Gaussian 09 GINC-KIMIK2107 CBGUSER 000130591 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:21,20,11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,10.3,11.3,12.3,13.2,14.2,20.1/rA:34OOOO1NNN2NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s8;s9s20;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4083.inp" -scrdir="/scratch/" chk=000130591.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130591 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 20 20 21 10 13 12 30 14 32 18 10 15 16 15 19 31 16 17 18 19 20 19 21 11 22 12 23 24 13 25 14 26 27 28 17 29 18 21 33 34 1.4373 1.4396 1.4243 0.9725 1.4184 0.9723 1.2225 1.4654 1.3564 1.3776 1.3509 1.3718 1.0157 1.3222 1.3616 1.4128 1.4032 1.3688 1.3169 1.3737 1.5262 1.0956 1.5128 1.0966 1.0947 1.5206 1.0939 1.5238 1.0956 1.0943 1.0943 1.3731 1.0815 1.443 1.376 1.0811 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 10 10 15 15 15 19 16 18 18 19 19 1 1 1 5 5 11 10 10 10 12 12 23 2 2 2 11 11 13 1 1 1 12 12 14 3 3 3 13 13 27 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 8 8 21 9 9 20 1 2 3 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 30 32 15 16 16 19 31 31 17 19 20 20 21 5 11 22 11 22 22 12 23 24 23 24 24 11 13 25 13 25 25 12 14 26 14 26 26 13 27 28 27 28 28 6 17 17 7 29 29 15 18 18 8 17 17 8 9 9 21 33 33 20 34 34 109.1371 107.4538 107.6513 127.921 126.1693 105.9096 118.6803 121.5272 119.7918 103.8999 123.6715 129.2297 107.0989 105.327 109.9661 107.9607 107.4934 113.7775 106.5219 110.957 103.6555 108.7326 113.2669 109.2999 113.6363 108.0937 109.6365 108.9237 107.7551 103.5031 112.9228 113.9903 106.118 108.1259 106.8205 112.8938 112.4697 110.06 108.8514 108.7182 107.0888 111.5558 111.7349 108.7502 128.2912 106.0458 125.6629 112.6557 122.4295 124.9147 111.4889 130.4806 118.0304 119.1722 125.5156 115.3121 118.6427 130.5361 110.8212 105.0836 122.6422 132.2741 111.6693 121.0704 127.2603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 13 13 13 10 10 10 30 30 30 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 31 31 15 15 31 31 17 17 16 16 19 19 20 20 18 18 20 20 18 18 19 19 21 21 19 19 1 1 1 5 5 5 22 22 22 10 10 10 23 23 23 24 24 24 2 2 2 11 11 11 25 25 25 1 1 1 12 12 12 26 26 26 5 5 6 6 7 7 15 15 8 8 33 33 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 10 10 10 13 13 13 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 21 21 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 21 21 21 21 5 11 22 12 14 26 11 13 25 13 27 28 1 11 22 1 11 22 6 17 6 17 7 29 7 29 5 17 5 17 8 9 8 9 5 29 15 18 4 17 4 17 6 9 6 9 21 33 21 33 6 8 20 34 12 23 24 12 23 24 12 23 24 2 13 25 2 13 25 2 13 25 1 14 26 1 14 26 1 14 26 3 27 28 3 27 28 3 27 28 7 18 7 18 4 8 4 8 9 34 9 34 126.8383 2.1778 -117.5836 -20.65 100.7281 -140.847 -177.6915 -65.0846 59.0464 61.4755 -60.2333 -177.5711 146.993 -91.7699 30.8025 -33.0983 88.1387 -149.2888 -0.0986 179.9494 179.9781 0.0261 -179.9531 0.1613 -0.028 -179.9136 -179.9339 0.0093 0.3597 -179.6972 0.0041 179.9747 179.7158 -0.3136 0.017 179.8992 0.0005 -179.9552 179.9529 0.0175 -0.0346 -179.97 -0.0179 -179.994 179.972 -0.0041 179.9784 -0.0043 -0.0107 -179.9934 -179.9553 0.0171 -0.0246 179.9901 17.047 -99.1553 140.6601 -105.3018 138.496 18.3113 134.5977 18.3955 -101.7892 87.6279 -28.4635 -152.2116 -156.5707 87.338 -36.4101 -35.743 -151.8344 84.4176 -85.8595 155.875 30.5946 30.7353 -87.5301 147.1894 153.7808 35.5154 -89.7651 62.4405 -177.5939 -55.6189 179.5265 -60.5079 61.4671 -53.8987 66.0669 -171.9581 -0.0173 179.9445 -179.9709 -0.0091 0.0184 179.9491 -179.9349 -0.0042 0.022 -179.9937 -179.9977 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 9994 LenP2D= 32547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.94D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00276 0.00294 0.00432 0.00566 0.00863 0.01347 0.01564 0.01678 0.01812 0.01941 0.02077 0.02112 0.02239 0.02298 0.02329 0.02622 0.02682 0.03389 0.03622 0.03903 0.04042 0.04577 0.04642 0.04871 0.05143 0.05364 0.05547 0.05977 0.06015 0.06530 0.07245 0.07357 0.08010 0.08480 0.10322 0.12008 0.12308 0.13925 0.15069 0.15777 0.16004 0.16244 0.16326 0.16474 0.17258 0.17435 0.19129 0.20440 0.21590 0.22978 0.23304 0.24013 0.24541 0.24980 0.25108 0.25271 0.26096 0.26290 0.28588 0.29741 0.30380 0.30632 0.33453 0.34156 0.34287 0.34333 0.34350 0.34395 0.34507 0.34937 0.35282 0.35874 0.35970 0.36067 0.37334 0.38328 0.39566 0.39754 0.42321 0.43068 0.44181 0.45414 0.46675 0.47627 0.48330 0.49313 0.49701 0.51480 0.52880 0.53507 0.53891 0.55453 0.59401 0.64331 0.94316 RFO step: Lambda=-1.52818026D-07. 1 2 3 0.00150055 0.00000153 0.00000000 0.00000285 0.00000248 0.00000248 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.77067 2.82416 2.77298 1.87168 2.76208 1.87300 2.37245 2.80558 2.63284 2.68993 2.60043 2.63048 1.93749 2.51938 2.66572 2.76559 2.67276 2.66297 2.53089 2.67291 2.90952 2.08569 2.92856 2.08201 2.07886 2.95681 2.09600 2.89128 2.10019 2.10451 2.08354 2.67631 2.05185 2.74882 2.63165 2.05053 2.05439 1.86168 1.92682 1.92048 2.16690 2.26314 1.84221 2.03730 2.12566 2.11546 1.84148 2.22099 2.21660 1.84538 1.81650 1.90073 1.81898 1.84491 1.98873 1.91009 1.99071 1.82703 1.88530 2.00515 1.93382 1.91737 1.89456 1.86801 1.96524 1.92480 1.83067 1.93579 1.93629 1.84271 1.88686 1.88916 2.00811 1.88869 1.94264 1.97740 1.94455 1.82433 1.89892 1.91773 1.89867 2.23431 1.86436 2.18442 1.96370 2.13388 2.18535 1.91301 2.24133 2.12885 2.10106 2.26874 1.91338 2.08130 2.23162 1.97024 1.84629 2.10961 2.32728 1.94636 2.10149 2.23534 1.45787 -0.67075 -2.77456 0.49978 2.65745 -1.51944 3.05296 -1.22753 0.94560 1.11545 -1.03265 -3.08026 0.67453 2.69667 -1.33445 -2.64901 -0.62687 1.62520 -0.15396 3.00228 3.13272 0.00576 -2.99205 0.17306 -0.00651 -3.12459 -3.13154 -0.00709 -0.09356 3.03090 -0.00464 3.12955 -3.04327 0.09092 0.00432 3.12157 -0.00048 -3.13905 3.12514 -0.01547 0.00869 -3.13192 0.01717 -3.11809 3.13790 0.00265 3.11870 -0.02332 -0.00210 3.13907 -3.13655 -0.00197 0.00054 -3.13791 0.57093 -1.49058 2.67531 -1.49851 2.72317 0.60587 2.57401 0.51251 -1.60479 1.82858 -0.26271 -2.35424 -2.42642 1.76547 -0.32606 -0.33316 -2.42445 1.76720 -2.15456 2.04968 -0.13502 -0.12938 -2.20832 1.89017 1.96182 -0.11712 -2.30183 1.10366 -3.00646 -0.92951 -3.12531 -0.95224 1.12471 -0.96895 1.20412 -3.00212 -0.00348 3.13532 -3.13096 0.00784 0.00079 3.14127 -3.13744 0.00304 0.00103 3.13918 -3.14006 -0.00191 -0.00005 -0.00007 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00007 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00016 -0.00004 0.00003 -0.00003 0.00000 0.00008 0.00011 -0.00005 0.00007 0.00002 -0.00005 -0.00003 0.00000 -0.00002 -0.00032 0.00009 0.00005 -0.00004 0.00006 -0.00012 0.00001 -0.00006 -0.00001 0.00001 0.00014 0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00007 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00007 -0.00008 -0.00002 -0.00040 0.00035 -0.00006 -0.00002 -0.00009 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00021 -0.00005 -0.00018 0.00014 -0.00030 0.00018 0.00000 -0.00007 0.00003 -0.00006 0.00014 -0.00004 0.00021 0.00000 -0.00002 -0.00011 0.00001 -0.00008 0.00003 0.00015 0.00022 -0.00033 0.00001 -0.00004 0.00020 -0.00012 0.00000 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-0.00216 -0.00003 0.00000 -0.00014 -0.00141 -0.00133 -0.00152 -0.00179 -0.00171 -0.00190 -0.00036 -0.00046 -0.00003 -0.00013 0.00032 0.00028 0.00002 -0.00002 0.00008 0.00019 0.00089 0.00101 0.00008 0.00021 -0.00072 -0.00059 0.00010 0.00014 -0.00018 0.00041 0.00029 -0.00011 0.00048 0.00008 -0.00011 -0.00022 -0.00027 -0.00038 0.00020 0.00009 0.00036 0.00024 0.00010 0.00023 0.00002 -0.00013 -0.00088 -0.00091 -0.00097 -0.00074 -0.00077 -0.00083 -0.00056 -0.00059 -0.00065 0.00094 0.00102 0.00110 0.00116 0.00124 0.00131 0.00102 0.00110 0.00118 -0.00078 -0.00068 -0.00074 -0.00078 -0.00067 -0.00073 -0.00090 -0.00080 -0.00086 -0.00114 -0.00113 -0.00117 -0.00105 -0.00104 -0.00108 -0.00097 -0.00096 -0.00100 0.00019 -0.00035 0.00009 -0.00045 -0.00074 -0.00029 -0.00009 0.00037 -0.00024 -0.00008 -0.00011 0.00005 -0.00025 -0.00033 -0.00016 -0.00003 -0.00005 -0.00004 0.00008 0.00032 -0.00002 0.00001 0.00010 -0.00007 0.00001 0.00003 -0.00006 -0.00036 0.00007 0.00007 0.00000 0.00006 -0.00004 -0.00001 0.00008 0.00002 0.00001 0.00004 0.00002 0.00013 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00005 0.00000 0.00000 0.00010 -0.00010 0.00010 -0.00021 0.00008 -0.00002 0.00001 -0.00012 0.00015 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00004 0.00016 0.00000 0.00002 -0.00031 0.00012 0.00006 0.00012 -0.00004 -0.00014 0.00006 -0.00007 0.00026 -0.00009 0.00012 -0.00012 -0.00008 -0.00009 0.00013 -0.00008 0.00023 -0.00012 -0.00001 -0.00010 -0.00002 -0.00002 0.00017 -0.00008 -0.00008 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00009 -0.00007 0.00008 -0.00016 0.00008 -0.00002 0.00004 -0.00002 0.00001 -0.00011 0.00010 0.00001 -0.00008 0.00007 0.00052 0.00039 0.00017 -0.00010 -0.00021 -0.00025 -0.00477 -0.00480 -0.00490 -0.00117 -0.00104 -0.00117 -0.00076 -0.00052 -0.00061 -0.00204 -0.00180 -0.00189 -0.00109 -0.00101 -0.00009 0.00000 0.00107 0.00105 -0.00004 -0.00006 0.00011 0.00001 0.00053 0.00044 0.00016 0.00039 -0.00025 -0.00002 0.00006 0.00009 -0.00006 0.00044 0.00020 -0.00030 0.00027 -0.00022 0.00001 -0.00019 -0.00006 -0.00026 0.00022 0.00007 0.00028 0.00013 -0.00011 0.00011 0.00008 -0.00010 -0.00054 -0.00047 -0.00044 -0.00070 -0.00063 -0.00060 -0.00038 -0.00031 -0.00029 0.00044 0.00048 0.00070 0.00054 0.00058 0.00081 0.00041 0.00045 0.00067 -0.00042 -0.00033 -0.00010 -0.00022 -0.00014 0.00009 -0.00044 -0.00036 -0.00012 -0.00060 -0.00070 -0.00076 -0.00057 -0.00067 -0.00073 -0.00077 -0.00086 -0.00092 0.00004 -0.00043 0.00012 -0.00034 -0.00067 -0.00012 -0.00011 0.00044 -0.00023 -0.00003 -0.00006 0.00014 2.77042 2.82383 2.77282 1.87166 2.76203 1.87296 2.37254 2.80590 2.63282 2.68994 2.60052 2.63041 1.93750 2.51941 2.66566 2.76523 2.67283 2.66304 2.53089 2.67297 2.90948 2.08568 2.92864 2.08202 2.07887 2.95685 2.09601 2.89141 2.10016 2.10450 2.08357 2.67628 2.05184 2.74890 2.63160 2.05054 2.05439 1.86178 1.92672 1.92058 2.16669 2.26322 1.84219 2.03730 2.12554 2.11562 1.84151 2.22103 2.21658 1.84537 1.81651 1.90077 1.81914 1.84490 1.98874 1.90978 1.99084 1.82709 1.88542 2.00511 1.93369 1.91743 1.89449 1.86827 1.96515 1.92492 1.83056 1.93571 1.93620 1.84284 1.88678 1.88938 2.00799 1.88868 1.94253 1.97738 1.94453 1.82450 1.89884 1.91765 1.89870 2.23430 1.86439 2.18439 1.96367 2.13393 2.18533 1.91299 2.24141 2.12878 2.10114 2.26858 1.91347 2.08128 2.23166 1.97023 1.84630 2.10950 2.32738 1.94636 2.10141 2.23541 1.45840 -0.67036 -2.77439 0.49969 2.65724 -1.51970 3.04820 -1.23234 0.94071 1.11428 -1.03369 -3.08143 0.67376 2.69614 -1.33506 -2.65105 -0.62867 1.62331 -0.15505 3.00127 3.13263 0.00576 -2.99098 0.17411 -0.00655 -3.12465 -3.13143 -0.00708 -0.09302 3.03133 -0.00449 3.12994 -3.04353 0.09090 0.00438 3.12166 -0.00055 -3.13861 3.12533 -0.01577 0.00896 -3.13215 0.01718 -3.11828 3.13784 0.00239 3.11892 -0.02325 -0.00182 3.13920 -3.13666 -0.00186 0.00062 -3.13801 0.57039 -1.49105 2.67486 -1.49921 2.72254 0.60527 2.57363 0.51219 -1.60508 1.82902 -0.26224 -2.35354 -2.42588 1.76605 -0.32525 -0.33274 -2.42400 1.76788 -2.15498 2.04935 -0.13512 -0.12960 -2.20845 1.89026 1.96137 -0.11748 -2.30195 1.10305 -3.00716 -0.93027 -3.12588 -0.95291 1.12398 -0.96972 1.20325 -3.00304 -0.00344 3.13490 -3.13084 0.00749 0.00011 3.14116 -3.13756 0.00349 0.00079 3.13915 -3.14012 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.009293 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.849988e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 20 20 21 10 13 12 30 14 32 18 10 15 16 15 19 31 16 17 18 19 20 19 21 11 22 12 23 24 13 25 14 26 27 28 17 29 18 21 33 34 1.4662 1.4945 1.4674 0.9905 1.4616 0.9911 1.2554 1.4846 1.3932 1.4234 1.3761 1.392 1.0253 1.3332 1.4106 1.4635 1.4144 1.4092 1.3393 1.4144 1.5397 1.1037 1.5497 1.1018 1.1001 1.5647 1.1092 1.53 1.1114 1.1137 1.1026 1.4162 1.0858 1.4546 1.3926 1.0851 1.0871 -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 = 0.0001|-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 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 10 12 14 10 10 15 15 15 19 16 18 18 19 19 1 1 1 5 5 11 10 10 10 12 12 23 2 2 2 11 11 13 1 1 1 12 12 14 3 3 3 13 13 27 5 5 6 5 5 7 7 7 15 4 4 8 6 6 8 8 8 21 9 9 20 1 2 3 5 5 5 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 30 32 15 16 16 19 31 31 17 19 20 20 21 5 11 22 11 22 22 12 23 24 23 24 24 11 13 25 13 25 25 12 14 26 14 26 26 13 27 28 27 28 28 6 17 17 7 29 29 15 18 18 8 17 17 8 9 9 21 33 33 20 34 34 106.6663 110.3989 110.0354 124.1544 129.6683 105.551 116.7284 121.7912 121.2072 105.5091 127.2536 127.0018 105.7326 104.0777 108.904 104.2196 105.7054 113.9456 109.4402 114.0593 104.6811 108.0199 114.8866 110.7999 109.8572 108.5504 107.0289 112.5998 110.283 104.8898 110.9127 110.9415 105.5795 108.1092 108.2407 115.0564 108.2141 111.3048 113.2967 111.4147 104.5262 108.7998 109.8777 108.7858 128.0165 106.8197 125.1581 112.5115 122.2622 125.2112 109.6074 128.4185 121.9739 120.3817 129.9895 109.6288 119.2496 127.8625 112.8867 105.7849 120.8719 133.3432 111.5179 120.4062 128.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D101 13 13 13 10 10 10 30 30 30 32 32 32 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 31 31 15 15 31 31 17 17 16 16 19 19 20 20 18 18 20 20 18 18 19 19 21 21 19 19 1 1 1 5 5 5 22 22 22 10 10 10 23 23 23 24 24 24 2 2 2 11 11 11 25 25 25 1 1 1 12 12 12 26 26 26 5 5 6 6 7 7 15 15 8 8 33 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 10 10 10 13 13 13 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 21 21 11 11 11 11 11 11 11 11 11 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 17 17 17 17 18 18 18 18 21 21 21 5 11 22 12 14 26 11 13 25 13 27 28 1 11 22 1 11 22 6 17 6 17 7 29 7 29 5 17 5 17 8 9 8 9 5 29 15 18 4 17 4 17 6 9 6 9 21 33 21 33 6 8 20 34 12 23 24 12 23 24 12 23 24 2 13 25 2 13 25 2 13 25 1 14 26 1 14 26 1 14 26 3 27 28 3 27 28 3 27 28 7 18 7 18 4 8 4 8 9 34 9 83.53 -38.4313 -158.9708 28.6354 152.2606 -87.0577 174.9219 -70.3325 54.1791 63.9108 -59.1662 -176.4859 38.6474 154.5076 -76.4582 -151.7771 -35.917 93.1172 -8.821 172.0177 179.4915 0.3302 -171.4319 9.9156 -0.3733 -179.0257 -179.424 -0.406 -5.3605 173.6575 -0.2661 179.31 -174.3667 5.2095 0.2474 178.8528 -0.0277 -179.8542 179.0571 -0.8866 0.4977 -179.446 0.9836 -178.6531 179.7884 0.1517 178.6883 -1.336 -0.1205 179.8553 -179.7113 -0.1127 0.0311 -179.789 32.7118 -85.4038 153.2839 -85.8583 156.0261 34.7138 147.4802 29.3646 -91.9477 104.7702 -15.0524 -134.8881 -139.0236 101.1538 -18.6819 -19.0885 -138.911 101.2533 -123.4473 117.4383 -7.736 -7.4127 -126.5272 108.2985 112.4037 -6.7107 -131.885 63.2349 -172.2575 -53.2572 -179.0669 -54.5593 64.441 -55.5167 68.9909 -172.0088 -0.1991 179.6407 -179.3909 0.4489 0.0451 179.9817 -179.7624 0.1743 0.059 179.8619 -179.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.187873 6.344035 8.166804 8.505619 2.845160 1.787518 0.000000 3.140618 2.124122 4.084330 8.613866 4.252831 5.665248 6.074917 7.742787 7.791983 3.305441 2.204305 1.109153 2.217882 2.636197 5.284578 4.907414 6.279015 7.566508 6.962182 8.995485 8.990690 4.086365 2.360814 2.818085 0.000000 2.123300 2.499174 2.758582 6.251447 2.936383 3.328552 4.533885 5.123516 5.165423 2.838183 3.112516 2.184135 1.111375 2.193550 3.219032 3.868305 4.197973 5.173173 4.375237 6.252856 6.241411 3.843120 3.934127 3.748159 2.996144 0.000000 3.411071 3.533793 2.136643 8.806489 5.185009 5.481016 7.019098 7.478304 6.968931 4.454373 4.161911 2.810326 2.163178 1.113659 5.640810 6.159348 6.747220 7.707809 6.505622 8.469916 8.172511 5.262232 4.456586 4.982336 2.591978 2.580162 0.000000 2.635288 4.173645 2.039713 8.938785 4.886770 5.113127 7.047536 7.410232 6.677573 3.774644 3.679493 2.899708 2.168799 1.102561 5.405385 6.067469 6.710944 7.740354 6.264943 8.432835 8.021976 4.263379 3.624382 4.714145 2.651514 3.098961 1.801862 0.000000 4.227874 3.437488 6.800632 5.291673 2.203447 4.590385 2.150741 5.583020 6.917199 2.964584 2.941370 3.793360 4.438661 5.950681 3.279797 1.085791 3.241115 4.628774 5.612347 6.976137 7.638843 3.477646 3.799127 2.227555 4.726823 4.339957 6.376741 6.304212 0.000000 4.078745 0.990453 4.742124 7.646083 4.260099 5.680669 5.330423 7.193569 7.686312 4.119005 3.306774 2.036521 2.805853 3.593129 5.077434 4.480880 5.655942 6.801935 6.747278 8.403463 8.635565 5.179652 4.078192 3.383086 2.375085 2.640973 3.208814 4.252744 4.344830 0.000000 2.157719 5.072561 3.528125 5.253329 2.785015 1.025275 4.410135 3.358603 2.752550 2.859804 4.244174 4.361774 3.143020 3.862813 2.105080 4.102301 3.401215 4.002896 2.113707 4.363631 4.058620 3.087397 4.796810 4.979128 5.193407 3.043406 4.828658 4.268481 4.986074 5.541513 0.000000 3.353522 4.820699 0.991150 7.699547 5.066442 4.232125 6.738440 5.967886 5.000111 4.707621 5.179503 4.184787 2.735179 2.027656 4.896299 6.234369 6.005139 6.585237 4.875509 6.688131 6.157744 5.397530 5.651767 6.056890 4.495124 2.581952 2.413871 2.882226 6.828436 4.642755 3.562958 0.000000 7.287580 8.731015 8.165077 2.745708 6.199998 4.534958 5.434504 2.175417 3.389158 7.355455 8.656745 8.799771 7.835964 8.721350 4.852187 6.424236 4.239662 2.856737 3.282775 1.085095 2.278411 7.571876 9.498097 8.864879 9.841932 7.096278 9.384361 9.429840 7.469811 9.084890 5.387401 7.645543 0.000000 7.056929 9.297749 7.180687 5.180196 6.894236 4.531303 7.040052 3.298025 2.176936 7.603456 9.011551 9.000348 7.692974 8.133346 5.533562 7.639111 5.640584 4.694237 3.201378 2.233505 1.087135 7.717009 9.677056 9.536777 9.887053 7.122874 8.886381 8.729829 8.722385 9.561392 4.928071 6.729986 2.808612 0.000000 0.5070982 0.2239655 0.1709936 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10273 LenP2D= 33398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1037.98097249084 -1037.07892958653 0.902042904310 -1037.84514866900 -0.766219082470 -1038.32097725421 -0.475828585209 -1038.35746765794 -0.036490403737 -1038.37799478734 -0.020527129400 -1038.38109639275 -0.003101605404 -1038.38147410782 -0.000377715078 -1038.38152018625 -0.000046078421 -1038.38153764220 -0.000017455952 -1038.38150693430 0.000030707900 -1038.38150652029 0.000000414007 -1038.38150769263 -0.000001172337 -1038.38150773807 -0.000000045438 -1038.38150782569 -0.000000087625 -1038.38150783143 -0.000000005739 -1038.38150783174 -0.000000000311 -1038.38150783175 -0.000000000006 -1038.38150783178 -0.000000000032 -1038.38150783 19 1.035744877532e+03 -5.841367523335e+03 2.059948584523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.89672771e+00 1.46632089e+00 -1.38640327e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014304874 -0.009437857 0.015176681 -0.022869646 -0.021014223 -0.010724057 0.001566233 0.018546985 0.025795829 -0.037649901 -0.047808968 0.006114435 0.028887600 0.011752699 0.001303556 0.010194455 0.027450758 -0.004354745 0.005554587 -0.029121097 0.004578505 0.034096688 0.004360393 -0.000118037 0.018074507 0.034399009 -0.004658988 -0.017409054 0.006652568 0.004401217 -0.001296457 0.008944904 -0.006616011 0.010474239 0.002682646 -0.005924875 0.013418416 0.015984240 -0.007151855 0.002684718 -0.003142675 -0.008588642 0.005853754 0.012039400 -0.000656008 0.024352698 -0.029602422 0.003635079 -0.044673102 0.014329131 -0.003138195 0.016622444 -0.007202612 0.001369727 -0.007881307 -0.009553074 0.001537592 -0.026008692 -0.007539096 0.000702136 -0.026556997 0.008656890 -0.001688158 -0.004119067 0.008005624 0.003435474 0.001543453 0.004474026 -0.002989777 -0.000645784 -0.003875757 -0.002227145 0.007695584 0.010426599 -0.002577354 0.004717395 -0.006240807 0.001167863 0.006659376 -0.000439917 -0.013868599 -0.003440710 0.004129441 -0.000176902 0.002318357 0.000752148 -0.000198869 0.010430920 -0.013666218 -0.001693456 -0.003568377 0.006172211 -0.000584047 0.009212368 -0.011870951 0.008829108 -0.000325930 -0.002474622 0.000363048 -0.003607895 0.003230622 -0.000474531 0.047808968 0.014091572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.42068470585 -1038.42069837687 -0.000013671026 -1038.42069756525 0.000000811618 -1038.42069860030 -0.000001035041 -1038.42069865808 -0.000000057781 -1038.42069866968 -0.000000011600 -1038.42069867104 -0.000000001366 -1038.42069867124 -0.000000000192 -1038.42069867125 -0.000000000014 -1038.42069867 9 1.033937693122e+03 -5.865348563326e+03 2.073245465632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85929 0.94690 0.93144 1.22279 1.14570 1.03067 0.42210 0.36463 0.23075 1.13237 0.85944 0.94723 0.91871 1.28643 1.03497 1.11353 0.47945 0.33510 0.32928 1.13238 0.85946 0.95056 0.90465 1.20152 1.12471 1.10578 0.40797 0.40910 0.31469 1.13254 0.85914 0.97789 0.85909 1.11824 1.13871 1.11323 0.30585 0.32177 0.39023 1.15922 0.83090 0.82803 0.72671 1.00644 0.99773 1.07941 0.16864 0.11901 0.31266 1.15901 0.83124 0.82130 0.71953 1.02569 1.02535 1.10654 0.19866 0.16073 0.30211 1.15986 0.83019 0.89551 0.77658 0.93547 1.08069 0.87590 0.02618 0.26040 0.18016 1.15929 0.83092 0.84021 0.70900 1.00406 0.99908 1.07104 0.17996 0.13955 0.34075 1.15980 0.83033 0.88594 0.76332 0.94483 1.06265 0.90474 0.07670 0.27366 0.20229 1.17450 0.81400 0.75340 0.56659 0.85914 0.82292 0.83353 0.04922 0.11298 0.09375 1.17425 0.81413 0.72795 0.65068 0.85182 0.94942 0.88581 0.09574 0.21646 0.12353 1.17447 0.81409 0.74338 0.57362 0.94679 0.73129 0.85960 0.20516 0.00613 0.07171 1.17449 0.81394 0.74884 0.54616 0.82731 0.86750 0.84572 0.06614 0.07539 0.07448 1.17439 0.81420 0.74237 0.63095 0.85743 0.86681 0.87059 0.10891 0.13249 0.17219 1.17423 0.81412 0.76255 0.21468 0.86464 0.88412 0.85263 -0.01623 0.00000 0.10791 1.17439 0.81419 0.77809 0.42663 0.90308 0.79492 0.87523 0.13401 0.12102 0.19791 1.17418 0.81402 0.74599 0.44990 0.90521 0.84527 0.89390 0.03142 0.12904 0.16760 1.17450 0.81391 0.78835 0.22928 0.89380 0.80303 0.79949 0.08881 0.07333 0.14089 1.17426 0.81436 0.77527 0.19594 0.83397 0.85674 0.88729 0.05331 0.14959 0.10970 1.17434 0.81427 0.76046 0.43223 0.86231 0.91639 0.82617 0.12828 0.06827 0.16858 1.17439 0.81423 0.76281 0.50142 0.83452 0.90137 0.85704 0.10822 0.14695 0.21883 0.51575 0.19345 0.51091 0.23586 0.50684 0.23359 0.51619 0.25135 0.51101 0.24466 0.51174 0.30400 0.51187 0.24920 0.51226 0.22177 0.48733 0.16478 0.46850 0.13529 0.48795 0.17054 0.50535 0.20841 0.51324 0.23155 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 O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.286691 -0.436498 -0.410810 -0.216689 -0.228756 -0.350157 -0.020925 -0.273861 -0.104256 -0.080032 -0.489795 -0.126247 -0.039976 -0.370335 0.341341 -0.219479 -0.156545 0.194615 0.149564 -0.151297 -0.319784 0.290797 0.253234 0.259568 0.232461 0.244333 0.184256 0.238938 0.265971 0.347887 0.396207 0.341509 0.286240 0.255214 0.00000 3.79997247e+00 5.25362997e-01 -2.60198746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6586 1.3353 -0.6614 9.7728 -106.8180 -151.9371 -109.5934 -15.3149 -5.7151 -9.9120 15.9649 -29.1543 13.1894 -15.3149 -5.7151 -9.9120 72.2032 -43.2830 42.7843 4.6110 12.3172 43.8005 14.4031 -12.4193 10.2792 -11.8250 -4786.2389 -1879.1109 -1166.5247 -284.8784 289.9156 -234.4994 -508.7351 350.8405 -385.8139 -1333.6300 -976.8776 -488.3939 -197.5381 75.9046 -79.5943 0 -1038.4206987 7.591E-9 3.402E-5 11.8694757,-21.6755064,9.8060307,-11.3862603,-4.249024,-7.3693625 C01 [X(C12H13N5O4)] 3.7999725 0.525363 -0.2601987 @ 0.000002886 -0.000045154 0.000026495 -0.000013359 0.000049593 0.000041632 -0.000015878 -0.000063884 0.000035094 -0.000010928 -0.000003979 -0.000012976 -0.000046349 -0.000092652 -0.000001308 -0.000036822 0.000064452 -0.000010761 -0.000028433 0.000015448 0.000021953 0.000004205 -0.000019290 -0.000041764 -0.000007563 0.000008888 0.000023730 0.000094470 0.000098781 0.000029000 -0.000048747 -0.000000304 -0.000030104 0.000020940 -0.000031982 0.000052631 -0.000076433 -0.000066487 -0.000105752 0.000040336 0.000078312 0.000039827 0.000019814 -0.000031283 -0.000001827 0.000019694 0.000020553 -0.000004531 -0.000007633 -0.000016826 -0.000066162 0.000006632 0.000030599 0.000073139 0.000026952 -0.000022435 -0.000002389 0.000003994 -0.000005192 0.000036847 -0.000012294 0.000008545 -0.000033344 -0.000013445 -0.000008984 0.000000824 0.000017492 -0.000002592 -0.000001761 0.000005577 0.000003627 -0.000008093 -0.000005533 0.000009820 0.000002897 0.000018530 0.000014193 0.000008900 -0.000017035 0.000015316 -0.000005080 0.000019653 -0.000020041 -0.000033182 -0.000005459 0.000001562 0.000009645 0.000013241 -0.000002020 -0.000040743 0.000027777 -0.000012838 0.000025921 -0.000003249 0.000028502 -0.000030635 0.000004439 -0.000006625 0.000000125 0.000002526 0.000004377 0.000001752 278.1594999999998 AuxInfo=1/0/N:21,20,11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,10.3,11.3,12.3,13.2,14.2,20.1/rA:34OOOO1NNN2NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s8;s9s20;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000130591 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:21,20,11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,10.3,11.3,12.3,13.2,14.2,20.1/rA:34OOOO1NNN2NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s8;s9s20;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9303.inp" -scrdir="/scratch/" chk=000130591-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130591 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000053 0.114916 0.029680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.009903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.7446807923 236 556 236 76 76 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 34 34 34 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 0 278.1594999999998 AuxInfo=1/0/N:21,20,11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,10.3,11.3,12.3,13.2,14.2,20.1/rA:34OOOO1NNN2NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s8;s9s20;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.529613 0.000000 2.953070 4.817832 0.000000 6.547892 7.163284 8.143069 0.000000 2.400901 3.452436 5.019688 4.713018 0.000000 2.794248 5.169243 4.356750 4.231625 2.489239 0.000000 4.638196 4.612907 6.931183 3.141267 2.292772 3.635182 0.000000 5.148636 6.755176 6.366579 2.361447 4.077057 2.421161 3.759898 0.000000 4.890110 7.352111 5.320648 4.647476 4.917490 2.453530 5.537933 2.295106 0.000000 1.466178 3.296615 4.383050 6.135385 1.484649 3.082781 3.729628 5.183394 5.477047 0.000000 2.372598 2.426281 4.802550 7.189639 2.535788 4.497862 4.419571 6.503503 6.890526 1.539652 0.000000 2.436751 1.467398 3.910675 7.507549 3.196999 4.710135 4.990031 6.700862 6.919749 2.445732 1.549724 0.000000 1.494482 2.523123 2.499226 6.990325 3.035422 3.659264 5.005875 5.770303 5.619560 2.374869 2.469015 1.564678 0.000000 2.448637 3.632628 1.461631 8.232000 4.491217 4.607388 6.492506 6.754824 6.133260 3.663051 3.667668 2.610908 1.529999 0.000000 2.876301 4.434311 5.016082 3.707833 1.393238 1.376087 2.310076 2.701994 3.640448 2.543203 3.821035 4.223762 3.595177 4.883104 0.000000 3.745684 3.634447 6.275373 4.382161 1.423449 3.592499 1.333200 4.502149 5.861833 2.632192 3.129342 3.860089 4.106608 5.629044 2.242922 0.000000 4.230984 5.031712 6.258489 2.457488 2.255829 2.478670 1.410637 2.384940 4.145991 3.687479 4.751924 5.175740 4.754179 6.108289 1.416241 2.184735 0.000000 5.333447 6.289495 6.968127 1.255449 3.646733 2.980909 2.579911 1.463486 3.702970 5.007585 6.156495 6.469074 5.852440 7.069549 2.510658 3.607180 1.454614 0.000000 4.133810 6.323356 5.173414 3.688949 3.696019 1.391990 4.202309 1.414364 1.339292 4.462009 5.864587 6.000864 4.874786 5.684898 2.356753 4.545840 2.818977 2.578415 0.000000 6.333876 8.042074 7.161637 2.946861 5.471050 3.569747 5.079889 1.409180 2.320564 6.511384 7.858952 7.982065 6.934111 7.758840 4.085020 5.899491 3.750808 2.570983 2.251014 0.000000 6.174032 8.324213 6.592837 4.269668 5.842302 3.541938 5.958795 2.234464 1.414445 6.622484 8.025110 8.063425 6.826028 7.407883 4.469697 6.554843 4.556522 3.662787 2.171616 1.392612 0.000000 2.060073 4.336436 4.960670 6.458750 2.124398 3.350348 4.184949 5.436201 5.609095 1.103698 2.230300 3.389198 3.290904 4.368247 2.964704 3.166844 4.089674 5.334627 4.671483 6.715799 6.768899 0.000000 2.810592 3.291138 5.101544 8.124396 3.420853 5.191594 5.366242 7.327695 7.519096 2.152645 1.101751 2.197299 3.072403 3.932391 4.660424 4.061490 5.671532 7.063772 6.581837 8.658579 8.726398 2.388271 0.000000 3.336498 2.415074 5.778023 7.090286 2.719882 5.039476 4.087597 6.770960 7.483668 2.237465 1.100084 2.184036 3.335159 4.621701 4.102018 2.768937 4.739292 6.187873 6.344034 8.166804 8.505619 2.845159 1.787518 0.000000 3.140619 2.124123 4.084329 8.613866 4.252831 5.665248 6.074918 7.742788 7.791983 3.305442 2.204305 1.109153 2.217882 2.636196 5.284579 4.907414 6.279016 7.566508 6.962182 8.995486 8.990691 4.086364 2.360815 2.818086 0.000000 2.123300 2.499174 2.758582 6.251446 2.936383 3.328552 4.533885 5.123515 5.165422 2.838183 3.112516 2.184136 1.111375 2.193551 3.219032 3.868305 4.197973 5.173172 4.375237 6.252855 6.241411 3.843120 3.934127 3.748160 2.996145 0.000000 3.411071 3.533793 2.136642 8.806489 5.185009 5.481016 7.019099 7.478305 6.968931 4.454374 4.161911 2.810327 2.163178 1.113659 5.640810 6.159349 6.747221 7.707809 6.505622 8.469916 8.172512 5.262231 4.456586 4.982337 2.591978 2.580162 0.000000 2.635289 4.173645 2.039712 8.938785 4.886770 5.113127 7.047536 7.410232 6.677573 3.774644 3.679494 2.899708 2.168799 1.102561 5.405385 6.067469 6.710944 7.740353 6.264943 8.432835 8.021976 4.263378 3.624382 4.714145 2.651514 3.098962 1.801862 0.000000 4.227874 3.437488 6.800632 5.291673 2.203448 4.590386 2.150741 5.583021 6.917200 2.964584 2.941370 3.793361 4.438662 5.950681 3.279797 1.085791 3.241115 4.628773 5.612347 6.976137 7.638843 3.477647 3.799128 2.227555 4.726824 4.339958 6.376742 6.304213 0.000000 4.078745 0.990453 4.742124 7.646083 4.260099 5.680669 5.330423 7.193570 7.686313 4.119005 3.306774 2.036521 2.805853 3.593129 5.077434 4.480881 5.655942 6.801935 6.747278 8.403463 8.635566 5.179651 4.078192 3.383087 2.375086 2.640974 3.208814 4.252744 4.344831 0.000000 2.157718 5.072560 3.528126 5.253328 2.785014 1.025274 4.410135 3.358603 2.752550 2.859804 4.244174 4.361774 3.143020 3.862813 2.105080 4.102301 3.401214 4.002895 2.113707 4.363631 4.058621 3.087397 4.796810 4.979128 5.193408 3.043406 4.828658 4.268481 4.986074 5.541513 0.000000 3.353521 4.820698 0.991149 7.699547 5.066442 4.232124 6.738441 5.967886 5.000111 4.707621 5.179502 4.184787 2.735178 2.027656 4.896299 6.234369 6.005139 6.585236 4.875509 6.688131 6.157744 5.397530 5.651767 6.056891 4.495123 2.581952 2.413871 2.882225 6.828436 4.642754 3.562958 0.000000 7.287579 8.731014 8.165077 2.745707 6.199997 4.534958 5.434504 2.175417 3.389159 7.355454 8.656744 8.799771 7.835963 8.721350 4.852187 6.424236 4.239662 2.856736 3.282775 1.085094 2.278411 7.571876 9.498096 8.864878 9.841932 7.096277 9.384360 9.429839 7.469811 9.084890 5.387401 7.645543 0.000000 7.056928 9.297749 7.180687 5.180196 6.894236 4.531303 7.040052 3.298024 2.176936 7.603456 9.011551 9.000349 7.692973 8.133347 5.533562 7.639112 5.640584 4.694236 3.201378 2.233504 1.087134 7.717009 9.677055 9.536777 9.887053 7.122874 8.886381 8.729829 8.722385 9.561393 4.928071 6.729987 2.808611 0.000000 C12H13N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:21,20,11,14,16,12,13,10,17,15,18,19,9,7,6,8,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,10.3,11.3,12.3,13.2,14.2,20.1/rA:34OOOO1NNN2NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s1s5;s10;s2s11;s1s12;s3s13;s5s6;s5s7;s7s15;s4s8s17;s6s8s9;s8;s9s20;s10;s11;s11;s12;s13;s14;s14;s16;s2;s6;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5070982 0.2239655 0.1709936 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= 11628 NPrTT= 60511 LenC2= 10273 LenP2D= 33398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.06D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1038.04217532570 -1037.19763480099 0.844540524705 -1037.88253136264 -0.684896561647 -1038.35953545399 -0.477004091356 -1038.39806018387 -0.038524729877 -1038.41614869496 -0.018088511086 -1038.42040514545 -0.004256450492 -1038.42073905275 -0.000333907304 -1038.42076854093 -0.000029488175 -1038.42077293615 -0.000004395222 -1038.42070156479 0.000071371364 -1038.42070164612 -0.000000081333 -1038.42070187464 -0.000000228524 -1038.42070217761 -0.000000302963 -1038.42070221024 -0.000000032639 -1038.42070221468 -0.000000004432 -1038.42070221495 -0.000000000274 -1038.42070221499 -0.000000000040 -1038.42070221498 0.000000000013 -1038.42070221 19 1.033937638393e+03 -5.865348505130e+03 2.073245483730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 2818572288 MDV= 2427320330 LenX= 2427320330 LenY= 2427264193 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728683. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.09D+02 9.68D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D+02 2.72D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.49D-01 9.84D-02. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.94D-04 1.80D-03. 92 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.54D-07 3.01D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.69D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.83D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.227 -21.038 188.120 -20.024 -7.626 109.630 390.310 -9.901 386.183 -67.114 -47.290 197.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2294.700S 2017-07-17T08:20:55.000+02:00 -18.81926 -18.80135 -18.78731 -18.74440 -14.08722 -14.07440 -14.06716 -14.00964 -13.99257 -10.03913 -10.01697 -10.00939 -10.00673 -10.00399 -9.99290 -9.98167 -9.97513 -9.95004 -9.94414 -9.92908 -9.92235 -1.01045 -0.97994 -0.96927 -0.95941 -0.95345 -0.94107 -0.89187 -0.83919 -0.81899 -0.75624 -0.73974 -0.71108 -0.69041 -0.65441 -0.61664 -0.61003 -0.59314 -0.58264 -0.57464 -0.54407 -0.53274 -0.52195 -0.50648 -0.50128 -0.48859 -0.47710 -0.45631 -0.45155 -0.44176 -0.42639 -0.41509 -0.41103 -0.40476 -0.40114 -0.39629 -0.38799 -0.37829 -0.37377 -0.36858 -0.35848 -0.35539 -0.34135 -0.32339 -0.31589 -0.30258 -0.28094 -0.26677 -0.26104 -0.24913 -0.24621 -0.23658 -0.23222 -0.22218 -0.20981 -0.18516 -0.06579 -0.04296 -0.01344 -0.00926 0.00697 0.01905 0.02021 0.04247 0.04330 0.05889 0.06672 0.07386 0.08054 0.08733 0.09514 0.09593 0.10323 0.11179 0.11780 0.12111 0.12798 0.13620 0.13654 0.14042 0.14800 0.14956 0.16856 0.17339 0.18199 0.18736 0.19281 0.20071 0.20370 0.21823 0.22126 0.22879 0.25092 0.25894 0.26422 0.26680 0.27144 0.27618 0.28914 0.29781 0.30177 0.30429 0.31104 0.31426 0.31806 0.31894 0.32766 0.32935 0.33767 0.34739 0.35506 0.35920 0.36498 0.37163 0.37695 0.38148 0.38914 0.39733 0.40516 0.41255 0.42029 0.42974 0.45520 0.46028 0.46753 0.48118 0.48560 0.50108 0.50656 0.50799 0.52706 0.54975 0.56682 0.57273 0.58690 0.60099 0.61265 0.61530 0.62985 0.63505 0.65698 0.66351 0.67832 0.68325 0.71553 0.73420 0.74084 0.75842 0.77780 0.79021 0.80356 0.81317 0.81674 0.82487 0.83261 0.83451 0.84932 0.86216 0.87100 0.88070 0.88780 0.92739 0.93323 0.94227 0.95093 0.96703 0.96863 0.98880 0.99590 1.00472 1.02401 1.04886 1.05830 1.08163 1.09440 1.11530 1.14056 1.15064 1.16147 1.17946 1.20358 1.22484 1.26709 1.27459 1.31016 1.33715 1.40345 1.42618 1.46944 1.52712 1.56868 1.63551 1.65963 1.72328 1.73952 22.31988 22.38904 22.42357 22.44542 22.48423 22.49696 22.52363 22.58004 22.59117 22.62166 22.63864 22.70198 31.44229 31.47097 31.49051 31.54389 31.55843 41.45277 41.46853 41.50145 41.56326 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 O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.286702 -0.436538 -0.410800 -0.216713 -0.228600 -0.350175 -0.020960 -0.273949 -0.104293 -0.080054 -0.489609 -0.126321 -0.039867 -0.370367 0.341065 -0.219360 -0.156590 0.194714 0.149794 -0.151283 -0.319794 0.290781 0.253188 0.259520 0.232524 0.244280 0.184244 0.238922 0.265925 0.347890 0.396198 0.341513 0.286190 0.255225 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 N N N N N C C C C C C C C C C C C -0.286702 -0.088648 -0.069287 -0.216713 -0.228600 0.046023 -0.020960 -0.273949 -0.104293 0.210728 0.023100 0.106202 0.204414 0.052799 0.341065 0.046565 -0.156590 0.194714 0.149794 0.134907 -0.064569 0.00000 3.80032812e+00 5.83406100e-01 2.89727376e-02 2.21226788e+02 -2.10379394e+01 1.88119838e+02 -2.00243534e+01 -7.62550875e+00 1.09630381e+02 -5.0759 -0.0008 -0.0005 -0.0005 4.6780 8.4302 14.0587 22.8802 37.0175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7424 22.5907 36.9708 88.9470 99.8595 109.3063 130.0401 166.3198 169.8064 219.3401 255.3834 267.9720 283.7703 290.9669 298.2737 302.8515 321.1899 345.1267 361.5077 415.0963 448.2179 457.3714 490.8798 522.4084 580.7639 600.2885 617.3587 628.1489 657.8417 674.9395 681.0917 693.9327 737.5861 748.8117 755.9204 764.8460 780.6214 791.5442 794.3634 851.2274 856.2865 880.1352 925.5919 931.6321 954.6359 961.8812 980.4589 1013.0045 1032.6994 1039.2784 1048.3127 1058.7447 1084.4859 1107.2533 1138.3560 1166.4927 1170.4028 1174.6866 1191.0402 1211.2947 1215.7449 1245.5323 1252.1451 1276.8021 1288.4419 1307.7233 1315.2081 1319.1016 1326.2317 1327.1817 1344.8855 1348.9684 1367.1129 1385.8310 1394.2171 1428.9329 1448.5485 1454.4973 1476.4270 1502.1501 1551.2616 1612.2018 1665.2586 2939.5503 2969.0467 2984.5609 3044.5747 3059.7592 3084.2877 3124.2688 3236.4870 3254.6512 3272.6462 3498.5689 3558.0297 3566.9095 5.7093 6.3488 6.2412 6.9572 5.9422 3.8948 5.7603 7.6571 3.8621 5.0460 1.9133 1.7811 6.6409 2.2971 5.9574 2.0883 3.0135 3.4938 7.2691 6.4114 3.1467 6.4033 6.7323 3.6101 5.4741 3.8103 4.1218 4.9091 7.4495 2.7554 3.2097 1.8704 2.8826 3.9152 1.5679 2.1406 6.0494 2.9654 4.4398 3.2820 1.3689 7.7449 5.2924 3.8716 2.8578 4.3504 3.2109 2.3046 1.9251 3.0783 2.6093 3.2205 2.0645 3.2751 2.4378 1.7263 1.8181 2.1822 1.2583 1.9794 2.4937 1.5477 1.5380 1.6376 1.3875 2.5613 1.3912 2.5565 2.2334 1.4087 1.4906 1.6563 1.3937 1.2933 2.4645 6.0359 1.0814 1.0906 4.4376 5.9369 9.0272 8.5958 12.1657 1.0698 1.0843 1.0861 1.0806 1.0707 1.0933 1.1029 1.0936 1.0981 1.1062 1.0794 1.0665 1.0666 0.0005 0.0019 0.0050 0.0324 0.0349 0.0274 0.0574 0.1248 0.0656 0.1430 0.0735 0.0754 0.3151 0.1146 0.3123 0.1129 0.1832 0.2452 0.5597 0.6509 0.3725 0.7892 0.9558 0.5805 1.0878 0.8090 0.9256 1.1412 1.8994 0.7396 0.8773 0.5307 0.9240 1.2934 0.5279 0.7378 2.1719 1.0947 1.6506 1.4011 0.5914 3.5348 2.6714 1.9798 1.5345 2.3715 1.8186 1.3934 1.2096 1.9590 1.6895 2.1269 1.4306 2.3658 1.8613 1.3840 1.4673 1.7741 1.0517 1.7112 2.1716 1.4147 1.4207 1.5729 1.3571 2.5808 1.4178 2.6210 2.3145 1.4620 1.5885 1.7758 1.5347 1.4635 2.8225 7.2613 1.3369 1.3594 5.6993 7.8928 12.7989 13.1636 19.8769 5.4466 5.6318 5.7003 5.9013 5.9059 6.1277 6.3426 6.7493 6.8532 6.9806 7.7844 7.9548 7.9951 0.2114 1.3235 1.1631 0.3048 0.2361 4.2734 6.8064 2.6740 25.5979 10.1451 74.0702 85.8583 0.2522 58.8767 6.9173 89.6666 37.9994 41.3023 4.6175 1.6783 15.0548 10.5313 12.2841 33.2198 11.0466 8.4893 14.7898 15.4254 1.9849 3.0894 57.3089 39.5986 65.1402 15.7618 27.2841 19.9316 3.3516 11.9532 23.4014 30.3631 3.4200 9.1481 22.1167 77.6036 55.3157 59.5084 27.9560 3.9768 25.6067 41.1714 39.2641 16.5623 5.5807 10.6477 28.0832 53.8965 75.9573 7.0971 18.0698 89.3113 80.2262 5.7776 3.2125 11.0069 20.3455 5.4370 3.9598 10.7216 85.4752 10.4095 6.7879 16.3460 2.2829 8.7423 12.6043 0.6819 4.5534 30.7235 9.2568 55.4497 25.0536 434.9371 481.5077 54.8921 22.9756 60.0697 7.3241 29.9463 14.7675 6.0799 8.9785 0.1634 3.3015 205.3116 8.4477 7.9909 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.07 -0.26 -0.12 -0.05 0.32 0.07 -0.06 0.02 -0.05 0.03 0.00 0.05 0.01 -0.05 0.01 -0.01 0.05 0.02 0.04 -0.03 -0.04 -0.01 -0.09 -0.04 -0.04 -0.02 0.09 0.01 0.00 0.09 -0.05 -0.06 -0.05 0.04 0.06 0.04 0.04 0.20 -0.03 -0.03 -0.01 0.02 0.01 0.04 0.05 0.03 0.01 0.00 0.02 0.00 -0.03 0.02 -0.06 -0.02 -0.02 -0.05 -0.07 -0.02 -0.09 -0.07 -0.03 -0.04 0.14 0.02 -0.01 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