Gaussian 09 GINC-KIMIK2030 CBGUSER 000129685 EM64L-G09RevD.01 5-Jul-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 192.1298999999999 0 1 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14585.inp" -scrdir="/scratch/" chk=000129685.chk nprocshared=4 mem=7GB #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 000129685 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 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 35 15 4 12 31 13 6 7 11 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 29 30 14 15 32 33 34 1.3396 0.9809 1.2139 1.3464 1.458 1.0195 1.2961 1.5347 1.5345 1.5276 1.0989 1.527 1.0973 1.0939 1.5271 1.0965 1.0976 1.5255 1.096 1.097 1.5256 1.097 1.0958 1.0959 1.097 1.5243 1.098 1.0978 1.0963 1.0933 1.5041 1.5011 1.0936 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 12 3 6 6 6 7 7 11 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 5 5 5 12 12 27 3 3 3 11 11 29 4 4 14 13 13 13 32 32 33 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 35 12 31 31 13 7 11 16 11 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 15 15 32 33 34 33 34 34 2 13 13 112.274 115.3533 110.8329 110.7428 115.4427 110.8575 110.6767 108.2471 110.6766 107.7945 108.4795 111.6574 110.1171 111.5109 109.3389 106.8359 107.2228 111.6689 109.9856 109.8897 109.1797 109.1599 106.8306 111.6522 109.6663 109.4497 109.6033 109.4237 106.9288 111.6484 109.4145 109.6375 109.4454 109.6433 106.9353 111.5716 109.6771 109.4182 109.6816 109.4218 106.9581 111.1203 110.044 109.3752 110.0095 109.4271 106.7617 110.081 109.9487 107.2928 110.4128 111.026 108.0071 127.8839 115.6452 116.4619 110.4935 110.1204 109.4199 108.4475 108.7432 109.5901 128.1976 109.3433 122.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 12 31 4 4 4 31 31 31 3 3 7 7 7 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 4 4 4 15 15 15 4 4 14 14 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 15 15 4 4 12 12 12 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 2 13 13 13 11 29 30 11 29 30 14 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 12 27 28 12 27 28 12 27 28 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 3 29 30 3 29 30 3 29 30 32 33 34 32 33 34 1 2 1 2 -0.7293 -179.0378 -174.3237 58.8319 173.448 -64.6985 52.5232 -59.6621 62.1914 179.4131 0.6849 -178.1782 54.6196 -67.0423 174.0566 177.8266 56.1646 -62.7365 -63.4127 174.9254 56.0243 -54.6163 -175.9933 66.6699 -177.8232 60.7997 -56.5371 63.691 -57.686 -175.0229 61.6375 -60.4623 -177.4449 -175.0509 62.8492 -54.1334 -56.9823 -179.0822 63.9353 -54.7957 -176.4783 66.5122 67.3148 -54.3678 -171.3773 -176.9605 61.3569 -55.6526 54.783 -66.5258 176.4939 176.6259 55.317 -61.6632 -66.9255 171.7656 54.7854 54.4764 176.2119 -66.7551 176.1954 -62.0691 54.9638 -66.8465 54.889 171.9219 -54.4645 -176.1974 66.7649 66.8264 -54.9065 -171.9442 -176.172 62.0951 -54.9426 -179.2016 59.2209 -60.5429 -57.0816 -178.6591 61.5771 59.9114 -61.6661 178.5701 170.6606 50.8789 -69.6369 -10.4843 -130.2659 109.2182 -92.5794 88.9957 88.4229 -90.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7306 LenP2D= 23748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.57D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00243 0.00376 0.00441 0.00476 0.00578 0.00630 0.00672 0.00757 0.01273 0.01813 0.01945 0.02530 0.02814 0.03493 0.03542 0.03697 0.03909 0.04165 0.04297 0.04670 0.04736 0.04824 0.04883 0.04906 0.05313 0.05443 0.05542 0.05608 0.05959 0.06044 0.06550 0.07047 0.07287 0.08072 0.08098 0.08125 0.08180 0.08240 0.08401 0.08574 0.08722 0.09761 0.10836 0.11716 0.12070 0.12411 0.14117 0.15227 0.15467 0.15899 0.15974 0.16304 0.16640 0.17796 0.18668 0.20844 0.21161 0.22523 0.24734 0.24998 0.25360 0.27115 0.27739 0.28223 0.28405 0.29200 0.29589 0.29777 0.30330 0.30577 0.31867 0.32158 0.33068 0.33842 0.33876 0.33924 0.33980 0.33989 0.34018 0.34031 0.34075 0.34114 0.34127 0.34150 0.34254 0.34337 0.34406 0.34479 0.34572 0.35001 0.36016 0.37979 0.45601 0.49563 0.51682 0.57654 0.73284 0.92259 RFO step: Lambda=-1.91500493D-07. 1 2 3 0.00158506 0.00000106 0.00000000 0.00001021 0.00001020 0.00001020 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 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 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 2.65143 1.88078 2.38975 2.55261 2.77713 1.94662 2.52143 2.93417 2.93343 2.92748 2.10637 2.92490 2.09936 2.09295 2.92152 2.09524 2.09933 2.92324 2.09262 2.09803 2.92340 2.09786 2.09274 2.09256 2.09766 2.92561 2.09445 2.09902 2.09452 2.08193 2.86261 2.78358 2.07915 2.09756 2.09637 1.86816 2.06946 2.12018 2.07672 2.07623 1.92156 1.96970 1.88047 1.92407 1.87731 1.88760 1.95429 1.89669 1.92990 1.90845 1.91045 1.86159 1.95960 1.91456 1.89709 1.92178 1.90630 1.86173 1.94723 1.91782 1.90548 1.92489 1.90376 1.86257 1.94085 1.90710 1.92078 1.90505 1.92495 1.86334 1.93690 1.92445 1.90534 1.92560 1.90505 1.86489 1.98903 1.91916 1.89606 1.89637 1.89658 1.86237 1.97075 1.89545 1.85354 1.91594 1.93802 1.88726 2.17390 2.05728 2.05200 1.90837 1.95136 1.94826 1.88516 1.88741 1.88111 2.11019 2.00695 2.16604 -0.00222 -3.14130 -3.03497 -0.09142 1.68518 -2.46879 -0.44271 -1.26339 0.86582 2.89191 0.01047 -3.12624 0.95023 -1.15973 3.08575 3.10822 0.99825 -1.03944 -1.09228 3.08094 1.04324 -0.95639 -3.09916 1.15453 -3.14070 0.99971 -1.02978 1.08809 -1.05468 -3.08418 1.11917 -1.01471 -3.04694 -3.00741 1.14189 -0.89034 -0.95938 -3.09326 1.15770 -0.96655 -3.10712 1.13892 1.13659 -1.00398 -3.04112 -3.11313 1.02949 -1.00765 0.97191 -1.13219 3.11027 3.11060 1.00651 -1.03422 -1.13371 3.04538 1.00465 0.96180 3.10084 -1.13866 3.09832 -1.04583 0.99786 -1.14468 0.99436 3.03805 -0.96131 -3.09968 1.13932 1.14400 -0.99437 -3.03856 -3.09726 1.04755 -0.99663 3.01688 0.89922 -1.18669 -1.11995 3.04558 0.95966 0.90009 -1.21757 2.97970 3.13296 1.04619 -1.06260 -0.01350 -2.10027 2.07413 0.00012 -3.13887 -3.13693 0.00726 0.00016 0.00005 0.00001 -0.00001 0.00002 -0.00004 0.00006 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00005 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 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-0.00179 -0.00159 -0.00175 -0.00195 -0.00046 -0.00050 -0.00049 -0.00049 -0.00053 -0.00051 -0.00043 -0.00063 -0.00040 -0.00060 2.65185 1.88089 2.38974 2.55262 2.77719 1.94657 2.52150 2.93421 2.93346 2.92744 2.10634 2.92497 2.09931 2.09298 2.92151 2.09523 2.09931 2.92327 2.09259 2.09804 2.92348 2.09783 2.09275 2.09253 2.09768 2.92567 2.09453 2.09900 2.09449 2.08196 2.86277 2.78370 2.07910 2.09753 2.09640 1.86833 2.06932 2.12023 2.07687 2.07627 1.92159 1.96991 1.88020 1.92428 1.87721 1.88751 1.95418 1.89650 1.92989 1.90842 1.91077 1.86162 1.95966 1.91459 1.89720 1.92176 1.90618 1.86167 1.94721 1.91793 1.90550 1.92477 1.90383 1.86252 1.94084 1.90706 1.92094 1.90496 1.92493 1.86335 1.93702 1.92436 1.90531 1.92561 1.90506 1.86487 1.98920 1.91919 1.89606 1.89632 1.89649 1.86229 1.97081 1.89563 1.85310 1.91580 1.93824 1.88739 2.17373 2.05708 2.05237 1.90824 1.95146 1.94815 1.88521 1.88751 1.88111 2.10971 2.00708 2.16640 -0.00245 3.14145 -3.03565 -0.09178 1.68563 -2.46836 -0.44227 -1.26323 0.86597 2.89205 0.01082 -3.12586 0.95040 -1.15931 3.08626 3.10882 0.99910 -1.03852 -1.09185 3.08162 1.04400 -0.95646 -3.09927 1.15442 -3.14118 0.99919 -1.03030 1.08766 -1.05515 -3.08465 1.11923 -1.01474 -3.04688 -3.00703 1.14219 -0.88996 -0.95905 -3.09302 1.15802 -0.96666 -3.10712 1.13891 1.13614 -1.00433 -3.04148 -3.11337 1.02935 -1.00780 0.97169 -1.13226 3.11012 3.11045 1.00650 -1.03430 -1.13402 3.04522 1.00442 0.96176 3.10083 -1.13876 3.09831 -1.04581 0.99779 -1.14478 0.99429 3.03788 -0.96108 -3.09942 1.13960 1.14411 -0.99423 -3.03840 -3.09720 1.04764 -0.99653 3.01533 0.89751 -1.18860 -1.12137 3.04399 0.95787 0.89851 -1.21932 2.97775 3.13250 1.04569 -1.06308 -0.01399 -2.10080 2.07361 -0.00030 -3.13950 -3.13733 0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000021 0.005044 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.977400e-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 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 35 15 4 12 31 13 6 7 11 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 29 30 14 15 32 33 34 1.4031 0.9953 1.2646 1.3508 1.4696 1.0301 1.3343 1.5527 1.5523 1.5492 1.1146 1.5478 1.1109 1.1075 1.546 1.1088 1.1109 1.5469 1.1074 1.1102 1.547 1.1101 1.1074 1.1073 1.11 1.5482 1.1083 1.1108 1.1084 1.1017 1.5148 1.473 1.1002 1.11 1.1094 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 12 3 6 6 6 7 7 11 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 5 5 5 12 12 27 3 3 3 11 11 29 4 4 14 13 13 13 32 32 33 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 35 12 31 31 13 7 11 16 11 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 15 15 32 33 34 33 34 34 2 13 13 107.0378 118.5715 121.4776 118.9875 118.9593 110.0975 112.8557 107.7427 110.2413 107.5617 108.1515 111.9725 108.6725 110.5752 109.3464 109.4605 106.6612 112.277 109.6964 108.6955 110.1098 109.2228 106.6691 111.5678 109.883 109.1759 110.2884 109.0775 106.7172 111.2026 109.269 110.0526 109.1512 110.2914 106.7618 110.9762 110.263 109.168 110.329 109.1514 106.8504 113.9631 109.9595 108.6363 108.6538 108.6661 106.7059 112.9156 108.6016 106.1999 109.7754 111.0402 108.132 124.5552 117.8733 117.571 109.3417 111.8045 111.6269 108.0117 108.1405 107.7799 120.9051 114.9896 124.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 35 35 12 31 4 4 4 31 31 31 3 3 7 7 7 11 11 11 16 16 16 6 6 6 11 11 11 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 4 4 4 15 15 15 4 4 14 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 4 4 12 12 12 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 2 13 13 13 11 29 30 11 29 30 14 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 12 27 28 12 27 28 12 27 28 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 3 29 30 3 29 30 3 29 30 32 33 34 32 33 34 1 2 1 -0.1271 180.0167 -173.8913 -5.238 96.5535 -141.4513 -25.3653 -72.3872 49.608 165.694 0.6 -179.1203 54.4444 -66.4478 176.8007 178.0879 57.1957 -59.5557 -62.583 176.5248 59.7733 -54.7973 -177.569 66.1496 -179.949 57.2794 -59.002 62.3427 -60.4289 -176.7103 64.1239 -58.1387 -174.5766 -172.312 65.4254 -51.0125 -54.9683 -177.2309 66.3311 -55.3794 -178.0251 65.2554 65.1217 -57.5239 -174.2434 -178.3691 58.9853 -57.7342 55.6864 -64.8695 178.2053 178.2245 57.6686 -59.2566 -64.9567 174.4874 57.5622 55.1072 177.665 -65.2402 177.5204 -59.9218 57.173 -65.5853 56.9726 174.0673 -55.0792 -177.5988 65.278 65.5461 -56.9734 -174.0966 -177.4602 60.0203 -57.1029 172.8543 51.5214 -67.9926 -64.1684 174.4987 54.9847 51.5714 -69.7615 170.7245 179.5056 59.9422 -60.8824 -0.7733 -120.3367 118.8387 0.0071 -179.8438 -179.7331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297637 0.000000 4.244839 4.331272 0.000000 3.061763 3.119871 1.346439 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2.503212 3.092082 3.092610 2.502664 1.780726 0.000000 5.063849 6.283089 2.796669 3.201930 2.191002 2.821812 2.831694 4.249824 4.258421 4.612040 1.108333 2.173219 4.243841 4.998982 5.162536 3.096091 2.576608 3.174493 3.171216 2.590719 4.919095 4.819815 4.826850 4.931062 5.714854 4.531452 0.000000 6.100652 6.853475 2.701666 3.699811 2.175642 3.526942 2.694330 4.739761 4.157183 4.996321 1.110756 2.175167 4.587022 4.834968 5.834686 2.530448 3.778640 3.868310 2.442388 2.986126 5.652067 4.968781 4.390670 4.804195 6.013541 5.230712 1.780438 0.000000 5.763579 6.757107 2.104127 3.249113 2.787283 3.442886 4.190506 4.651584 5.229601 5.604217 2.187792 1.108371 4.371377 4.814454 5.629931 2.518739 4.065993 3.012980 4.327888 4.741761 5.354388 4.535452 5.149035 6.199201 6.502518 6.077364 3.091734 2.574531 0.000000 4.481134 5.969203 2.068060 2.475738 2.930900 2.920429 4.368530 4.367548 5.445607 5.436891 2.198934 1.101709 3.803333 4.774029 4.728386 3.242796 3.130606 2.315530 4.829001 4.559184 4.798623 4.605857 5.677079 6.411399 6.412678 5.633804 2.490512 3.096272 1.789492 0.000000 4.689061 4.911854 1.030106 2.082996 4.332190 5.235020 5.330767 6.647599 6.722578 7.330291 2.946352 2.165200 2.552807 2.485637 4.017310 4.417210 5.461558 4.998402 5.147982 5.560842 7.366553 6.749782 6.825583 7.481480 8.345614 7.570527 3.352513 2.730379 2.466170 2.993258 0.000000 3.967971 2.398439 3.915586 3.393448 7.598459 8.298292 8.421788 9.820859 9.924737 10.460223 6.067351 5.377996 2.146914 1.100238 2.574997 7.901941 8.187998 8.019167 8.215405 8.322326 10.391204 10.099239 10.203323 10.557898 11.538181 10.458660 5.932210 5.854399 5.903672 5.768122 3.583364 0.000000 4.471526 3.667938 2.891525 2.887670 6.184384 7.101010 6.869381 8.573819 8.381896 9.070423 4.662575 4.248767 2.185378 1.109982 3.306461 6.468782 7.066190 6.982940 6.551514 6.828567 9.267947 8.829444 8.634070 8.962154 10.137384 9.120776 4.628032 4.252991 4.761811 4.899183 2.315457 1.788247 0.000000 4.459801 3.654714 2.893099 2.890198 6.675392 7.439717 7.662166 8.898188 9.084045 9.650740 5.243981 4.310761 2.182679 1.109352 3.294830 6.762138 7.556296 7.064574 7.440089 7.788029 9.521445 9.006121 9.196258 9.816351 10.678748 9.825662 5.424294 5.023245 4.564649 4.818314 2.373626 1.789194 1.792970 0.000000 0.995265 2.348010 5.026198 3.675523 7.802009 7.674302 8.757535 9.134606 10.063887 9.956265 6.562921 5.868480 3.255354 4.496280 1.943577 8.451031 7.150436 7.247536 9.095534 8.346977 9.246348 9.710316 10.623697 10.769236 10.997708 9.649427 5.956362 7.050478 6.752342 5.433308 5.637417 4.446032 5.193228 5.179054 0.000000 1.4935723 0.1737663 0.1654527 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= 182 182 182 182 182 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7337 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.771142338099 -689.792540327585 -0.021397989486 -690.048764319610 -0.256223992025 -689.681469098211 0.367295221399 -690.124877854149 -0.443408755938 -690.163250262455 -0.038372408307 -690.165307551190 -0.002057288734 -690.165388715990 -0.000081164800 -690.165406550819 -0.000017834829 -690.165687699081 -0.000281148263 -690.165688090818 -0.000000391737 -690.165688074581 0.000000016237 -690.165688145602 -0.000000071022 -690.165688148528 -0.000000002926 -690.165688149407 -0.000000000879 -690.165688149509 -0.000000000102 -690.165688149505 0.000000000004 -690.165688150 17 6.879085152409e+02 -3.572237094051e+03 1.212944683825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46505776e-01 -4.96652371e-01 5.31070727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 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 -0.006962367 0.022982155 0.028358881 -0.041072039 0.002708613 -0.044026963 0.032457002 -0.025658599 0.001926775 -0.022194092 0.036340727 -0.000104231 -0.000831632 -0.002081128 0.006614452 0.004366917 0.004234486 -0.004495840 0.001141991 0.000495515 -0.002713824 0.002759443 0.002515328 0.003085352 0.003607737 -0.002698216 0.001006862 0.004592067 0.002198828 -0.000929505 -0.001782106 0.002203425 -0.003100867 -0.001656475 0.000708551 0.002439735 -0.020995266 0.003083171 0.001799168 -0.001704914 0.004262010 -0.004262087 0.050511568 -0.027780530 0.013413415 0.000623807 0.001797898 -0.008649957 -0.001750955 -0.002473632 0.007719823 -0.008152011 0.002853656 -0.001273031 -0.002452872 -0.007060051 -0.003012191 -0.001659051 -0.001084993 0.007955704 0.000805464 0.007346408 0.002499689 0.000322165 0.001664624 -0.007872425 0.000905981 0.000867718 -0.008055333 0.006116788 -0.005022423 0.000933110 0.007353836 0.002890269 -0.000737236 0.000137550 -0.000970701 0.008106034 -0.001287202 0.000054188 0.006123306 -0.000877549 -0.008211522 -0.003170492 0.003930636 0.004012998 -0.011040312 -0.000562879 0.004161578 0.001871750 0.002720545 -0.017783130 0.006465035 -0.005014403 -0.001885108 0.001071763 0.007980243 -0.002267715 0.004444328 0.000736728 -0.011688557 -0.000989752 -0.012114654 0.009284156 -0.001401139 0.050511568 0.011808514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.205622315833 -690.205719678670 -0.000097362837 -690.205719358966 0.000000319704 -690.205740235056 -0.000020876090 -690.205735271840 0.000004963216 -690.205740686356 -0.000005414516 -690.205740761723 -0.000000075367 -690.205740844388 -0.000000082665 -690.205740845445 -0.000000001057 -690.205740845697 -0.000000000252 -690.205740845689 0.000000000009 -690.205740846 11 6.867785739189e+02 -3.555708258228e+03 1.205346201513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13239 0.85935 0.95717 0.88991 1.19002 1.05034 1.19830 0.41087 0.28759 0.43277 1.13253 0.85918 0.97372 0.85936 1.04334 1.23524 1.09547 0.24555 0.44320 0.39195 1.15919 0.83120 0.83090 0.70428 0.97438 0.99273 1.11029 0.15680 0.19875 0.35712 1.15992 0.83008 0.90521 0.77299 0.92395 1.09330 0.84339 0.03345 0.21887 0.15979 1.17434 0.81415 0.72277 0.55412 0.85506 0.86286 0.89024 -0.01038 -0.00257 0.09618 1.17430 0.81422 0.72194 0.63845 0.87632 0.86754 0.91215 0.10653 0.11221 0.22576 1.17431 0.81420 0.72225 0.63651 0.86221 0.89879 0.89165 0.07064 0.19171 0.18432 1.17430 0.81425 0.72239 0.62987 0.85432 0.90470 0.89331 0.06625 0.17179 0.17184 1.17430 0.81425 0.72261 0.62695 0.87087 0.86976 0.91197 0.11381 0.09672 0.20038 1.17431 0.81428 0.72370 0.62089 0.89901 0.85749 0.89497 0.15558 0.07190 0.17136 1.17432 0.81415 0.72508 0.64144 0.86284 0.89998 0.89251 0.06922 0.17234 0.17347 1.17432 0.81419 0.73452 0.62786 0.77705 0.93579 0.92128 0.03077 0.20469 0.16182 1.17428 0.81431 0.75834 0.35112 0.84790 0.88222 0.86762 0.00117 0.11988 0.16957 1.17417 0.81437 0.72138 0.71262 0.94650 0.87356 0.92011 0.27196 0.14891 0.21043 1.17464 0.81396 0.80623 0.23403 0.85794 0.79422 0.79010 0.11751 0.10606 0.16879 0.51508 0.30012 0.51219 0.29284 0.51726 0.27521 0.51528 0.28933 0.51262 0.29147 0.51484 0.28472 0.51332 0.29722 0.51349 0.29493 0.51497 0.28634 0.51527 0.28428 0.51315 0.29671 0.51156 0.26106 0.51315 0.30205 0.51350 0.27778 0.51195 0.23365 0.49528 0.21130 0.50217 0.20399 0.50582 0.27179 0.50540 0.26588 0.47624 0.14951 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 O O N N 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 -0.408704 -0.279540 -0.315644 0.059033 0.043227 -0.449426 -0.446586 -0.403013 -0.401615 -0.383477 -0.425346 -0.382278 0.013580 -0.794024 0.136527 0.184798 0.194972 0.207532 0.195383 0.195903 0.200446 0.189455 0.191584 0.198691 0.200458 0.190143 0.227380 0.184798 0.208723 0.254395 0.293419 0.293839 0.222394 0.228715 0.374257 0.00000 1.58824852e+00 -6.63378233e-01 -7.80571538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0369 -1.6861 -1.9840 4.8038 -111.0227 -86.6215 -90.4880 -0.0224 5.6068 4.7433 -14.9787 9.4226 5.5561 -0.0224 5.6068 4.7433 85.8301 10.1133 -51.2226 -40.6448 26.5794 -49.9814 -16.0507 10.8848 -12.6708 -20.1942 -8245.2285 -704.8630 -445.2181 -319.9868 454.0227 -191.0888 -16.3075 230.0050 -10.8629 -1242.0590 -1316.0511 -177.7189 90.6449 41.2297 -102.5621 0 -690.2057408 6.653E-9 3.324E-5 -11.1362745,7.0054635,4.130811,-0.0166852,4.1685336,3.5265502 C01 [X(C11H20N2O2)] 1.5882485 -0.6633782 -0.7805715 @ 0.000026816 0.000124884 0.000040983 -0.000024149 0.000081494 0.000031995 -0.000036366 -0.000014640 -0.000052205 0.000079570 -0.000001648 0.000015653 -0.000035417 -0.000032407 0.000048283 0.000022717 0.000033514 -0.000027666 0.000011615 0.000009277 -0.000032218 0.000010969 0.000004820 0.000004729 -0.000013870 -0.000055601 0.000031208 0.000013365 -0.000003584 -0.000010261 0.000031212 -0.000027529 -0.000077159 0.000012820 -0.000007595 0.000000019 -0.000084977 0.000008262 -0.000005330 0.000007861 -0.000069543 0.000000537 0.000015488 -0.000156004 -0.000078318 0.000005918 0.000005012 0.000012142 0.000012435 -0.000020021 -0.000011779 -0.000018397 -0.000011709 0.000002702 -0.000010462 0.000001170 0.000007013 0.000013263 -0.000007147 0.000002493 0.000018774 -0.000018926 -0.000007905 0.000006352 -0.000007408 -0.000009214 -0.000003226 -0.000004969 0.000007688 0.000009561 -0.000006877 0.000001863 -0.000007786 -0.000006057 -0.000003716 0.000005928 0.000002187 0.000005959 -0.000012718 0.000014822 0.000022769 -0.000018339 0.000011611 0.000008409 0.000016372 -0.000008849 0.000023580 -0.000040660 0.000016307 0.000009453 -0.000001622 0.000034308 0.000024827 0.000013209 0.000027525 0.000011046 -0.000007005 0.000012984 -0.000011474 0.000000317 0.000015652 -0.000007540 -0.000019570 0.000056685 0.000021436 192.1298999999999 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000129685 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16302.inp" -scrdir="/scratch/" chk=000129685-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 000129685 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 16 16 14 14 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 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 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 2 2 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 (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| 0.000369 0.000086 0.076880 0.029161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.3777359001 190 440 190 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 35 35 35 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 0 192.1298999999999 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321744 0.000000 4.040555 4.727363 0.000000 2.691128 3.581995 1.350785 0.000000 6.871062 8.183617 3.898603 4.743368 0.000000 6.810379 8.484586 4.548907 5.100277 1.552695 0.000000 7.868218 9.071747 5.046690 5.850201 1.552303 2.544980 0.000000 8.298091 10.026132 6.024050 6.635178 2.570006 1.547793 2.975787 0.000000 9.188091 10.528297 6.408531 7.228502 2.572793 2.984432 1.546001 2.549407 0.000000 9.134224 10.753717 6.817431 7.460170 3.010835 2.559080 2.552114 1.546910 1.546997 0.000000 5.610640 6.718147 2.515615 3.349136 1.549156 2.584432 2.544307 3.958036 3.933203 4.442381 0.000000 4.879015 5.999312 1.469593 2.425510 2.597091 3.164791 3.946869 4.593361 5.164476 5.468483 1.548169 0.000000 2.425818 2.420316 2.313064 1.334283 5.939096 6.395115 6.924588 7.935894 8.368854 8.689645 4.460990 3.648732 0.000000 3.806751 2.898357 2.848313 2.523466 6.553614 7.288826 7.426853 8.796417 8.910471 9.455099 5.037639 4.313067 1.514830 0.000000 1.403077 1.264601 3.651864 2.405784 7.009985 7.246857 7.965895 8.784670 9.387603 9.556413 5.585877 4.827333 1.473009 2.555390 0.000000 7.487929 8.694558 4.121043 5.162901 1.114644 2.169823 2.167078 2.809326 2.808678 3.376223 2.172140 2.789190 6.347534 6.817881 7.531514 0.000000 6.354758 8.132241 4.696680 4.990924 2.179345 1.110934 2.822926 2.183826 3.397866 2.841148 2.796082 3.498786 6.232518 7.249925 6.913077 3.085283 0.000000 6.381013 8.126200 4.221544 4.714786 2.201415 1.107543 3.513680 2.182783 3.990084 3.512944 2.843068 2.833775 6.047077 7.010875 6.866753 2.509901 1.779430 0.000000 8.188427 9.129222 5.080233 6.006348 2.190695 3.508093 1.108755 3.984629 2.190471 3.514220 2.761027 4.174021 6.955162 7.233450 8.098740 2.498435 3.831248 4.360920 0.000000 7.520776 8.769906 5.201773 5.786355 2.179290 2.820582 1.110916 3.385030 2.180638 2.829627 2.760336 4.247732 6.798850 7.398314 7.694931 3.083548 2.643697 3.836069 1.780478 0.000000 8.474729 10.370780 6.641673 7.093413 3.525873 2.188098 3.980584 1.107368 3.512382 2.192520 4.765080 5.238394 8.406766 9.398232 9.117814 3.818044 2.503239 2.512755 5.032148 4.210255 0.000000 8.833894 10.476772 6.209823 6.972897 2.850633 2.181090 3.390421 1.110228 2.829087 2.179037 4.287883 4.742253 8.280315 9.037566 9.233797 2.635054 3.096171 2.495191 4.221958 4.069983 1.779370 0.000000 9.707609 10.977036 6.597660 7.561598 2.852547 3.397149 2.180660 2.829835 1.110137 2.180004 4.263054 5.318482 8.712125 9.152080 9.831609 2.633605 4.079931 4.224801 2.505111 3.094626 3.840342 2.656832 0.000000 9.920187 11.188411 7.230199 8.022969 3.529000 3.989488 2.188747 3.512425 1.107430 2.192682 4.729258 6.079659 9.095558 9.579509 10.092061 3.817175 4.224426 5.038140 2.526025 2.502558 4.358129 3.839723 1.779862 0.000000 10.184404 11.840439 7.848545 8.519719 4.015979 3.519382 3.514341 2.192170 2.193091 1.107335 5.497855 6.465999 9.764754 10.521657 10.634540 4.199466 3.850453 4.351989 4.358130 3.840678 2.536298 2.500211 2.502416 2.538091 0.000000 8.890906 10.568804 6.997918 7.472905 3.419703 2.838880 2.831120 2.180070 2.179930 1.110034 4.631167 5.744138 8.658654 9.509423 9.396548 4.062011 2.669909 3.840553 3.839087 2.655789 2.503212 3.092082 3.092609 2.502664 1.780725 0.000000 5.063850 6.283089 2.796669 3.201931 2.191001 2.821811 2.831693 4.249824 4.258421 4.612039 1.108333 2.173219 4.243842 4.998982 5.162536 3.096091 2.576608 3.174492 3.171216 2.590719 4.919094 4.819815 4.826850 4.931062 5.714853 4.531451 0.000000 6.100652 6.853474 2.701666 3.699811 2.175642 3.526942 2.694330 4.739762 4.157183 4.996321 1.110756 2.175168 4.587021 4.834968 5.834686 2.530448 3.778640 3.868311 2.442389 2.986126 5.652067 4.968782 4.390670 4.804195 6.013541 5.230712 1.780437 0.000000 5.763580 6.757107 2.104128 3.249114 2.787282 3.442886 4.190506 4.651584 5.229601 5.604217 2.187792 1.108371 4.371377 4.814454 5.629932 2.518739 4.065993 3.012981 4.327889 4.741761 5.354388 4.535452 5.149034 6.199201 6.502517 6.077364 3.091733 2.574531 0.000000 4.481134 5.969203 2.068060 2.475738 2.930900 2.920429 4.368530 4.367548 5.445607 5.436891 2.198934 1.101709 3.803333 4.774028 4.728386 3.242796 3.130606 2.315531 4.829002 4.559184 4.798623 4.605857 5.677079 6.411400 6.412678 5.633805 2.490513 3.096272 1.789492 0.000000 4.689061 4.911854 1.030106 2.082996 4.332189 5.235020 5.330767 6.647600 6.722578 7.330291 2.946352 2.165200 2.552806 2.485636 4.017310 4.417210 5.461558 4.998402 5.147982 5.560842 7.366553 6.749781 6.825583 7.481480 8.345614 7.570526 3.352513 2.730379 2.466170 2.993258 0.000000 3.967971 2.398439 3.915585 3.393448 7.598458 8.298292 8.421787 9.820859 9.924737 10.460223 6.067351 5.377995 2.146914 1.100238 2.574996 7.901941 8.187998 8.019167 8.215405 8.322326 10.391204 10.099239 10.203323 10.557898 11.538181 10.458660 5.932210 5.854398 5.903672 5.768121 3.583363 0.000000 4.471527 3.667938 2.891524 2.887670 6.184384 7.101009 6.869381 8.573820 8.381897 9.070423 4.662574 4.248767 2.185377 1.109981 3.306461 6.468782 7.066190 6.982940 6.551515 6.828567 9.267946 8.829443 8.634070 8.962154 10.137383 9.120775 4.628032 4.252990 4.761810 4.899183 2.315456 1.788247 0.000000 4.459802 3.654714 2.893098 2.890197 6.675392 7.439716 7.662166 8.898188 9.084045 9.650739 5.243980 4.310761 2.182678 1.109351 3.294830 6.762138 7.556296 7.064573 7.440090 7.788029 9.521445 9.006120 9.196258 9.816351 10.678747 9.825662 5.424294 5.023245 4.564649 4.818313 2.373626 1.789193 1.792969 0.000000 0.995265 2.348010 5.026197 3.675523 7.802009 7.674302 8.757535 9.134606 10.063888 9.956265 6.562921 5.868480 3.255355 4.496280 1.943577 8.451031 7.150437 7.247536 9.095535 8.346977 9.246348 9.710316 10.623698 10.769236 10.997708 9.649427 5.956363 7.050478 6.752343 5.433308 5.637417 4.446032 5.193228 5.179054 0.000000 C11H20N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,10,8,9,6,7,11,12,13,5,15,3,4,1,2/E:(3,4)(5,6)/CRV:9.3,11.3,13.2,15.1/rA:35OO1NN2CCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s5;s3s11;s4;s13;s1s2s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4935721 0.1737663 0.1654527 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= 8515 NPrTT= 42570 LenC2= 7337 LenP2D= 23787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.73D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.820171853937 -689.758004925369 0.062166928568 -690.000599276025 -0.242594350656 -689.278625826642 0.721973449383 -690.154014450512 -0.875388623871 -690.201938611786 -0.047924161274 -690.204879866843 -0.002941255057 -690.205415425943 -0.000535559100 -690.205507918398 -0.000092492454 -690.205522262695 -0.000014344297 -690.205740942049 -0.000218679354 -690.205740566811 0.000000375238 -690.205741196976 -0.000000630165 -690.205741277344 -0.000000080368 -690.205741338831 -0.000000061487 -690.205741343394 -0.000000004563 -690.205741343823 -0.000000000430 -690.205741343850 -0.000000000027 -690.205741343858 -0.000000000008 -690.205741344 19 6.867785756218e+02 -3.555708311855e+03 1.205346258989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123677. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 4.46D+02 1.79D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 3.21D+02 4.22D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 4.44D-01 8.68D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 1.80D-04 1.57D-03. 49 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.36D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 2.65D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 5.73D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.540 7.686 132.454 -16.043 -2.159 107.016 361.631 21.792 224.583 -60.799 -13.204 188.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.500S Wed Jul 5 07:47:09 2017 -18.78866 -18.74458 -14.05771 -14.04598 -10.01857 -9.93943 -9.93900 -9.90402 -9.90005 -9.89953 -9.89095 -9.89037 -9.89015 -9.88997 -9.88882 -0.99535 -0.94447 -0.91159 -0.78383 -0.75506 -0.70403 -0.67186 -0.66648 -0.64154 -0.60375 -0.57170 -0.54452 -0.53646 -0.52099 -0.49439 -0.48716 -0.44067 -0.42059 -0.40965 -0.40753 -0.39636 -0.38970 -0.38595 -0.38479 -0.38109 -0.36223 -0.35989 -0.34846 -0.33518 -0.32978 -0.32574 -0.31673 -0.31258 -0.30409 -0.29662 -0.28848 -0.27230 -0.26041 -0.25508 -0.25343 -0.23716 -0.21295 -0.19428 -0.07684 0.03358 0.04064 0.05613 0.08339 0.08778 0.09410 0.09596 0.10558 0.10868 0.11432 0.12227 0.12853 0.13704 0.14359 0.14606 0.15345 0.15870 0.16684 0.17296 0.17446 0.17809 0.17917 0.18687 0.19437 0.19729 0.20117 0.20998 0.21239 0.21662 0.22381 0.22545 0.24226 0.24563 0.25209 0.25543 0.26205 0.27368 0.28145 0.30092 0.31057 0.31512 0.32866 0.33046 0.33735 0.34231 0.35060 0.35633 0.36699 0.37123 0.37981 0.38249 0.38825 0.40354 0.42517 0.44071 0.44360 0.45019 0.46086 0.47200 0.48018 0.48824 0.49585 0.51944 0.53077 0.53734 0.53894 0.57522 0.58320 0.58952 0.62446 0.64216 0.66915 0.69826 0.70411 0.73462 0.74476 0.77085 0.77903 0.80249 0.81554 0.82396 0.84245 0.86605 0.88986 0.90469 0.94543 0.95273 0.96012 0.96646 1.00382 1.00663 1.01575 1.04611 1.05451 1.06393 1.07208 1.10550 1.11162 1.12656 1.13393 1.14874 1.16277 1.17256 1.17654 1.19099 1.19679 1.24360 1.28731 1.30756 1.35054 1.42164 1.43776 1.47633 1.52996 1.60668 1.72024 22.34310 22.45264 22.54860 22.57423 22.60072 22.60867 22.64012 22.66579 22.67195 22.68544 22.69130 31.41672 31.52426 41.47681 41.55495 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 O O N N 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 -0.408702 -0.279545 -0.315676 0.059070 0.043200 -0.449196 -0.446638 -0.403116 -0.401674 -0.383346 -0.425486 -0.382230 0.013582 -0.794080 0.136528 0.184811 0.194902 0.207477 0.195384 0.195916 0.200465 0.189490 0.191598 0.198691 0.200424 0.190119 0.227403 0.184848 0.208715 0.254402 0.293419 0.293843 0.222404 0.228736 0.374263 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 N N C C C C C C C C C C C -0.034439 -0.279545 -0.022257 0.059070 0.228011 -0.046816 -0.055339 -0.013160 -0.011384 0.007197 -0.013236 0.080887 0.013582 -0.049097 0.136528 0.00000 -1.61602833e+00 -9.05921025e-01 3.73053082e-01 2.11539796e+02 7.68583307e+00 1.32453532e+02 -1.60433872e+01 -2.15858865e+00 1.07015528e+02 -3.9220 -0.0008 -0.0006 0.0003 5.1061 12.8595 19.0165 33.7283 39.6241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9007 30.9911 39.5920 71.4418 83.5966 119.8238 149.5810 168.3294 178.5614 195.0385 222.1187 261.2821 295.5819 319.0576 353.9231 383.9182 404.9876 412.9171 433.6858 439.8221 481.1759 515.6978 556.7360 566.9611 605.8736 626.6274 715.1865 748.3329 777.6169 785.3628 794.0795 841.7909 864.7311 889.1718 911.3905 945.7018 960.2503 992.9812 1019.1638 1036.3585 1036.6009 1048.4697 1053.5260 1057.5779 1088.9600 1096.8339 1114.8072 1153.9265 1184.6814 1191.2866 1220.1892 1230.2509 1249.8081 1257.2809 1267.1028 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