Gaussian 09 GINC-KIMIK2023 CBGUSER 000169822 EM64L-G09RevD.01 7-Sep-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4935.inp" -scrdir="/scratch/" chk=000169822.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 000169822 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 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 16 36 16 6 13 25 7 13 26 7 8 17 12 18 9 19 20 10 21 22 11 23 24 14 27 28 29 30 31 15 16 32 33 34 35 1.2233 1.3582 0.9809 1.2241 1.449 1.4031 1.0151 1.4489 1.403 1.0151 1.5398 1.5207 1.0956 1.5245 1.0951 1.5302 1.0973 1.098 1.5323 1.0968 1.0974 1.5353 1.0974 1.0964 1.5383 1.0978 1.0976 1.0958 1.0955 1.0947 1.5273 1.5194 1.097 1.0948 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 16 6 6 13 7 7 13 4 4 4 7 7 8 5 5 5 6 6 12 6 6 6 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 14 14 27 7 7 7 29 29 30 1 1 4 11 11 11 15 15 16 14 14 14 33 33 34 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 36 13 25 25 13 26 26 7 8 17 8 17 17 6 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 14 27 28 27 28 28 29 30 31 30 31 31 4 5 5 15 16 32 16 32 32 33 34 35 34 35 35 3 14 14 111.862 111.705 124.5068 123.6674 111.7013 124.3042 123.8155 103.6023 110.2269 108.4398 111.8646 112.3255 110.1469 103.6156 110.2201 108.5206 111.8531 112.8731 109.5635 113.4891 109.047 110.3639 108.4493 108.6245 106.6233 115.6433 109.298 108.9227 107.7879 108.423 106.372 115.8961 108.3642 108.0835 108.6095 109.216 106.2509 114.9417 108.4776 108.1693 109.8053 108.7359 106.3595 111.6518 110.5978 110.7053 107.3764 108.2369 108.133 126.5629 126.5668 106.8703 110.4729 111.7351 108.3343 108.3602 109.5648 108.3335 110.9218 111.3212 110.8565 108.2283 107.9369 107.4286 122.8493 112.25 124.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 36 36 13 13 13 25 25 25 6 6 25 25 13 13 13 26 26 26 7 7 26 26 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 5 5 5 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 27 27 27 28 28 28 11 11 11 16 16 16 32 32 32 11 11 15 15 32 32 2 2 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 14 7 8 17 7 8 17 1 5 1 5 6 12 18 6 12 18 1 4 1 4 5 12 18 5 12 18 5 12 18 9 19 20 9 19 20 9 19 20 29 30 31 29 30 31 29 30 31 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 27 28 14 27 28 14 27 28 15 16 32 15 16 32 15 16 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 0.5261 179.1453 -13.3175 106.5172 -132.8332 170.5613 -69.604 51.0456 -174.489 5.5275 1.6706 -178.3129 -13.3059 106.5194 -133.499 171.405 -68.7697 51.2119 -174.4773 5.5062 0.8389 -179.1775 15.4611 -103.2434 132.6487 -103.2494 138.0461 13.9382 132.28 13.5755 -110.5324 64.9336 -174.0633 -57.2573 179.637 -59.3599 57.4461 -54.6865 66.3166 -176.8774 -58.3736 61.1287 -179.0372 56.3352 175.8374 -64.3285 -177.7232 -58.2209 61.6131 178.1322 -60.0556 55.7778 56.7938 178.606 -65.5606 -58.7166 63.0956 178.9289 177.5055 -60.155 54.5898 54.8894 177.2289 -68.0263 -59.8748 62.4646 177.2094 176.95 -59.7246 55.2505 54.7404 178.0658 -66.9591 -60.7315 62.5938 177.569 -176.3813 62.9018 -56.3625 61.0037 -59.7132 -178.9775 -54.9899 -175.7068 65.029 59.4218 -61.1557 179.3212 -177.868 61.5545 -57.9685 -59.8548 179.5677 60.0446 -148.6714 29.9144 89.3882 -92.026 -29.4067 149.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7958 LenP2D= 25666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.32D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00254 0.00276 0.00290 0.00331 0.00366 0.00404 0.00441 0.00488 0.00638 0.01360 0.01503 0.02243 0.03187 0.03389 0.03508 0.03511 0.03531 0.03825 0.04024 0.04244 0.04361 0.04730 0.04761 0.04790 0.04813 0.04840 0.04875 0.05504 0.05550 0.05622 0.05662 0.05726 0.05939 0.06105 0.06624 0.08301 0.08358 0.08458 0.08503 0.11208 0.12174 0.12199 0.12290 0.12352 0.14118 0.14618 0.15544 0.15664 0.15949 0.16002 0.16012 0.16033 0.16055 0.16138 0.16870 0.17736 0.17879 0.21510 0.21934 0.21995 0.22126 0.23381 0.24296 0.24999 0.25206 0.27732 0.28730 0.28969 0.29237 0.29437 0.29851 0.30126 0.30439 0.30999 0.33783 0.33917 0.33939 0.33973 0.33980 0.34009 0.34013 0.34020 0.34094 0.34131 0.34146 0.34168 0.34182 0.34213 0.34250 0.34283 0.34372 0.35104 0.38094 0.42406 0.43989 0.45129 0.46023 0.49143 0.51130 0.86634 0.92347 RFO step: Lambda=-8.82148688D-08. 1 2 0.00098822 0.00000054 0.00000266 0.00000265 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.38352 2.65653 1.88240 2.36414 2.78772 2.64947 1.92134 2.78917 2.65100 1.92252 2.98231 2.92706 2.09550 2.91834 2.09226 2.91899 2.09825 2.09438 2.92017 2.09653 2.09965 2.91976 2.09835 2.09338 2.92209 2.09284 2.09508 2.08777 2.08953 2.09034 2.94174 2.88024 2.09221 2.08715 2.08829 2.08528 1.90389 1.97942 2.17002 2.10307 1.97565 2.16221 2.09936 1.77567 1.98106 1.92584 1.96934 1.91056 1.89850 1.77734 1.96773 1.92760 1.97003 1.90677 1.91065 1.98197 1.88524 1.89954 1.90500 1.91974 1.86872 1.96933 1.91440 1.90943 1.89556 1.90956 1.86247 1.96594 1.90727 1.90226 1.91171 1.90848 1.86545 1.98811 1.90837 1.91014 1.89772 1.88639 1.86939 1.92577 1.93903 1.92988 1.88929 1.89511 1.88337 2.22011 2.21937 1.84370 1.95342 1.93890 1.92012 1.89270 1.88610 1.86986 1.91282 1.93235 1.94242 1.88747 1.89167 1.89581 2.12017 1.94127 2.22128 0.01553 -3.09569 -0.29551 1.82520 -2.32197 3.10973 -1.05275 1.08326 -3.02580 0.11699 -0.13663 3.00616 -0.30827 1.80759 -2.33199 -3.12814 -1.01229 1.13132 -3.00289 0.13751 -0.17015 2.97025 0.33883 -1.77542 2.37771 -1.78998 2.37895 0.24889 2.37643 0.26218 -1.86788 1.13137 -3.03639 -1.01324 3.13988 -1.02788 0.99527 -1.01971 1.09572 3.11886 -1.02846 1.06706 -3.12532 0.97379 3.06932 -1.12307 3.10167 -1.08599 1.00480 3.09270 -1.07475 0.96261 0.98838 3.10412 -1.14171 -1.05702 1.05872 3.09607 -3.13033 -1.00132 1.03149 1.02646 -3.12772 -1.09491 -1.00031 1.12870 -3.12168 3.12719 -1.02907 1.01357 1.00069 3.12762 -1.11292 -1.03816 1.08877 3.13141 -2.99482 1.16985 -0.89770 1.15556 -0.96296 -3.03050 -0.86803 -2.98655 1.22909 1.05071 -1.02993 -3.14032 -3.08753 1.11502 -0.99538 -1.06618 3.13637 1.02597 -2.72570 0.44845 1.40378 -1.70526 -0.62808 2.54607 -0.00008 0.00016 0.00000 -0.00014 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 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 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00020 -0.00001 -0.00011 -0.00012 -0.00004 -0.00003 -0.00011 -0.00009 -0.00004 0.00008 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00004 -0.00004 0.00001 -0.00006 -0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00003 0.00004 -0.00010 -0.00004 -0.00003 -0.00004 -0.00002 -0.00010 0.00008 0.00017 -0.00001 0.00009 0.00023 0.00006 0.00001 0.00001 0.00008 -0.00009 -0.00004 0.00002 0.00002 0.00001 0.00005 -0.00007 0.00000 0.00000 0.00002 0.00007 0.00000 -0.00003 -0.00007 0.00001 0.00006 -0.00005 0.00003 -0.00003 -0.00005 0.00004 0.00014 -0.00001 -0.00007 -0.00001 -0.00001 -0.00004 -0.00010 -0.00001 0.00000 -0.00001 0.00012 0.00001 0.00002 0.00005 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0.00120 0.00127 0.00125 0.00120 0.00118 -0.00007 0.00024 0.00002 -0.00008 0.00002 0.00012 0.00003 0.00003 0.00009 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00005 0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00004 0.00006 0.00002 0.00001 0.00005 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00010 -0.00007 -0.00005 -0.00009 -0.00008 -0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00004 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00011 0.00002 0.00000 0.00008 0.00004 -0.00002 0.00000 0.00004 0.00002 -0.00004 0.00003 -0.00006 -0.00006 -0.00003 0.00012 -0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00008 0.00002 0.00002 0.00011 -0.00007 0.00000 -0.00002 0.00006 0.00001 -0.00004 -0.00002 0.00004 -0.00016 0.00012 0.00015 0.00009 -0.00061 -0.00061 -0.00061 0.00030 0.00030 0.00030 0.00013 0.00035 -0.00074 -0.00053 -0.00046 -0.00046 -0.00048 0.00017 0.00016 0.00014 0.00031 0.00010 -0.00030 -0.00052 0.00062 0.00064 0.00061 0.00060 0.00063 0.00060 0.00059 0.00061 0.00058 -0.00019 -0.00022 -0.00023 -0.00022 -0.00025 -0.00026 -0.00019 -0.00021 -0.00023 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00026 -0.00022 -0.00024 -0.00020 -0.00016 -0.00018 -0.00022 -0.00019 -0.00021 -0.00009 -0.00010 -0.00013 -0.00009 -0.00011 -0.00014 -0.00013 -0.00015 -0.00018 0.00024 0.00009 0.00014 0.00021 0.00006 0.00011 0.00028 0.00013 0.00018 -0.00108 -0.00106 -0.00093 -0.00096 -0.00093 -0.00080 -0.00094 -0.00092 -0.00079 0.00046 0.00045 0.00044 0.00038 0.00038 0.00037 0.00036 0.00035 0.00035 -0.00014 -0.00021 -0.00011 -0.00018 -0.00021 -0.00027 -0.00006 0.00044 0.00001 -0.00019 -0.00010 0.00007 0.00000 -0.00008 0.00000 -0.00001 0.00007 -0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00008 -0.00005 -0.00002 -0.00001 0.00001 -0.00011 0.00000 0.00011 -0.00004 0.00002 0.00015 0.00005 -0.00003 0.00004 0.00006 -0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00004 -0.00001 0.00006 0.00000 0.00000 -0.00004 -0.00006 0.00003 -0.00005 -0.00004 0.00002 0.00004 0.00000 0.00002 0.00014 0.00003 -0.00005 -0.00005 0.00002 -0.00010 -0.00017 -0.00004 0.00012 -0.00007 0.00016 0.00001 0.00001 0.00002 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00014 0.00001 0.00005 0.00014 -0.00003 -0.00002 -0.00002 0.00003 0.00006 -0.00002 -0.00002 -0.00001 -0.00015 0.00016 0.00013 0.00005 -0.00019 -0.00028 -0.00019 -0.00046 -0.00054 -0.00045 0.00004 0.00021 0.00031 0.00048 0.00000 -0.00007 -0.00005 -0.00078 -0.00085 -0.00083 0.00005 -0.00012 0.00082 0.00065 0.00011 0.00015 0.00017 0.00012 0.00016 0.00018 0.00016 0.00020 0.00022 -0.00057 -0.00058 -0.00054 -0.00063 -0.00063 -0.00059 -0.00068 -0.00069 -0.00065 -0.00019 -0.00024 -0.00022 -0.00025 -0.00029 -0.00027 -0.00024 -0.00029 -0.00027 -0.00035 -0.00035 -0.00033 -0.00036 -0.00036 -0.00035 -0.00034 -0.00034 -0.00033 0.00045 0.00051 0.00037 0.00050 0.00055 0.00042 0.00045 0.00050 0.00037 0.00082 0.00059 0.00065 0.00073 0.00049 0.00055 0.00087 0.00063 0.00069 -0.00114 -0.00109 -0.00097 -0.00093 -0.00087 -0.00075 -0.00098 -0.00093 -0.00081 0.00065 0.00061 0.00063 0.00049 0.00045 0.00047 0.00055 0.00051 0.00053 0.00108 0.00099 0.00116 0.00108 0.00099 0.00091 2.38346 2.65696 1.88241 2.36395 2.78763 2.64954 1.92134 2.78909 2.65099 1.92252 2.98238 2.92704 2.09547 2.91835 2.09224 2.91904 2.09825 2.09436 2.92018 2.09650 2.09964 2.91976 2.09834 2.09343 2.92210 2.09282 2.09508 2.08777 2.08954 2.09033 2.94178 2.88016 2.09216 2.08713 2.08827 2.08529 1.90378 1.97942 2.17013 2.10303 1.97567 2.16236 2.09942 1.77565 1.98110 1.92590 1.96927 1.91054 1.89851 1.77733 1.96772 1.92764 1.96997 1.90681 1.91064 1.98204 1.88524 1.89955 1.90496 1.91968 1.86875 1.96928 1.91436 1.90945 1.89561 1.90956 1.86249 1.96608 1.90730 1.90221 1.91166 1.90850 1.86535 1.98794 1.90833 1.91026 1.89764 1.88654 1.86940 1.92579 1.93905 1.92989 1.88924 1.89512 1.88337 2.22010 2.21941 1.84367 1.95341 1.93876 1.92014 1.89274 1.88624 1.86983 1.91279 1.93232 1.94245 1.88753 1.89164 1.89580 2.12016 1.94112 2.22145 0.01566 -3.09564 -0.29571 1.82492 -2.32216 3.10927 -1.05329 1.08282 -3.02576 0.11719 -0.13632 3.00664 -0.30826 1.80751 -2.33204 -3.12892 -1.01314 1.13049 -3.00283 0.13740 -0.16933 2.97090 0.33895 -1.77527 2.37788 -1.78987 2.37911 0.24907 2.37659 0.26238 -1.86766 1.13080 -3.03696 -1.01378 3.13925 -1.02851 0.99467 -1.02039 1.09503 3.11821 -1.02866 1.06682 -3.12555 0.97355 3.06902 -1.12335 3.10143 -1.08628 1.00453 3.09235 -1.07509 0.96227 0.98802 3.10376 -1.14206 -1.05736 1.05837 3.09574 -3.12987 -1.00081 1.03186 1.02695 -3.12717 -1.09450 -0.99986 1.12920 -3.12131 3.12801 -1.02848 1.01422 1.00142 3.12811 -1.11237 -1.03730 1.08940 3.13210 -2.99596 1.16876 -0.89866 1.15463 -0.96383 -3.03126 -0.86902 -2.98748 1.22829 1.05136 -1.02932 -3.13970 -3.08704 1.11547 -0.99491 -1.06563 3.13688 1.02650 -2.72462 0.44944 1.40494 -1.70418 -0.62709 2.54698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000017 0.005304 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 13 16 36 16 6 13 25 7 13 26 7 8 17 12 18 9 19 20 10 21 22 11 23 24 14 27 28 29 30 31 15 16 32 33 34 35 1.2613 1.4058 0.9961 1.2511 1.4752 1.402 1.0167 1.476 1.4028 1.0174 1.5782 1.5489 1.1089 1.5443 1.1072 1.5447 1.1103 1.1083 1.5453 1.1094 1.1111 1.5451 1.1104 1.1078 1.5463 1.1075 1.1087 1.1048 1.1057 1.1062 1.5567 1.5242 1.1071 1.1045 1.1051 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 16 6 6 13 7 7 13 4 4 4 7 7 8 5 5 5 6 6 12 6 6 6 9 9 19 8 8 8 10 10 21 9 9 9 11 11 23 10 10 10 14 14 27 7 7 7 29 29 30 1 1 4 11 11 11 15 15 16 14 14 14 33 33 34 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 36 13 25 25 13 26 26 7 8 17 8 17 17 6 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 14 27 28 27 28 28 29 30 31 30 31 31 4 5 5 15 16 32 16 32 32 33 34 35 34 35 35 3 14 14 109.0849 113.4126 124.3333 120.4969 113.1962 123.8853 120.2847 101.7385 113.5064 110.3426 112.8349 109.4668 108.7758 101.834 112.7425 110.4434 112.8744 109.2501 109.4722 113.5586 108.0162 108.8357 109.1484 109.9933 107.0697 112.8342 109.687 109.4022 108.6077 109.41 106.7118 112.6402 109.2785 108.9916 109.533 109.3481 106.8822 113.9102 109.3416 109.4429 108.7313 108.0821 107.108 110.3388 111.0983 110.5737 108.2486 108.5819 107.9091 127.2028 127.1606 105.6365 111.923 111.0908 110.0149 108.4435 108.0653 107.1352 109.5963 110.7152 111.2923 108.1443 108.3845 108.6221 121.4768 111.2265 127.2703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 36 36 13 13 13 25 25 25 6 6 25 25 13 13 13 26 26 26 7 7 26 26 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 5 5 5 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 27 27 27 28 28 28 11 11 11 16 16 16 32 32 32 11 11 15 15 32 2 2 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 3 14 7 8 17 7 8 17 1 5 1 5 6 12 18 6 12 18 1 4 1 4 5 12 18 5 12 18 5 12 18 9 19 20 9 19 20 9 19 20 29 30 31 29 30 31 29 30 31 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 14 27 28 14 27 28 14 27 28 15 16 32 15 16 32 15 16 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 0.8898 -177.3697 -16.9316 104.5761 -133.0394 178.1743 -60.318 62.0665 -173.3655 6.7028 -7.8282 172.2401 -17.6623 103.5671 -133.613 -179.2294 -58.0 64.8199 -172.0528 7.879 -9.7491 170.1826 19.4138 -101.7239 136.2328 -102.5586 136.3037 14.2605 136.1596 15.0219 -107.0214 64.8228 -173.9722 -58.0546 179.9019 -58.8931 57.0245 -58.425 62.7801 178.6977 -58.9265 61.1383 -179.0679 55.7941 175.8589 -64.3473 177.7124 -62.2229 57.571 177.1987 -61.5784 55.1532 56.6301 177.8529 -65.4154 -60.5629 60.6599 177.3916 -179.3545 -57.3714 59.0998 58.8118 -179.2051 -62.7339 -57.3134 64.6697 -178.8591 179.1746 -58.9612 58.0735 57.3354 179.1996 -63.7657 -59.4824 62.3818 179.4165 -171.5907 67.0275 -51.4342 66.2085 -55.1733 -173.635 -49.7346 -171.1164 70.4219 60.2013 -59.0105 -179.9272 -176.9024 63.8859 -57.0309 -61.0875 179.7008 58.784 -156.171 25.6944 80.4306 -97.7041 -35.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|36 H 1S|2S 1.13242 0.85930 0.96912 0.82195 1.16546 1.05076 1.20294 0.39827 0.23989 0.40761 1.13229 0.85943 0.95253 0.86558 1.20269 1.19760 1.07697 0.42586 0.40341 0.28091 1.13248 0.85920 0.97435 0.83745 1.09258 1.09216 1.21561 0.36401 0.22340 0.42911 1.15906 0.83130 0.81612 0.69881 1.09839 0.99842 1.04533 0.35520 0.14486 0.26868 1.15907 0.83130 0.81733 0.68983 1.11525 0.97850 1.04805 0.36441 0.12292 0.26746 1.17431 0.81406 0.73508 0.55664 0.90467 0.84490 0.86942 0.01954 0.06373 0.09977 1.17431 0.81412 0.73586 0.55412 0.88081 0.80127 0.93303 0.05033 0.01136 0.16072 1.17426 0.81411 0.72779 0.60223 0.86668 0.92948 0.88659 0.03615 0.21811 0.14598 1.17425 0.81418 0.72339 0.61035 0.86762 0.92432 0.88646 0.05370 0.19162 0.15441 1.17425 0.81418 0.72330 0.61619 0.86117 0.92938 0.88818 0.04152 0.19408 0.15186 1.17427 0.81419 0.72361 0.62882 0.84994 0.93655 0.88663 0.04154 0.20094 0.14891 1.17423 0.81424 0.72982 0.67068 0.89738 0.90216 0.92560 0.18298 0.17939 0.22826 1.17447 0.81444 0.79102 0.10656 0.81873 0.86945 0.82691 0.16846 0.08684 0.18166 1.17426 0.81408 0.72845 0.56205 0.88354 0.88905 0.87992 0.02848 0.12416 0.05374 1.17421 0.81427 0.72616 0.69748 0.89962 0.93672 0.89033 0.18415 0.23659 0.17187 1.17461 0.81389 0.81020 0.22431 0.74845 0.89999 0.80686 0.13429 0.11910 0.12228 0.52280 0.23960 0.52390 0.23823 0.51829 0.28594 0.51542 0.25883 0.51932 0.27724 0.51962 0.29047 0.51909 0.29398 0.51807 0.25452 0.49083 0.18836 0.49124 0.19387 0.51451 0.26137 0.51789 0.28460 0.51240 0.24928 0.51504 0.26802 0.51449 0.27309 0.51602 0.24370 0.51396 0.25916 0.51263 0.25517 0.51398 0.25052 0.47830 0.14501 -2.3284 5.5817 -1.5208 6.2362 -96.4172 -110.3478 -88.5216 15.3147 -7.2392 5.6060 2.0117 -11.9189 9.9073 15.3147 -7.2392 5.6060 -63.2606 21.2065 -17.5567 -33.3247 48.8212 -69.2157 -7.5513 -17.7622 -10.4557 -2.9871 -7446.0967 -911.1806 -503.0130 342.7464 -94.7298 56.4142 17.7864 110.6309 19.0402 -1619.1436 -1197.2916 -217.0692 169.0960 -11.0334 37.0691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.856721 0.000000 8.005397 2.319039 0.000000 2.386436 8.471033 6.866304 0.000000 2.386737 9.452904 8.043419 2.234715 0.000000 3.620887 8.032634 6.780294 1.475199 2.371599 0.000000 3.618443 9.039507 7.893420 2.369417 1.475964 1.578173 0.000000 4.510496 6.541730 5.458672 2.529455 3.343899 1.548932 2.605209 0.000000 5.209143 5.696476 4.511645 3.129454 4.614730 2.587997 3.995091 1.544662 0.000000 6.435989 4.196581 3.356012 4.563383 5.796657 3.964859 5.178744 2.574196 1.545288 0.000000 7.409165 3.736732 2.922217 5.553817 7.096016 5.158920 6.526113 3.952828 2.571640 1.545073 0.000000 4.475917 10.324714 9.265352 3.330062 2.515103 2.601979 1.544319 3.837398 5.079225 6.337253 7.601839 0.000000 1.261305 9.241348 7.574844 1.402038 1.402848 2.405324 2.403655 3.408180 4.287580 5.576955 6.672512 3.383227 0.000000 8.725957 2.418834 2.489500 6.978561 8.345159 6.515501 7.769437 5.165289 3.964647 2.591326 1.546303 8.890266 8.010473 0.000000 9.851571 3.103751 3.355981 8.086627 9.652823 7.720013 9.075922 6.489130 5.137332 3.962249 2.571346 10.117460 9.197872 1.556700 0.000000 8.698014 1.405773 1.251051 7.282346 8.459188 6.963694 8.094317 5.547393 4.543453 3.138988 2.531856 9.380270 8.114179 1.524159 2.499530 0.000000 4.390881 8.418379 7.281978 2.131476 3.228463 1.108891 2.210588 2.175890 2.813714 4.235263 5.261248 2.595474 3.226152 6.666502 7.746262 7.336427 0.000000 4.395802 8.647336 7.720181 3.223626 2.132104 2.206495 1.107176 2.590670 4.120014 5.032382 6.495325 2.179610 3.227662 7.582544 8.978211 7.840488 2.859071 0.000000 5.420838 6.573107 5.870999 3.455432 3.869084 2.167005 2.813820 1.110348 2.178078 2.788903 4.228428 3.836914 4.247309 5.265913 6.629163 5.749681 2.502442 2.456932 0.000000 4.221977 6.331925 5.142610 2.766659 3.150603 2.176233 2.810946 1.108298 2.187457 2.832307 4.269156 4.270745 3.256237 5.324681 6.739056 5.395991 3.086858 2.622820 1.784277 0.000000 4.673265 5.931984 4.350669 2.827886 4.610190 2.852045 4.311845 2.184367 1.109435 2.170909 2.794005 5.447960 3.962939 4.243259 5.279585 4.647754 3.191083 4.620840 3.097027 2.527357 0.000000 5.731846 6.263616 5.250296 3.448703 5.089017 2.798057 4.276121 2.181918 1.111088 2.182568 2.795388 5.066003 4.763030 4.240997 5.201892 5.123545 2.566743 4.509702 2.544212 3.101643 1.781655 0.000000 7.093083 4.279669 4.020129 5.123160 6.101529 4.231505 5.272013 2.796949 2.180351 1.110398 2.183457 6.319128 6.114072 2.822005 4.215988 3.518055 4.396830 4.951952 2.551315 3.156326 3.089063 2.541752 0.000000 6.261299 3.802965 2.758578 4.717911 5.709675 4.263866 5.303683 2.805067 2.174677 1.107768 2.179109 6.628552 5.508198 2.834732 4.310759 2.799268 4.780452 5.063670 3.116261 2.609570 2.510036 3.092905 1.781731 0.000000 2.686787 8.257622 6.508269 1.016729 3.195322 2.214007 3.361735 2.941298 3.025822 4.449226 5.189562 4.249038 2.108624 6.659045 7.633142 6.983335 2.625463 4.170425 3.962665 3.213885 2.416468 3.289142 5.171883 4.650612 0.000000 2.685538 10.218600 8.824292 3.192758 1.017356 3.363011 2.210846 4.274262 5.594446 6.709783 8.043581 2.904743 2.107713 9.245410 10.586426 9.277744 4.167113 2.635975 4.704234 3.966811 5.585339 6.094042 6.978166 6.541974 4.111071 0.000000 7.045766 4.094064 2.678441 5.392300 7.095513 5.298492 6.726530 4.247402 2.805847 2.178814 1.107484 7.853774 6.471485 2.171969 2.851242 2.724563 5.473521 6.826082 4.770033 4.457439 2.570713 3.126038 3.096245 2.522911 4.862525 8.039625 0.000000 7.785352 4.555676 3.973295 5.739158 7.409243 5.264064 6.696540 4.238178 2.800876 2.181005 1.108669 7.587475 6.986033 2.164345 2.708827 3.470244 5.130385 6.742339 4.421218 4.797747 3.125843 2.565598 2.538464 3.094225 5.349248 8.394264 1.782712 0.000000 4.202330 10.813598 9.595652 3.155682 2.777579 2.820363 2.188956 4.281540 5.314743 6.714219 7.845025 1.104800 3.251078 9.231594 10.361359 9.770294 2.631924 3.098664 4.480821 4.782848 5.517079 5.195419 6.824496 7.066351 3.948855 3.194483 7.983990 7.760692 0.000000 4.861918 11.091850 10.067922 4.177750 2.806482 3.564110 2.199304 4.697049 6.045019 7.230265 8.562361 1.105734 3.906766 9.798350 11.079803 10.207332 3.686674 2.548103 4.627260 4.961529 6.410194 6.110735 7.167216 7.426151 5.140678 2.801186 8.824741 8.602625 1.791174 0.000000 5.436418 10.205231 9.348875 3.934759 3.465909 2.892682 2.192970 3.907141 5.052159 6.220373 7.448211 1.106159 4.276318 8.687905 9.877329 9.316855 2.561052 2.510463 3.646302 4.531099 5.601902 4.869258 6.041773 6.646379 4.768314 3.929335 7.831836 7.319072 1.795280 1.788428 0.000000 9.183186 2.481791 3.264352 7.333450 8.518367 6.658870 7.799225 5.246430 4.235603 2.784817 2.188319 8.856745 8.357715 1.107149 2.172099 2.131476 6.764552 7.487870 5.111462 5.451662 4.761167 4.445156 2.560539 3.093787 7.145651 9.395598 3.090852 2.570622 9.298952 9.725084 8.548175 0.000000 10.121263 4.041722 4.334219 8.190155 9.831547 7.740414 9.131862 6.608059 5.223684 4.209044 2.815883 10.035218 9.397418 2.190084 1.104472 3.461575 7.608858 9.076075 6.672372 7.027735 5.460348 5.053274 4.333852 4.797723 7.738726 10.796954 3.237751 2.497347 10.240636 11.032312 9.700231 2.507294 0.000000 9.660848 3.604668 3.256013 8.036443 9.732454 7.870074 9.288742 6.737975 5.307108 4.308279 2.823915 10.362046 9.128226 2.204882 1.105074 2.783373 7.928458 9.295361 7.047590 6.945441 5.217367 5.406286 4.803039 4.582797 7.466636 10.669611 2.658784 3.020189 10.513015 11.345081 10.213305 3.098470 1.789194 0.000000 10.784181 2.825557 3.706063 9.069089 10.535729 8.660625 9.956304 7.355504 6.085095 4.788072 3.534044 11.027280 10.134359 2.211004 1.103482 2.735205 8.722976 9.776825 7.421086 7.531792 6.268840 6.202904 4.917858 5.004778 8.650060 11.442846 3.847058 3.740778 11.328989 11.958547 10.766626 2.517267 1.790616 1.793781 0.000000 10.007271 0.996125 2.388070 8.829614 9.704044 8.484216 9.418732 7.001818 6.253549 4.811640 4.467944 10.775673 9.481450 3.284861 3.929973 1.970834 8.971916 9.006383 7.096157 6.645805 6.392755 6.931945 4.979987 4.223739 8.622541 10.412317 4.668211 5.377381 11.277491 11.494329 10.736141 3.444486 4.933930 4.251377 3.609167 0.000000 1.0887509 0.1545371 0.1479138 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7916 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.30D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -764.938680364537 -764.902353081209 0.036327283328 -765.246404620327 -0.344051539118 -765.141454477483 0.104950142844 -765.347739234555 -0.206284757072 -765.398779682816 -0.051040448260 -765.400136457784 -0.001356774968 -765.400501771556 -0.000365313772 -765.400514370953 -0.000012599396 -765.400747592041 -0.000233221088 -765.400747443038 0.000000149003 -765.400747885147 -0.000000442109 -765.400747908560 -0.000000023412 -765.400747946373 -0.000000037813 -765.400747947595 -0.000000001222 -765.400747947653 -0.000000000059 -765.400747947670 -0.000000000017 -765.400747948 17 7.626402180405e+02 -3.991994570136e+03 1.361625742928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16061504e-01 2.19601794e+00 -5.98335284e-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 36 8 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 0.015886559 -0.050690743 0.014696207 -0.019496616 0.019198249 -0.015741126 0.015062107 -0.041866406 0.003118490 0.014262437 -0.006803904 -0.000564601 -0.007778781 -0.010735506 0.006093819 -0.015888268 -0.001099059 0.001902101 0.016251097 0.009055804 -0.003940036 -0.016912558 0.005919304 -0.005449444 -0.004332629 -0.000323438 0.008970787 -0.000019743 0.000722544 -0.010034340 0.009463982 -0.003203660 0.001108827 0.004009506 0.008067602 -0.002009096 -0.008420723 0.027363665 -0.007889813 0.007813106 0.001733834 -0.000543649 -0.009922663 0.000283269 0.002750585 0.010182978 0.027995225 0.014943355 0.000935331 0.010869393 -0.000271273 -0.008145407 0.006180196 -0.004124747 -0.000577407 0.007183269 -0.005635907 0.003463637 -0.005453118 -0.004143512 0.001483332 -0.007001820 0.005060962 0.001275588 0.007057037 0.006594508 -0.001228910 0.007375167 -0.005717441 -0.001468317 -0.006162010 -0.005055966 0.001908821 -0.003324816 -0.001144566 0.000474735 -0.002850836 0.002773256 -0.001482009 -0.006145449 0.003003487 -0.002286840 0.005848139 0.005182010 0.000214007 -0.002826188 0.005547595 0.005286896 0.000883737 -0.004475428 -0.001832163 0.007951114 -0.000147862 -0.003217558 0.004370772 -0.004066728 0.001160674 0.004704017 0.003776578 0.001812169 -0.004923110 0.003415151 -0.006294994 0.001140433 -0.001613915 -0.001641374 -0.010492703 -0.006368263 0.050690743 0.010245530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.414522090251 -765.414607938676 -0.000085848425 -765.414607553313 0.000000385363 -765.414847539816 -0.000239986503 -765.414846463137 0.000001076679 -765.414847914894 -0.000001451758 -765.414847901292 0.000000013602 -765.414847926209 -0.000000024917 -765.414847926350 -0.000000000141 -765.414847926503 -0.000000000153 -765.414847926499 0.000000000004 -765.414847926 11 7.617042049858e+02 -3.961908429775e+03 1.347153355029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813572 -18.770490 -18.713107 -14.007655 -14.007616 -10.038723 -10.008529 -9.952787 -9.950089 -9.928809 -9.901114 -9.900994 -9.900971 -9.900887 -9.897044 -9.896481 -1.019000 -0.944235 -0.938728 -0.871627 -0.800480 -0.752009 -0.726653 -0.700111 -0.663949 -0.620234 -0.608279 -0.572681 -0.564717 -0.547056 -0.528576 -0.515043 -0.463556 -0.460988 -0.438909 -0.428323 -0.419006 -0.415842 -0.410207 -0.396316 -0.391625 -0.381824 -0.371464 -0.358899 -0.358327 -0.350885 -0.348230 -0.334872 -0.334240 -0.329907 -0.323254 -0.317083 -0.309832 -0.304466 -0.293988 -0.288843 -0.281060 -0.277061 -0.235231 -0.205073 -0.196223 -0.195877 -0.055895 0.022401 0.034347 0.052944 0.075384 0.079796 0.084866 0.092238 0.093308 0.104179 0.108412 0.114354 0.118923 0.123085 0.124848 0.137101 0.138047 0.147187 0.155271 0.158963 0.161644 0.166599 0.168809 0.174766 0.177785 0.184000 0.188364 0.199581 0.202192 0.205523 0.212590 0.223084 0.230925 0.237804 0.254477 0.255313 0.261148 0.268125 0.276452 0.282428 0.291132 0.295887 0.308388 0.318079 0.332064 0.338480 0.344772 0.352375 0.364105 0.368145 0.373437 0.379777 0.387187 0.389765 0.403959 0.405124 0.417133 0.425164 0.449477 0.453507 0.463802 0.476969 0.488391 0.490040 0.500068 0.520985 0.527675 0.533217 0.546915 0.568270 0.583108 0.599344 0.609885 0.641250 0.655370 0.674462 0.717200 0.756968 0.764602 0.791172 0.798247 0.798957 0.807723 0.815213 0.827719 0.833807 0.856736 0.876487 0.878575 0.903467 0.919895 0.932340 0.963731 0.973326 0.977880 0.988602 1.010174 1.018570 1.026673 1.043315 1.056776 1.076557 1.084845 1.092167 1.099081 1.108401 1.153193 1.173856 1.189612 1.220845 1.225093 1.242898 1.269473 1.303613 1.308931 1.377101 1.439647 1.443739 1.535122 1.601035 1.669041 1.719000 22.382069 22.396518 22.482351 22.542240 22.578400 22.604880 22.627892 22.637278 22.658591 22.680758 22.684833 31.468615 31.494219 41.454723 41.535767 41.566002 29.116089 29.117041 29.118190 22.045941 22.046007 15.957311 15.959955 15.959936 15.959306 15.957474 15.957554 15.957585 15.956901 15.957192 15.957729 15.956355 2.509023 2.240158 2.857671 2.155327 1.973811 1.392278 1.482272 1.515238 1.441497 1.461355 1.647185 1.503318 1.611768 1.456120 1.320698 1.582158 1.215398 1.330699 1.190492 1.551568 1.796095 1.461996 1.292595 1.398575 1.308258 1.236478 1.212507 1.466989 1.496142 1.395259 1.278957 1.515137 1.746848 1.528836 1.696625 1.258424 1.273982 1.241657 1.210177 1.189461 1.667882 2.114872 2.405427 2.122791 2.277361 1.840170 2.290997 2.259123 1.544874 1.387495 1.133697 1.173387 1.140280 1.188826 1.118673 1.318122 1.374010 1.251694 1.346910 1.289810 1.641728 1.360267 1.241084 1.118986 1.264191 1.454434 1.205318 1.155953 1.102605 1.402846 1.479202 1.375148 1.241753 1.396010 1.469163 1.380624 1.596918 1.539789 1.382028 1.505700 1.573448 1.610966 1.805003 1.604907 1.439423 1.409351 1.628116 1.483333 1.572411 1.427836 1.713624 1.900892 1.732496 1.722760 1.544644 2.322821 2.050767 2.282482 2.310053 2.044311 2.173413 2.154388 2.001210 2.028513 1.988613 2.119665 2.051215 2.558603 2.471282 2.654020 2.504827 2.426489 1.965519 1.823899 2.219775 1.940425 2.203569 2.713545 2.013846 2.439367 2.377257 2.222686 2.358889 2.415536 2.644818 2.647686 2.430229 2.632236 2.544984 2.848316 2.833023 2.903112 2.701568 2.844186 2.972637 2.929590 2.977469 2.895082 2.892869 2.924693 2.955033 3.002320 2.637064 2.993329 2.980668 2.730297 2.900505 2.676173 2.620922 2.620987 2.637135 2.597002 2.646863 2.657894 2.677962 2.732670 2.637513 2.749431 2.867733 3.032782 2.874582 3.176270 3.076529 3.550019 3.114836 4.823306 5.115443 5.138801 57.401543 57.400671 57.416067 57.415817 57.412828 57.407028 57.395932 57.378953 57.384973 57.382616 57.372681 80.072008 80.077800 105.854106 105.841521 105.846315 7.617042049858D+02 PT2819.100S Thu Sep 7 10:40:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.247715 -0.397268 -0.220341 -0.416169 -0.394123 -0.082123 -0.115926 -0.401380 -0.400305 -0.394106 -0.405389 -0.704757 0.161460 -0.137731 -0.731391 0.146027 0.237603 0.237871 0.195774 0.225745 0.203438 0.189908 0.186922 0.227408 0.320803 0.314889 0.224122 0.197508 0.238318 0.216942 0.212427 0.240287 0.226884 0.232197 0.235496 0.376694 0.00000 -10.03872 -10.00853 -9.95279 -9.95009 -9.92881 -9.90111 -9.90099 -9.90097 -9.90089 -9.89704 -9.89648 -1.01900 -0.94423 -0.93873 -0.87163 -0.80048 -0.75201 -0.72665 -0.70011 -0.66395 -0.62023 -0.60828 -0.57268 -0.56472 -0.54706 -0.52858 -0.51504 -0.46356 -0.46099 -0.43891 -0.42832 -0.41901 -0.41584 -0.41021 -0.39632 -0.39163 -0.38182 -0.37146 -0.35890 -0.35833 -0.35089 -0.34823 -0.33487 -0.33424 -0.32991 -0.32325 -0.31708 -0.30983 -0.30447 -0.29399 -0.28884 -0.28106 -0.27706 -0.23523 -0.20507 -0.19622 -0.19588 -0.05589 0.02240 0.03435 0.05294 0.07538 0.07980 0.08487 0.09224 0.09331 0.10418 0.10841 0.11435 0.11892 0.12309 0.12485 0.13710 0.13805 0.14719 0.15527 0.15896 0.16164 0.16660 0.16881 0.17477 0.17778 0.18400 0.18836 0.19958 0.20219 0.20552 0.21259 0.22308 0.23092 0.23780 0.25448 0.25531 0.26115 0.26813 0.27645 0.28243 0.29113 0.29589 0.30839 0.31808 0.33206 0.33848 0.34477 0.35238 0.36411 0.36815 0.37344 0.37978 0.38719 0.38977 0.40396 0.40512 0.41713 0.42516 0.44948 0.45351 0.46380 0.47697 0.48839 0.49004 0.50007 0.52098 0.52768 0.53322 0.54692 0.56827 0.58311 0.59934 0.60988 0.64125 0.65537 0.67446 0.71720 0.75697 0.76460 0.79117 0.79825 0.79896 0.80772 0.81521 0.82772 0.83381 0.85674 0.87649 0.87857 0.90347 0.91990 0.93234 0.96373 0.97333 0.97788 0.98860 1.01017 1.01857 1.02667 1.04332 1.05678 1.07656 1.08484 1.09217 1.09908 1.10840 1.15319 1.17386 1.18961 1.22084 1.22509 1.24290 1.26947 1.30361 1.30893 1.37710 1.43965 1.44374 1.53512 1.60104 1.66904 1.71900 22.38207 22.39652 22.48235 22.54224 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|36 H 1S|2S 1.13251 0.85923 0.97250 0.84190 1.15384 1.02385 1.20838 0.40770 0.25333 0.42361 1.13238 0.85935 0.95502 0.89019 1.16877 1.16560 1.10672 0.41118 0.38918 0.34090 1.13254 0.85915 0.97740 0.85115 1.11278 1.08059 1.18154 0.37783 0.23418 0.42577 1.15912 0.83127 0.81846 0.71236 1.08013 0.98735 1.05622 0.33614 0.14866 0.28538 1.15913 0.83126 0.82042 0.70420 1.09587 0.96649 1.05930 0.34235 0.12563 0.28468 1.17439 0.81408 0.73235 0.58053 0.88883 0.82725 0.86144 0.02213 0.06019 0.10032 1.17439 0.81414 0.73366 0.57604 0.86910 0.78763 0.92046 0.05112 0.01390 0.15583 1.17431 0.81414 0.72552 0.62384 0.85522 0.92243 0.88026 0.04104 0.21003 0.14965 1.17430 0.81421 0.72236 0.62554 0.86010 0.91736 0.87841 0.05449 0.19143 0.14502 1.17429 0.81420 0.72255 0.62974 0.85498 0.92248 0.88067 0.04529 0.20024 0.14602 1.17430 0.81420 0.72225 0.64301 0.84495 0.93187 0.88146 0.04169 0.20163 0.14614 1.17426 0.81429 0.72778 0.68573 0.89173 0.89381 0.92116 0.18483 0.18019 0.22701 1.17452 0.81445 0.79223 0.12679 0.81256 0.86141 0.81583 0.17275 0.07352 0.18882 1.17430 0.81408 0.72684 0.57982 0.87956 0.87499 0.87685 0.02643 0.11738 0.06357 1.17425 0.81429 0.72504 0.70926 0.88968 0.92911 0.88362 0.18274 0.22977 0.17574 1.17473 0.81387 0.81155 0.25981 0.73790 0.89535 0.77346 0.12994 0.11010 0.13219 0.51701 0.26469 0.51854 0.25527 0.51249 0.29769 0.51122 0.26391 0.51382 0.28562 0.51354 0.29752 0.51358 0.29876 0.51316 0.25774 0.49200 0.19182 0.49235 0.19670 0.51030 0.26567 0.51349 0.29052 0.50853 0.25415 0.51020 0.27207 0.50931 0.27727 0.51126 0.25076 0.51012 0.26689 0.50921 0.26427 0.50965 0.25092 0.47323 0.15193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.276851 -0.419305 -0.232929 -0.415087 -0.389327 -0.061524 -0.096271 -0.396443 -0.383208 -0.390466 -0.401495 -0.700798 0.167124 -0.133828 -0.713503 0.161109 0.218294 0.226189 0.189824 0.224875 0.200564 0.188942 0.187655 0.229096 0.316173 0.310952 0.224025 0.195988 0.237314 0.217732 0.213422 0.237979 0.222994 0.226517 0.239429 0.374840 0.00000 -9.89210965e-01 2.34647837e+00 -4.29642161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5143 5.9642 -1.0920 6.5640 -97.3819 -110.1784 -90.9929 17.6127 -7.8470 4.4419 2.1359 -10.6607 8.5249 17.6127 -7.8470 4.4419 -64.3601 29.9369 -12.0910 -40.8961 59.6671 -62.5072 -6.3301 -15.4869 -10.0173 -7.6813 -7644.2355 -973.1023 -497.4086 433.8309 -114.1937 82.3736 7.1885 100.6329 3.9421 -1666.6206 -1268.7054 -216.9093 161.4169 5.4295 37.1922 0 -765.4148479 6.451E-9 3.973E-5 1.5879549,-7.9259801,6.3380252,13.0946126,-5.8340714,3.3024414 C01 [X(C11H20N2O3)] -0.989211 2.3464784 -0.4296422 @ -0.000018205 0.000074872 -0.000004887 -0.000106535 0.000049669 -0.000113897 -0.000059991 0.000121664 -0.000019857 -0.000019878 0.000054728 0.000021626 0.000010169 0.000033091 -0.000005515 -0.000002750 -0.000016115 0.000014948 -0.000007356 -0.000025205 -0.000006847 0.000019341 -0.000000481 -0.000008184 -0.000018555 -0.000009838 0.000000757 -0.000000817 -0.000000214 0.000027186 0.000004297 0.000009427 -0.000000430 -0.000004370 0.000003067 0.000002393 0.000028928 -0.000123138 0.000001087 -0.000032257 0.000022067 -0.000032502 0.000012158 -0.000004035 0.000010045 0.000196264 -0.000176521 0.000144677 -0.000002735 0.000000818 -0.000005387 0.000008998 0.000000184 0.000001035 -0.000003767 0.000003746 0.000000436 0.000000803 -0.000000254 0.000003850 0.000002584 0.000002815 0.000000742 0.000000684 -0.000000005 0.000003315 -0.000004134 -0.000001352 -0.000009203 -0.000000812 -0.000008731 -0.000018951 -0.000002211 -0.000003219 0.000004266 0.000000200 -0.000005336 -0.000003268 -0.000003969 0.000004809 0.000000109 0.000001133 0.000003911 0.000004557 0.000002815 0.000000681 0.000002668 0.000008588 0.000000054 -0.000000276 0.000000844 0.000001392 -0.000002088 0.000007839 -0.000010023 0.000000196 -0.000006113 0.000003222 -0.000009920 -0.000000732 0.000000838 -0.000002856 -0.000010351 -0.000000969 0.000000428 -0.000000107 -0.000005615 -0.000000252 208.12929999999994 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000169822 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5706.inp" -scrdir="/scratch/" chk=000169822-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 000169822 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 16 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 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 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 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| 0.000213 0.000068 0.081459 0.025466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.785371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.6359770008 200 464 200 62 62 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.856722 0.000000 8.005398 2.319039 0.000000 2.386437 8.471033 6.866304 0.000000 2.386737 9.452905 8.043420 2.234716 0.000000 3.620887 8.032634 6.780294 1.475199 2.371599 0.000000 3.618444 9.039508 7.893420 2.369418 1.475964 1.578174 0.000000 4.510496 6.541730 5.458673 2.529454 3.343899 1.548931 2.605209 0.000000 5.209143 5.696477 4.511646 3.129453 4.614730 2.587997 3.995091 1.544662 0.000000 6.435989 4.196581 3.356013 4.563382 5.796657 3.964859 5.178744 2.574196 1.545288 0.000000 7.409166 3.736732 2.922218 5.553818 7.096017 5.158921 6.526114 3.952828 2.571641 1.545074 0.000000 4.475918 10.324715 9.265353 3.330062 2.515103 2.601979 1.544319 3.837398 5.079225 6.337253 7.601840 0.000000 1.261305 9.241349 7.574845 1.402038 1.402847 2.405324 2.403654 3.408180 4.287579 5.576955 6.672513 3.383227 0.000000 8.725957 2.418834 2.489501 6.978560 8.345158 6.515500 7.769437 5.165289 3.964647 2.591326 1.546303 8.890265 8.010473 0.000000 9.851571 3.103752 3.355981 8.086626 9.652823 7.720013 9.075922 6.489130 5.137332 3.962249 2.571345 10.117460 9.197872 1.556701 0.000000 8.698014 1.405773 1.251051 7.282346 8.459188 6.963694 8.094317 5.547393 4.543453 3.138988 2.531856 9.380270 8.114179 1.524159 2.499530 0.000000 4.390882 8.418380 7.281978 2.131476 3.228463 1.108891 2.210588 2.175890 2.813714 4.235263 5.261249 2.595474 3.226152 6.666501 7.746261 7.336427 0.000000 4.395803 8.647337 7.720182 3.223627 2.132105 2.206495 1.107176 2.590670 4.120014 5.032382 6.495325 2.179611 3.227662 7.582543 8.978210 7.840487 2.859070 0.000000 5.420838 6.573106 5.870999 3.455432 3.869085 2.167006 2.813820 1.110348 2.178078 2.788903 4.228428 3.836915 4.247309 5.265912 6.629163 5.749680 2.502443 2.456933 0.000000 4.221977 6.331925 5.142610 2.766659 3.150603 2.176233 2.810946 1.108298 2.187456 2.832307 4.269156 4.270746 3.256237 5.324681 6.739055 5.395990 3.086858 2.622820 1.784277 0.000000 4.673266 5.931984 4.350669 2.827886 4.610190 2.852045 4.311845 2.184367 1.109435 2.170909 2.794006 5.447960 3.962939 4.243259 5.279584 4.647754 3.191084 4.620840 3.097026 2.527356 0.000000 5.731847 6.263616 5.250297 3.448703 5.089017 2.798058 4.276122 2.181918 1.111088 2.182568 2.795388 5.066003 4.763030 4.240997 5.201891 5.123544 2.566743 4.509702 2.544212 3.101643 1.781656 0.000000 7.093084 4.279669 4.020129 5.123159 6.101529 4.231505 5.272014 2.796949 2.180352 1.110398 2.183457 6.319129 6.114073 2.822004 4.215988 3.518055 4.396830 4.951952 2.551315 3.156326 3.089063 2.541752 0.000000 6.261300 3.802965 2.758578 4.717911 5.709676 4.263866 5.303684 2.805068 2.174678 1.107768 2.179109 6.628553 5.508199 2.834731 4.310758 2.799268 4.780452 5.063670 3.116261 2.609570 2.510036 3.092906 1.781732 0.000000 2.686788 8.257622 6.508269 1.016728 3.195323 2.214007 3.361736 2.941298 3.025822 4.449226 5.189562 4.249039 2.108625 6.659044 7.633141 6.983335 2.625464 4.170425 3.962666 3.213885 2.416467 3.289142 5.171883 4.650612 0.000000 2.685538 10.218600 8.824292 3.192759 1.017355 3.363011 2.210845 4.274261 5.594446 6.709782 8.043581 2.904744 2.107713 9.245409 10.586425 9.277743 4.167113 2.635974 4.704234 3.966810 5.585338 6.094041 6.978166 6.541974 4.111072 0.000000 7.045766 4.094064 2.678441 5.392299 7.095512 5.298491 6.726530 4.247402 2.805847 2.178814 1.107484 7.853773 6.471485 2.171969 2.851242 2.724563 5.473521 6.826082 4.770032 4.457439 2.570713 3.126038 3.096244 2.522911 4.862525 8.039625 0.000000 7.785353 4.555676 3.973295 5.739158 7.409243 5.264063 6.696540 4.238178 2.800876 2.181004 1.108669 7.587474 6.986033 2.164345 2.708826 3.470244 5.130385 6.742338 4.421217 4.797746 3.125843 2.565597 2.538462 3.094224 5.349247 8.394263 1.782711 0.000000 4.202330 10.813598 9.595652 3.155683 2.777579 2.820363 2.188956 4.281539 5.314742 6.714218 7.845025 1.104799 3.251078 9.231593 10.361358 9.770293 2.631923 3.098664 4.480821 4.782848 5.517079 5.195419 6.824496 7.066351 3.948855 3.194483 7.983989 7.760691 0.000000 4.861918 11.091850 10.067923 4.177751 2.806482 3.564110 2.199304 4.697048 6.045019 7.230265 8.562362 1.105734 3.906766 9.798349 11.079803 10.207332 3.686674 2.548104 4.627260 4.961530 6.410194 6.110736 7.167216 7.426152 5.140678 2.801186 8.824741 8.602625 1.791174 0.000000 5.436418 10.205231 9.348876 3.934759 3.465909 2.892682 2.192970 3.907141 5.052159 6.220373 7.448212 1.106159 4.276318 8.687905 9.877329 9.316855 2.561051 2.510463 3.646303 4.531100 5.601902 4.869258 6.041774 6.646380 4.768315 3.929335 7.831836 7.319072 1.795279 1.788427 0.000000 9.183186 2.481791 3.264352 7.333449 8.518367 6.658870 7.799224 5.246430 4.235603 2.784817 2.188318 8.856745 8.357715 1.107148 2.172099 2.131476 6.764551 7.487870 5.111461 5.451661 4.761167 4.445156 2.560538 3.093787 7.145650 9.395598 3.090852 2.570622 9.298951 9.725084 8.548175 0.000000 10.121263 4.041722 4.334218 8.190154 9.831547 7.740414 9.131862 6.608060 5.223685 4.209044 2.815882 10.035218 9.397418 2.190084 1.104471 3.461575 7.608859 9.076074 6.672371 7.027735 5.460349 5.053273 4.333851 4.797723 7.738725 10.796954 3.237751 2.497347 10.240635 11.032312 9.700231 2.507293 0.000000 9.660849 3.604667 3.256012 8.036443 9.732454 7.870075 9.288743 6.737976 5.307108 4.308279 2.823914 10.362047 9.128226 2.204882 1.105074 2.783373 7.928459 9.295361 7.047590 6.945440 5.217367 5.406286 4.803039 4.582796 7.466636 10.669611 2.658784 3.020190 10.513015 11.345082 10.213305 3.098470 1.789194 0.000000 10.784182 2.825557 3.706063 9.069089 10.535729 8.660625 9.956305 7.355504 6.085095 4.788072 3.534044 11.027280 10.134360 2.211004 1.103482 2.735205 8.722977 9.776825 7.421086 7.531792 6.268841 6.202904 4.917858 5.004778 8.650059 11.442846 3.847058 3.740779 11.328988 11.958548 10.766627 2.517268 1.790616 1.793780 0.000000 10.007271 0.996125 2.388070 8.829614 9.704044 8.484216 9.418733 7.001819 6.253549 4.811640 4.467944 10.775674 9.481450 3.284861 3.929973 1.970834 8.971916 9.006383 7.096156 6.645805 6.392755 6.931945 4.979987 4.223739 8.622540 10.412317 4.668211 5.377381 11.277491 11.494330 10.736141 3.444486 4.933929 4.251377 3.609167 0.000000 C11H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:15,12,10,9,11,8,14,7,6,16,13,5,4,2,3,1/CRV:10.3,11.3,15.1,16.1/rA:36O1OO1NNCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s8;s9;s10;s7;s1s4s5;s11;s14;s2s3s14;s6;s7;s8;s8;s9;s9;s10;s10;s4;s5;s11;s11;s12;s12;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0887507 0.1545371 0.1479138 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= 9316 NPrTT= 46756 LenC2= 7916 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.30D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -764.969613160592 -764.877986706478 0.091626454114 -765.242032813763 -0.364046107285 -765.221433523002 0.020599290761 -765.350688130661 -0.129254607660 -765.412366041610 -0.061677910948 -765.414081317746 -0.001715276136 -765.414505430779 -0.000424113033 -765.414516272948 -0.000010842169 -765.414826546571 -0.000310273623 -765.414825913966 0.000000632604 -765.414826878418 -0.000000964452 -765.414826914933 -0.000000036514 -765.414826940152 -0.000000025219 -765.414826943624 -0.000000003472 -765.414826943818 -0.000000000194 -765.414826943839 -0.000000000021 -765.414826944 17 7.617042313380e+02 -3.961908353188e+03 1.347153317905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085820. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 1.55D+02 5.46D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 3.52D+01 2.22D+00. 108 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 8.92D-02 3.24D-02. 108 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 3.66D-05 5.12D-04. 54 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 2.45D-09 5.52D-06. 6 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 2.38D-13 7.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.112 7.888 136.445 2.740 -3.624 119.927 209.186 31.468 253.134 -3.462 -19.498 207.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1913.900S Thu Sep 7 10:48:55 2017 -18.81358 -18.77050 -18.71311 -14.00765 -14.00761 -10.03872 -10.00853 -9.95279 -9.95009 -9.92880 -9.90112 -9.90100 -9.90096 -9.90089 -9.89705 -9.89648 -1.01900 -0.94424 -0.93873 -0.87163 -0.80047 -0.75201 -0.72665 -0.70011 -0.66395 -0.62023 -0.60828 -0.57268 -0.56472 -0.54706 -0.52858 -0.51504 -0.46355 -0.46098 -0.43891 -0.42832 -0.41901 -0.41584 -0.41021 -0.39632 -0.39162 -0.38182 -0.37147 -0.35890 -0.35833 -0.35089 -0.34823 -0.33487 -0.33424 -0.32991 -0.32325 -0.31708 -0.30983 -0.30447 -0.29399 -0.28885 -0.28106 -0.27706 -0.23523 -0.20507 -0.19622 -0.19587 -0.05589 0.02240 0.03435 0.05295 0.07538 0.07980 0.08487 0.09224 0.09331 0.10418 0.10841 0.11435 0.11893 0.12309 0.12485 0.13711 0.13805 0.14718 0.15528 0.15896 0.16165 0.16660 0.16881 0.17477 0.17779 0.18400 0.18836 0.19958 0.20219 0.20552 0.21259 0.22309 0.23093 0.23780 0.25448 0.25531 0.26115 0.26812 0.27646 0.28243 0.29114 0.29588 0.30841 0.31807 0.33206 0.33848 0.34477 0.35239 0.36409 0.36814 0.37344 0.37978 0.38718 0.38976 0.40397 0.40512 0.41714 0.42516 0.44948 0.45350 0.46380 0.47697 0.48839 0.49004 0.50008 0.52099 0.52769 0.53322 0.54692 0.56829 0.58311 0.59934 0.60989 0.64125 0.65536 0.67447 0.71720 0.75696 0.76459 0.79118 0.79823 0.79896 0.80772 0.81521 0.82772 0.83381 0.85674 0.87649 0.87858 0.90347 0.91990 0.93233 0.96373 0.97333 0.97788 0.98860 1.01017 1.01857 1.02667 1.04331 1.05677 1.07656 1.08484 1.09217 1.09908 1.10840 1.15319 1.17385 1.18961 1.22084 1.22509 1.24289 1.26947 1.30361 1.30893 1.37709 1.43964 1.44375 1.53512 1.60104 1.66904 1.71899 22.38207 22.39652 22.48235 22.54224 22.57840 22.60488 22.62789 22.63728 22.65859 22.68075 22.68483 31.46862 31.49422 41.45472 41.53576 41.56600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O 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 -0.276837 -0.419324 -0.232947 -0.415202 -0.389387 -0.061460 -0.096289 -0.396496 -0.383205 -0.390470 -0.401508 -0.700723 0.167253 -0.133634 -0.713580 0.161142 0.218272 0.226217 0.189841 0.224886 0.200562 0.188943 0.187652 0.229087 0.316169 0.310941 0.224006 0.195984 0.237298 0.217714 0.213394 0.237939 0.223002 0.226501 0.239417 0.374843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.276837 -0.044481 -0.232947 -0.099033 -0.078446 0.156812 0.129928 0.018231 0.006300 0.026269 0.018481 -0.032318 0.167253 0.104305 -0.024660 0.161142 0.00000 -9.64700623e-01 -2.30780295e+00 6.42320481e-01 1.61111705e+02 7.88752620e+00 1.36444981e+02 2.74041586e+00 -3.62444938e+00 1.19927010e+02 -7.9392 0.0005 0.0009 0.0010 3.6394 5.7895 16.2093 23.3679 29.3151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0640 23.2789 29.3115 49.4087 58.6335 89.5556 102.0240 111.5079 138.8654 149.2837 183.7897 214.1375 236.7335 237.6229 266.1851 275.7593 293.8871 367.5551 396.9079 400.9086 440.3964 468.2059 483.7011 508.8328 537.7637 575.3416 606.0864 663.6938 698.7039 708.1463 711.8204 727.0513 752.2794 791.3701 839.3518 898.3392 924.5780 930.2442 959.5265 984.4203 1006.7560 1013.9075 1022.9342 1038.1211 1047.8750 1059.0799 1076.8444 1087.6275 1103.6020 1120.2669 1137.7862 1145.9140 1171.3618 1216.3004 1237.7122 1241.1237 1248.3653 1258.3421 1273.9876 1291.6647 1297.1083 1300.4286 1321.1399 1339.8737 1344.4497 1352.6922 1358.4946 1362.4674 1375.4837 1388.4419 1389.6379 1390.0331 1449.9683 1454.7090 1462.7647 1468.4218 1472.8528 1474.2006 1478.3519 1483.4946 1660.0371 1691.2719 2949.7450 2959.2325 2963.1292 2974.6480 2977.0557 2978.3081 2987.2321 2992.6961 2997.5210 3007.6082 3021.2149 3037.4457 3052.3532 3072.8562 3086.5610 3087.0682 3096.4258 3507.8102 3615.0202 3624.1982 5.0755 5.2049 8.9855 4.5970 3.8288 2.9129 2.0154 4.4379 3.8003 2.2513 3.1663 1.1162 3.6057 1.0876 3.1047 2.7653 2.5369 2.9199 2.4504 1.7659 3.5362 1.2070 2.7583 3.2031 2.7024 3.2638 1.2562 4.4474 3.6246 4.6791 3.2849 1.3956 1.9275 1.6796 2.2479 1.8200 1.8730 1.8252 3.4040 1.9949 3.5735 2.0950 1.5284 2.5901 2.0330 2.7127 2.4221 2.4199 1.6851 1.9286 1.9732 1.9013 1.7992 1.2973 1.4768 1.5185 1.9317 1.4238 1.3689 1.2004 1.2365 1.1658 1.3315 1.4761 1.3186 1.4439 1.5507 1.6903 1.5572 1.3844 1.2570 2.2720 1.0836 1.0778 1.0806 1.0578 1.0499 1.0471 1.0973 1.0633 8.1842 7.4547 1.0593 1.0616 1.0630 1.0610 1.0592 1.0609 1.0353 1.0859 1.0933 1.0856 1.0976 1.1024 1.1035 1.0994 1.1007 1.1004 1.1006 1.0639 1.0788 1.0797 0.0008 0.0017 0.0045 0.0066 0.0078 0.0138 0.0124 0.0325 0.0432 0.0296 0.0630 0.0302 0.1191 0.0362 0.1296 0.1239 0.1291 0.2324 0.2274 0.1672 0.4041 0.1559 0.3802 0.4886 0.4604 0.6365 0.2719 1.1542 1.0425 1.3825 0.9807 0.4347 0.6427 0.6198 0.9331 0.8654 0.9433 0.9306 1.8465 1.1390 2.1340 1.2689 0.9423 1.6446 1.3152 1.7927 1.6548 1.6866 1.2092 1.4261 1.5050 1.4710 1.4545 1.1308 1.3329 1.3781 1.7737 1.3283 1.3091 1.1800 1.2257 1.1616 1.3693 1.5613 1.4043 1.5567 1.6861 1.8487 1.7358 1.5725 1.4301 2.5865 1.3422 1.3438 1.3623 1.3439 1.3419 1.3408 1.4129 1.3787 13.2881 12.5634 5.4307 5.4774 5.4988 5.5316 5.5310 5.5446 5.4430 5.7300 5.7876 5.7856 5.9031 5.9926 6.0577 6.1161 6.1785 6.1786 6.2175 7.7129 8.3061 8.3560 0.6028 0.5555 0.9509 1.9417 0.1412 1.1178 0.2526 2.6472 0.8443 2.1900 0.9925 0.1820 0.5124 0.0524 0.5899 2.1637 1.9710 24.5686 7.5187 6.2520 10.4953 252.9647 24.0550 40.7601 2.5522 7.7061 118.2368 7.3595 15.1134 11.1102 32.6085 25.2132 0.8809 2.5101 1.0283 0.1603 0.6246 1.3087 5.1581 0.8013 11.0858 54.4357 13.5372 251.8876 12.1866 22.9958 6.5262 4.3145 4.9505 8.6580 5.0648 26.1714 5.7623 24.6143 4.5226 29.6839 81.3859 15.4365 20.9707 4.4483 26.0896 1.1322 3.2267 5.1080 14.5422 10.9053 5.6907 13.6137 16.0968 6.8068 8.4440 133.6329 5.2378 1.0638 0.2887 6.2474 6.7859 14.4361 13.6686 17.6364 182.0836 599.6199 13.0201 0.6348 47.5102 8.9814 43.5770 35.8432 32.5426 40.9093 14.1991 9.8125 2.6523 27.0986 85.4366 38.5446 31.8822 34.5474 26.6153 20.0334 45.0780 20.8888 8 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 0.09 -0.09 -0.20 -0.06 -0.20 0.02 -0.03 -0.04 0.23 0.03 -0.07 -0.04 0.02 0.04 -0.04 0.00 0.00 0.05 -0.02 0.07 0.07 -0.01 0.07 0.01 0.01 0.06 -0.01 -0.01 0.04 -0.03 0.01 0.11 -0.05 -0.05 0.00 0.20 0.05 -0.04 -0.10 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