Gaussian 09 GINC-KIMIK2023 CBGUSER 000242459 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24623.inp" -scrdir="/scratch/" chk=000242459.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242459 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 31 15 32 14 15 8 10 23 7 8 11 16 9 12 17 13 18 10 19 20 21 22 14 24 25 15 26 27 28 29 30 1.3792 0.9945 1.3793 0.9942 1.2076 1.2078 1.4919 1.4885 1.0253 1.5515 1.5655 1.5407 1.1168 1.5387 1.5444 1.1234 1.5314 1.1236 1.5352 1.1125 1.105 1.1111 1.1134 1.4986 1.1153 1.1139 1.498 1.1114 1.1159 1.1004 1.097 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 8 8 10 7 7 7 8 8 11 6 6 6 9 9 12 5 5 5 6 6 13 7 7 7 10 10 19 5 5 5 9 9 21 6 6 6 14 14 24 7 7 7 15 15 26 8 8 8 28 28 29 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 31 32 10 23 23 8 11 16 11 16 16 9 12 17 12 17 17 6 13 18 13 18 18 10 19 20 19 20 20 9 21 22 21 22 22 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 3 11 11 4 12 12 112.9691 112.9262 111.5541 110.4352 110.0067 110.0085 111.6345 108.6225 110.7917 108.3185 107.3475 110.713 110.6496 108.1357 109.9384 108.8984 108.4392 112.4221 108.5237 106.6139 111.4036 108.6608 109.061 111.0109 109.408 110.7265 109.9856 110.2465 105.3087 112.885 108.3151 108.2833 110.5874 110.3749 106.1333 112.5819 110.1165 109.8438 108.3495 110.1424 105.5589 111.822 110.7507 110.2994 108.7185 109.545 105.4978 110.3468 111.3376 112.8664 106.8751 107.0714 108.0696 119.6045 109.5072 130.8848 119.4596 109.2543 131.2698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 10 10 10 23 23 23 8 8 8 23 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 12 12 12 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 6 6 24 24 25 25 7 7 26 26 27 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 12 12 12 12 12 12 14 14 15 15 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 3 11 4 12 6 13 18 6 13 18 9 21 22 9 21 22 9 12 17 9 12 17 9 12 17 5 13 18 5 13 18 5 13 18 14 24 25 14 24 25 14 24 25 10 19 20 10 19 20 10 19 20 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 5 21 22 5 21 22 5 21 22 1 3 1 3 1 3 2 4 2 4 2 4 0.0283 -179.3642 -1.4766 179.8301 55.4533 179.1366 -63.5153 -67.2123 56.471 173.8191 -55.7208 -178.5249 66.7902 67.1898 -55.6142 -170.2991 53.6685 175.8164 -65.5555 177.0923 -60.7598 57.8682 -64.7347 57.4132 176.0413 -54.7168 -176.7812 63.0464 -178.6317 59.304 -60.8685 63.8734 -58.1909 -178.3634 -68.7857 52.2408 168.0816 54.193 175.2195 -68.9397 172.2806 -66.6929 49.1479 -54.2176 -175.7851 68.5815 -176.7807 61.6518 -53.9816 64.5455 -57.022 -172.6554 167.7766 -70.7986 45.6124 -69.6229 51.802 168.2129 49.333 170.7578 -72.8312 47.2272 165.7334 -72.5214 171.5182 -69.9756 51.7696 -68.5456 49.9606 171.7058 55.3311 176.859 -66.0022 176.5598 -61.9123 55.2265 -67.7448 53.783 170.9218 -124.9019 55.7968 113.0667 -66.2346 -1.9362 178.7625 -136.1787 45.3351 101.23 -77.2562 -13.5833 167.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7230 LenP2D= 24383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.67D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00105 0.00348 0.00426 0.00492 0.00513 0.00632 0.00673 0.01824 0.01971 0.02007 0.02046 0.02768 0.03471 0.03678 0.03944 0.04059 0.04188 0.04382 0.04556 0.04637 0.04723 0.04836 0.04931 0.05153 0.05362 0.05426 0.05439 0.05742 0.05788 0.06126 0.06561 0.07754 0.07983 0.09203 0.09372 0.09527 0.09751 0.11911 0.12950 0.13230 0.13944 0.14670 0.15553 0.15985 0.16035 0.16152 0.16202 0.17041 0.18416 0.19617 0.20580 0.23210 0.24066 0.24252 0.25147 0.25502 0.26626 0.26826 0.28284 0.28738 0.29281 0.29730 0.30737 0.31247 0.31364 0.31706 0.31841 0.31889 0.32178 0.32255 0.32460 0.32525 0.32593 0.32780 0.32897 0.33089 0.33350 0.33758 0.34072 0.34306 0.35473 0.37709 0.43617 0.48519 0.48719 0.49275 0.49855 0.87428 1.00748 RFO step: Lambda=-8.61688060D-08. 1 2 3 0.00135438 0.00000155 0.00000000 0.00000122 0.00000006 0.00000006 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 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 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 2.65509 1.88321 2.65734 1.88246 2.36805 2.36336 2.80953 2.79942 1.94980 2.95534 2.97255 2.96187 2.10561 2.93357 2.92329 2.09749 2.91151 2.09859 2.92463 2.08899 2.09966 2.08900 2.09484 2.85886 2.08523 2.08018 2.86523 2.09088 2.09350 2.08571 2.08307 2.09536 1.90496 1.90064 1.98471 1.93244 1.94891 1.91859 1.98936 1.88286 1.96885 1.86124 1.83449 1.91048 1.95949 1.89372 1.94804 1.87717 1.87197 1.95396 1.89424 1.85974 1.98082 1.87883 1.89140 1.93029 1.91283 1.91097 1.91553 1.91248 1.88106 1.97947 1.89411 1.88191 1.93413 1.90183 1.86849 1.98842 1.90772 1.90356 1.86990 1.90841 1.88297 1.98534 1.95165 1.92274 1.89367 1.83486 1.86853 1.89922 1.95257 1.94265 1.88574 1.88680 1.89492 2.11949 1.95602 2.20765 2.11971 1.93329 2.22972 -0.01127 3.12310 -0.02742 3.08399 0.92693 3.12684 -1.12281 -1.28396 0.91595 2.94948 -0.92097 -3.07840 1.18652 1.28127 -0.87615 -2.89442 0.98617 -3.12349 -1.05764 -3.06695 -0.89342 1.17242 -1.03692 1.13661 -3.08073 -0.96195 -3.11375 1.07632 3.07985 0.92805 -1.16506 1.07473 -1.07707 3.11301 -0.98332 1.10762 -3.12072 1.22068 -2.97157 -0.91673 -3.04133 -0.95039 1.10445 -0.97378 -3.08794 1.13539 3.12922 1.01506 -1.04480 1.08043 -1.03374 -3.09359 3.08158 -1.04892 1.02672 -1.04899 1.10370 -3.10385 1.00293 -3.12756 -1.05192 0.81280 2.89505 -1.26471 2.99699 -1.20394 0.91949 -1.20025 0.88200 3.00544 0.94141 3.07678 -1.15481 3.05397 -1.09384 0.95775 -1.16686 0.96852 3.02011 -1.65048 1.48345 2.52056 -0.62870 0.48426 -2.66500 2.84647 -0.32769 0.66249 -2.51167 -1.33176 1.77727 0.00008 0.00001 0.00010 0.00001 0.00000 -0.00009 -0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 0.00005 0.00006 0.00001 -0.00005 -0.00007 -0.00010 -0.00005 0.00016 -0.00002 0.00011 0.00006 0.00000 0.00002 0.00003 -0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00001 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0.00036 0.00027 0.00030 -0.00040 -0.00052 -0.00068 -0.00039 -0.00051 -0.00067 -0.00036 -0.00049 -0.00065 0.00027 0.00032 0.00028 0.00024 0.00030 0.00025 0.00029 0.00035 0.00031 0.00027 0.00028 0.00031 0.00022 0.00023 0.00026 0.00029 0.00031 0.00033 0.00267 0.00265 0.00253 0.00252 0.00261 0.00260 0.00043 0.00062 0.00058 0.00076 0.00075 0.00093 0.00017 -0.00001 0.00021 -0.00002 -0.00002 -0.00007 -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00013 -0.00010 0.00012 0.00011 0.00012 -0.00004 -0.00014 0.00001 0.00006 0.00009 0.00005 0.00000 -0.00005 -0.00005 0.00010 -0.00006 0.00005 -0.00008 0.00006 0.00008 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00009 0.00000 0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00005 0.00002 -0.00006 0.00000 0.00010 0.00000 0.00018 -0.00017 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0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00008 0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00025 -0.00021 0.00008 0.00024 0.00019 0.00016 -0.00037 0.00001 0.00006 0.00003 0.00014 0.00012 -0.00016 -0.00008 0.00001 -0.00006 0.00016 -0.00002 0.00005 0.00009 -0.00017 0.00013 -0.00006 0.00000 -0.00011 -0.00001 0.00017 -0.00008 0.00003 -0.00006 0.00016 -0.00003 -0.00004 -0.00002 -0.00002 0.00007 0.00012 0.00009 -0.00006 -0.00029 0.00007 0.00018 -0.00011 0.00035 -0.00024 0.00005 -0.00024 0.00012 0.00005 -0.00006 -0.00007 -0.00002 -0.00003 -0.00008 -0.00017 0.00026 -0.00002 -0.00021 0.00024 0.00006 0.00014 0.00011 0.00032 0.00011 -0.00009 -0.00009 -0.00041 -0.00061 -0.00061 -0.00034 -0.00038 -0.00043 0.00021 0.00017 0.00012 -0.00050 -0.00051 -0.00045 -0.00059 -0.00060 -0.00054 -0.00063 -0.00063 -0.00058 0.00036 0.00044 0.00053 0.00069 0.00076 0.00086 0.00047 0.00055 0.00065 0.00083 0.00088 0.00109 0.00078 0.00083 0.00104 0.00092 0.00098 0.00118 0.00034 0.00020 0.00024 0.00045 0.00031 0.00034 0.00028 0.00014 0.00018 -0.00012 -0.00039 -0.00054 -0.00007 -0.00034 -0.00049 -0.00003 -0.00030 -0.00045 0.00033 0.00035 0.00031 0.00022 0.00024 0.00020 0.00023 0.00025 0.00021 0.00007 0.00021 0.00015 0.00004 0.00018 0.00013 0.00013 0.00027 0.00022 0.00318 0.00326 0.00303 0.00311 0.00313 0.00321 0.00029 0.00051 0.00049 0.00071 0.00085 0.00107 2.65529 1.88323 2.65760 1.88249 2.36804 2.36324 2.80936 2.79927 1.94972 2.95548 2.97250 2.96193 2.10565 2.93357 2.92328 2.09750 2.91152 2.09859 2.92462 2.08898 2.09967 2.08901 2.09486 2.85882 2.08516 2.08019 2.86521 2.09091 2.09351 2.08569 2.08304 2.09536 1.90470 1.90043 1.98479 1.93268 1.94910 1.91875 1.98899 1.88287 1.96891 1.86127 1.83462 1.91060 1.95933 1.89364 1.94805 1.87711 1.87214 1.95394 1.89430 1.85983 1.98065 1.87895 1.89134 1.93029 1.91271 1.91096 1.91570 1.91241 1.88110 1.97941 1.89427 1.88188 1.93410 1.90181 1.86847 1.98849 1.90783 1.90365 1.86984 1.90812 1.88304 1.98552 1.95154 1.92309 1.89343 1.83491 1.86828 1.89933 1.95262 1.94259 1.88567 1.88679 1.89490 2.11941 1.95584 2.20791 2.11969 1.93308 2.22996 -0.01121 3.12324 -0.02732 3.08431 0.92704 3.12675 -1.12290 -1.28438 0.91534 2.94887 -0.92131 -3.07877 1.18610 1.28148 -0.87598 -2.89430 0.98567 -3.12399 -1.05809 -3.06754 -0.89402 1.17188 -1.03755 1.13597 -3.08131 -0.96159 -3.11332 1.07686 3.08054 0.92881 -1.16420 1.07521 -1.07652 3.11365 -0.98249 1.10850 -3.11964 1.22145 -2.97074 -0.91569 -3.04040 -0.94941 1.10564 -0.97343 -3.08774 1.13563 3.12967 1.01537 -1.04445 1.08071 -1.03360 -3.09341 3.08146 -1.04931 1.02618 -1.04906 1.10336 -3.10434 1.00290 -3.12786 -1.05238 0.81313 2.89540 -1.26440 2.99721 -1.20370 0.91969 -1.20001 0.88225 3.00565 0.94148 3.07699 -1.15465 3.05401 -1.09366 0.95788 -1.16672 0.96879 3.02033 -1.64730 1.48671 2.52359 -0.62559 0.48739 -2.66179 2.84675 -0.32719 0.66297 -2.51097 -1.33091 1.77834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.006748 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511120e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 31 15 32 14 15 8 10 23 7 8 11 16 9 12 17 13 18 10 19 20 21 22 14 24 25 15 26 27 28 29 30 1.405 0.9966 1.4062 0.9962 1.2531 1.2506 1.4867 1.4814 1.0318 1.5639 1.573 1.5674 1.1142 1.5524 1.5469 1.1099 1.5407 1.1105 1.5476 1.1054 1.1111 1.1055 1.1085 1.5128 1.1035 1.1008 1.5162 1.1064 1.1078 1.1037 1.1023 1.1088 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 8 8 10 7 7 7 8 8 11 6 6 6 9 9 12 5 5 5 6 6 13 7 7 7 10 10 19 5 5 5 9 9 21 6 6 6 14 14 24 7 7 7 15 15 26 8 8 8 28 28 29 1 1 3 2 2 4 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 31 32 10 23 23 8 11 16 11 16 16 9 12 17 12 17 17 6 13 18 13 18 18 10 19 20 19 20 20 9 21 22 21 22 22 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 3 11 11 4 12 12 109.146 108.8989 113.7154 110.7206 111.6641 109.9273 113.9818 107.8801 112.8067 106.6412 105.1083 109.4623 112.2707 108.5024 111.6143 107.5541 107.2561 111.9538 108.5322 106.5551 113.4926 107.6488 108.3694 110.5973 109.5968 109.4907 109.7518 109.5773 107.777 113.4154 108.5246 107.8255 110.8176 108.9667 107.0565 113.9281 109.3041 109.0659 107.1374 109.3439 107.886 113.7515 111.8216 110.1648 108.4993 105.1299 107.0586 108.817 111.8739 111.3055 108.0449 108.1058 108.571 121.438 112.0716 126.489 121.4505 110.7696 127.7536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 32 32 10 10 10 23 23 23 8 8 8 23 23 23 8 8 8 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 12 12 12 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 19 19 19 20 20 20 6 6 24 24 25 25 7 7 26 26 27 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 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 11 11 11 11 11 11 12 12 12 12 12 14 14 15 15 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 3 11 4 12 6 13 18 6 13 18 9 21 22 9 21 22 9 12 17 9 12 17 9 12 17 5 13 18 5 13 18 5 13 18 14 24 25 14 24 25 14 24 25 10 19 20 10 19 20 10 19 20 15 26 27 15 26 27 15 26 27 28 29 30 28 29 30 28 29 30 5 21 22 5 21 22 5 21 22 1 3 1 3 1 3 2 4 2 4 2 -0.646 178.9402 -1.5712 176.6996 53.1091 179.1546 -64.3325 -73.5657 52.4798 168.9927 -52.7677 -176.3791 67.9828 73.4114 -50.2 -165.8381 56.5036 -178.9625 -60.5983 -175.7231 -51.1892 67.175 -59.4111 65.1228 -176.513 -55.1157 -178.4049 61.6687 176.4626 53.1734 -66.753 61.5778 -61.7115 178.3622 -56.34 63.4618 -178.8042 69.9395 -170.2587 -52.5247 -174.2552 -54.4534 63.2806 -55.7933 -176.9261 65.053 179.2913 58.1585 -59.8624 61.904 -59.2287 -177.2497 176.5615 -60.0984 58.8268 -60.103 63.2371 -177.8377 57.4639 -179.1961 -60.2708 46.5698 165.874 -72.4623 171.715 -68.9809 52.6829 -68.7691 50.5351 172.1988 53.9387 176.2868 -66.1656 174.9795 -62.6724 54.8753 -66.8561 55.492 173.0397 -94.5654 84.9955 144.4175 -36.0216 27.7462 -152.693 163.0904 -18.7754 37.9577 -143.9082 -76.3041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.335971 0.000000 2.237382 4.668263 0.000000 6.925788 2.236055 5.063771 0.000000 5.065858 6.529366 4.662474 5.509227 0.000000 3.512363 4.719809 3.113748 4.558237 2.541324 0.000000 4.407950 3.582039 3.144316 3.046242 2.968030 1.551540 0.000000 3.599944 6.034963 3.484861 5.515555 1.491929 1.565489 2.553465 0.000000 5.688634 4.412210 4.441128 3.066895 2.519880 2.542408 1.538750 2.941273 0.000000 5.690169 5.783028 4.672886 4.384830 1.488510 2.947298 2.533484 2.464393 1.535194 0.000000 2.351252 4.744471 2.464396 5.235674 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AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975895 0.000000 2.319692 5.055491 0.000000 6.195272 2.318768 4.459731 0.000000 4.797155 6.554137 5.358688 5.484658 0.000000 3.347895 4.979139 3.345048 4.493614 2.536413 0.000000 4.125357 3.775525 3.313130 2.961492 2.971460 1.563899 0.000000 3.371875 6.309998 4.152023 5.390966 1.486741 1.573004 2.568463 0.000000 5.404210 4.218681 4.813131 3.204603 2.532177 2.544298 1.552378 2.964818 0.000000 5.387826 5.724040 5.380722 4.393712 1.481391 2.953749 2.548627 2.485264 1.547646 0.000000 2.420778 5.320083 2.472589 5.123234 3.931121 1.567353 2.625819 2.615774 3.970144 4.445572 0.000000 4.844173 2.405919 3.386332 2.486968 4.426617 2.583120 1.546937 3.960510 2.563603 3.929991 3.049406 0.000000 3.541289 7.575582 4.957377 6.866128 2.457697 2.603903 3.963717 1.540707 4.386716 3.814720 3.073623 5.184492 0.000000 1.405011 5.615321 1.253116 5.054862 4.593574 2.582387 3.113962 3.229102 4.571071 4.932530 1.512842 3.546100 3.802078 0.000000 5.928385 1.406202 4.150352 1.250637 5.369738 3.948976 2.565407 5.132688 3.076056 4.496616 4.459955 1.516216 6.496510 4.647288 0.000000 4.251918 5.084737 4.254989 4.986050 2.762638 1.114240 2.181131 2.172496 2.749405 3.278663 2.146743 2.847452 2.826287 3.483844 4.264939 0.000000 3.732947 4.117808 2.818497 2.771615 3.298555 2.186202 1.109946 2.789274 2.163614 2.772605 2.916840 2.154919 4.236738 2.836669 2.766185 3.091964 0.000000 2.861350 6.502467 3.743529 5.276454 2.093936 2.183308 2.787767 1.110525 3.328833 2.734418 2.887370 4.217705 2.164591 2.938601 5.219904 3.079889 2.547652 0.000000 6.098471 3.838870 5.198791 2.516452 3.471012 3.507105 2.187013 3.956953 1.105445 2.184849 4.797476 2.790599 5.431189 5.199790 2.708287 3.773533 2.484941 4.130328 0.000000 6.029470 4.288345 5.480143 3.828161 2.849300 2.818239 2.189841 3.387704 1.111094 2.186808 4.251307 2.804898 4.588508 5.145517 3.429575 2.560819 3.086956 4.028674 1.790683 0.000000 6.464049 6.293305 6.470948 4.984957 2.111190 3.945496 3.515595 3.421551 2.198474 1.105453 5.479377 4.752162 4.567971 6.033738 5.158048 4.074447 3.796047 3.731154 2.553062 2.507413 0.000000 5.167657 5.970700 5.155086 4.276762 2.104470 3.388576 2.828765 2.782012 2.176993 1.108542 4.691548 4.243618 4.160372 4.833342 4.633287 3.995135 2.595750 2.566442 2.476236 3.094073 1.780385 0.000000 5.448138 6.809646 6.022333 6.022803 1.031790 2.866388 3.461149 2.088178 2.880271 2.094668 4.266208 4.742837 2.613560 5.190247 5.760593 2.674792 4.032906 2.963522 3.869720 2.789580 2.372980 2.973690 0.000000 3.261612 4.743469 2.661066 5.013074 4.716539 2.194927 2.896557 3.553144 4.276959 5.064231 1.103458 2.730083 4.033777 2.118988 4.141563 2.424647 3.345022 3.904604 5.004566 4.401819 6.051923 5.395256 4.935211 0.000000 2.483223 6.334391 3.291147 6.200906 4.165205 2.189859 3.558585 2.789969 4.732293 4.989567 1.100783 4.070717 2.645457 2.145610 5.522506 2.479886 3.883794 3.178569 5.662663 4.901660 5.970629 5.295819 4.366974 1.781979 0.000000 5.503052 2.500368 4.232467 3.269291 4.668886 2.859124 2.211265 4.312055 2.864269 4.290432 3.369197 1.106444 5.371565 4.220387 2.141895 2.677043 3.096535 4.810393 3.198168 2.655190 4.981490 4.838994 4.745361 2.855934 4.231640 0.000000 4.332730 2.741369 2.608620 3.027464 5.040066 2.824171 2.191309 4.267416 3.523803 4.734274 2.676882 1.107831 5.337820 2.942402 2.098342 3.222462 2.492129 4.406652 3.796624 3.825372 5.656764 4.927224 5.412021 2.157829 3.722053 1.780633 0.000000 4.215641 8.439360 5.799125 7.533028 2.582058 3.539031 4.727950 2.165395 4.910823 4.008396 4.124632 6.073456 1.103712 4.679792 7.293006 3.772476 4.896486 2.540145 5.908564 5.155010 4.595467 4.260781 2.745756 5.116535 3.709181 6.298032 6.301281 0.000000 2.802392 7.853867 4.562755 7.201057 3.421371 2.952507 4.367954 2.203261 5.093527 4.658850 2.838987 5.452863 1.102313 3.335014 6.801423 3.328788 4.503075 2.466367 6.098313 5.374844 5.512797 4.854345 3.684200 3.833429 2.185222 5.714765 5.380878 1.785220 0.000000 4.306752 7.640309 5.531881 7.223001 2.830958 2.819499 4.265191 2.201064 4.589941 4.194283 3.307813 5.310358 1.108816 4.371669 6.699987 2.592677 4.782871 3.097695 5.687925 4.521740 4.828578 4.775282 2.570895 4.059851 2.749435 5.266209 5.512237 1.791175 1.795299 0.000000 0.996552 7.323501 2.388896 6.389891 5.488989 4.163495 4.696961 4.145467 5.977270 5.940038 3.283686 5.358750 4.409984 1.971196 6.262052 5.136460 4.103004 3.441387 6.547928 6.709550 7.014237 5.553660 6.232582 4.017697 3.453221 6.133519 4.784134 4.965783 3.679221 5.247619 0.000000 7.698968 0.996154 5.686845 2.384799 7.241762 5.830741 4.512872 7.079161 4.815242 6.272457 6.203814 3.271534 8.410743 6.364563 1.969050 5.995738 4.708377 7.188001 4.235123 4.956402 6.766658 6.422221 7.544769 5.670146 7.245270 3.462265 3.592764 9.230345 8.701350 8.528615 7.959508 0.000000 0.7273388 0.4338123 0.3114492 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= 181 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7225 LenP2D= 24280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.87D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.588910959631 -745.722387223367 -0.133476263736 -745.840078935183 -0.117691711815 -744.951682219722 0.888396715461 -745.886963710377 -0.935281490655 -745.978386505999 -0.091422795623 -745.983825832392 -0.005439326393 -745.984019520053 -0.000193687661 -745.984035799153 -0.000016279100 -745.984037405173 -0.000001606020 -745.984184789350 -0.000147384177 -745.984184617099 0.000000172251 -745.984185013559 -0.000000396460 -745.984185183399 -0.000000169840 -745.984185189737 -0.000000006338 -745.984185190006 -0.000000000269 -745.984185190020 -0.000000000014 -745.984185190042 -0.000000000022 -745.984185190 18 7.430817181536e+02 -3.920310246889e+03 1.343532642651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55452805e-01 -3.69542476e-01 -9.82436844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028851385 -0.009256640 -0.009932219 -0.005016834 -0.028935500 -0.011910729 -0.047777184 -0.004806487 0.053687228 -0.023861870 0.048894062 0.044976694 -0.003543293 -0.007725481 0.009114236 -0.002542937 0.001882804 0.005269941 -0.003018556 0.000776899 0.002382758 0.002195786 0.006660224 -0.000773837 -0.008618136 0.002602367 0.011441771 0.002941924 0.008576731 0.004409337 0.000430348 -0.000530494 -0.020613304 0.010927725 -0.004574569 -0.007804246 0.008142836 -0.003414152 0.006955555 0.032781002 0.000104628 -0.040245465 0.013298692 -0.035494670 -0.035681714 0.000792447 -0.000357424 0.002786237 -0.000261327 0.005242971 -0.007799847 -0.001542539 0.004598462 -0.006624860 0.004115669 -0.000703840 -0.001664180 0.002638639 0.001216266 -0.004647736 0.000652491 -0.002565246 -0.000870740 0.000300741 -0.000016423 -0.003784591 0.002018928 0.003448361 -0.005390826 0.005189732 0.001182545 0.003925794 -0.005046325 -0.002111136 0.007557092 0.000699521 0.001992823 0.002896794 -0.009182727 0.006545886 0.005626355 -0.000024125 0.002018943 0.002977952 0.001494301 -0.004194687 -0.001480923 -0.003190361 0.003411204 -0.008261104 -0.004213343 0.001215836 0.001653859 0.000367389 0.004315735 0.001824717 0.053687228 0.014315788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.000130553348 -746.000188680617 -0.000058127269 -746.000188001739 0.000000678878 -746.000189076168 -0.000001074429 -746.000189203541 -0.000000127373 -746.000189238461 -0.000000034921 -746.000189238870 -0.000000000408 -746.000189238866 0.000000000003 -746.000189238890 -0.000000000023 -746.000189238899 -0.000000000009 -746.000189239 10 7.424831693627e+02 -3.896758289548e+03 1.332130110547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85935 0.95581 0.88800 1.11801 1.19240 1.12952 0.35047 0.43008 0.35634 1.13238 0.85935 0.95511 0.89187 0.99901 1.25488 1.18678 0.21552 0.50544 0.41813 1.13254 0.85915 0.97676 0.85311 1.14560 1.07708 1.15195 0.32773 0.33563 0.37688 1.13254 0.85916 0.97704 0.85456 1.29351 1.02836 1.05386 0.44344 0.37604 0.21617 1.15940 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0.51034 0.24867 0.51055 0.23661 0.50737 0.24508 0.50399 0.21095 0.50770 0.24616 0.51103 0.24761 0.51027 0.29141 0.47281 0.14996 0.47340 0.15086 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.412379 -0.418476 -0.236446 -0.234680 -0.248580 -0.068732 -0.050015 -0.121177 -0.443020 -0.489335 -0.560550 -0.554244 -0.772972 0.186438 0.167845 0.201939 0.254846 0.230389 0.235975 0.190455 0.221851 0.215171 0.240475 0.240990 0.252837 0.247547 0.285057 0.246144 0.241356 0.198318 0.377231 0.375741 0.00000 3.18317892e-01 1.86830879e-01 -9.28294489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8091 0.4749 -2.3595 2.5392 -87.1537 -91.3549 -91.0653 -6.4575 2.5188 -4.2533 2.7043 -1.4970 -1.2073 -6.4575 2.5188 -4.2533 -72.9237 -8.3609 9.0228 3.1601 -33.7619 1.4684 22.1293 -10.6723 0.5692 -16.4647 -2228.7410 -1503.2957 -421.0971 -15.7566 56.1752 -149.7815 -114.2852 42.8556 -79.4002 -658.3899 -566.1289 -306.6431 -78.3870 16.0259 -57.0553 0 -746.0001892 3.228E-9 3.385E-5 2.0105729,-1.1129681,-0.8976048,-4.801018,1.872662,-3.1622354 C01 [X(C10H17N1O4)] 0.3183179 0.1868309 -0.9282945 @ 0.000091506 0.000013115 0.000010365 -0.000063626 -0.000021183 -0.000091743 0.000016523 -0.000016531 0.000014746 -0.000007037 -0.000006958 -0.000082334 -0.000036480 -0.000044688 -0.000040439 0.000043320 0.000016691 -0.000018813 -0.000040544 0.000004706 0.000022569 -0.000021966 0.000040178 0.000007956 0.000002919 0.000008693 0.000016000 0.000053564 0.000015797 -0.000027537 -0.000003291 0.000002985 0.000004670 0.000004602 -0.000007348 0.000024224 0.000001988 -0.000017095 -0.000001966 -0.000122117 0.000009034 -0.000039243 0.000080463 0.000044985 0.000182810 -0.000009084 0.000007473 -0.000010840 0.000006113 0.000008031 -0.000001026 0.000012945 -0.000006053 0.000005540 0.000004887 -0.000005774 -0.000003068 0.000007220 0.000006765 -0.000001201 -0.000001007 0.000001155 0.000002532 0.000009065 -0.000001577 0.000000706 0.000013451 -0.000009177 0.000022405 -0.000000745 -0.000001583 0.000011979 -0.000001467 -0.000025786 0.000009052 -0.000010405 -0.000000459 -0.000001906 -0.000009973 -0.000001329 -0.000015082 0.000005325 -0.000014813 -0.000016315 -0.000000486 0.000001354 -0.000009758 -0.000002908 -0.000007336 -0.000004288 -0.000020286 -0.000009797 0.000000210 -0.000002466 0.000016528 0.000029793 198.11129999999991 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242459 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32692.inp" -scrdir="/scratch/" chk=000242459-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242459 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000529 0.000111 0.030891 0.007627 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.966117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.1448176462 184 428 184 58 58 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 32 32 32 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 0 198.11129999999991 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975895 0.000000 2.319692 5.055491 0.000000 6.195272 2.318769 4.459731 0.000000 4.797155 6.554137 5.358687 5.484657 0.000000 3.347895 4.979139 3.345048 4.493613 2.536412 0.000000 4.125358 3.775526 3.313130 2.961492 2.971459 1.563899 0.000000 3.371876 6.309999 4.152023 5.390967 1.486741 1.573004 2.568464 0.000000 5.404209 4.218682 4.813131 3.204604 2.532176 2.544297 1.552378 2.964818 0.000000 5.387826 5.724040 5.380722 4.393712 1.481391 2.953749 2.548626 2.485264 1.547646 0.000000 2.420779 5.320083 2.472588 5.123234 3.931120 1.567353 2.625819 2.615774 3.970144 4.445572 0.000000 4.844173 2.405920 3.386332 2.486968 4.426617 2.583119 1.546937 3.960510 2.563602 3.929990 3.049406 0.000000 3.541289 7.575582 4.957377 6.866128 2.457697 2.603903 3.963718 1.540706 4.386716 3.814721 3.073623 5.184491 0.000000 1.405011 5.615321 1.253115 5.054862 4.593575 2.582388 3.113963 3.229103 4.571071 4.932530 1.512843 3.546100 3.802079 0.000000 5.928385 1.406202 4.150352 1.250636 5.369738 3.948976 2.565407 5.132688 3.076057 4.496616 4.459955 1.516217 6.496510 4.647288 0.000000 4.251918 5.084737 4.254989 4.986049 2.762638 1.114240 2.181131 2.172497 2.749405 3.278663 2.146744 2.847451 2.826287 3.483844 4.264939 0.000000 3.732947 4.117809 2.818497 2.771615 3.298554 2.186201 1.109945 2.789274 2.163613 2.772604 2.916840 2.154919 4.236737 2.836670 2.766185 3.091964 0.000000 2.861350 6.502467 3.743530 5.276454 2.093935 2.183308 2.787767 1.110525 3.328832 2.734418 2.887371 4.217705 2.164591 2.938601 5.219904 3.079888 2.547652 0.000000 6.098471 3.838870 5.198791 2.516451 3.471011 3.507104 2.187012 3.956953 1.105446 2.184848 4.797476 2.790598 5.431189 5.199790 2.708287 3.773533 2.484940 4.130328 0.000000 6.029470 4.288346 5.480143 3.828161 2.849299 2.818238 2.189841 3.387704 1.111094 2.186808 4.251306 2.804897 4.588508 5.145517 3.429575 2.560818 3.086956 4.028674 1.790683 0.000000 6.464050 6.293305 6.470948 4.984957 2.111190 3.945496 3.515595 3.421551 2.198474 1.105454 5.479377 4.752162 4.567971 6.033739 5.158048 4.074447 3.796046 3.731154 2.553063 2.507413 0.000000 5.167657 5.970700 5.155086 4.276761 2.104470 3.388575 2.828764 2.782013 2.176993 1.108542 4.691548 4.243617 4.160372 4.833342 4.633287 3.995135 2.595749 2.566442 2.476236 3.094073 1.780385 0.000000 5.448139 6.809646 6.022333 6.022803 1.031791 2.866389 3.461150 2.088178 2.880271 2.094669 4.266209 4.742837 2.613559 5.190248 5.760594 2.674792 4.032906 2.963521 3.869720 2.789580 2.372981 2.973690 0.000000 3.261612 4.743469 2.661066 5.013073 4.716538 2.194927 2.896558 3.553145 4.276959 5.064231 1.103458 2.730082 4.033777 2.118988 4.141563 2.424647 3.345022 3.904604 5.004566 4.401818 6.051923 5.395256 4.935211 0.000000 2.483223 6.334391 3.291146 6.200906 4.165204 2.189860 3.558585 2.789969 4.732293 4.989567 1.100783 4.070716 2.645456 2.145610 5.522506 2.479886 3.883794 3.178568 5.662663 4.901660 5.970629 5.295818 4.366974 1.781979 0.000000 5.503052 2.500367 4.232467 3.269291 4.668886 2.859124 2.211265 4.312056 2.864269 4.290432 3.369197 1.106443 5.371565 4.220388 2.141895 2.677042 3.096535 4.810393 3.198167 2.655190 4.981489 4.838993 4.745362 2.855934 4.231640 0.000000 4.332731 2.741368 2.608620 3.027464 5.040067 2.824172 2.191309 4.267417 3.523803 4.734274 2.676882 1.107831 5.337820 2.942402 2.098342 3.222463 2.492130 4.406652 3.796624 3.825372 5.656765 4.927224 5.412022 2.157830 3.722053 1.780633 0.000000 4.215641 8.439361 5.799125 7.533028 2.582058 3.539032 4.727950 2.165395 4.910823 4.008396 4.124632 6.073455 1.103712 4.679793 7.293007 3.772476 4.896486 2.540145 5.908565 5.155009 4.595468 4.260781 2.745756 5.116535 3.709182 6.298032 6.301282 0.000000 2.802393 7.853867 4.562755 7.201057 3.421371 2.952508 4.367955 2.203260 5.093527 4.658850 2.838987 5.452863 1.102313 3.335015 6.801423 3.328789 4.503074 2.466367 6.098313 5.374844 5.512798 4.854345 3.684200 3.833429 2.185222 5.714765 5.380878 1.785220 0.000000 4.306752 7.640310 5.531881 7.223002 2.830958 2.819500 4.265192 2.201064 4.589941 4.194284 3.307814 5.310358 1.108816 4.371670 6.699988 2.592678 4.782871 3.097695 5.687926 4.521740 4.828579 4.775283 2.570895 4.059852 2.749435 5.266209 5.512239 1.791176 1.795299 0.000000 0.996551 7.323501 2.388896 6.389891 5.488989 4.163495 4.696961 4.145467 5.977270 5.940038 3.283686 5.358751 4.409983 1.971196 6.262052 5.136460 4.103004 3.441387 6.547928 6.709550 7.014237 5.553660 6.232582 4.017697 3.453220 6.133519 4.784135 4.965783 3.679221 5.247619 0.000000 7.698968 0.996155 5.686845 2.384799 7.241762 5.830742 4.512872 7.079162 4.815242 6.272457 6.203815 3.271535 8.410743 6.364564 1.969050 5.995738 4.708378 7.188002 4.235123 4.956403 6.766658 6.422221 7.544770 5.670146 7.245271 3.462265 3.592764 9.230346 8.701351 8.528616 7.959509 0.000000 C10H17NO4 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 0 198.11129999999991 AuxInfo=1/0/N:13,9,10,12,11,8,7,6,15,14,5,2,4,1,3/CRV:9.3,10.3,13.1,15.1/rA:32OOO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s6;s7;s8;s1s3s11;s2s4s12;s6;s7;s8;s9;s9;s10;s10;s5;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7273387 0.4338123 0.3114492 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= 7750 NPrTT= 39147 LenC2= 7225 LenP2D= 24280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.87D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -745.600782663942 -745.725828829052 -0.125046165110 -745.797789798566 -0.071960969515 -745.124810249480 0.672979549086 -745.945705946166 -0.820895696687 -745.983503228744 -0.037797282577 -745.999474846092 -0.015971617348 -746.000014324730 -0.000539478639 -746.000026943839 -0.000012619109 -746.000028855399 -0.000001911560 -746.000240541441 -0.000211686042 -746.000240193582 0.000000347858 -746.000240755201 -0.000000561619 -746.000240804490 -0.000000049289 -746.000240814860 -0.000000010370 -746.000240815032 -0.000000000171 -746.000240815068 -0.000000000037 -746.000240815090 -0.000000000022 -746.000240815 18 7.424830314434e+02 -3.896758221733e+03 1.332130131829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023818. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.38D-15 1.01D-09 XBig12= 1.44D+02 4.99D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.38D-15 1.01D-09 XBig12= 8.29D+01 3.72D+00. 96 vectors produced by pass 2 Test12= 7.38D-15 1.01D-09 XBig12= 1.37D-01 5.09D-02. 96 vectors produced by pass 3 Test12= 7.38D-15 1.01D-09 XBig12= 8.02D-05 7.00D-04. 54 vectors produced by pass 4 Test12= 7.38D-15 1.01D-09 XBig12= 6.75D-09 6.42D-06. 5 vectors produced by pass 5 Test12= 7.38D-15 1.01D-09 XBig12= 2.92D-13 3.76D-08. 1 vectors produced by pass 6 Test12= 7.38D-15 1.01D-09 XBig12= 1.28D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.959 -1.389 122.060 1.196 0.482 107.328 222.981 -8.644 190.098 3.006 -0.861 210.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.200S 2018-01-17T09:44:05.000+01:00 -18.81832 -18.80896 -18.77382 -18.76651 -13.97611 -10.04498 -10.03784 -9.92853 -9.92213 -9.91955 -9.91463 -9.91452 -9.91126 -9.88889 -9.88246 -1.02298 -1.01501 -0.94248 -0.93482 -0.82967 -0.75300 -0.72018 -0.68127 -0.66184 -0.62110 -0.57986 -0.56435 -0.54067 -0.52307 -0.50884 -0.45479 -0.44700 -0.43108 -0.42625 -0.42192 -0.41467 -0.40941 -0.40382 -0.39164 -0.37521 -0.36699 -0.36092 -0.35586 -0.34470 -0.33733 -0.33317 -0.32947 -0.31960 -0.31248 -0.29859 -0.29134 -0.28435 -0.28184 -0.27531 -0.27172 -0.23904 -0.23221 -0.16528 -0.06184 -0.04978 0.02975 0.03945 0.06818 0.07666 0.08969 0.09750 0.10160 0.11366 0.11742 0.12245 0.12922 0.13343 0.13843 0.14098 0.14545 0.16202 0.16355 0.17087 0.17725 0.18016 0.18763 0.19036 0.20535 0.21281 0.22015 0.22255 0.23442 0.23592 0.25012 0.25474 0.26728 0.27119 0.27802 0.29398 0.31137 0.31949 0.33386 0.34199 0.34791 0.35175 0.36518 0.37003 0.38252 0.39249 0.39568 0.41262 0.42383 0.43282 0.44591 0.45324 0.46333 0.47175 0.47566 0.49204 0.50123 0.51052 0.51407 0.53875 0.56483 0.58197 0.59709 0.60736 0.62519 0.62911 0.66680 0.67991 0.69089 0.73182 0.75538 0.76309 0.77680 0.79280 0.80274 0.81793 0.83052 0.84458 0.86729 0.87187 0.90270 0.90969 0.93177 0.95677 0.96594 0.98866 0.99509 1.03031 1.04172 1.05847 1.06391 1.08821 1.09944 1.12136 1.14115 1.15798 1.17094 1.19576 1.21738 1.22775 1.23301 1.31353 1.32791 1.35315 1.46026 1.52573 1.55297 1.57708 1.62405 1.70162 1.74078 22.36933 22.40967 22.50782 22.58390 22.60423 22.63517 22.66102 22.66384 22.68892 22.70980 31.52574 41.44589 41.45549 41.52921 41.54208 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.412390 -0.418478 -0.236488 -0.234680 -0.248636 -0.068629 -0.050175 -0.121228 -0.442901 -0.489258 -0.560902 -0.554089 -0.772967 0.186654 0.167851 0.201919 0.254847 0.230386 0.235956 0.190432 0.221836 0.215149 0.240494 0.241017 0.252943 0.247501 0.285023 0.246143 0.241395 0.198310 0.377230 0.375735 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 O O O O N C C C C C C C C C C -0.035160 -0.042743 -0.236488 -0.234680 -0.008142 0.133290 0.204672 0.109158 -0.016513 -0.052272 -0.066942 -0.021565 -0.087120 0.186654 0.167851 0.00000 3.47621605e-01 -5.88104313e-02 9.34771742e-01 1.43958665e+02 -1.38883133e+00 1.22060262e+02 1.19564007e+00 4.82324093e-01 1.07328172e+02 -0.0010 -0.0010 -0.0007 5.3128 10.6863 12.3326 23.4307 36.4925 51.5809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2430 36.4590 51.4765 65.1744 82.9216 112.6713 134.4706 155.6224 209.2348 219.0359 266.6460 293.4170 307.7506 339.3603 382.8797 411.0874 436.5088 444.5192 471.7786 504.8821 516.5105 533.2882 565.2533 610.7784 643.3752 647.4460 651.9759 733.1787 779.6540 809.2758 843.6791 857.4510 875.2671 887.1059 921.8626 946.4158 977.0843 1004.3827 1025.7385 1044.4088 1060.0993 1068.7796 1096.2143 1108.9611 1131.3641 1138.4194 1160.7759 1179.9820 1199.1255 1217.6579 1225.3157 1252.1993 1265.5053 1271.3546 1291.4629 1309.6404 1320.5355 1328.1193 1331.8770 1345.8367 1352.1560 1355.5472 1365.3907 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