Gaussian 09 GINC-KIMIK2033 CBGUSER 000188959 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.14819999999986 0 1 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2358.inp" -scrdir="/scratch/" chk=000188959.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188959 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 12 14 11 19 13 28 15 34 20 12 16 17 16 21 30 17 18 20 21 21 35 36 12 13 22 23 14 24 15 25 26 27 18 29 20 31 32 33 1.4293 1.4551 1.4279 1.4463 1.426 0.9832 1.4299 0.9801 1.2009 1.4779 1.4009 1.4392 1.3971 1.4394 1.0249 1.3359 1.3975 1.4514 1.3109 1.4198 1.0143 1.0237 1.5612 1.5511 1.1147 1.121 1.5499 1.1138 1.5379 1.1105 1.1033 1.1086 1.4159 1.0799 1.4751 1.0983 1.0921 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 12 12 16 16 16 21 17 20 21 21 35 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 7 6 6 8 8 8 16 2 2 2 31 31 32 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 19 28 34 16 17 17 21 30 30 18 21 35 36 36 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 7 18 18 8 29 29 16 20 20 31 32 33 32 33 33 9 18 18 9 10 10 110.8944 115.1638 110.0327 110.6831 125.3583 129.1781 105.4627 113.7231 121.1328 123.9108 106.9278 124.851 116.0104 113.1608 111.1752 102.5476 118.0303 108.4863 104.6928 113.5134 109.5273 107.4134 108.3888 106.2324 110.7404 110.6339 113.1443 108.1151 110.8942 109.2667 104.0218 112.6552 111.7607 107.725 107.2426 103.5261 112.4496 112.3821 112.8465 108.221 111.6127 104.1206 111.6929 112.2535 108.7174 129.0953 106.9039 123.9923 111.1841 120.9775 127.828 109.5193 129.6868 120.7932 109.5182 110.7691 102.0119 112.0373 110.5257 111.5328 119.3849 128.4864 112.127 124.3835 113.9563 121.6052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 19 19 19 11 11 11 28 28 28 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 21 21 30 30 16 16 30 30 18 18 17 17 21 21 20 20 35 35 36 36 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 7 7 8 8 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 12 12 12 14 14 14 11 11 11 19 19 19 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 17 17 18 18 20 20 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 6 11 23 13 15 25 12 13 22 31 32 33 11 14 24 14 26 27 1 11 23 1 11 23 7 18 7 18 8 29 8 29 6 18 6 18 9 10 9 10 6 29 16 20 5 18 7 10 7 9 7 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 8 20 8 20 5 9 5 9 -118.5483 1.1466 123.0293 -13.8124 107.4506 -133.025 -172.6233 -58.2383 67.0206 65.8331 -58.2357 -177.0534 172.279 -74.2831 49.3454 -87.2206 36.0773 153.1801 177.4379 59.2546 -67.022 -2.1626 -120.3459 113.3775 1.8322 -179.2081 -178.4891 0.4705 179.31 -1.7743 -0.3519 178.5637 -178.7187 2.4819 -10.9309 170.2697 -3.701 173.6316 -171.099 6.2335 0.0781 -178.7449 0.2286 -179.4566 177.6048 -2.8271 4.1655 -172.9722 48.9887 -133.596 179.2225 -3.3622 135.558 -106.8541 18.012 11.7734 129.3613 -105.7726 -107.6285 9.9593 134.8255 -14.3432 -132.2779 106.5037 98.8629 -19.0718 -140.2902 -139.09 102.9753 -18.243 -95.5421 146.5033 17.8594 20.4577 -97.4969 133.8592 142.2716 24.317 -104.3269 -178.4671 58.2835 -64.1234 -60.228 176.5226 54.1158 68.173 -55.0764 -177.4833 -0.4476 179.2704 178.5786 -1.7034 0.7357 -178.7836 -178.919 1.5617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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= 12246 NPrTT= 63321 LenC2= 10771 LenP2D= 34706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.41D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00269 0.00406 0.00746 0.00858 0.01076 0.01112 0.01167 0.01289 0.01326 0.01468 0.01520 0.01576 0.01629 0.01657 0.01692 0.01752 0.01986 0.03106 0.03483 0.03934 0.04366 0.05012 0.05117 0.05144 0.05528 0.05673 0.05772 0.05903 0.05930 0.06252 0.06923 0.07263 0.07654 0.08388 0.10094 0.10353 0.10573 0.11449 0.13676 0.15147 0.15427 0.15683 0.15695 0.15946 0.16007 0.16010 0.16025 0.16043 0.16783 0.17159 0.18311 0.18927 0.21014 0.22308 0.22577 0.23776 0.24156 0.24705 0.24953 0.24977 0.25024 0.25488 0.25562 0.26926 0.28772 0.29846 0.31506 0.32114 0.32226 0.32538 0.32701 0.32782 0.33331 0.33886 0.33998 0.34147 0.34510 0.35248 0.36016 0.36199 0.37005 0.37928 0.38476 0.38604 0.39694 0.41099 0.41299 0.41489 0.42210 0.42705 0.43720 0.44588 0.45219 0.45443 0.46268 0.50765 0.51321 0.52915 0.55704 0.61032 0.93674 RFO step: Lambda=-3.89572431D-07. 1 2 3 0.00141246 0.00000196 0.00000000 0.00000444 0.00000408 0.00000408 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.76335 2.82315 2.75039 2.78281 2.76925 1.87173 2.77918 1.86893 2.38121 2.77913 2.62675 2.68977 2.61850 2.66705 1.95421 2.52838 2.66737 2.72547 2.50106 2.62285 1.92181 1.92292 2.93641 2.93277 2.09989 2.09453 2.92363 2.09214 2.91728 2.09101 2.09125 2.08471 2.65319 2.04969 2.79228 2.08571 2.09480 2.07982 1.90647 1.98621 1.90450 1.91885 2.19360 2.24503 1.83985 1.99897 2.08759 2.17559 1.84550 2.14782 2.13622 2.01706 2.08712 1.89016 2.03662 1.92056 1.79590 1.91660 1.89849 1.88617 1.84908 1.92002 1.98917 1.91694 1.90089 1.86599 1.97091 1.94160 1.77778 1.97662 1.92531 1.85730 1.90291 1.86610 1.97352 1.93908 1.92045 1.91513 1.96262 1.84655 1.91255 1.93723 1.88910 2.23720 1.87745 2.16853 1.95465 2.11550 2.21292 1.90726 2.28734 2.08854 1.91668 1.93723 1.84952 1.93115 1.91337 1.91414 2.11247 2.19026 1.98043 2.18001 2.01326 2.08983 -2.36913 -0.23067 1.82127 -0.18122 1.95268 -2.25485 -3.03760 -1.02301 1.15045 1.17061 -0.97033 -3.04735 -3.08990 -1.14888 1.02698 -1.55144 0.58198 2.64075 -3.10933 1.12361 -1.01461 -0.08743 -2.13768 2.00730 -0.09044 3.05536 -3.13512 0.01067 -3.05165 0.07488 -0.01083 3.11569 3.11551 -0.03092 -0.23491 2.90184 0.02824 -3.12779 -2.89246 0.23470 0.00627 -3.11924 0.00072 -3.12987 3.08749 -0.06234 0.02082 -3.10575 0.31818 -2.83705 -3.13527 -0.00732 2.71371 -1.49796 0.64902 0.54726 2.61878 -1.51742 -1.47187 0.59965 2.74663 -0.63067 -2.70197 1.51399 1.43578 -0.63551 -2.70274 -2.81530 1.39659 -0.67064 -1.48319 2.71141 0.54197 0.51178 -1.57680 2.53695 2.61528 0.52669 -1.64275 3.07471 0.91176 -1.17377 -1.14628 2.97395 0.88842 1.03329 -1.12966 3.06799 -0.00742 3.12463 3.13817 -0.01297 0.03679 -3.09614 -3.09286 0.05740 -0.00001 0.00003 -0.00004 -0.00003 -0.00016 -0.00006 0.00004 -0.00001 -0.00009 -0.00005 -0.00006 0.00000 0.00004 -0.00006 0.00001 0.00005 -0.00004 -0.00008 0.00004 0.00000 0.00002 0.00001 -0.00005 0.00008 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00007 -0.00004 -0.00005 0.00003 0.00002 0.00000 0.00006 -0.00001 -0.00007 0.00002 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00006 0.00004 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00016 0.00004 0.00012 0.00020 -0.00018 -0.00005 0.00011 -0.00004 0.00004 0.00016 -0.00006 -0.00007 0.00007 -0.00004 -0.00018 0.00002 -0.00001 0.00002 0.00011 0.00006 0.00009 0.00006 -0.00004 0.00013 -0.00005 -0.00006 0.00014 0.00003 0.00003 -0.00009 -0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00003 -0.00004 0.00000 0.00007 -0.00001 0.00027 0.00011 -0.00014 0.00014 0.00002 0.00005 0.00008 -0.00009 -0.00001 0.00001 -0.00023 -0.00014 -0.00029 -0.00013 -0.00001 -0.00001 0.00008 0.00017 -0.00007 0.00038 0.00021 -0.00010 -0.00021 -0.00022 -0.00004 -0.00017 -0.00001 0.00015 0.00003 0.00003 -0.00005 -0.00015 0.00021 -0.00018 0.00003 0.00022 -0.00013 0.00013 -0.00008 -0.00019 0.00005 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-0.00197 -0.00016 -0.00062 -0.00037 0.00028 0.00069 0.00049 -0.00003 0.00037 0.00018 -0.00070 -0.00049 -0.00044 -0.00023 0.00037 0.00053 0.00012 0.00029 -0.00023 -0.00048 -0.00010 -0.00034 0.00062 -0.00083 0.00047 -0.00098 0.00003 -0.00014 -0.00018 0.00052 -0.00050 -0.00053 -0.00010 0.00141 0.00416 0.00280 0.00069 -0.00068 0.00204 0.00159 0.00186 0.00213 0.00168 0.00195 0.00202 0.00157 0.00184 -0.00125 -0.00089 -0.00088 -0.00136 -0.00100 -0.00099 -0.00130 -0.00094 -0.00094 -0.00023 -0.00014 -0.00024 -0.00042 -0.00032 -0.00043 -0.00033 -0.00023 -0.00034 -0.00071 -0.00029 -0.00018 -0.00070 -0.00029 -0.00017 -0.00072 -0.00031 -0.00020 0.00026 -0.00035 0.00046 -0.00015 -0.00015 -0.00012 0.00061 0.00064 -0.00017 0.00012 0.00001 0.00021 -0.00044 -0.00011 0.00024 -0.00003 0.00000 0.00002 -0.00012 -0.00005 0.00005 -0.00024 -0.00011 0.00008 -0.00005 -0.00011 0.00016 0.00008 0.00013 0.00007 -0.00024 0.00029 -0.00006 0.00002 0.00013 -0.00003 -0.00009 -0.00006 0.00000 -0.00002 -0.00004 -0.00001 0.00011 0.00005 -0.00014 0.00002 -0.00007 -0.00016 0.00048 0.00028 0.00008 -0.00004 -0.00004 0.00003 0.00014 -0.00010 -0.00007 -0.00010 -0.00054 -0.00043 -0.00068 -0.00002 0.00006 -0.00016 -0.00033 0.00031 0.00015 0.00009 0.00004 0.00012 -0.00021 -0.00003 0.00000 -0.00018 -0.00029 0.00038 -0.00007 0.00016 -0.00006 -0.00010 0.00008 -0.00016 0.00010 0.00009 -0.00002 -0.00006 -0.00021 0.00033 -0.00013 0.00012 -0.00002 0.00003 0.00007 -0.00009 0.00004 0.00015 -0.00018 0.00000 -0.00005 0.00004 -0.00007 -0.00004 -0.00010 0.00006 -0.00013 0.00028 0.00011 -0.00008 -0.00003 0.00008 -0.00010 0.00001 -0.00104 -0.00121 -0.00113 0.00075 0.00085 0.00078 0.00011 -0.00028 -0.00016 0.00133 0.00133 0.00108 -0.00348 -0.00381 -0.00380 -0.00015 -0.00051 -0.00044 0.00036 0.00037 0.00054 0.00038 0.00038 0.00056 -0.00048 0.00013 -0.00049 0.00012 -0.00044 -0.00007 -0.00042 -0.00005 0.00001 -0.00069 0.00036 -0.00035 0.00048 -0.00089 0.00008 -0.00129 0.00053 0.00014 -0.00044 0.00050 -0.00125 -0.00122 0.00052 0.00195 0.00667 0.00538 0.00076 -0.00053 0.00100 0.00102 0.00083 0.00112 0.00114 0.00095 0.00098 0.00100 0.00081 -0.00082 -0.00039 -0.00036 -0.00104 -0.00061 -0.00058 -0.00078 -0.00036 -0.00032 0.00031 0.00023 0.00011 -0.00005 -0.00014 -0.00025 0.00007 -0.00001 -0.00013 -0.00028 0.00012 0.00016 -0.00029 0.00010 0.00014 -0.00012 0.00028 0.00032 0.00019 -0.00063 0.00077 -0.00005 -0.00002 -0.00005 0.00101 0.00097 2.76318 2.82327 2.75040 2.78302 2.76881 1.87162 2.77942 1.86890 2.38120 2.77915 2.62663 2.68972 2.61855 2.66682 1.95410 2.52846 2.66732 2.72536 2.50122 2.62294 1.92194 1.92298 2.93617 2.93306 2.09984 2.09455 2.92376 2.09210 2.91719 2.09095 2.09124 2.08469 2.65315 2.04968 2.79239 2.08576 2.09466 2.07984 1.90640 1.98606 1.90498 1.91913 2.19368 2.24499 1.83981 1.99900 2.08773 2.17548 1.84543 2.14772 2.13568 2.01663 2.08644 1.89014 2.03668 1.92041 1.79557 1.91692 1.89864 1.88626 1.84912 1.92014 1.98897 1.91691 1.90088 1.86581 1.97062 1.94199 1.77771 1.97678 1.92525 1.85720 1.90298 1.86594 1.97362 1.93917 1.92043 1.91506 1.96241 1.84688 1.91242 1.93735 1.88908 2.23722 1.87751 2.16844 1.95469 2.11564 2.21274 1.90726 2.28728 2.08858 1.91661 1.93719 1.84943 1.93120 1.91324 1.91442 2.11258 2.19018 1.98040 2.18008 2.01315 2.08984 -2.37017 -0.23187 1.82014 -0.18046 1.95353 -2.25407 -3.03748 -1.02329 1.15029 1.17194 -0.96899 -3.04627 -3.09338 -1.15269 1.02318 -1.55159 0.58148 2.64031 -3.10897 1.12397 -1.01406 -0.08705 -2.13729 2.00786 -0.09091 3.05549 -3.13561 0.01079 -3.05209 0.07480 -0.01125 3.11564 3.11552 -0.03162 -0.23455 2.90150 0.02872 -3.12868 -2.89238 0.23341 0.00680 -3.11910 0.00028 -3.12937 3.08624 -0.06355 0.02134 -3.10380 0.32486 -2.83167 -3.13451 -0.00785 2.71470 -1.49694 0.64985 0.54838 2.61992 -1.51647 -1.47089 0.60065 2.74744 -0.63149 -2.70236 1.51363 1.43474 -0.63612 -2.70332 -2.81609 1.39623 -0.67096 -1.48288 2.71164 0.54208 0.51173 -1.57694 2.53669 2.61535 0.52667 -1.64288 3.07443 0.91187 -1.17362 -1.14657 2.97405 0.88857 1.03317 -1.12939 3.06831 -0.00723 3.12400 3.13894 -0.01302 0.03677 -3.09620 -3.09185 0.05837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000028 0.008703 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.607047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 19 19 12 14 11 19 13 28 15 34 20 12 16 17 16 21 30 17 18 20 21 21 35 36 12 13 22 23 14 24 15 25 26 27 18 29 20 31 32 33 1.4623 1.4939 1.4554 1.4726 1.4654 0.9905 1.4707 0.989 1.2601 1.4707 1.39 1.4234 1.3856 1.4113 1.0341 1.338 1.4115 1.4423 1.3235 1.388 1.017 1.0176 1.5539 1.552 1.1112 1.1084 1.5471 1.1071 1.5438 1.1065 1.1066 1.1032 1.404 1.0846 1.4776 1.1037 1.1085 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 11 13 15 12 12 16 16 16 21 17 20 21 21 35 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 26 6 6 7 6 6 8 8 8 16 2 2 2 31 31 32 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 14 19 28 34 16 17 17 21 30 30 18 21 35 36 36 12 13 22 13 22 22 6 11 23 11 23 23 11 14 24 14 24 24 13 15 25 15 25 25 14 26 27 26 27 27 7 18 18 8 29 29 16 20 20 31 32 33 32 33 33 9 18 18 9 10 10 109.2325 113.8016 109.1196 109.942 125.6838 128.6306 105.4156 114.5324 119.6101 124.6518 105.7394 123.0609 122.3966 115.5692 119.5832 108.2982 116.6898 110.0403 102.8973 109.8132 108.7756 108.0696 105.9444 110.009 113.9712 109.8327 108.9129 106.9132 112.9246 111.2457 101.8595 113.2517 110.3121 106.4157 109.0287 106.9198 113.0743 111.1009 110.0338 109.7286 112.4497 105.7997 109.5812 110.9951 108.2377 128.1818 107.5699 124.2478 111.9934 121.2092 126.791 109.2778 131.0547 119.6647 109.8179 110.9952 105.9699 110.6466 109.6283 109.6723 121.0353 125.4926 113.4702 124.9051 115.3511 119.7387 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 19 19 19 11 11 11 28 28 28 34 34 34 16 16 16 17 17 17 12 12 17 17 12 12 16 16 21 21 30 30 16 16 30 30 18 18 17 17 21 21 20 20 35 35 36 36 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 3 3 3 11 11 11 24 24 24 1 1 1 13 13 13 25 25 25 6 6 7 7 8 8 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 12 12 12 14 14 14 11 11 11 19 19 19 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 21 21 21 21 17 17 18 18 20 20 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 6 11 23 13 15 25 12 13 22 31 32 33 11 14 24 14 26 27 1 11 23 1 11 23 7 18 7 18 8 29 8 29 6 18 6 18 9 10 9 10 6 29 16 20 5 18 7 10 7 9 7 9 1 6 23 1 6 23 1 6 23 3 14 24 3 14 24 3 14 24 1 15 25 1 15 25 1 15 25 4 26 27 4 26 27 4 26 27 8 20 8 20 5 9 5 -135.741 -13.2162 104.351 -10.3829 111.8801 -129.1934 -174.0416 -58.614 65.9162 67.0713 -55.5956 -174.6001 -177.0381 -65.8259 58.8418 -88.891 33.3452 151.3038 -178.1514 64.3779 -58.1327 -5.0091 -122.4798 115.0097 -5.1816 175.059 -179.6291 0.6115 -174.8467 4.2901 -0.6207 178.5162 178.5057 -1.7718 -13.4591 166.2634 1.6183 -179.209 -165.7256 13.4472 0.359 -178.7192 0.0414 -179.3286 176.9 -3.5716 1.1927 -177.9463 18.2305 -162.5508 -179.6378 -0.4192 155.4839 -85.8269 37.1863 31.3558 150.045 -86.9419 -84.3319 34.3573 157.3704 -36.1349 -154.8114 86.7453 82.2644 -36.4121 -154.8554 -161.305 80.0185 -38.4248 -84.9806 155.3521 31.0527 29.323 -90.3443 145.3563 149.8443 30.177 -94.1224 176.1678 52.2398 -67.2522 -65.677 170.3949 50.903 59.2031 -64.7249 175.7831 -0.4249 179.0284 179.8039 -0.7428 2.1079 -177.3958 -177.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 282.14819999999986 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0.51560 0.25690 0.51302 0.24666 0.48782 0.15561 0.51129 0.20871 0.47744 0.16246 0.50850 0.22630 0.51920 0.27204 0.51578 0.25561 0.49148 0.15754 0.50195 0.20503 0.48872 0.17793 11.8164 7.1863 -0.7169 13.8486 -123.7187 -117.1242 -128.8720 -31.1823 7.4788 5.1316 -0.4804 6.1141 -5.6337 -31.1823 7.4788 5.1316 280.7360 57.7539 -7.9666 16.6299 71.5221 -34.3818 -29.5423 1.7792 -3.7022 13.9093 -5260.5367 -2102.6080 -491.2942 -568.1509 165.9131 -298.9585 -59.6778 69.3816 -76.5708 -1162.9406 -1126.7526 -483.4665 75.5377 55.3645 34.0609 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 0 282.14819999999986 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639004 0.000000 3.160549 2.763921 0.000000 3.768260 5.378565 4.157448 0.000000 6.981714 6.810808 8.941485 9.673465 0.000000 2.373861 3.201322 4.458122 5.481145 4.689460 0.000000 4.512103 2.837546 5.231288 7.236616 4.176688 2.496680 0.000000 4.149164 5.326575 6.715152 6.958072 3.136730 2.289652 3.627786 0.000000 6.466017 5.202749 7.640769 9.200820 2.354114 4.125729 2.425133 3.817239 0.000000 6.829604 4.372500 6.971908 9.335999 4.698064 4.851590 2.365535 5.536582 2.345319 0.000000 2.408580 1.455445 2.424730 4.094458 6.774040 2.536581 3.347090 4.708319 5.617875 5.351856 0.000000 1.462300 2.439872 3.015698 4.629745 6.106599 1.470654 3.107916 3.711883 5.229048 5.387763 1.553882 0.000000 2.435536 2.560470 1.465424 3.053438 8.216325 3.722367 4.853334 5.859766 7.152374 6.809384 1.551957 2.428921 0.000000 1.493946 3.730352 2.511429 2.465536 8.154067 3.546850 5.383516 5.394974 7.497574 7.591987 2.406044 2.410274 1.547121 0.000000 2.473650 4.660215 3.838982 1.470677 8.340265 4.125986 6.103981 5.531504 7.980866 8.325213 3.233609 3.418071 2.578545 1.543756 0.000000 3.718229 3.331841 5.275574 6.643326 3.670829 1.390016 1.385649 2.296119 2.749793 3.603541 3.223125 2.545549 4.661499 4.795361 5.357894 0.000000 2.828639 4.583137 5.562871 5.770066 4.378279 1.423364 3.598390 1.337962 4.565007 5.830740 3.727120 2.608150 4.692208 4.095504 4.318178 2.238293 0.000000 4.569389 4.704054 6.575419 7.438526 2.435809 2.254250 2.465964 1.411510 2.441506 4.152326 4.467498 3.679999 5.849745 5.751123 6.080137 1.404010 2.192506 0.000000 4.801128 1.472601 3.177897 5.613633 7.852266 4.557530 3.945766 6.587331 6.121437 4.946888 2.452918 3.792807 3.055663 4.502080 5.246315 4.605814 5.882829 5.914595 0.000000 6.008551 5.578653 7.755816 8.780662 1.260079 3.651659 2.918453 2.629700 1.442259 3.695710 5.622102 5.001545 7.094927 7.149484 7.467396 2.491603 3.647480 1.477609 6.645979 0.000000 5.869256 4.063542 6.583215 8.548069 3.564552 3.696093 1.411343 4.154224 1.323505 1.387955 4.705773 4.497094 6.228659 6.775917 7.414670 2.352849 4.527674 2.764801 4.940377 2.431961 0.000000 2.866854 2.112241 3.365068 3.921402 6.457512 2.640106 3.486778 4.468655 5.487934 5.451799 1.111215 2.195426 2.180254 2.794496 3.068034 3.227471 3.608421 4.277608 2.768521 5.387399 4.720376 0.000000 2.115649 2.513494 2.914582 5.419732 6.412802 2.120703 3.128143 4.263432 5.316817 5.217647 2.181636 1.108376 2.885185 3.041149 4.303876 2.860278 3.284138 4.064178 3.921895 5.264281 4.474889 3.075562 0.000000 3.353243 3.091848 2.132830 2.619627 8.841670 4.544613 5.537983 6.568362 7.776146 7.359478 2.234020 3.402137 1.107110 2.192815 2.641835 5.406928 5.448069 6.553294 3.097095 7.745211 6.850476 2.443691 3.948999 0.000000 2.102008 4.500822 2.613766 2.715941 9.049424 4.400682 6.243866 6.211032 8.396503 8.427859 3.328664 3.186460 2.202401 1.106513 2.185845 5.677065 4.879810 6.630921 5.224241 8.049175 7.649706 3.858869 3.541165 2.779518 0.000000 2.654537 5.498222 4.666253 2.151869 8.370166 4.347392 6.588178 5.395086 8.292641 8.891050 4.045821 3.851375 3.520637 2.180122 1.106640 5.654654 4.194466 6.179199 6.233084 7.606890 7.864876 3.884172 4.719670 3.722407 2.550153 0.000000 2.795790 4.359379 4.209120 2.064796 7.658588 3.779126 5.591312 5.044164 7.325722 7.741721 2.970668 3.350582 2.777880 2.195574 1.103179 4.855010 3.973965 5.508090 4.889918 6.814771 6.817201 2.442701 4.377470 2.726058 3.106526 1.790472 0.000000 3.654271 3.731659 0.990476 4.021978 9.851667 5.283530 6.212066 7.492486 8.614953 7.955193 3.298417 3.823550 2.019739 2.745542 3.979916 6.195663 6.277795 7.459152 3.976304 8.684400 7.570316 4.140095 3.737092 2.396221 2.485993 4.765507 4.541121 0.000000 2.552313 5.142578 5.612999 5.296840 5.304552 2.191431 4.588668 2.169071 5.646603 6.872115 4.060642 2.912954 4.696447 3.765963 3.832050 3.269106 1.084650 3.252513 6.406470 4.680706 5.591998 3.963843 3.635402 5.428290 4.422056 3.467244 3.673313 6.190460 0.000000 4.333846 1.914452 4.450265 6.803822 5.189999 2.772393 1.034124 4.386280 3.360162 2.635943 2.750624 2.877164 4.198180 4.977284 5.808628 2.098916 4.087699 3.376543 2.974834 3.935014 2.172790 3.055547 2.818000 4.838654 5.807428 6.434452 5.352851 5.440682 4.960701 0.000000 4.892388 2.118678 2.609717 5.284452 8.819527 5.153841 4.868848 7.306191 7.137639 5.951293 2.774755 4.128556 2.778461 4.322311 5.143080 5.421089 6.453453 6.762881 1.103708 7.604728 5.945690 3.251512 4.189743 2.673386 4.863193 6.177203 4.978947 3.226624 6.833581 3.882470 0.000000 5.089131 2.137083 3.870107 5.418895 7.751705 4.729905 4.204734 6.561794 6.166053 5.187701 2.706388 4.165095 3.358300 4.705499 5.126840 4.750716 5.928927 5.927783 1.108521 6.615566 5.105682 2.559054 4.547274 3.135162 5.548576 6.133645 4.582269 4.605860 6.448176 3.373584 1.819285 0.000000 5.658806 2.066809 3.963690 6.711815 7.961391 5.140672 3.987886 7.078686 6.002326 4.452787 3.358762 4.506159 4.070043 5.501136 6.315343 4.928930 6.513119 6.221490 1.100596 6.749795 4.747484 3.700357 4.450105 4.173839 6.184683 7.276475 5.942205 4.760229 7.147667 2.996502 1.801549 1.805977 0.000000 4.159357 6.160813 4.611484 0.988995 10.367160 6.108673 8.004275 7.522393 9.977193 10.158363 4.866386 5.219356 3.707068 2.889361 2.033018 7.350198 6.293145 8.110857 6.448451 9.499155 9.342041 4.803785 5.930148 3.383767 2.777559 2.301576 2.857903 4.303293 5.686229 7.588194 6.038623 6.333659 7.536950 0.000000 6.758691 3.981654 6.476015 9.209559 5.606932 5.036734 2.592404 6.081731 3.262745 1.016976 5.150866 5.297391 6.499855 7.417254 8.281663 3.955111 6.178276 4.760624 4.449091 4.531164 2.114988 5.410366 4.988734 7.049940 8.182149 8.921470 7.783226 7.437330 7.163720 2.488822 5.375807 4.857739 3.816438 10.015263 0.000000 7.778518 5.374834 7.987495 10.283623 4.729806 5.709348 3.274524 6.109495 2.494411 1.017563 6.340892 6.351578 7.812154 8.575170 9.260963 4.392390 6.569374 4.698780 5.873167 3.935782 2.044744 6.378926 6.189516 8.339317 9.423670 9.800395 8.635730 8.969817 7.636089 3.641818 6.889240 6.049896 5.315881 11.117373 1.758250 0.000000 0.5376632 0.1934222 0.1535553 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= 232 232 232 232 232 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= 12246 NPrTT= 63321 LenC2= 10718 LenP2D= 34486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.39D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.26159118853 -1075.41323447704 0.848356711497 -1076.23141031562 -0.818175838580 -1076.59662901053 -0.365218694917 -1076.63284907313 -0.036220062598 -1076.65725081569 -0.024401742555 -1076.66161187884 -0.004361063156 -1076.66218361661 -0.000571737769 -1076.66224774328 -0.000064126672 -1076.66225449247 -0.000006749186 -1076.66216502676 0.000089465713 -1076.66216463745 0.000000389308 -1076.66216553151 -0.000000894061 -1076.66216558810 -0.000000056593 -1076.66216563513 -0.000000047025 -1076.66216563717 -0.000000002039 -1076.66216563729 -0.000000000124 -1076.66216563728 0.000000000009 -1076.66216563736 -0.000000000077 -1076.66216564 19 1.072588054957e+03 -6.095856010891e+03 2.158247295093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64891105e+00 2.82730426e+00 -2.82048756e-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 8 8 7 7 7 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 -0.003014863 -0.003847719 -0.014109523 -0.004951764 0.005248956 -0.008940763 0.010573866 0.020630321 -0.012977888 0.018593455 0.000821054 0.020695722 -0.055139261 -0.062524433 0.015761534 -0.016294490 -0.002449826 0.001669825 -0.009919079 -0.009567700 0.005502985 0.002982578 -0.008767892 -0.000971397 -0.001215645 0.009121630 0.003496479 -0.004904118 -0.011448661 -0.006133488 -0.006043920 -0.007624038 -0.006201742 -0.008497752 -0.007698483 -0.002903863 0.002830092 -0.010004772 0.007885823 -0.000163984 -0.010354828 0.003310804 -0.007840588 0.000297143 -0.000511245 0.000721244 -0.002898831 -0.003579164 -0.003022782 0.016106386 0.001589604 0.003364320 0.006914850 -0.000991059 0.000510095 0.012133642 -0.006639989 0.053095929 0.057200200 -0.015569234 0.011678714 0.006936761 -0.001638362 0.001155490 -0.005896005 -0.003564418 -0.002820495 0.001659391 0.013370347 -0.004573213 -0.004993801 -0.003597933 0.003476766 0.000220804 0.009291806 -0.003072339 -0.000691268 -0.004189176 -0.001481524 0.001584779 -0.006886637 0.004855199 -0.000742576 0.000131567 0.001920478 -0.002455096 -0.001056234 0.001888365 0.002891908 0.000525960 0.001283747 0.001917134 0.002470441 -0.002809473 0.001097574 0.011125261 0.001244071 0.006999023 0.005682621 0.006829435 -0.002562720 -0.001300088 0.008300729 0.008035045 -0.004609185 0.000460716 -0.005287949 0.003860607 0.062524433 0.013121619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.68537316785 -1076.68543569403 -0.000062526182 -1076.68543250589 0.000003188142 -1076.68543763730 -0.000005131417 -1076.68548934282 -0.000051705516 -1076.68548930351 0.000000039306 -1076.68548976972 -0.000000466204 -1076.68548992205 -0.000000152331 -1076.68548993949 -0.000000017438 -1076.68548994069 -0.000000001199 -1076.68548994083 -0.000000000139 -1076.68548994088 -0.000000000051 -1076.68548994085 0.000000000031 -1076.68548994 13 1.072024270976e+03 -6.068075541752e+03 2.144667905715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820990 -18.812554 -18.804208 -18.800922 -18.699511 -14.074252 -14.056081 -14.024439 -13.989774 -13.968615 -10.031588 -10.019929 -10.005267 -10.000834 -9.996980 -9.986130 -9.983826 -9.974725 -9.972688 -9.955755 -9.919407 -1.008442 -0.984253 -0.970443 -0.966133 -0.955314 -0.922238 -0.901810 -0.842785 -0.824180 -0.793794 -0.756717 -0.732854 -0.690353 -0.663995 -0.649706 -0.599561 -0.595175 -0.592953 -0.572903 -0.554515 -0.535400 -0.522707 -0.515040 -0.497182 -0.484429 -0.483969 -0.462206 -0.456915 -0.450154 -0.444323 -0.438496 -0.429588 -0.423637 -0.418004 -0.410817 -0.402723 -0.395743 -0.388340 -0.370129 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2.622727 1.807816 2.038063 1.974710 2.053520 2.665400 2.227741 2.533547 3.023393 2.671185 2.263631 2.798649 2.529650 2.373847 2.203175 2.093417 2.239419 2.259740 2.569685 2.387799 2.473399 2.562261 2.651756 2.664760 2.718605 2.668588 2.886594 2.693022 2.829575 2.690299 2.629981 2.837377 2.669533 2.714382 2.835036 2.820676 2.735362 3.026890 2.844363 2.768471 2.849517 2.736332 2.822741 2.720865 2.905817 2.865190 2.810639 2.747672 2.647550 2.725698 2.773767 2.794864 2.712358 2.632052 2.857788 2.963363 3.029005 2.947678 2.943836 2.880060 3.135751 3.200149 3.495081 3.210987 3.380766 3.886753 3.935896 4.018204 4.327886 4.643415 5.087376 5.132426 5.131623 5.182008 57.406014 57.412075 57.404782 57.404752 57.395381 57.398011 57.400410 57.399427 57.389705 57.373145 57.396481 80.072209 80.074868 80.070962 80.071486 80.068487 105.852154 105.848066 105.842369 105.842031 105.842820 1.072024270976D+03 PT4744.500S 2017-10-24T22:52:27.000+02:00 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 O O N N N 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 -0.258002 -0.279226 -0.446331 -0.431588 -0.160898 -0.220098 -0.444140 -0.033025 -0.054127 -0.598846 -0.095270 -0.119912 -0.141605 -0.109536 -0.395738 0.339842 -0.216212 -0.155640 -0.517735 0.018497 0.108653 0.261835 0.289757 0.261752 0.253188 0.227506 0.240319 0.356570 0.279999 0.360095 0.265202 0.208758 0.228609 0.350982 0.293019 0.333347 0.00000 -14.07425 -14.05608 -14.02444 -13.98977 -13.96861 -10.03159 -10.01993 -10.00527 -10.00083 -9.99698 -9.98613 -9.98383 -9.97472 -9.97269 -9.95576 -9.91941 -1.00844 -0.98425 -0.97044 -0.96613 -0.95531 -0.92224 -0.90181 -0.84278 -0.82418 -0.79379 -0.75672 -0.73285 -0.69035 -0.66400 -0.64971 -0.59956 -0.59517 -0.59295 -0.57290 -0.55451 -0.53540 -0.52271 -0.51504 -0.49718 -0.48443 -0.48397 -0.46221 -0.45691 -0.45015 -0.44432 -0.43850 -0.42959 -0.42364 -0.41800 -0.41082 -0.40272 -0.39574 -0.38834 -0.37013 -0.35757 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0.27268 0.88881 0.84647 0.75970 0.16969 0.08850 0.18520 1.17443 0.81440 0.78203 0.17744 0.84276 0.87932 0.80802 0.20783 -0.01317 0.18312 0.51182 0.23160 0.50935 0.21215 0.51230 0.21780 0.51515 0.23853 0.51210 0.25285 0.51523 0.25414 0.48623 0.16399 0.50932 0.20915 0.46766 0.16043 0.51092 0.23165 0.51166 0.26985 0.51329 0.25518 0.48725 0.15842 0.49427 0.20148 0.48466 0.16657 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 O O N N N 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 -0.275407 -0.319684 -0.440887 -0.440064 -0.218313 -0.212803 -0.445414 -0.031854 -0.063622 -0.622775 -0.058622 -0.087131 -0.163148 -0.098106 -0.384940 0.354238 -0.230323 -0.145954 -0.506342 0.012273 0.143836 0.256581 0.278508 0.269900 0.246322 0.235056 0.230629 0.349777 0.281530 0.371916 0.257433 0.218494 0.231535 0.354330 0.304256 0.348776 0.00000 5.63315524e+00 3.02824434e+00 4.67463015e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.3181 7.6970 0.1188 16.2562 -137.7053 -112.4084 -125.7215 -30.8511 -0.8325 4.6873 -12.4269 12.8700 -0.4431 -30.8511 -0.8325 4.6873 361.6749 65.6876 7.8933 27.0374 69.1570 -56.7330 -16.8435 1.8702 16.7460 9.4409 -6198.0702 -1887.7130 -473.1183 -525.6398 -204.4535 -262.1044 -58.0302 -47.1065 -96.1833 -1202.4614 -1176.6538 -444.4689 15.4441 9.5837 72.2290 0 -1076.6854899 3.035E-9 5.233E-5 -9.2390814,9.5685376,-0.3294562,-22.9370129,-0.6189724,3.4848617 C01 [X(C11H15N5O5)] 5.6331552 3.0282443 0.0467463 @ -0.000049179 -0.000030918 -0.000037225 -0.000023547 -0.000039664 0.000039688 0.000022010 -0.000248134 0.000017679 0.000055941 -0.000006904 -0.000030774 0.000079405 0.000053746 -0.000007274 -0.000008260 0.000085434 0.000064971 -0.000024213 0.000051745 0.000025736 -0.000061311 0.000013373 0.000099906 -0.000031784 -0.000083354 -0.000041561 0.000036617 -0.000035480 0.000115878 -0.000081367 0.000049128 0.000012078 0.000068146 -0.000002985 0.000007332 0.000083883 0.000143501 -0.000031936 0.000050422 0.000014053 0.000035998 -0.000078640 0.000026442 0.000039928 0.000019077 -0.000090093 -0.000040846 0.000042289 0.000023213 -0.000083790 0.000076833 -0.000035758 -0.000067118 -0.000011953 -0.000023210 0.000068275 -0.000149380 0.000052915 0.000056119 0.000086709 -0.000005256 -0.000082226 -0.000034684 0.000026142 -0.000008301 0.000011265 0.000006777 -0.000004317 0.000011368 -0.000030560 -0.000025785 -0.000015209 -0.000007221 -0.000011943 0.000009199 -0.000000190 -0.000012834 -0.000011092 -0.000027166 -0.000020592 -0.000046075 0.000061450 0.000031919 -0.000014211 0.000000949 -0.000001585 -0.000001488 0.000022391 0.000027186 0.000011453 -0.000002427 -0.000017497 0.000012873 0.000000011 -0.000040554 -0.000014086 -0.000005475 -0.000023816 -0.000001113 -0.000001937 0.000012691 -0.000015904 0.000025108 -0.000059351 -0.000003997 0.000020351 -0.000006054 282.14819999999986 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000188959 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14819999999986 0 1 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3153.inp" -scrdir="/scratch/" chk=000188959-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 000188959 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 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 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| 0.000291 0.000084 0.064902 0.016823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.299768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.6978601006 240 564 240 78 78 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 0 282.14819999999986 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639004 0.000000 3.160549 2.763921 0.000000 3.768260 5.378565 4.157448 0.000000 6.981714 6.810809 8.941485 9.673466 0.000000 2.373861 3.201322 4.458122 5.481145 4.689461 0.000000 4.512103 2.837547 5.231288 7.236616 4.176688 2.496681 0.000000 4.149164 5.326574 6.715152 6.958072 3.136730 2.289652 3.627786 0.000000 6.466016 5.202748 7.640768 9.200819 2.354114 4.125728 2.425132 3.817238 0.000000 6.829604 4.372500 6.971908 9.336000 4.698065 4.851590 2.365534 5.536582 2.345319 0.000000 2.408580 1.455444 2.424730 4.094458 6.774041 2.536581 3.347091 4.708319 5.617874 5.351856 0.000000 1.462300 2.439871 3.015698 4.629745 6.106599 1.470654 3.107916 3.711883 5.229047 5.387763 1.553881 0.000000 2.435536 2.560470 1.465424 3.053438 8.216326 3.722368 4.853334 5.859767 7.152374 6.809385 1.551957 2.428921 0.000000 1.493946 3.730352 2.511430 2.465536 8.154067 3.546850 5.383516 5.394974 7.497573 7.591988 2.406044 2.410274 1.547121 0.000000 2.473651 4.660214 3.838983 1.470677 8.340265 4.125986 6.103982 5.531504 7.980866 8.325213 3.233609 3.418071 2.578545 1.543755 0.000000 3.718228 3.331841 5.275573 6.643326 3.670830 1.390016 1.385650 2.296118 2.749793 3.603541 3.223125 2.545548 4.661499 4.795361 5.357894 0.000000 2.828639 4.583138 5.562871 5.770067 4.378279 1.423364 3.598390 1.337961 4.565007 5.830740 3.727120 2.608150 4.692209 4.095504 4.318179 2.238293 0.000000 4.569388 4.704054 6.575418 7.438526 2.435809 2.254249 2.465964 1.411510 2.441506 4.152326 4.467498 3.679999 5.849745 5.751123 6.080136 1.404010 2.192506 0.000000 4.801129 1.472601 3.177897 5.613633 7.852266 4.557531 3.945767 6.587331 6.121436 4.946888 2.452919 3.792807 3.055664 4.502081 5.246315 4.605814 5.882829 5.914595 0.000000 6.008551 5.578653 7.755816 8.780663 1.260079 3.651659 2.918453 2.629700 1.442259 3.695710 5.622102 5.001545 7.094928 7.149484 7.467396 2.491604 3.647480 1.477609 6.645979 0.000000 5.869256 4.063542 6.583214 8.548069 3.564552 3.696093 1.411343 4.154224 1.323504 1.387955 4.705774 4.497094 6.228659 6.775917 7.414671 2.352849 4.527674 2.764801 4.940377 2.431961 0.000000 2.866854 2.112240 3.365068 3.921402 6.457512 2.640105 3.486778 4.468655 5.487933 5.451799 1.111215 2.195426 2.180254 2.794496 3.068034 3.227471 3.608421 4.277608 2.768522 5.387399 4.720376 0.000000 2.115649 2.513494 2.914582 5.419733 6.412802 2.120703 3.128143 4.263432 5.316816 5.217647 2.181636 1.108375 2.885186 3.041149 4.303876 2.860277 3.284138 4.064178 3.921896 5.264280 4.474889 3.075561 0.000000 3.353243 3.091847 2.132830 2.619627 8.841670 4.544613 5.537984 6.568361 7.776145 7.359478 2.234020 3.402137 1.107110 2.192815 2.641835 5.406928 5.448069 6.553294 3.097095 7.745211 6.850476 2.443690 3.948999 0.000000 2.102008 4.500822 2.613767 2.715940 9.049424 4.400682 6.243866 6.211032 8.396502 8.427859 3.328664 3.186460 2.202401 1.106513 2.185844 5.677064 4.879810 6.630920 5.224241 8.049175 7.649705 3.858869 3.541165 2.779517 0.000000 2.654538 5.498222 4.666253 2.151869 8.370167 4.347392 6.588179 5.395087 8.292641 8.891051 4.045821 3.851376 3.520637 2.180122 1.106640 5.654654 4.194467 6.179199 6.233085 7.606891 7.864877 3.884173 4.719670 3.722407 2.550153 0.000000 2.795790 4.359378 4.209120 2.064796 7.658589 3.779126 5.591312 5.044164 7.325721 7.741720 2.970668 3.350582 2.777879 2.195573 1.103179 4.855010 3.973965 5.508090 4.889918 6.814771 6.817201 2.442700 4.377469 2.726057 3.106525 1.790472 0.000000 3.654271 3.731659 0.990477 4.021978 9.851668 5.283530 6.212066 7.492485 8.614953 7.955193 3.298417 3.823550 2.019738 2.745543 3.979916 6.195663 6.277795 7.459151 3.976304 8.684400 7.570315 4.140095 3.737092 2.396221 2.485994 4.765507 4.541120 0.000000 2.552312 5.142577 5.612999 5.296840 5.304553 2.191430 4.588668 2.169071 5.646603 6.872115 4.060642 2.912953 4.696447 3.765962 3.832049 3.269105 1.084650 3.252513 6.406470 4.680707 5.591998 3.963842 3.635401 5.428290 4.422055 3.467244 3.673313 6.190460 0.000000 4.333846 1.914452 4.450265 6.803822 5.189999 2.772394 1.034124 4.386280 3.360161 2.635943 2.750624 2.877164 4.198180 4.977284 5.808628 2.098916 4.087699 3.376543 2.974834 3.935014 2.172789 3.055547 2.818000 4.838654 5.807428 6.434453 5.352851 5.440682 4.960701 0.000000 4.892388 2.118678 2.609716 5.284452 8.819528 5.153841 4.868848 7.306191 7.137639 5.951294 2.774755 4.128556 2.778461 4.322311 5.143080 5.421089 6.453453 6.762881 1.103708 7.604728 5.945690 3.251512 4.189744 2.673386 4.863192 6.177203 4.978946 3.226624 6.833580 3.882470 0.000000 5.089132 2.137083 3.870107 5.418896 7.751705 4.729905 4.204734 6.561794 6.166053 5.187702 2.706389 4.165095 3.358300 4.705499 5.126841 4.750717 5.928928 5.927784 1.108521 6.615567 5.105683 2.559054 4.547275 3.135162 5.548575 6.133645 4.582269 4.605860 6.448176 3.373584 1.819284 0.000000 5.658806 2.066809 3.963689 6.711815 7.961391 5.140672 3.987886 7.078686 6.002326 4.452788 3.358761 4.506159 4.070043 5.501135 6.315343 4.928931 6.513120 6.221490 1.100595 6.749795 4.747484 3.700357 4.450105 4.173839 6.184683 7.276475 5.942205 4.760229 7.147667 2.996502 1.801549 1.805977 0.000000 4.159356 6.160813 4.611484 0.988995 10.367160 6.108673 8.004275 7.522392 9.977192 10.158363 4.866385 5.219355 3.707067 2.889361 2.033018 7.350197 6.293145 8.110856 6.448451 9.499155 9.342041 4.803785 5.930148 3.383767 2.777559 2.301575 2.857903 4.303292 5.686229 7.588194 6.038623 6.333659 7.536950 0.000000 6.758691 3.981654 6.476015 9.209560 5.606933 5.036734 2.592405 6.081732 3.262745 1.016976 5.150866 5.297391 6.499855 7.417254 8.281664 3.955112 6.178277 4.760625 4.449091 4.531164 2.114988 5.410366 4.988734 7.049940 8.182149 8.921471 7.783226 7.437330 7.163720 2.488823 5.375807 4.857739 3.816438 10.015263 0.000000 7.778518 5.374834 7.987494 10.283623 4.729806 5.709348 3.274523 6.109495 2.494411 1.017562 6.340891 6.351577 7.812154 8.575169 9.260963 4.392390 6.569373 4.698780 5.873167 3.935783 2.044744 6.378925 6.189516 8.339317 9.423670 9.800396 8.635730 8.969817 7.636089 3.641817 6.889241 6.049896 5.315881 11.117372 1.758249 0.000000 C11H15N5O5 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 0 282.14819999999986 AuxInfo=1/0/N:19,15,17,14,18,13,11,16,20,12,21,10,8,7,9,6,4,3,5,2,1/CRV:3.3,5.3,8.3,9.3,11.3,13.2,15.2,19.1/rA:36OOOOO1NNN2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s7;s6s8;s8s16;s2;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s3;s17;s7;s19;s19;s19;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5376631 0.1934222 0.1535553 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= 12246 NPrTT= 63321 LenC2= 10718 LenP2D= 34486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.39D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1076.29314977926 -1075.39728341923 0.895866360028 -1076.26372045402 -0.866437034797 -1076.61812660624 -0.354406152219 -1076.65964104570 -0.041514439458 -1076.67896436122 -0.019323315519 -1076.68448953112 -0.005525169900 -1076.68528779861 -0.000798267488 -1076.68538381241 -0.000096013805 -1076.68540009086 -0.000016278452 -1076.68550321864 -0.000103127771 -1076.68550311767 0.000000100968 -1076.68550387464 -0.000000756971 -1076.68550391614 -0.000000041503 -1076.68550398516 -0.000000069015 -1076.68550398987 -0.000000004716 -1076.68550399032 -0.000000000447 -1076.68550399035 -0.000000000025 -1076.68550399036 -0.000000000016 -1076.68550399 19 1.072024097266e+03 -6.068075292696e+03 2.144667831340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 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= 1.26D-14 1.00D-09 XBig12= 3.46D+02 1.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.81D+02 3.33D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 8.87D-01 8.08D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.01D-04 2.18D-03. 87 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.06D-07 3.27D-05. 14 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.00D-11 2.62D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.51D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.833 -2.202 189.275 -12.572 -2.270 100.594 372.846 32.886 368.776 -38.354 -16.922 172.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3197.900S 2017-10-24T23:06:05.000+02:00 -18.82099 -18.81253 -18.80420 -18.80096 -18.69952 -14.07426 -14.05609 -14.02443 -13.98977 -13.96861 -10.03158 -10.01993 -10.00526 -10.00083 -9.99698 -9.98613 -9.98383 -9.97473 -9.97269 -9.95576 -9.91941 -1.00843 -0.98425 -0.97044 -0.96615 -0.95531 -0.92224 -0.90181 -0.84279 -0.82418 -0.79379 -0.75672 -0.73285 -0.69036 -0.66400 -0.64971 -0.59956 -0.59518 -0.59295 -0.57290 -0.55452 -0.53540 -0.52271 -0.51504 -0.49718 -0.48443 -0.48397 -0.46220 -0.45691 -0.45015 -0.44432 -0.43850 -0.42959 -0.42364 -0.41800 -0.41082 -0.40272 -0.39574 -0.38834 -0.37013 -0.35757 -0.34082 -0.33277 -0.32076 -0.31799 -0.31722 -0.30845 -0.28064 -0.27901 -0.26676 -0.25938 -0.24978 -0.23758 -0.21351 -0.20411 -0.20305 -0.18314 -0.16597 -0.03716 -0.02871 -0.02211 -0.01076 0.00107 0.00723 0.03019 0.04031 0.04837 0.05630 0.06162 0.07396 0.08242 0.09151 0.09753 0.10090 0.10518 0.11336 0.11867 0.12314 0.12611 0.13545 0.14011 0.14611 0.15269 0.15687 0.16292 0.16640 0.17855 0.18714 0.19709 0.19829 0.20633 0.21491 0.22161 0.22260 0.23567 0.23880 0.24575 0.25174 0.25987 0.26566 0.27110 0.28988 0.29813 0.29948 0.31030 0.31667 0.32019 0.32580 0.34176 0.34650 0.35039 0.35594 0.36229 0.36670 0.37238 0.38187 0.38878 0.39112 0.41178 0.42166 0.43234 0.43337 0.44199 0.45093 0.46324 0.46821 0.47692 0.48330 0.49641 0.51098 0.51958 0.53496 0.54737 0.56524 0.57064 0.58691 0.59979 0.62083 0.63407 0.63971 0.65124 0.67562 0.68581 0.69590 0.71383 0.72468 0.74123 0.75170 0.76786 0.77832 0.79332 0.79874 0.80668 0.81625 0.82312 0.83646 0.84209 0.84470 0.86345 0.87619 0.89658 0.90556 0.91575 0.91745 0.93559 0.94929 0.95330 0.96093 0.98830 0.99629 1.00484 1.01512 1.04563 1.05278 1.05914 1.07296 1.07938 1.08890 1.10880 1.12239 1.14574 1.15711 1.18929 1.22001 1.22887 1.24104 1.30800 1.31147 1.34319 1.35129 1.41789 1.45138 1.47943 1.54758 1.61096 1.72143 1.75356 1.76641 1.80768 22.33707 22.40398 22.42943 22.47329 22.49148 22.50191 22.53745 22.57584 22.58233 22.59812 22.70924 31.44076 31.48315 31.50418 31.54959 31.56863 41.43477 41.48798 41.50642 41.54192 41.60727 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 O O N N N 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 -0.275499 -0.319704 -0.440913 -0.440033 -0.218294 -0.212911 -0.445588 -0.031826 -0.063640 -0.622711 -0.058847 -0.086741 -0.163215 -0.098060 -0.384832 0.354317 -0.230336 -0.146034 -0.506358 0.012318 0.143841 0.256630 0.278423 0.269956 0.246305 0.235045 0.230610 0.349782 0.281569 0.371942 0.257421 0.218498 0.231535 0.354345 0.304239 0.348766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N N N N C C C C C C C C C C C -0.275499 -0.319704 -0.091131 -0.085689 -0.218294 -0.212911 -0.073646 -0.031826 -0.063640 0.030294 0.197782 0.191683 0.106741 0.148245 0.080823 0.354317 0.051233 -0.146034 0.201096 0.012318 0.143841 0.00000 5.49896041e+00 3.24796867e+00 -3.38059152e-01 2.18832868e+02 -2.20155607e+00 1.89274827e+02 -1.25716462e+01 -2.27042128e+00 1.00594456e+02 -7.3700 -1.8667 -0.0005 -0.0003 0.0005 6.9201 21.1820 32.1890 59.1838 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 20.5264 32.1591 59.1706 66.2316 83.9916 96.6197 111.7373 118.7447 164.7045 168.5697 180.5684 205.6656 208.4771 223.9831 230.3207 261.0611 268.5231 288.8463 293.8023 300.2665 321.9604 331.9186 355.2997 399.2251 438.4803 464.0357 475.7340 526.8213 532.0353 553.7488 606.7980 619.9367 645.5325 646.8574 650.8445 692.4317 713.1264 722.6917 759.1679 786.0350 795.0231 828.8481 841.5085 875.7372 907.2139 924.0824 940.3557 961.5219 981.7370 995.8045 1026.0945 1036.0705 1053.7959 1057.1005 1077.8861 1092.7530 1118.9391 1140.2816 1148.1684 1156.7823 1166.1284 1178.9749 1198.6757 1236.2903 1254.6175 1263.7363 1287.3363 1297.2796 1315.9980 1321.8150 1328.1906 1343.4781 1349.3787 1352.5666 1366.4992 1387.7904 1392.0534 1420.9940 1434.9862 1453.7822 1470.8483 1483.3546 1527.8630 1552.6842 1599.6565 1620.1707 1640.3831 2965.3375 2966.7740 2996.8410 3010.5264 3016.4503 3021.4827 3071.1560 3087.8481 3121.6390 3270.4958 3321.6715 3544.7094 3567.5917 3588.6004 3697.9483 5.7819 6.6399 5.7518 4.6818 4.7004 3.3416 5.1271 4.1565 2.5980 1.7800 3.7453 3.3958 3.2329 3.1781 1.6761 3.6355 4.3512 2.0485 1.2211 2.1860 7.1189 3.4078 5.0938 5.2993 5.1885 6.6315 4.3704 4.2934 1.2271 5.6960 5.1614 4.5199 4.9924 10.2397 9.5940 9.3675 1.3522 4.5379 2.3572 2.3979 3.7930 3.8449 5.3580 2.6593 3.4117 4.8912 6.4952 5.0769 2.5137 3.6052 4.1779 2.2759 3.9093 2.3379 3.2676 3.1750 1.3454 1.2959 3.3746 2.9616 1.4125 1.3477 2.0496 1.3825 1.5567 2.4212 1.4635 1.2826 1.2722 3.1230 1.3023 2.5376 1.4689 1.3448 1.2478 1.8370 3.2255 4.2025 1.1953 1.0521 1.0809 1.0510 6.0359 2.9524 1.5460 7.6153 3.7033 1.0506 1.0667 1.0850 1.0613 1.0861 1.0878 1.1001 1.1049 1.1025 1.0982 1.0825 1.0450 1.0665 1.0671 1.1045 0.0014 0.0040 0.0119 0.0121 0.0195 0.0184 0.0377 0.0345 0.0415 0.0298 0.0719 0.0846 0.0828 0.0939 0.0524 0.1460 0.1848 0.1007 0.0621 0.1161 0.4348 0.2212 0.3789 0.4976 0.5878 0.8413 0.5828 0.7021 0.2046 1.0291 1.1197 1.0235 1.2257 2.5244 2.3944 2.6462 0.4052 1.3964 0.8004 0.8729 1.4125 1.5563 2.2355 1.2016 1.6544 2.4609 3.3840 2.7654 1.4274 2.1063 2.5917 1.4394 2.5578 1.5392 2.2368 2.2338 0.9925 0.9928 2.6211 2.3349 1.1317 1.1037 1.7351 1.2450 1.4437 2.2782 1.4290 1.2718 1.2981 3.2149 1.3535 2.6985 1.5758 1.4495 1.3728 2.0845 3.6827 4.9996 1.4501 1.3101 1.3778 1.3625 8.3016 4.1936 2.3308 11.7776 5.8713 5.4430 5.5319 5.7415 5.6675 5.8224 5.8510 6.1134 6.2073 6.3299 6.9210 7.0371 7.7359 7.9974 8.0966 8.8988 0.4897 5.0532 0.8221 3.9573 3.5401 12.5401 2.9901 2.5072 6.8862 4.6455 4.5150 53.4821 38.9486 7.1691 56.8637 11.0302 12.0316 42.7505 183.5969 6.9781 5.9249 17.6501 2.6487 1.8463 1.0660 11.0615 10.8997 20.9907 183.9840 14.9796 40.4694 14.9421 8.7760 10.7778 6.5825 30.8560 88.4643 15.7124 28.0370 0.9055 22.6738 7.8539 8.9096 2.4788 1.4290 120.0870 30.0813 81.6858 59.3489 68.2392 25.3101 25.6710 147.3247 32.7732 63.3172 28.4137 9.0031 24.8904 12.0044 10.2321 16.7255 3.8110 94.1312 8.7315 1.3372 2.6272 8.1052 3.8077 2.3502 40.6886 18.8959 94.8194 48.3356 44.3743 1.4209 32.8874 61.0752 53.9880 4.0160 9.4754 9.3630 18.7071 302.1317 124.0070 37.6585 617.8340 304.2976 39.0135 26.7537 19.7674 25.2452 25.8806 36.9338 31.6705 32.9819 17.4235 2.0020 454.5053 75.0401 11.7425 16.4059 40.1824 8 8 8 8 8 7 7 7 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 0.03 0.02 -0.06 0.01 0.05 -0.16 0.07 -0.03 0.00 -0.20 -0.01 0.22 0.05 -0.04 0.02 0.01 0.00 -0.08 0.02 -0.01 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