.00002 -0.00010 0.00007 0.00004 0.00000 -0.00002 -0.00001 -0.00009 0.00013 0.00001 0.00005 -0.00006 -0.00009 -0.00005 -0.00011 0.00005 0.00007 -0.00008 -0.00002 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0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00001 0.00005 -0.00002 -0.00008 -0.00028 -0.00009 0.00003 0.00001 -0.00023 -0.00002 0.00003 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00007 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00014 0.00001 0.00004 0.00017 -0.00001 0.00005 -0.00005 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00006 -0.00002 0.00003 -0.00002 0.00005 0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00003 -0.00004 0.00012 -0.00015 0.00000 0.00002 -0.00006 -0.00015 0.00002 0.00021 -0.00005 0.00010 -0.00012 0.00002 -0.00008 -0.00003 0.00012 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00003 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00161 -0.00003 -0.00019 -0.00022 -0.00014 -0.00017 0.00035 0.00027 0.00029 0.00022 0.00037 -0.00013 -0.00154 -0.00203 0.00020 0.00021 0.00024 0.00018 0.00019 0.00023 0.00023 0.00024 0.00027 -0.00029 -0.00032 -0.00034 -0.00028 -0.00031 -0.00033 -0.00031 -0.00034 -0.00036 0.00001 0.00004 -0.00005 0.00000 0.00003 -0.00006 -0.00004 -0.00001 -0.00009 -0.00031 -0.00011 -0.00012 -0.00033 -0.00013 -0.00013 -0.00027 -0.00007 -0.00008 0.00005 0.00005 -0.00013 0.00007 0.00008 -0.00010 0.00006 0.00006 -0.00012 -0.00133 -0.00131 -0.00149 -0.00146 -0.00146 -0.00144 0.00060 0.00113 0.00065 0.00118 0.00058 0.00111 -0.00005 -0.00001 0.00002 0.00006 0.00004 0.00003 -0.00004 -0.00005 0.00005 -0.00001 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00003 -0.00010 -0.00002 -0.00004 0.00004 0.00008 0.00000 0.00004 -0.00004 0.00014 0.00034 -0.00010 -0.00016 -0.00014 -0.00002 0.00000 -0.00040 -0.00005 -0.00006 -0.00014 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00012 -0.00005 -0.00004 -0.00024 0.00000 -0.00001 -0.00018 0.00000 -0.00005 0.00002 0.00004 -0.00006 -0.00001 -0.00006 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00005 0.00003 -0.00008 0.00008 -0.00033 0.00035 -0.00003 0.00005 -0.00001 0.00004 0.00002 -0.00007 0.00007 0.00005 -0.00002 -0.00002 -0.00004 -0.00005 0.00009 -0.00001 0.00005 -0.00001 -0.00011 -0.00002 -0.00013 0.00010 0.00010 -0.00012 -0.00007 0.00013 0.00007 0.00004 -0.00006 0.00009 -0.00007 -0.00009 0.00010 -0.00019 -0.00013 -0.00016 0.00031 0.00006 0.00002 -0.00015 0.00013 -0.00012 -0.00041 0.00053 -0.00003 0.00003 0.00000 0.00000 -0.00007 0.00008 -0.00001 -0.00019 0.00020 -0.00002 0.00007 -0.00005 -0.00001 0.00004 -0.00003 0.00004 -0.00002 -0.00002 -0.00311 0.00322 -0.00039 -0.00016 -0.00014 0.00009 0.00048 0.00047 0.00023 0.00022 0.00232 0.00148 -0.00530 -0.00614 0.00139 0.00146 0.00141 0.00146 0.00152 0.00147 0.00140 0.00146 0.00141 0.00027 0.00023 0.00023 0.00020 0.00016 0.00016 0.00025 0.00021 0.00021 0.00032 0.00049 0.00021 0.00022 0.00039 0.00011 0.00031 0.00048 0.00021 -0.00030 -0.00010 -0.00022 -0.00026 -0.00006 -0.00018 -0.00035 -0.00014 -0.00027 0.00005 -0.00021 -0.00033 0.00001 -0.00025 -0.00037 0.00006 -0.00020 -0.00031 -0.00134 -0.00156 -0.00152 -0.00174 -0.00142 -0.00164 0.00159 0.00250 0.00187 0.00277 0.00172 0.00263 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00001 -0.00003 2.39489 2.42458 2.71993 1.91780 2.63937 2.69507 1.93278 2.59321 1.92325 2.92063 2.91730 2.09777 2.09804 2.91734 2.09783 2.09761 2.92271 2.09481 2.09025 2.92712 2.09049 2.09447 2.90089 2.09457 2.09646 2.87130 2.09420 2.09407 2.68684 2.68525 2.66283 2.07542 2.66816 2.06209 2.67343 2.07041 2.67136 2.07091 2.06946 1.74684 2.25227 2.02050 2.01037 2.05554 1.96144 2.26612 1.96787 1.90475 1.90681 1.91861 1.90657 1.85584 1.96757 1.90717 1.90403 1.90826 1.91717 1.85630 1.96545 1.91578 1.92479 1.91005 1.88492 1.85962 1.96177 1.92459 1.91501 1.88904 1.90949 1.86104 1.95426 1.92666 1.89658 1.94661 1.87207 1.86389 1.95210 1.90151 1.92825 1.87855 1.93278 1.86774 2.15819 2.12756 1.99732 2.05752 2.18301 2.04264 2.04662 2.14768 2.08888 2.10053 2.09242 2.09023 2.08069 2.08183 2.12067 2.09866 2.08620 2.09833 2.11714 2.07449 2.09156 2.08048 2.09998 2.10273 -0.00027 3.12855 -0.02372 3.10184 3.12780 -0.02982 -3.12800 0.01336 0.00371 -3.13811 0.00140 -3.13470 -3.12481 0.02227 3.13673 -1.02083 1.00197 -1.00914 1.11649 3.13929 1.01330 3.13893 -1.12146 3.13681 1.00419 -1.03951 1.00728 -1.12534 3.11415 -1.02282 3.12775 1.08405 -3.13688 1.03681 -1.00804 1.02129 -1.08821 -3.13305 -1.00952 -3.11902 1.11932 2.98404 -1.11920 0.91938 -1.16329 1.01666 3.05523 0.85447 3.03442 -1.21019 -3.01679 -0.94226 1.10481 -0.88699 1.18754 -3.04858 1.13442 -3.07424 -1.02717 -0.74909 2.40822 -2.91796 0.23935 1.33008 -1.79580 0.84996 -2.29755 -1.23811 1.89755 3.00901 -0.13851 3.14076 -0.00008 -0.00061 -3.14145 -3.14043 0.00143 0.00093 -3.14039 -0.00008 -3.14145 3.14077 -0.00061 -0.00058 3.14140 3.14074 -0.00047 0.00043 -3.14140 -3.14138 -0.00003 -0.00010 -3.14145 3.14110 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000026 0.006303 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360640e-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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 16 16 17 17 18 18 19 12 13 5 39 12 14 32 13 33 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 15 16 17 34 18 35 19 36 19 37 38 1.2672 1.2829 1.4394 1.0149 1.3968 1.4262 1.0228 1.3725 1.0178 1.5456 1.5438 1.1101 1.1102 1.5438 1.1101 1.11 1.5466 1.1085 1.1061 1.5489 1.1063 1.1084 1.5352 1.1084 1.1094 1.5195 1.1082 1.1082 1.4218 1.421 1.4091 1.0983 1.412 1.0912 1.4147 1.0956 1.4136 1.0959 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 12 14 3 3 13 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 4 2 2 5 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 14 32 32 13 33 33 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 4 10 10 5 11 11 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 18 38 38 100.0875 129.0426 115.7646 115.1907 117.769 112.401 129.8188 112.752 109.1313 109.2529 109.9261 109.2375 106.3355 112.729 109.2702 109.0944 109.3362 109.8476 106.361 112.6065 109.7671 110.2796 109.4379 108.0043 106.5493 112.4084 110.2651 109.7164 108.2411 109.4096 106.6222 111.9672 110.387 108.6696 111.527 107.2654 106.7983 111.8415 108.9591 110.4878 107.6421 110.7225 107.0104 123.6539 121.9088 114.4305 117.894 125.101 117.004 117.2647 123.0512 119.6841 120.3517 119.891 119.7573 119.2151 119.2908 121.494 120.2454 119.5263 120.2284 121.3037 118.8573 119.839 119.2 120.3213 120.4787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 14 14 32 32 12 12 32 32 3 3 33 33 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 28 28 29 29 9 9 30 30 31 31 4 4 16 16 4 4 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 3 3 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 12 12 12 12 14 14 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 33 1 10 1 10 15 16 15 16 2 11 2 11 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 4 1 4 1 4 2 5 2 5 2 5 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 0.163 179.0686 -1.3371 177.7315 179.2174 -1.7139 -179.2488 0.7387 0.1994 -179.8132 -0.0524 -179.69 -178.7349 1.6275 179.6414 -58.5724 57.3279 -57.9028 63.8834 179.7837 57.978 179.7642 -64.3355 179.7103 57.5225 -59.5726 57.7016 -64.4861 178.4187 -58.6176 179.1947 62.0996 -179.7482 59.3767 -57.7682 58.503 -62.3721 -179.5171 -57.8592 -178.7343 64.1208 170.99 -64.1195 52.6892 -66.6367 58.2538 175.0625 48.9771 173.8676 -69.3237 -172.8522 -53.9754 63.3194 -50.8213 68.0555 -174.6497 64.9938 -176.1294 -58.8345 -42.8427 138.0705 -167.0997 13.8136 76.2893 -102.7975 48.6085 -131.783 -71.0456 108.5629 172.3048 -8.0867 179.9533 -0.0057 -0.0346 -179.9936 -179.9349 0.0817 0.0523 -179.9311 -0.0054 -179.9916 179.9537 -0.0325 -0.031 179.9886 179.952 -0.0284 0.0269 -179.989 -179.987 -0.0029 -0.0086 -179.9926 179.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 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12.0813 -77.9764 175.3395 12.3657 1.1901 0.8775 -24.0964 -22487.7126 -571.5614 -307.0655 -464.6751 1068.0977 -72.6220 -9.6419 75.2880 -6.9677 -2651.5619 -3347.2106 -153.6000 -27.4591 29.7467 -16.4626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.759111 0.000000 11.452639 2.646955 0.000000 2.349193 10.289346 12.346244 0.000000 10.131841 2.275265 1.439377 11.132167 0.000000 4.392193 5.449869 7.377135 4.972996 6.186739 0.000000 5.350512 4.474810 6.232681 6.237479 4.942807 1.545562 0.000000 2.949611 6.867021 8.750946 3.692223 7.484101 1.543843 2.572515 0.000000 6.768246 3.033401 4.826471 7.524783 3.646639 2.572149 1.543815 3.951172 0.000000 2.453452 7.963283 9.937623 2.466086 8.744653 2.571220 3.953008 1.546618 5.143366 0.000000 7.855277 2.489266 3.791176 8.797564 2.467084 3.952960 2.570130 5.142616 1.548904 6.486914 0.000000 1.267246 9.353710 11.256515 1.396768 10.000331 3.928653 5.122387 2.554465 6.461620 1.535210 7.690541 0.000000 9.232523 1.282852 2.407554 10.041360 1.372478 5.110788 3.914841 6.450123 2.541517 7.681102 1.519521 8.984780 0.000000 2.997963 11.671717 13.708160 1.426179 12.466171 6.346514 7.543846 4.985939 8.885171 3.854872 10.107516 2.548433 11.393251 0.000000 4.395767 12.507961 14.674306 2.431738 13.482552 7.330961 8.584263 6.075574 9.856639 4.856184 11.122145 3.776490 12.344831 1.421805 0.000000 2.920819 12.354838 14.231346 2.502715 12.927172 6.973826 8.033269 5.508077 9.456859 4.592725 10.577525 3.082835 11.943294 1.420951 2.457971 0.000000 5.395453 13.879031 16.026913 3.733276 14.812254 8.677906 9.889856 7.365263 11.202788 6.194067 12.433603 4.992641 13.689070 2.456011 1.409140 2.837593 0.000000 4.284025 13.742370 15.625861 3.772819 14.312646 8.379185 9.418197 6.905801 10.854843 5.988119 11.952364 4.489803 13.330894 2.443621 2.814221 1.411963 2.439505 0.000000 5.359162 14.461648 16.480931 4.264907 15.206899 9.150571 10.272555 7.732680 11.665494 6.681760 12.823167 5.289811 14.154308 2.840193 2.448555 2.462963 1.414722 1.413646 0.000000 4.987752 5.272905 7.472033 5.065271 6.404810 1.110101 2.178461 2.187223 2.796399 2.805194 4.240005 4.271594 5.198230 6.474332 7.280317 7.294412 8.666426 8.676810 9.297928 0.000000 4.573649 5.624792 7.343064 5.262271 6.208946 1.110240 2.180143 2.178435 2.798961 2.801693 4.239884 4.170867 5.258453 6.633484 7.641772 7.226844 8.985894 8.637068 9.436364 1.777147 0.000000 5.534593 4.652955 6.550598 6.290170 5.265878 2.180283 1.110127 2.804342 2.179607 4.242334 2.799933 5.281889 4.167492 7.537572 8.524272 8.036321 9.798220 9.378965 10.191233 2.531707 3.095625 0.000000 5.158006 5.053182 6.408226 6.444961 5.030356 2.177916 1.110013 2.791710 2.186123 4.235853 2.802791 5.195310 4.246887 7.669370 8.830195 7.968924 10.076801 9.336027 10.311961 3.092682 2.533989 1.777283 0.000000 3.256207 6.993508 8.985067 3.777677 7.704406 2.183999 2.802786 1.108523 4.245401 2.182188 5.263866 2.852808 6.611894 4.971355 5.989304 5.502297 7.238991 6.842160 7.617641 2.552669 3.097275 2.577088 3.111076 0.000000 2.579265 7.272126 8.891762 4.023130 7.559217 2.188764 2.825865 1.106109 4.260029 2.161721 5.283934 2.689407 6.674258 5.164428 6.408010 5.406027 7.604344 6.785541 7.775944 3.105816 2.532873 3.158659 2.589723 1.775054 0.000000 7.186275 2.688282 4.954631 7.606310 3.989718 2.823704 2.188671 4.262330 1.106266 5.286056 2.166942 6.695243 2.697218 8.996201 9.838882 9.713406 11.213116 11.103540 11.799594 2.592618 3.148065 2.535954 3.105059 4.460861 4.811525 0.000000 6.890390 3.335741 4.775418 7.719571 3.687043 2.803386 2.183205 4.241803 1.108369 5.263368 2.183715 6.613328 2.828202 9.093128 10.089806 9.646756 11.443073 11.056866 11.891918 3.120709 2.572188 3.097488 2.548141 4.781398 4.450716 1.775897 0.000000 3.347237 7.918284 10.088135 2.546017 8.973633 2.863507 4.288503 2.194295 5.329249 1.108397 6.724977 2.198681 7.810499 3.960175 4.677907 4.970386 6.076252 6.299526 6.780167 2.648003 3.214629 4.456391 4.811646 2.515320 3.087609 5.239553 5.525253 0.000000 2.856933 8.012989 9.854869 3.049696 8.710373 2.747004 4.203084 2.172858 5.204223 1.109406 6.619490 2.144446 7.722557 4.366445 5.351058 5.046034 6.664304 6.420923 7.131524 3.049323 2.516444 4.742119 4.415303 3.089087 2.542516 5.393603 5.087603 1.780470 0.000000 7.927529 2.867179 4.339191 8.797240 3.094538 4.212658 2.759219 5.219878 2.177746 6.632259 1.108203 7.753756 2.134892 10.061420 11.041061 10.529600 12.323193 11.870311 12.712805 4.421457 4.748887 2.528552 3.066793 5.104488 5.414170 2.542717 3.092507 6.809607 6.941359 0.000000 7.792777 3.369078 3.982834 9.010520 2.546609 4.284938 2.856773 5.318968 2.197421 6.717297 1.108162 7.803051 2.174540 10.270627 11.381089 10.601545 12.653937 11.962754 12.929203 4.812750 4.456094 3.202665 2.638584 5.510878 5.227195 3.092839 2.522046 7.122036 6.796501 1.781760 0.000000 3.220909 10.037403 12.219053 1.022782 11.072213 4.913999 6.258872 3.844196 7.427813 2.521978 8.764734 2.058880 9.915949 2.078891 2.535518 3.380933 3.941762 4.522502 4.759653 4.782782 5.225553 6.295020 6.633656 3.905733 4.417989 7.363013 7.637043 2.154539 3.094206 8.761509 9.096537 0.000000 10.114958 3.249026 2.055286 11.312814 1.017765 6.440378 5.135368 7.632180 4.023644 8.943464 2.773960 10.110180 2.169916 12.607087 13.696590 12.960893 14.995236 14.331714 15.299043 6.817389 6.420373 5.496323 4.999289 7.879917 7.559184 4.588005 3.996167 9.288617 8.889936 3.404277 2.419353 11.342630 0.000000 4.901180 12.172441 14.438228 2.641381 13.309714 7.187120 8.495698 6.085937 9.666312 4.807940 10.981182 4.034736 12.119432 2.187258 1.098268 3.453309 2.174422 3.912486 3.441690 6.974450 7.510847 8.428342 8.873238 5.994349 6.591858 9.529867 9.908419 4.388346 5.295654 10.901828 11.339877 2.294742 13.602393 0.000000 2.202027 11.884272 13.623074 2.743485 12.287941 6.518097 7.472132 5.029407 8.922729 4.314254 9.975037 2.789061 11.376867 2.174175 3.442739 1.091209 3.928732 2.189561 3.457149 6.991016 6.735443 7.523057 7.279620 5.091015 4.732628 9.290538 9.085325 4.914325 4.725683 9.957719 9.904495 3.747247 12.252466 4.349296 0.000000 6.429063 14.566687 16.791334 4.600666 15.611739 9.476666 10.716969 8.228381 11.983345 7.019304 13.238191 5.928067 14.450164 3.445187 2.169745 3.933193 1.095625 3.436484 2.182320 9.367649 9.795848 10.598854 10.974385 8.073225 8.550404 11.916802 12.236837 6.772121 7.480699 13.109340 13.517623 4.623321 15.841720 2.494188 5.024299 0.000000 4.713086 14.339559 16.109561 4.661699 14.763839 8.990339 9.936659 7.490179 11.404114 6.698329 12.429005 5.166850 13.846336 3.432223 3.910091 2.165222 3.434287 1.095882 2.177382 9.389970 9.225374 9.905336 9.742904 7.436121 7.224615 11.738037 11.592660 7.130998 7.096400 12.347782 12.351166 5.492977 14.712583 5.008359 2.511098 4.345639 0.000000 6.373725 15.542116 17.555348 5.359920 16.272203 10.236760 11.338807 8.807134 12.744199 7.774129 13.883045 6.369502 15.226291 3.935309 3.441710 3.453715 2.182896 2.183607 1.095119 10.389096 10.522050 11.238370 11.355571 8.670434 8.819842 12.884727 12.975439 7.871626 8.211115 13.754777 13.972604 5.834320 16.349629 4.346475 4.362675 2.519181 2.514392 0.000000 11.391718 1.993566 1.014944 12.098029 1.900966 7.162873 6.114566 8.589066 4.641281 9.709644 3.780992 11.086001 2.266832 13.481292 14.372390 14.096661 15.742916 15.493924 16.276773 7.109433 7.173873 6.386485 6.463526 8.791951 8.854951 4.543307 4.657814 9.751484 9.651649 4.265811 4.240663 11.891046 2.790025 14.066609 13.555903 16.459297 16.038542 17.358252 0.000000 2.0401998 0.0657493 0.0644512 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= 208 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 8688 LenP2D= 27502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.001447020985 -878.791437432508 0.210009588477 -879.336413051308 -0.544975618800 -879.435077971690 -0.098664920382 -879.482721284584 -0.047643312894 -879.490068983066 -0.007347698482 -879.491225882089 -0.001156899023 -879.491296400591 -0.000070518501 -879.491306880574 -0.000010479984 -879.491171702771 0.000135177803 -879.491171143765 0.000000559006 -879.491171960410 -0.000000816645 -879.491171978033 -0.000000017623 -879.491172003090 -0.000000025057 -879.491172005429 -0.000000002339 -879.491172005460 -0.000000000031 -879.491172005466 -0.000000000006 -879.491172005 17 8.763778003836e+02 -4.575383737089e+03 1.558097021503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21719804e+00 -1.65892654e+00 1.09740246e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010470352 0.049890392 0.010663617 0.025568529 -0.013426318 -0.037749862 0.020049167 0.000672672 0.015280441 -0.010307914 -0.000274694 -0.000160469 -0.006356938 0.004917223 -0.003325099 -0.004545702 0.007540152 0.000832352 0.003211454 -0.008357532 -0.001753307 -0.002398009 -0.002184405 0.000253905 -0.000949092 0.000732300 -0.000780614 0.004263925 0.001702226 -0.000650359 0.001148857 0.006365442 0.005732726 0.016314128 -0.047003089 -0.009232678 -0.031204856 0.023953539 0.016546979 0.018963740 0.006007708 0.000339772 -0.001828668 -0.013873588 -0.002655867 -0.008583536 0.024366472 0.005102430 -0.004365253 -0.007237029 -0.001165065 -0.004082531 0.000889514 0.000420097 -0.016862526 0.003463025 0.001739803 0.001284383 -0.004358263 -0.006897742 0.001130927 -0.006532521 0.005123590 -0.000490631 0.005851204 -0.004665976 -0.001035423 0.004366149 0.006691682 -0.000876976 0.004856735 -0.003243737 -0.001149112 0.003576524 0.004694245 0.000630224 -0.002466029 -0.006202062 -0.000885143 -0.005789232 0.005438757 0.001279186 -0.005663238 -0.006509358 0.002098527 -0.007476701 0.003799677 0.000963171 0.002377774 -0.004241497 -0.003956553 0.004262248 0.007545247 0.004176736 -0.002596422 -0.001028904 -0.001862870 0.004672554 0.006153061 0.003561510 -0.006501454 -0.001529983 0.011755703 -0.001266110 -0.000763590 -0.003617956 -0.005129594 -0.000837755 -0.000910604 0.005900790 0.001218322 -0.006714434 0.000666798 0.000529720 0.007054912 -0.026895220 -0.004712498 0.049890392 0.010951968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.520103253763 -879.520194351128 -0.000091097365 -879.520105554704 0.000088796424 -879.520096798374 0.000008756330 -879.520106452930 -0.000009654557 -879.520106784068 -0.000000331137 -879.520106823287 -0.000000039219 -879.520106828637 -0.000000005350 -879.520106829382 -0.000000000745 -879.520106829433 -0.000000000050 -879.520106829464 -0.000000000031 -879.520106829 11 8.751880542193e+02 -4.539574324137e+03 1.540878537620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206523. IVT= 180548 IEndB= 180548 NGot= 2818572288 MDV= 2465528846 LenX= 2465528846 LenY= 2465475505 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.811293 -18.746851 -18.740669 -14.084296 -14.048388 -10.012735 -10.009893 -9.958184 -9.922838 -9.915558 -9.913942 -9.912017 -9.907584 -9.905443 -9.903073 -9.901030 -9.899254 -9.898696 -9.898231 -1.016102 -0.954189 -0.935583 -0.867260 -0.798795 -0.773707 -0.742426 -0.720184 -0.688625 -0.679331 -0.665222 -0.618116 -0.588571 -0.573280 -0.560088 -0.538034 -0.525264 -0.515960 -0.488966 -0.488721 -0.455549 -0.444823 -0.442826 -0.433190 -0.419806 -0.405092 -0.396884 -0.391361 -0.388132 -0.377614 -0.370137 -0.368536 -0.363994 -0.354521 -0.347980 -0.342781 -0.332432 -0.321822 -0.321024 -0.312914 -0.306221 -0.299022 -0.294705 -0.292940 -0.285027 -0.282751 -0.269924 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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 -18.81129 -18.74685 -18.74067 -14.08430 -14.04839 -10.01274 -10.00989 -9.95818 -9.92284 -9.91556 -9.91394 -9.91202 -9.90758 -9.90544 -9.90307 -9.90103 -9.89925 -9.89870 -9.89823 -1.01610 -0.95419 -0.93558 -0.86726 -0.79880 -0.77371 -0.74243 -0.72018 -0.68862 -0.67933 -0.66522 -0.61812 -0.58857 -0.57328 -0.56009 -0.53803 -0.52526 -0.51596 -0.48897 -0.48872 -0.45555 -0.44482 -0.44283 -0.43319 -0.41981 -0.40509 -0.39688 -0.39136 -0.38813 -0.37761 -0.37014 -0.36854 -0.36399 -0.35452 -0.34798 -0.34278 -0.33243 -0.32182 -0.32102 -0.31291 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|39 H 1S|2S 1.13251 0.85919 0.97268 0.86010 1.31049 1.03158 1.03857 0.44748 0.26660 0.33494 1.13253 0.85921 0.97005 0.87073 1.25964 1.03766 1.07634 0.47161 0.28878 0.36087 1.13255 0.85919 0.96811 0.92797 0.96664 1.13232 1.26929 0.33165 0.34321 0.44848 1.15916 0.83108 0.82555 0.74953 0.97716 1.04203 1.09577 0.14173 0.27608 0.36191 1.15928 0.83105 0.84326 0.70370 0.87527 1.04599 1.12153 0.11909 0.28816 0.34027 1.17430 0.81423 0.72332 0.62192 0.85809 0.88002 0.91569 0.04646 0.14092 0.19366 1.17430 0.81422 0.72340 0.62200 0.85703 0.88072 0.91639 0.04529 0.14085 0.19503 1.17429 0.81425 0.72389 0.61999 0.84357 0.88285 0.93162 0.03678 0.12266 0.21909 1.17429 0.81425 0.72439 0.62207 0.84298 0.88212 0.93138 0.03754 0.12180 0.21961 1.17426 0.81414 0.72329 0.67127 0.86505 0.88864 0.92308 0.10065 0.16571 0.23756 1.17426 0.81419 0.72520 0.65363 0.85661 0.89209 0.93156 0.08147 0.14972 0.22612 1.17457 0.81403 0.78839 0.27164 0.88282 0.82104 0.76417 0.08914 0.06813 0.12135 1.17452 0.81406 0.78904 0.23545 0.88062 0.82284 0.78108 0.03538 0.08094 0.09764 1.17441 0.81412 0.76693 0.30304 0.80884 0.89911 0.85914 -0.10332 -0.06755 0.06139 1.17434 0.81412 0.74721 0.54785 0.91506 0.87712 0.83445 0.11873 0.20047 0.21920 1.17436 0.81409 0.75254 0.55072 0.93290 0.86389 0.82683 0.06418 0.15577 0.21173 1.17442 0.81416 0.75695 0.51300 0.91265 0.87096 0.81930 0.03592 0.10627 0.19390 1.17442 0.81412 0.75622 0.53282 0.91099 0.87723 0.81262 -0.01313 0.16669 0.18288 1.17440 0.81419 0.75398 0.52790 0.93147 0.86068 0.81531 0.15001 0.07328 0.15330 0.51380 0.29124 0.51317 0.29432 0.51315 0.29279 0.51362 0.29032 0.51331 0.28311 0.50994 0.24800 0.51046 0.25023 0.51329 0.28197 0.51439 0.27361 0.50718 0.25501 0.50697 0.25696 0.51174 0.28249 0.49757 0.20026 0.48825 0.18010 0.51575 0.26622 0.50548 0.18613 0.51600 0.25773 0.51566 0.25743 0.51564 0.25530 0.45888 0.16265 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.254139 -0.327421 -0.379414 -0.459998 -0.327609 -0.368607 -0.369243 -0.368997 -0.370442 -0.563655 -0.504845 0.204706 0.288413 0.483901 -0.448550 -0.347029 -0.197541 -0.214871 -0.254527 0.194959 0.192504 0.194054 0.196063 0.203578 0.242058 0.239305 0.204743 0.211997 0.237810 0.236076 0.205778 0.302165 0.331652 0.218026 0.308386 0.226271 0.226917 0.229060 0.378468 0.00000 -6.48617765e-01 -1.29865797e-01 -1.49368872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6486 -0.3301 -0.3797 1.7237 -131.8069 -110.2297 -116.6870 22.6867 17.3559 2.5686 -12.2324 9.3448 2.8876 22.6867 17.3559 2.5686 -395.2702 10.3875 -7.7333 -8.2943 105.1745 27.8927 0.9574 2.9542 -1.9688 -18.6867 -20994.8190 -513.0619 -399.7146 569.2925 374.2313 121.2496 -71.0530 -43.8073 -93.6943 -3104.0326 -3361.6647 -138.7340 198.6171 22.1782 103.7158 0 -879.5201068 4.891E-9 5.571E-5 -9.094491,6.9476517,2.1468393,16.8670363,12.9036753,1.9096893 C01 [X(C14H20N2O3)] -0.6486178 -0.1298658 -0.1493689 @ 0.000014536 0.000085032 0.000050674 -0.000015047 -0.000120387 -0.000113155 -0.000076471 -0.000077484 -0.000124057 0.000075166 0.000048943 0.000025159 -0.000134920 -0.000128495 -0.000041636 -0.000029998 0.000023911 -0.000013608 0.000010897 -0.000004602 -0.000000717 0.000057754 -0.000040583 0.000007991 -0.000058037 -0.000033437 0.000004764 -0.000056352 0.000094075 -0.000012866 0.000041988 -0.000042279 -0.000002182 -0.000024234 -0.000188727 -0.000071749 0.000146228 0.000287494 0.000204713 -0.000011211 -0.000028156 -0.000004442 -0.000014835 0.000006500 0.000002711 -0.000037306 0.000021644 -0.000002604 0.000012534 -0.000012431 -0.000005919 0.000012262 -0.000006735 0.000004096 0.000017795 -0.000003428 -0.000001331 0.000003980 -0.000000807 0.000013829 0.000001109 0.000004893 -0.000004763 -0.000000740 0.000004984 0.000010986 0.000001479 -0.000009569 -0.000000616 0.000000866 0.000002364 0.000001314 -0.000014540 -0.000004716 -0.000003154 0.000012616 0.000021281 0.000008748 0.000005813 0.000014367 -0.000009571 0.000005614 -0.000007708 0.000006634 -0.000001725 -0.000007778 0.000001284 -0.000003275 -0.000007164 -0.000000719 -0.000020686 -0.000002598 -0.000011308 -0.000008753 0.000008020 -0.000014620 0.000029604 0.000006232 -0.000023474 0.000004768 0.000004791 0.000003980 0.000002730 -0.000012255 -0.000006022 -0.000001267 0.000011299 0.000003443 -0.000005392 -0.000009633 -0.000006383 0.000004297 -0.000003241 -0.000000754 0.000052753 0.000106385 0.000125325 244.1613999999999 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005311 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23066.inp" -scrdir="/scratch/" chk=000005311-Freq.chk nprocshared=12 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 000005311 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000065 0.097217 0.027629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.632632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.9876100074 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 244.1613999999999 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.759111 0.000000 11.452639 2.646955 0.000000 2.349193 10.289346 12.346244 0.000000 10.131841 2.275265 1.439377 11.132167 0.000000 4.392193 5.449869 7.377135 4.972996 6.186739 0.000000 5.350512 4.474810 6.232682 6.237479 4.942808 1.545561 0.000000 2.949611 6.867021 8.750946 3.692224 7.484100 1.543843 2.572515 0.000000 6.768246 3.033401 4.826471 7.524784 3.646639 2.572149 1.543815 3.951172 0.000000 2.453452 7.963283 9.937623 2.466086 8.744653 2.571220 3.953008 1.546618 5.143366 0.000000 7.855277 2.489267 3.791176 8.797564 2.467084 3.952960 2.570130 5.142615 1.548904 6.486914 0.000000 1.267246 9.353710 11.256515 1.396768 10.000331 3.928653 5.122386 2.554466 6.461620 1.535210 7.690540 0.000000 9.232524 1.282852 2.407554 10.041361 1.372478 5.110789 3.914841 6.450123 2.541518 7.681102 1.519522 8.984780 0.000000 2.997963 11.671716 13.708160 1.426179 12.466171 6.346514 7.543845 4.985939 8.885171 3.854872 10.107515 2.548433 11.393252 0.000000 4.395767 12.507961 14.674306 2.431738 13.482553 7.330962 8.584263 6.075575 9.856640 4.856184 11.122145 3.776491 12.344832 1.421806 0.000000 2.920819 12.354838 14.231346 2.502715 12.927172 6.973826 8.033269 5.508078 9.456859 4.592725 10.577525 3.082835 11.943294 1.420952 2.457972 0.000000 5.395452 13.879030 16.026913 3.733275 14.812254 8.677906 9.889856 7.365262 11.202788 6.194067 12.433602 4.992641 13.689070 2.456011 1.409139 2.837593 0.000000 4.284025 13.742369 15.625861 3.772819 14.312646 8.379185 9.418197 6.905801 10.854843 5.988119 11.952363 4.489802 13.330894 2.443621 2.814221 1.411963 2.439506 0.000000 5.359162 14.461648 16.480931 4.264907 15.206899 9.150571 10.272554 7.732681 11.665494 6.681760 12.823166 5.289811 14.154308 2.840194 2.448555 2.462963 1.414722 1.413646 0.000000 4.987752 5.272904 7.472032 5.065272 6.404810 1.110100 2.178460 2.187223 2.796399 2.805194 4.240004 4.271594 5.198230 6.474332 7.280318 7.294412 8.666426 8.676810 9.297929 0.000000 4.573648 5.624792 7.343064 5.262271 6.208946 1.110240 2.180142 2.178435 2.798961 2.801692 4.239884 4.170866 5.258454 6.633483 7.641771 7.226843 8.985893 8.637067 9.436363 1.777147 0.000000 5.534593 4.652956 6.550599 6.290170 5.265879 2.180283 1.110127 2.804342 2.179607 4.242333 2.799933 5.281889 4.167493 7.537571 8.524272 8.036320 9.798219 9.378964 10.191233 2.531706 3.095624 0.000000 5.158006 5.053182 6.408226 6.444962 5.030356 2.177916 1.110013 2.791710 2.186123 4.235853 2.802790 5.195310 4.246887 7.669370 8.830195 7.968924 10.076800 9.336027 10.311961 3.092682 2.533990 1.777283 0.000000 3.256207 6.993508 8.985067 3.777678 7.704406 2.183999 2.802785 1.108523 4.245401 2.182188 5.263865 2.852809 6.611894 4.971355 5.989305 5.502297 7.238991 6.842160 7.617642 2.552669 3.097275 2.577088 3.111076 0.000000 2.579265 7.272125 8.891762 4.023131 7.559216 2.188763 2.825865 1.106109 4.260029 2.161721 5.283933 2.689407 6.674258 5.164428 6.408011 5.406027 7.604343 6.785541 7.775945 3.105816 2.532872 3.158658 2.589723 1.775054 0.000000 7.186275 2.688282 4.954631 7.606310 3.989718 2.823704 2.188671 4.262330 1.106266 5.286056 2.166941 6.695243 2.697218 8.996200 9.838883 9.713406 11.213115 11.103540 11.799594 2.592618 3.148065 2.535954 3.105059 4.460861 4.811524 0.000000 6.890390 3.335741 4.775418 7.719572 3.687042 2.803386 2.183206 4.241803 1.108369 5.263368 2.183715 6.613329 2.828202 9.093128 10.089807 9.646757 11.443073 11.056866 11.891918 3.120709 2.572189 3.097489 2.548141 4.781398 4.450716 1.775896 0.000000 3.347237 7.918283 10.088135 2.546018 8.973633 2.863506 4.288503 2.194295 5.329249 1.108397 6.724976 2.198681 7.810499 3.960175 4.677907 4.970386 6.076251 6.299526 6.780168 2.648003 3.214628 4.456391 4.811646 2.515320 3.087609 5.239552 5.525254 0.000000 2.856933 8.012988 9.854869 3.049696 8.710373 2.747004 4.203083 2.172858 5.204222 1.109406 6.619490 2.144446 7.722557 4.366445 5.351059 5.046034 6.664304 6.420923 7.131524 3.049323 2.516443 4.742118 4.415303 3.089087 2.542516 5.393602 5.087603 1.780471 0.000000 7.927528 2.867179 4.339191 8.797240 3.094538 4.212658 2.759219 5.219877 2.177746 6.632259 1.108202 7.753756 2.134893 10.061419 11.041061 10.529599 12.323192 11.870310 12.712805 4.421456 4.748887 2.528552 3.066793 5.104487 5.414169 2.542717 3.092507 6.809606 6.941358 0.000000 7.792777 3.369078 3.982834 9.010521 2.546610 4.284938 2.856773 5.318968 2.197421 6.717297 1.108162 7.803051 2.174540 10.270627 11.381089 10.601545 12.653936 11.962754 12.929203 4.812749 4.456094 3.202665 2.638584 5.510877 5.227194 3.092838 2.522046 7.122036 6.796501 1.781759 0.000000 3.220909 10.037402 12.219053 1.022782 11.072213 4.913998 6.258871 3.844196 7.427813 2.521978 8.764733 2.058880 9.915949 2.078891 2.535518 3.380933 3.941762 4.522502 4.759654 4.782782 5.225552 6.295020 6.633656 3.905734 4.417989 7.363013 7.637044 2.154539 3.094206 8.761509 9.096537 0.000000 10.114959 3.249026 2.055285 11.312815 1.017765 6.440379 5.135369 7.632180 4.023644 8.943464 2.773960 10.110181 2.169915 12.607087 13.696591 12.960893 14.995236 14.331714 15.299043 6.817389 6.420374 5.496323 4.999289 7.879917 7.559184 4.588005 3.996167 9.288617 8.889936 3.404277 2.419353 11.342630 0.000000 4.901179 12.172440 14.438228 2.641380 13.309714 7.187120 8.495697 6.085937 9.666312 4.807939 10.981181 4.034735 12.119432 2.187257 1.098268 3.453308 2.174422 3.912486 3.441691 6.974450 7.510846 8.428341 8.873238 5.994349 6.591858 9.529866 9.908419 4.388346 5.295653 10.901827 11.339877 2.294742 13.602392 0.000000 2.202027 11.884272 13.623074 2.743486 12.287941 6.518097 7.472132 5.029407 8.922729 4.314254 9.975036 2.789061 11.376867 2.174175 3.442740 1.091209 3.928732 2.189561 3.457149 6.991017 6.735442 7.523057 7.279620 5.091015 4.732628 9.290537 9.085326 4.914325 4.725684 9.957718 9.904495 3.747247 12.252466 4.349295 0.000000 6.429063 14.566687 16.791335 4.600666 15.611739 9.476666 10.716970 8.228382 11.983345 7.019304 13.238191 5.928067 14.450165 3.445188 2.169745 3.933194 1.095625 3.436485 2.182321 9.367649 9.795847 10.598855 10.974386 8.073226 8.550405 11.916802 12.236838 6.772122 7.480699 13.109341 13.517624 4.623322 15.841721 2.494189 5.024299 0.000000 4.713086 14.339559 16.109561 4.661699 14.763839 8.990338 9.936658 7.490179 11.404114 6.698328 12.429005 5.166850 13.846336 3.432223 3.910091 2.165221 3.434287 1.095881 2.177382 9.389969 9.225373 9.905335 9.742904 7.436121 7.224615 11.738037 11.592660 7.130998 7.096400 12.347782 12.351166 5.492977 14.712583 5.008359 2.511098 4.345639 0.000000 6.373725 15.542116 17.555348 5.359920 16.272203 10.236760 11.338807 8.807134 12.744200 7.774129 13.883044 6.369502 15.226291 3.935309 3.441710 3.453715 2.182896 2.183608 1.095119 10.389096 10.522050 11.238370 11.355571 8.670434 8.819842 12.884727 12.975440 7.871627 8.211116 13.754777 13.972604 5.834321 16.349629 4.346475 4.362675 2.519181 2.514392 0.000000 11.391718 1.993566 1.014944 12.098029 1.900966 7.162874 6.114567 8.589066 4.641281 9.709644 3.780993 11.086001 2.266832 13.481292 14.372390 14.096662 15.742916 15.493924 16.276773 7.109433 7.173874 6.386486 6.463527 8.791951 8.854951 4.543307 4.657814 9.751484 9.651649 4.265811 4.240664 11.891046 2.790025 14.066609 13.555903 16.459298 16.038542 17.358253 0.000000 C14H20N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:6,7,19,17,18,8,9,15,16,10,11,14,12,13,4,5,1,2,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:39O1O1ONNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s2s5s11;s4;s14;s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s15;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0401996 0.0657493 0.0644512 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= 11935 NPrTT= 60490 LenC2= 8688 LenP2D= 27502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.060218776786 -878.799428130515 0.260790646271 -879.363528634344 -0.564100503829 -879.475060865579 -0.111532231235 -879.502700306536 -0.027639440957 -879.518178826693 -0.015478520157 -879.519934661296 -0.001755834603 -879.520125341559 -0.000190680264 -879.520149971430 -0.000024629870 -879.520120648391 0.000029323039 -879.520120141907 0.000000506484 -879.520120859464 -0.000000717557 -879.520120883558 -0.000000024094 -879.520120910449 -0.000000026891 -879.520120913284 -0.000000002835 -879.520120913401 -0.000000000116 -879.520120913400 0.000000000001 -879.520120913423 -0.000000000023 -879.520120913 18 8.751880488451e+02 -4.539574366070e+03 1.540878586304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207827. IVT= 181852 IEndB= 181852 NGot= 2818572288 MDV= 2465527542 LenX= 2465527542 LenY= 2465474201 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037555. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.00D+02 1.10D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.13D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.87D-01 7.17D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.65D-04 1.21D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.34D-08 2.34D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.82D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 6.53D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.802 5.769 167.383 -19.795 0.411 102.267 398.189 24.583 367.034 -44.435 -6.953 167.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1902.900S 2017-04-14T05:28:39.000+02:00 -18.81129 -18.74684 -18.74067 -14.08429 -14.04839 -10.01273 -10.00989 -9.95819 -9.92284 -9.91556 -9.91394 -9.91202 -9.90758 -9.90544 -9.90308 -9.90103 -9.89926 -9.89870 -9.89823 -1.01610 -0.95419 -0.93558 -0.86726 -0.79879 -0.77371 -0.74243 -0.72019 -0.68862 -0.67933 -0.66522 -0.61812 -0.58857 -0.57328 -0.56009 -0.53803 -0.52527 -0.51596 -0.48897 -0.48872 -0.45555 -0.44482 -0.44283 -0.43319 -0.41981 -0.40509 -0.39688 -0.39136 -0.38813 -0.37761 -0.37014 -0.36854 -0.36399 -0.35452 -0.34798 -0.34278 -0.33243 -0.32182 -0.32102 -0.31291 -0.30622 -0.29902 -0.29471 -0.29294 -0.28503 -0.28275 -0.26992 -0.22909 -0.22555 -0.20716 -0.19979 -0.19972 -0.05426 -0.04042 -0.03111 -0.00436 0.00295 0.04045 0.05064 0.07634 0.08030 0.09005 0.09706 0.10228 0.10364 0.10997 0.12244 0.12941 0.13117 0.13619 0.13765 0.14079 0.14657 0.14839 0.16098 0.16315 0.17381 0.17754 0.17843 0.18427 0.18952 0.19806 0.20429 0.21559 0.21949 0.22193 0.22577 0.23929 0.24169 0.24745 0.26008 0.26513 0.27542 0.27728 0.28615 0.28926 0.29625 0.30270 0.30631 0.31208 0.32777 0.33290 0.33392 0.33544 0.34643 0.35383 0.35985 0.36634 0.37282 0.37423 0.38012 0.38637 0.39515 0.39745 0.40299 0.40466 0.42294 0.42690 0.43109 0.43709 0.44179 0.45189 0.46229 0.46838 0.47931 0.48300 0.49238 0.49962 0.50648 0.51424 0.52374 0.52656 0.54202 0.58157 0.58595 0.60620 0.60808 0.61998 0.62103 0.63071 0.65371 0.65797 0.67468 0.70523 0.71384 0.75453 0.76699 0.76850 0.79664 0.80542 0.82085 0.83157 0.83738 0.87299 0.88641 0.90603 0.90991 0.91526 0.93115 0.93882 0.95344 0.96103 0.96836 0.97885 0.98748 0.99558 1.00598 1.01233 1.02017 1.03466 1.07596 1.07898 1.10306 1.12763 1.14062 1.15490 1.17087 1.17951 1.19356 1.19872 1.24928 1.25370 1.28438 1.31043 1.34731 1.39556 1.41210 1.48181 1.50403 1.60616 1.66937 1.72041 22.29210 22.40587 22.45923 22.53190 22.54295 22.55561 22.57859 22.61817 22.62995 22.65041 22.66875 22.67251 22.67796 22.76763 31.40519 31.49425 41.44366 41.54298 41.56089 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.254130 -0.327441 -0.379419 -0.459962 -0.327601 -0.368619 -0.369251 -0.369132 -0.370566 -0.563567 -0.504690 0.204740 0.288415 0.483802 -0.448509 -0.347108 -0.197587 -0.214807 -0.254515 0.194973 0.192520 0.194069 0.196077 0.203608 0.242083 0.239327 0.204770 0.211985 0.237775 0.236029 0.205756 0.302169 0.331643 0.217989 0.308482 0.226283 0.226893 0.229053 0.378462 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 O O N N C C C C C C C C C C C C C C -0.254130 -0.327441 -0.000957 -0.157793 0.004042 0.018874 0.020895 0.076559 0.073531 -0.113807 -0.062905 0.204740 0.288415 0.483802 -0.230520 -0.038626 0.028696 0.012087 -0.025462 0.00000 6.48131139e-01 1.95779555e-01 -3.77293873e-02 2.78802201e+02 5.76936064e+00 1.67382942e+02 -1.97953272e+01 4.10792228e-01 1.02266539e+02 -3.8944 -0.0007 0.0007 0.0012 1.8554 8.7340 10.5259 18.0868 28.8387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3740 17.0168 28.7480 30.4902 59.5974 68.1771 70.2699 86.8776 109.6299 130.2444 136.7461 152.5673 159.9975 195.1594 233.4716 259.0126 275.8004 309.4768 336.9649 361.4566 376.2965 407.3914 429.4002 450.5103 507.9434 509.2820 543.4662 613.6364 621.5412 622.7596 647.4506 697.3580 720.1721 725.3407 730.5069 745.6719 769.7279 786.4329 825.4483 843.5654 867.8160 918.7719 927.7394 932.7770 961.9407 972.9705 984.6532 985.8660 1001.6639 1009.2993 1025.9052 1031.5302 1071.0334 1074.7434 1080.4045 1086.4596 1089.0746 1105.9487 1172.2057 1178.6845 1187.3313 1199.4669 1223.4969 1228.3575 1255.6585 1265.7909 1270.2330 1287.3581 1294.6497 1296.7356 1308.3448 1322.0886 1340.6273 1356.2514 1359.1319 1367.8723 1384.7127 1425.8757 1443.7670 1445.3535 1464.6823 1466.8680 1479.2341 1484.3365 1487.7380 1490.5860 1507.8371 1573.6413 1598.8490 1614.3214 1623.7106 2952.4901 2958.9454 2966.7668 2976.1386 2983.1096 2986.1011 2993.1840 3016.1849 3021.0560 3029.9174 3058.0512 3063.3824 3107.5910 3131.9589 3143.9955 3165.1117 3195.0097 3219.6459 3527.7718 3620.3542 5.7732 5.1692 4.8419 5.5692 5.4490 3.3089 2.8534 2.8619 3.9212 2.4447 2.2208 5.5311 3.3086 5.4275 4.0135 4.2014 4.3490 4.4246 5.8796 2.0824 2.1151 2.9158 3.4562 2.6534 2.8147 1.1820 3.7363 6.2465 2.7657 4.5061 1.1710 1.9725 4.0177 2.1302 1.5163 1.2310 1.7049 1.3870 3.6681 1.2710 1.5106 1.4356 5.8731 4.6819 1.7044 1.3508 6.1425 3.6728 1.3080 5.0315 2.3028 3.1126 2.6374 4.1264 2.2120 1.6173 1.5638 1.2898 1.0575 2.2298 1.1145 1.4445 1.3783 1.3630 1.8759 1.3182 1.2911 1.0643 1.1692 1.1332 1.3685 1.4265 1.4690 1.5508 1.6687 2.1311 6.0611 2.3728 1.1016 1.1184 1.0657 1.0827 1.0944 2.3217 1.1081 1.9592 2.1692 3.5843 6.3938 5.5369 4.8339 1.0588 1.0593 1.0589 1.0594 1.0661 1.0630 1.0937 1.0975 1.1012 1.1010 1.1035 1.1035 1.0887 1.0867 1.0934 1.0998 1.0952 1.0631 1.0762 1.0830 0.0003 0.0009 0.0024 0.0031 0.0114 0.0091 0.0083 0.0127 0.0278 0.0244 0.0245 0.0759 0.0499 0.1218 0.1289 0.1661 0.1949 0.2497 0.3933 0.1603 0.1765 0.2851 0.3755 0.3173 0.4279 0.1806 0.6502 1.3858 0.6295 1.0297 0.2892 0.5652 1.2277 0.6603 0.4768 0.4033 0.5952 0.5054 1.4726 0.5329 0.6703 0.7140 2.9783 2.4001 0.9292 0.7535 3.5089 2.1032 0.7732 3.0199 1.4280 1.9513 1.7825 2.8082 1.5213 1.1248 1.0928 0.9295 0.8561 1.8252 0.9257 1.2244 1.2156 1.2117 1.7426 1.2444 1.2274 1.0392 1.1547 1.1227 1.3802 1.4691 1.5555 1.6807 1.8162 2.3494 6.8473 2.8423 1.3529 1.3765 1.3470 1.3726 1.4109 3.0139 1.4451 2.5648 2.9058 5.2296 9.6299 8.5015 7.5088 5.4382 5.4643 5.4914 5.5289 5.5894 5.5844 5.7730 5.8825 5.9217 5.9552 6.0803 6.1011 6.1943 6.2805 6.3676 6.4915 6.5871 6.4931 7.8909 8.3634 0.5688 4.4655 5.4592 0.0911 5.1907 0.5578 2.4190 0.4242 0.8240 0.3209 0.4381 0.3875 1.6726 10.3683 24.1443 14.4937 32.4189 4.3847 4.1000 35.3594 33.9616 0.0181 0.8283 34.0239 13.3359 176.4261 12.1905 0.7938 6.8285 0.3050 36.9260 53.0468 1.1373 8.0251 7.6522 0.8083 89.7407 8.0334 2.5829 0.1665 0.7759 13.9166 29.2770 7.3829 15.6742 0.1705 1.4741 45.2539 3.2295 17.3521 0.9961 11.9835 9.6286 6.1565 4.8759 25.9114 9.6791 8.6981 0.9165 45.2766 2.9740 7.2926 48.9351 0.7039 37.0676 4.5624 3.3601 5.7712 12.8573 10.3716 29.0449 24.0372 54.2003 5.6929 0.0985 175.0872 75.5529 113.3566 7.7169 18.8348 0.1150 2.2981 0.7392 51.0169 36.1030 71.9498 362.3684 92.2664 58.8125 58.7971 85.4734 0.4084 38.2717 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