Gaussian 09 GINC-KIMIK2075 CBGUSER 000194061 EM64L-G09RevD.01 21-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 308.28809999999976 0 1 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25022.inp" -scrdir="/scratch/" chk=000194061.chk nprocshared=4 mem=3GB #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 000194061 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 32 32 16 16 16 16 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 0 0 0 0 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 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 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 10 10 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 7 11 8 17 9 18 11 17 18 8 9 22 23 24 25 26 11 12 27 28 19 29 30 15 17 31 32 16 18 33 34 20 35 36 21 37 38 39 40 41 42 43 44 45 46 47 1.8378 1.8152 1.8212 1.8221 1.4554 1.3895 1.197 1.1961 1.2055 1.5139 1.5276 1.1241 1.1109 1.1118 1.1101 1.1048 1.4934 1.5363 1.1135 1.114 1.5244 1.1093 1.1093 1.5353 1.4902 1.1209 1.1111 1.5339 1.5001 1.1132 1.1119 1.5246 1.1086 1.1104 1.5245 1.1088 1.111 1.0971 1.0964 1.0963 1.0961 1.0965 1.0969 1.0963 1.0963 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 8 9 1 1 1 8 8 9 2 2 2 7 7 23 3 3 3 7 7 25 11 11 11 12 12 27 1 1 4 10 10 10 19 19 29 15 15 15 17 17 31 16 16 16 18 18 33 13 13 13 20 20 35 14 14 14 21 21 37 2 2 5 3 3 6 12 12 12 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 17 18 8 9 22 9 22 22 7 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 4 10 10 19 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 20 35 36 35 36 36 21 37 38 37 38 38 5 13 13 6 14 14 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.3291 102.8831 118.0902 110.2417 102.9986 109.3463 113.2331 110.608 110.1275 110.9302 106.9241 108.886 112.4157 110.6431 106.8549 106.7413 110.0952 103.8867 112.4707 113.4834 109.7454 111.7014 110.4266 109.7943 109.9012 109.9208 104.8788 120.5303 110.1982 129.2715 111.491 109.6344 109.5934 110.1556 110.2007 105.5965 111.8145 110.1685 110.194 107.6262 111.9004 104.8737 111.0459 110.6295 110.9347 108.4208 110.5586 105.0631 111.449 109.7455 109.5615 110.1376 110.1619 105.6202 111.3799 109.8187 109.5736 110.0451 110.2088 105.6561 119.8883 110.0938 130.0097 121.4974 107.7748 130.717 110.9706 111.8778 111.9015 107.171 107.2087 107.4528 111.8955 111.7688 110.9536 107.4754 107.2884 107.2111 111.8527 111.8772 110.9378 107.4721 107.1929 107.2561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 11 11 11 7 7 17 17 17 8 8 18 18 18 9 9 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 12 12 27 27 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 15 15 31 31 32 32 18 18 18 33 33 33 34 34 34 16 16 33 33 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 11 11 8 8 8 17 17 9 9 9 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 9 22 4 10 7 23 24 5 13 7 25 26 6 14 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 1 4 1 4 1 4 19 29 30 19 29 30 19 29 30 39 40 41 39 40 41 39 40 41 20 35 36 20 35 36 20 35 36 2 5 2 5 2 5 21 37 38 21 37 38 21 37 38 3 6 3 6 3 6 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -86.7267 152.1675 35.0804 -3.4586 176.5219 66.7626 -170.341 -55.2274 11.3191 -167.7335 -111.2114 11.1359 128.5889 -6.7926 174.2832 69.348 -50.3157 -169.6935 -175.8686 64.4678 -54.91 -51.7087 -171.3723 69.2499 35.5333 -85.3093 149.3585 -83.5127 155.6447 30.3125 152.0658 31.2232 -94.109 175.9208 -4.1009 53.294 -126.7277 -61.8725 118.1058 179.5324 -58.2155 57.2517 -57.5411 64.7109 -179.8219 57.3983 179.6503 -64.8825 179.9118 60.2679 -60.3807 57.9604 -61.6834 177.668 -58.1578 -177.8016 61.5498 -175.9448 61.7773 -53.7631 -56.3089 -178.5868 65.8728 58.9346 -63.3433 -178.8837 -163.606 17.4664 75.2732 -103.6543 -39.4357 141.6367 175.7762 -62.0591 53.5729 55.3364 177.5011 -66.8669 -60.8526 61.3121 176.9441 144.9363 -33.8535 -93.3248 87.8854 21.3497 -157.44 -59.9798 60.6168 -179.7729 62.0718 -177.3315 -57.7213 178.1855 -61.2179 58.3923 -60.9351 59.7035 179.4325 177.0311 -62.3304 57.3986 60.9007 -178.4608 -58.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 17391 NPrTT= 84772 LenC2= 14183 LenP2D= 41486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.94D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00092 0.00130 0.00281 0.00293 0.00324 0.00342 0.00427 0.00433 0.00450 0.00516 0.00709 0.00966 0.01275 0.02044 0.02413 0.02593 0.03454 0.03539 0.03611 0.03623 0.03637 0.03939 0.03961 0.04136 0.04201 0.04624 0.04829 0.04848 0.04852 0.04969 0.05246 0.05278 0.05374 0.05402 0.05417 0.05521 0.05525 0.05533 0.05567 0.05568 0.05574 0.05672 0.05925 0.07740 0.08215 0.08243 0.08257 0.09452 0.09560 0.09727 0.11272 0.11554 0.12102 0.12118 0.12152 0.13029 0.13139 0.13231 0.13433 0.14104 0.15948 0.15994 0.15998 0.16001 0.16003 0.16008 0.16027 0.16027 0.16048 0.17049 0.18939 0.20920 0.21616 0.21725 0.21876 0.22011 0.22032 0.22333 0.22383 0.23302 0.23630 0.23987 0.24530 0.24729 0.24905 0.25022 0.25123 0.25512 0.25789 0.26705 0.27413 0.28812 0.28974 0.29246 0.29750 0.29958 0.29970 0.30177 0.31163 0.31500 0.31557 0.32204 0.32254 0.32287 0.32406 0.32419 0.32475 0.32500 0.32539 0.32565 0.32607 0.32656 0.32677 0.32734 0.32759 0.32842 0.33119 0.33240 0.33673 0.34009 0.34014 0.34026 0.34064 0.34086 0.34098 0.34101 0.34103 0.34126 0.37324 0.42037 0.47790 0.91259 1.03362 1.05947 RFO step: Lambda=-1.16676149D-08. 1 2 3 0.00145780 0.00000102 0.00000000 0.00000058 0.00000001 0.00000001 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 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D103 D104 D105 3.59732 3.52689 3.56048 3.53642 2.81742 2.65350 2.36409 2.36236 2.36422 2.90698 2.88504 2.09209 2.07910 2.08722 2.08508 2.09094 2.87499 2.92724 2.08972 2.09824 2.91479 2.09198 2.08846 2.92234 2.86997 2.09939 2.09113 2.91679 2.86971 2.09698 2.08892 2.91531 2.09212 2.08820 2.91500 2.09154 2.08885 2.08793 2.09040 2.09082 2.09081 2.09057 2.08814 2.09111 2.09089 2.08795 1.73429 1.70182 2.02251 1.94447 1.91619 1.82083 1.96333 1.92114 1.89190 1.96267 1.85641 1.85703 1.95884 1.90710 1.91858 1.87771 1.90658 1.89546 1.95420 1.93181 1.89712 1.97017 1.92056 1.86388 1.93804 1.90572 1.86069 2.14774 1.95917 2.17619 1.95017 1.90602 1.89988 1.91837 1.92696 1.86009 1.97822 1.91332 1.94253 1.84827 1.91862 1.85657 1.97142 1.91765 1.94828 1.87263 1.90038 1.84789 1.95091 1.90808 1.89963 1.91869 1.92537 1.85873 1.95319 1.90752 1.90258 1.91936 1.92601 1.85233 2.12789 1.96859 2.18619 2.13707 1.93049 2.21546 1.93598 1.94359 1.94069 1.87994 1.88046 1.88043 1.94455 1.93899 1.93682 1.88066 1.87969 1.88039 1.94008 1.94493 1.93716 1.87952 1.87958 1.87971 -1.84842 2.24800 0.22375 -0.05225 3.07628 1.27963 -2.85273 -0.80766 0.14096 -2.96766 -3.02687 -0.90191 1.16465 -0.04043 3.08334 1.14570 -0.94669 -3.07956 -2.97721 1.21359 -0.91928 -0.86543 -2.95782 1.19250 1.14491 -0.95013 -3.06985 -1.03100 -3.12604 1.03743 3.12374 1.02870 -1.09102 2.46247 -0.69244 0.28666 -2.86824 -1.72629 1.40198 3.06012 -1.09697 0.92741 -1.05683 1.06927 3.09364 0.98991 3.11600 -1.14281 3.12986 1.03632 -1.06104 1.01090 -1.08264 3.10318 -1.03622 -3.12976 1.05607 -3.03754 1.11724 -0.90651 -0.97672 -3.10512 1.15430 1.07234 -1.05606 -3.07982 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-0.00008 -0.00147 -0.00147 -0.00161 -0.00160 -0.00154 -0.00153 0.00012 0.00012 0.00013 0.00012 0.00012 0.00012 0.00013 0.00013 0.00013 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 0.00002 0.00000 -0.00019 0.00006 0.00003 0.00002 0.00007 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00001 -0.00008 0.00008 0.00000 -0.00006 0.00005 0.00001 0.00003 -0.00013 0.00008 -0.00003 0.00008 -0.00002 -0.00006 0.00002 -0.00004 0.00013 -0.00002 -0.00004 -0.00007 0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00005 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00006 0.00005 0.00005 0.00000 -0.00006 -0.00015 0.00009 -0.00009 0.00009 0.00013 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00006 -0.00005 0.00002 0.00006 0.00000 0.00007 -0.00007 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00048 -0.00041 -0.00046 -0.00003 -0.00007 0.00001 -0.00010 -0.00016 -0.00024 -0.00031 0.00137 0.00151 0.00145 -0.00006 -0.00009 0.00039 0.00056 0.00056 0.00040 0.00057 0.00057 0.00040 0.00058 0.00057 0.00038 0.00031 0.00029 0.00046 0.00039 0.00037 0.00043 0.00036 0.00034 -0.00065 -0.00069 -0.00058 -0.00062 -0.00070 -0.00075 -0.00023 -0.00022 -0.00020 -0.00028 -0.00027 -0.00024 -0.00021 -0.00020 -0.00018 -0.00034 -0.00034 -0.00034 -0.00035 -0.00036 -0.00036 -0.00037 -0.00038 -0.00038 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00016 -0.00024 -0.00016 -0.00024 -0.00021 -0.00029 -0.00048 -0.00053 -0.00049 -0.00022 -0.00026 -0.00022 -0.00034 -0.00038 -0.00034 -0.00284 -0.00288 -0.00313 -0.00317 -0.00298 -0.00302 0.00030 0.00029 0.00030 0.00028 0.00027 0.00028 0.00030 0.00030 0.00030 0.00024 0.00025 0.00025 0.00026 0.00027 0.00027 0.00020 0.00021 0.00021 3.59720 3.52691 3.56048 3.53622 2.81748 2.65353 2.36411 2.36244 2.36419 2.90703 2.88504 2.09210 2.07910 2.08720 2.08507 2.09095 2.87499 2.92727 2.08972 2.09821 2.91481 2.09198 2.08847 2.92235 2.86997 2.09939 2.09113 2.91684 2.86972 2.09699 2.08887 2.91532 2.09212 2.08820 2.91499 2.09155 2.08885 2.08793 2.09039 2.09082 2.09081 2.09057 2.08814 2.09111 2.09088 2.08795 1.73429 1.70190 2.02251 1.94439 1.91627 1.82083 1.96327 1.92119 1.89191 1.96270 1.85628 1.85711 1.95880 1.90717 1.91856 1.87765 1.90660 1.89542 1.95433 1.93179 1.89707 1.97009 1.92058 1.86391 1.93801 1.90569 1.86076 2.14769 1.95923 2.17618 1.95016 1.90603 1.89987 1.91838 1.92695 1.86011 1.97820 1.91330 1.94247 1.84833 1.91868 1.85657 1.97136 1.91749 1.94836 1.87254 1.90047 1.84803 1.95087 1.90809 1.89964 1.91869 1.92539 1.85874 1.95321 1.90752 1.90252 1.91931 1.92603 1.85239 2.12788 1.96866 2.18612 2.13707 1.93052 2.21544 1.93597 1.94359 1.94068 1.87994 1.88048 1.88044 1.94454 1.93899 1.93682 1.88066 1.87969 1.88039 1.94007 1.94494 1.93715 1.87953 1.87958 1.87972 -1.84889 2.24759 0.22329 -0.05228 3.07621 1.27964 -2.85284 -0.80782 0.14073 -2.96797 -3.02550 -0.90040 1.16610 -0.04049 3.08324 1.14609 -0.94613 -3.07900 -2.97680 1.21416 -0.91871 -0.86503 -2.95724 1.19307 1.14530 -0.94982 -3.06955 -1.03054 -3.12565 1.03780 3.12418 1.02906 -1.09067 2.46182 -0.69313 0.28608 -2.86887 -1.72700 1.40124 3.05989 -1.09719 0.92721 -1.05710 1.06900 3.09340 0.98970 3.11580 -1.14298 3.12953 1.03598 -1.06138 1.01055 -1.08300 3.10283 -1.03659 -3.13014 1.05569 -3.03756 1.11725 -0.90653 -0.97670 -3.10508 1.15432 1.07232 -1.05607 -3.07984 -2.61032 0.56547 1.57468 -1.53271 -0.42417 2.75162 3.05539 -1.09747 0.92002 0.96544 3.09577 -1.16993 -1.07924 1.05109 3.06857 2.79899 -0.36146 -1.36857 1.75417 0.62409 -2.53636 -1.03832 1.05881 -3.13275 1.08396 -3.10210 -1.01048 3.12868 -1.05737 1.03425 -1.05691 1.03978 3.13474 3.10271 -1.08378 1.01117 1.06498 -3.12151 -1.02656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005223 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.279613e-08 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 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 10 10 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 7 11 8 17 9 18 11 17 18 8 9 22 23 24 25 26 11 12 27 28 19 29 30 15 17 31 32 16 18 33 34 20 35 36 21 37 38 39 40 41 42 43 44 45 46 47 1.9036 1.8664 1.8841 1.8714 1.4909 1.4042 1.251 1.2501 1.2511 1.5383 1.5267 1.1071 1.1002 1.1045 1.1034 1.1065 1.5214 1.549 1.1058 1.1103 1.5424 1.107 1.1052 1.5464 1.5187 1.1109 1.1066 1.5435 1.5186 1.1097 1.1054 1.5427 1.1071 1.105 1.5425 1.1068 1.1054 1.1049 1.1062 1.1064 1.1064 1.1063 1.105 1.1066 1.1065 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 8 9 1 1 1 8 8 9 2 2 2 7 7 23 3 3 3 7 7 25 11 11 11 12 12 27 1 1 4 10 10 10 19 19 29 15 15 15 17 17 31 16 16 16 18 18 33 13 13 13 20 20 35 14 14 14 21 21 37 2 2 5 3 3 6 12 12 12 39 39 40 15 15 15 42 42 43 16 16 16 45 45 46 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 17 18 8 9 22 9 22 22 7 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 4 10 10 19 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 20 35 36 35 36 36 21 37 38 37 38 38 5 13 13 6 14 14 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 99.3676 97.5068 115.8812 111.4099 109.7895 104.3256 112.4905 110.0732 108.3979 112.4528 106.3644 106.4001 112.2332 109.2687 109.9266 107.5847 109.2391 108.602 111.9675 110.6845 108.6968 112.8822 110.0399 106.7922 111.0413 109.1896 106.6094 123.0564 112.2523 124.6867 111.7368 109.2067 108.8551 109.9145 110.4067 106.5752 113.3438 109.6251 111.2986 105.8984 109.9291 106.3737 112.954 109.8732 111.628 107.2941 108.8838 105.8766 111.7789 109.3252 108.8406 109.9327 110.3158 106.4977 111.9094 109.2929 109.0099 109.9713 110.3523 106.1308 121.9189 112.7918 125.2594 122.4451 110.6092 126.9367 110.9233 111.3597 111.1935 107.7125 107.7427 107.741 111.4148 111.0957 110.9714 107.7538 107.6981 107.7385 111.1586 111.4363 110.9911 107.6885 107.6918 107.6996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 11 11 11 7 7 17 17 17 8 8 18 18 18 9 9 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 12 12 27 27 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 15 15 31 31 32 32 18 18 18 33 33 33 34 34 34 16 16 33 33 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 11 11 8 8 8 17 17 9 9 9 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 22 4 10 7 23 24 5 13 7 25 26 6 14 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 1 4 1 4 1 4 19 29 30 19 29 30 19 29 30 39 40 41 39 40 41 39 40 41 20 35 36 20 35 36 20 35 36 2 5 2 5 2 5 21 37 38 21 37 38 21 37 38 3 6 3 6 3 6 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -105.9064 128.8008 12.8197 -2.9937 176.2579 73.3175 -163.4495 -46.2755 8.0766 -170.0342 -173.4271 -51.6755 66.7296 -2.3167 176.6622 65.6437 -54.2415 -176.4456 -170.5814 69.5335 -52.6707 -49.5855 -169.4706 68.3252 65.5986 -54.4385 -175.8894 -59.0718 -179.1089 59.4402 178.9774 58.9402 -62.5107 141.0891 -39.6738 16.4245 -164.3383 -98.9094 80.3278 175.332 -62.8517 53.1365 -60.5516 61.2646 177.2528 56.7175 178.5338 -65.4781 179.328 59.3767 -60.793 57.9204 -62.031 177.7993 -59.3708 -179.3222 60.5081 -174.0381 64.0134 -51.9394 -55.962 -177.9105 66.1367 61.4407 -60.5079 -176.4607 -149.551 32.4128 90.2317 -87.8045 -24.291 157.6728 175.0884 -62.85 52.7409 55.328 177.3896 -67.0194 -61.8167 60.2449 175.8359 160.5331 -20.545 -78.234 100.6879 35.9281 -145.15 -59.5084 60.6485 -179.5107 62.0903 -177.7528 -57.912 179.2433 -60.5998 59.241 -60.5705 59.5607 179.5926 177.7572 -62.1116 57.9203 61.0074 -178.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 308.28809999999976 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.411640 0.000000 2.580248 4.757079 0.000000 2.633511 2.825280 4.921259 0.000000 4.577184 2.631065 5.434318 3.447121 0.000000 3.435506 6.367212 2.265902 5.531480 6.576523 0.000000 1.837757 2.752886 2.394310 2.918730 3.164025 3.712710 0.000000 2.755776 1.821194 3.148283 3.461427 2.931301 4.982318 1.513876 0.000000 2.640812 4.157380 1.455419 4.301689 4.211718 2.720156 1.527618 2.539680 0.000000 2.719750 4.407327 5.243550 2.434386 5.782081 5.532278 4.198454 4.820266 5.275515 0.000000 1.815191 3.227015 4.353269 1.197031 4.343562 4.896945 2.845500 3.525933 4.077764 1.493392 0.000000 4.125152 5.086767 6.687032 2.864474 6.245298 6.872743 5.349814 5.887197 6.546619 1.536272 2.507397 0.000000 5.227484 2.721465 6.917228 3.133974 2.437897 8.026394 4.557389 4.180245 5.970499 5.268482 4.201508 5.200467 0.000000 3.708007 6.565879 2.335326 6.318023 7.613550 2.462272 4.457190 5.198073 3.708667 5.715273 5.403497 7.231316 8.784117 0.000000 6.514661 4.105862 8.034791 4.335727 2.896070 9.004394 5.646565 5.353580 6.920483 6.570893 5.493000 6.348265 1.535328 10.015996 0.000000 5.104482 8.067260 3.609366 7.649562 8.943188 2.960082 5.815805 6.648696 4.870780 6.929122 6.726489 8.399664 10.209873 1.533897 11.390266 0.000000 4.330057 1.822056 5.637059 2.863935 1.196091 6.887868 3.291749 2.848922 4.621741 5.120614 3.794685 5.473355 1.490227 7.658277 2.505684 9.072904 0.000000 3.006836 5.856527 1.389529 5.445637 6.469075 1.205492 3.382520 4.399450 2.439984 5.330823 4.711884 6.788900 7.846962 1.500101 8.954701 2.501159 6.664838 0.000000 5.244398 6.429328 7.728065 4.372221 7.757713 7.767458 6.681880 7.207748 7.784427 2.529761 3.857380 1.524362 6.607759 7.881044 7.739364 8.925843 6.951320 7.664113 0.000000 7.549703 5.234724 9.319167 5.126467 4.388249 10.190601 6.929314 6.671082 8.269759 7.096454 6.264740 6.548229 2.528539 11.174197 1.524593 12.552550 3.853413 10.164873 7.781744 0.000000 6.076237 8.968464 4.805302 8.648912 10.139051 4.429890 6.981542 7.652198 6.175794 7.610230 7.627527 9.067164 11.235096 2.526234 12.504187 1.524493 10.154509 3.853274 9.392195 13.616195 0.000000 2.451436 2.887312 3.331888 2.494185 2.476910 4.171589 1.124062 2.180191 2.186070 4.279867 2.817707 5.185332 3.966384 5.348720 4.874862 6.617922 2.770195 4.133364 6.618334 6.157090 7.859094 0.000000 2.896240 2.393472 2.958237 4.149002 4.006734 5.054017 2.192822 1.110888 2.869576 5.014813 3.941413 6.212451 5.031899 4.737923 6.295452 6.219845 3.809585 4.237916 7.392596 7.551510 7.063046 3.121153 0.000000 3.747709 2.421468 3.600910 4.280575 2.713271 5.446318 2.171300 1.111759 2.768753 5.873737 4.515434 6.877441 4.416441 5.814052 5.356095 7.182609 2.970580 4.927047 8.244193 6.782200 8.247511 2.590456 1.785015 0.000000 3.090780 4.921678 2.112069 4.521145 4.546861 2.259101 2.205063 3.476423 1.110115 5.502102 4.345190 6.693971 6.360643 3.976063 7.170887 4.899592 5.085286 2.507458 7.922705 8.487923 6.329029 2.405019 3.937588 3.655165 0.000000 3.609120 4.420382 2.027476 5.097752 4.269793 3.498715 2.213427 2.666015 1.104802 6.255345 5.000082 7.500909 6.276108 4.289136 7.125577 5.368307 4.828300 3.151665 8.773618 8.559068 6.643356 2.799711 2.939809 2.462170 1.811529 0.000000 2.856529 5.262337 5.136755 3.173697 6.451541 5.012602 4.505212 5.367516 5.313333 1.113511 2.151943 2.182808 6.201833 5.257014 7.440054 6.304123 5.938207 4.932521 2.762881 8.002948 6.971303 4.625695 5.517224 6.406189 5.387760 6.368396 0.000000 2.924726 4.417167 5.306896 3.127433 6.230675 5.881333 4.494590 4.855428 5.556661 1.113989 2.144282 2.183418 5.650413 5.590121 7.066360 6.855668 5.473519 5.462539 2.762251 7.595027 7.355357 4.804300 4.817641 5.956720 5.959976 6.470039 1.765759 0.000000 4.411619 5.425894 6.901028 2.828572 6.107000 6.842196 5.446732 6.160091 6.588989 2.176239 2.747248 1.109321 5.155089 7.565852 6.104971 8.664770 5.468018 6.944559 2.172467 6.269088 9.461225 5.075643 6.644113 7.067752 6.569952 7.558815 2.547248 3.100753 0.000000 4.454717 4.607417 7.027463 2.773320 5.869841 7.501561 5.435814 5.716818 6.785100 2.175696 2.739081 1.109301 4.472444 7.800848 5.639722 9.074163 4.955778 7.329991 2.173027 5.735499 9.748186 5.236533 6.073441 6.660351 7.045407 7.642806 3.099769 2.548336 1.767158 0.000000 4.857077 3.028198 6.854611 2.431040 3.032407 7.734625 4.536087 4.447011 5.992115 4.440314 3.528510 4.192210 1.120914 8.535337 2.190981 9.927976 2.118689 7.623854 5.595543 2.758833 10.929817 3.905245 5.266870 4.900980 6.286471 6.483070 5.366483 4.933413 4.079996 3.486539 0.000000 5.647584 2.769483 7.375008 3.715947 3.245208 8.672031 5.115645 4.476598 6.570357 5.530247 4.626458 5.420000 1.111067 9.158678 2.183900 10.635828 2.165736 8.361948 6.710145 2.776014 11.554306 4.721674 5.148994 4.751980 7.094003 6.837885 6.555822 5.717151 5.565589 4.543666 1.769261 0.000000 3.378110 6.393683 2.865109 5.931421 7.691193 2.973108 4.552078 5.278927 4.156304 4.952743 4.892596 6.455919 8.562839 1.113198 9.870185 2.189808 7.576424 2.131870 6.968706 10.921304 2.752797 5.418481 4.801279 6.064246 4.457400 4.892051 4.448515 4.736700 6.878194 7.068118 8.209126 8.877166 0.000000 4.009675 6.402778 2.372087 6.630237 7.625901 3.292691 4.549617 4.976388 3.824722 6.153856 5.762543 7.690022 8.823588 1.111950 10.089773 2.192743 7.645000 2.158297 8.375557 11.290385 2.800464 5.565743 4.325465 5.519664 4.343961 4.181662 5.861544 5.882812 8.119868 8.134846 8.690006 9.101606 1.766075 0.000000 7.060775 4.329312 8.319669 5.132643 2.983734 9.461209 5.986099 5.485306 7.173713 7.400165 6.244289 7.298271 2.176304 10.410932 1.108604 11.798919 2.776147 9.350929 8.698963 2.171902 12.917973 5.292894 6.396859 5.287026 7.498126 7.211177 8.281469 7.812213 7.122498 6.567190 3.108703 2.541554 10.346447 10.387356 0.000000 6.429672 4.482179 7.834022 4.288435 2.706002 8.583889 5.470890 5.433487 6.615365 6.627763 5.474809 6.451200 2.175244 9.844982 1.110355 11.142165 2.711700 8.671704 7.887257 2.173529 12.342508 4.548712 6.467766 5.386787 6.705560 6.838439 7.376025 7.261286 6.045198 5.901098 2.561683 3.100108 9.762061 10.005536 1.767704 0.000000 5.662754 8.416827 3.730060 8.185626 9.083405 3.132949 6.053845 6.849201 4.890098 7.736986 7.363914 9.215751 10.571273 2.176108 11.678415 1.108763 9.339278 2.770359 9.847445 12.919920 2.170753 6.841639 6.446010 7.222761 4.874506 5.191477 7.166473 7.708780 9.427342 9.845902 10.380282 11.035171 3.105495 2.539564 12.010325 11.384863 0.000000 5.207491 8.386784 4.025154 7.595893 9.091365 2.715380 6.014473 7.043858 5.102214 6.806373 6.678009 8.197950 10.319252 2.174612 11.446372 1.110978 9.245167 2.700454 8.677108 12.558360 2.174508 6.672119 6.758794 7.613557 4.908619 5.729905 6.050054 6.873637 8.354662 8.969498 9.946254 10.823487 2.570297 3.106627 11.932504 11.121211 1.768748 0.000000 6.199331 7.068655 8.721560 4.978082 8.254490 8.732555 7.518074 8.008112 8.680287 3.488672 4.672737 2.173525 6.866553 8.956141 7.862063 9.993109 7.415039 8.684289 1.097055 7.693157 10.473151 7.343841 8.263670 9.005908 8.784216 9.654884 3.774212 3.774646 2.507674 2.509598 5.813000 6.940345 8.056667 9.456250 8.863197 8.032374 10.906591 9.710663 0.000000 5.364654 7.071672 7.708709 4.847620 8.291908 7.458983 6.920581 7.623851 7.856884 2.804403 4.192737 2.184351 7.382755 7.613929 8.493354 8.508668 7.594136 7.447966 1.096418 8.609685 8.941692 6.882556 7.785357 8.669523 7.889155 8.900697 2.580691 3.126276 2.544497 3.098334 6.361549 7.585336 6.679207 8.221406 9.466361 8.530667 9.464080 8.154819 1.765183 0.000000 5.402207 6.466170 7.824403 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1.106578 9.555788 2.204343 10.922932 2.162572 8.687333 7.650891 2.838544 11.933474 4.706554 5.180112 4.669197 7.174384 6.625445 6.688927 5.365533 7.302823 6.064509 1.775340 0.000000 4.910625 7.082689 2.787542 7.450931 7.961910 3.045819 5.021786 5.439594 4.132789 7.405820 6.708392 8.527450 9.561438 1.109672 10.716751 2.185920 8.178027 2.130580 9.492281 12.069360 2.769392 6.004172 4.827471 5.832790 4.251425 4.741451 6.793430 7.991675 8.203132 9.174531 9.644973 9.800557 0.000000 5.104808 6.356181 2.492963 7.530351 7.248620 3.273814 4.741378 4.679335 3.961202 7.839404 6.937206 9.100825 8.912699 1.105409 9.972307 2.205007 7.475732 2.148168 10.170128 11.391123 2.845743 5.786600 3.934230 4.873346 4.501748 4.305992 7.394041 8.267820 8.920634 9.604363 9.193617 9.097298 1.767607 0.000000 7.311575 4.289251 8.144430 5.902782 3.164294 9.662712 6.152479 5.433053 7.211394 7.887005 6.785431 8.514593 2.179514 10.348012 1.107104 11.515381 2.842961 9.341405 9.702522 2.184076 12.657191 5.583289 6.261874 5.072330 7.889054 6.896980 8.739804 7.606551 8.988961 7.830016 3.097887 2.540067 10.827276 9.915943 0.000000 6.878276 4.566483 7.840737 5.027995 2.674170 9.111484 5.704253 5.427800 6.665913 7.261366 6.111992 7.640555 2.171694 10.162570 1.105030 11.316565 2.741437 8.974401 8.916917 2.187423 12.582848 4.882179 6.433663 5.102513 7.135366 6.342184 8.185313 7.172630 7.976198 6.866638 2.546633 3.102123 10.600850 9.914372 1.772454 0.000000 7.044249 8.258245 3.968491 9.157725 8.449689 3.048052 6.320015 6.424136 5.085853 9.783469 8.752674 10.863652 10.502107 2.176290 11.333466 1.106793 8.992150 2.823218 12.036118 12.830402 2.184191 7.178079 5.937541 6.268558 5.398339 5.007789 9.389555 10.359491 10.494526 11.310911 10.811761 10.864537 3.096137 2.539368 11.225303 11.076072 0.000000 6.855490 8.780111 4.101477 9.021510 8.990772 2.695786 6.465689 6.943202 5.140656 9.390382 8.512883 10.330466 10.990234 2.171572 11.919223 1.105373 9.515787 2.739895 11.420807 13.361935 2.187999 7.277313 6.525835 6.978887 5.102820 5.297343 8.884797 10.097108 9.829088 10.883474 11.127397 11.401356 2.555702 3.103377 11.967272 11.612062 1.768233 0.000000 6.203383 8.098883 9.149520 5.089385 8.813939 10.327107 7.554449 8.546476 8.426355 3.522612 4.743541 2.194795 8.173279 10.864901 9.318529 12.229812 8.310875 10.062556 1.104887 9.431683 13.097413 7.155598 8.979390 9.411331 7.972275 9.258496 3.838314 3.792873 2.522391 2.538135 7.179821 8.343597 10.334374 11.073807 10.276278 9.361068 12.830906 12.145230 0.000000 5.308292 7.600794 8.240160 5.023232 8.745116 9.532991 6.950609 7.893870 7.778777 2.822580 4.264273 2.201290 8.283458 9.727235 9.610295 11.106323 8.194950 9.121255 1.106191 9.924442 11.828914 6.811489 8.126467 8.866278 7.378939 8.736546 2.642021 3.122734 2.555872 3.114547 7.429181 8.346028 9.090082 9.902276 10.454794 9.729530 11.791797 11.078644 1.785533 0.000000 5.629593 7.092123 8.759999 4.712917 8.262368 10.285305 7.070727 7.795946 8.163190 2.831386 4.221220 2.199366 7.332795 10.509253 8.600849 11.966690 7.547542 9.824564 1.106416 8.698534 12.749034 6.787095 8.132967 8.733715 7.930462 9.024765 3.204347 2.587308 3.110212 2.550211 6.430745 7.290391 9.997522 10.544261 9.477519 8.840220 12.543723 12.043495 1.786059 1.787092 0.000000 8.151809 5.382729 9.764474 6.299703 5.011088 11.457806 7.510346 6.968883 8.807044 7.851263 7.158868 8.242275 2.823966 12.045900 2.202393 13.355259 4.270466 11.068959 9.132566 1.106409 14.440026 6.859971 7.746479 6.949295 9.348131 8.734593 8.822850 7.332107 8.929298 7.418342 3.119983 2.655607 12.343782 11.622990 2.557753 3.114479 13.213993 13.785189 9.596911 10.009997 8.684485 0.000000 7.777556 5.619936 9.519251 5.497502 4.716700 10.998931 7.154975 6.973872 8.370297 7.237727 6.536292 7.348452 2.828081 11.894223 2.198270 13.189791 4.210276 10.765996 8.308029 1.106281 14.382403 6.307331 7.897141 6.976912 8.724417 8.304472 8.289580 6.899354 7.918484 6.404457 2.584882 3.214733 12.154535 11.630275 3.109660 2.548063 13.091502 13.482257 8.622637 9.265502 8.001623 1.787305 0.000000 8.889888 6.271946 10.188380 6.850837 5.069270 11.602704 7.975001 7.556238 9.083170 8.751798 7.892766 8.993854 3.521385 12.502681 2.195727 13.707057 4.745490 11.390457 10.018802 1.104995 14.907260 7.190607 8.458485 7.326341 9.562072 8.828656 9.759148 8.417077 9.520290 8.088839 3.794119 3.847503 12.898651 12.165118 2.523694 2.536896 13.471073 14.059233 10.373059 10.942722 9.716240 1.785633 1.785989 0.000000 7.469121 9.425248 5.183226 10.036201 10.304947 4.780999 7.534743 7.776553 6.551972 9.889021 9.275839 10.997406 11.984619 2.829004 13.088741 2.199135 10.567095 4.215562 11.858281 14.485161 1.106568 8.524113 7.049159 8.032609 6.663167 6.959617 9.185712 10.445578 10.638517 11.701132 12.147597 12.180320 2.585374 3.222699 13.094664 12.974347 3.110424 2.552335 12.689710 11.344050 12.369551 14.735813 14.637759 15.280430 0.000000 7.631438 8.922793 5.068229 10.148388 9.822257 4.988547 7.398029 7.300183 6.500485 10.253101 9.485903 11.492047 11.522238 2.825213 12.541606 2.202547 10.082094 4.265148 12.444478 13.980176 1.106451 8.428669 6.489444 7.407367 6.887349 6.733456 9.665674 10.687286 11.250866 12.091327 11.844232 11.661258 3.115908 2.666122 12.402941 12.482639 2.558500 3.115175 13.341198 12.034848 12.847647 14.185310 14.263717 14.725124 1.786827 0.000000 8.602096 10.184990 5.877814 11.014448 10.752876 5.053236 8.309023 8.438992 7.171063 11.187396 10.400937 12.286071 12.642921 3.520063 13.598106 2.195751 11.163707 4.738739 13.266447 15.063574 1.104893 9.252990 7.768799 8.468041 7.351366 7.316039 10.585288 11.755149 11.897068 12.899045 12.906695 12.900661 3.793251 3.854153 13.504205 13.414360 2.524279 2.535121 14.079597 12.832347 13.788873 15.369521 15.297062 15.768947 1.785608 1.785602 0.000000 0.2722597 0.1124654 0.0864991 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= 256 256 256 256 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 84772 LenC2= 13531 LenP2D= 39065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.70D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 253 253 255 255 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1682.28102225945 -1681.98945736175 0.291564897698 -1682.68204800552 -0.692590643777 -1682.83236353676 -0.150315531231 -1682.88894159519 -0.056578058430 -1682.89646464462 -0.007523049438 -1682.89797014150 -0.001505496878 -1682.89812657982 -0.000156438315 -1682.89813919534 -0.000012615526 -1682.89834514912 -0.000205953775 -1682.89834449439 0.000000654731 -1682.89834626155 -0.000001767166 -1682.89834767599 -0.000001414435 -1682.89834788116 -0.000000205173 -1682.89834788371 -0.000000002548 -1682.89834788451 -0.000000000799 -1682.89834788453 -0.000000000019 -1682.89834788458 -0.000000000046 -1682.89834788 18 1.677798907074e+03 -8.129177518622e+03 2.685306535785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53724389e-01 -4.16574186e-01 -8.70604126e-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 37 38 39 40 41 42 43 44 45 46 47 16 16 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024246486 -0.007887427 -0.012817956 -0.002168959 -0.008013136 -0.043808721 -0.006370564 0.019535234 -0.014113421 -0.065722416 -0.042375817 0.032167731 -0.025216619 0.043983581 0.073799434 0.019568674 -0.014793582 0.063298933 -0.012222713 0.000353794 0.020147436 -0.009245981 0.022535189 -0.000469672 -0.008470045 0.009545059 0.012826524 0.009881385 -0.014997605 -0.006052552 0.059535311 0.031727084 -0.015122418 -0.005476817 -0.002190196 0.002331148 -0.003743896 -0.018850503 0.003873331 0.007373729 0.001923442 -0.006425270 -0.002322042 0.003892045 0.005563142 0.003480082 -0.001244841 0.007052617 0.023872125 -0.030424153 -0.061623608 -0.010177114 0.016185702 -0.052416904 0.001397392 -0.005827687 -0.000696833 -0.003784522 -0.003757594 0.002218385 0.005694871 0.003489616 -0.000002648 0.006069370 0.006053532 -0.009692498 -0.000583828 -0.004100720 0.003933583 0.001807729 -0.003660889 0.001656620 -0.000688679 -0.000917920 -0.004323133 -0.004473142 -0.004642085 0.002115587 -0.004199928 0.001107976 -0.000074060 -0.002559244 0.000390092 0.002947164 0.000616342 0.001096408 -0.001357704 0.001516580 0.000996249 0.000451438 -0.004750431 0.006094051 0.000148546 0.001175386 0.004158902 0.001514132 0.000165734 0.001038695 0.003307372 -0.000475088 -0.002602616 0.005846307 0.000682594 -0.000392112 -0.000404619 0.000274116 -0.000379571 -0.002836363 -0.000583680 -0.000665595 -0.001005362 -0.001629430 0.000805326 -0.002435264 -0.000943422 -0.005457711 0.000300562 0.005263737 0.001733551 0.003627606 0.000694372 0.002030952 -0.006359322 -0.001425583 -0.000857891 -0.006721607 0.005583947 -0.003005832 0.001592618 -0.004549436 -0.001768852 0.003065396 0.001570034 -0.006198446 -0.002078829 -0.003072526 0.003398908 -0.004856317 0.004386106 0.002937396 0.001909471 0.073799434 0.016804955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1682.94324008350 -1682.94325005554 -0.000009972046 -1682.94324988739 0.000000168159 -1682.94325012532 -0.000000237932 -1682.94325014958 -0.000000024263 -1682.94325015602 -0.000000006442 -1682.94325015618 -0.000000000162 -1682.94325015619 -0.000000000009 -1682.94325016 8 1.676388200271e+03 -7.902172693409e+03 2.572526699193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097783 -88.094904 -18.808890 -18.778002 -18.773767 -18.763233 -10.030076 -10.014222 -10.010074 -9.966108 -9.951236 -9.937890 -9.920459 -9.914751 -9.914547 -9.905429 -9.899715 -9.898355 -9.891449 -9.887097 -9.886786 -7.699075 -7.696279 -5.721450 -5.718745 -5.716687 -5.713989 -5.710115 -5.707059 -1.009666 -0.975470 -0.971936 -0.933028 -0.771250 -0.734664 -0.731321 -0.726457 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0.273108 0.274286 0.275447 0.280431 0.281791 0.288272 0.291078 0.294531 0.299434 0.304237 0.306643 0.308711 0.319303 0.325381 0.335531 0.341462 0.353980 0.359069 0.362910 0.368369 0.377428 0.380557 0.386875 0.396045 0.402071 0.409594 0.424240 0.431701 0.443100 0.446878 0.454436 0.462258 0.469984 0.475624 0.479058 0.490753 0.500938 0.512836 0.524484 0.524765 0.547516 0.556784 0.571941 0.590059 0.594840 0.634844 0.640282 0.659730 0.671005 0.682852 0.691057 0.706487 0.715284 0.731538 0.745453 0.752461 0.774162 0.796677 0.815027 0.837611 0.844516 0.856389 0.862750 0.874443 0.881330 0.886484 0.901004 0.927999 0.944077 0.946642 0.955321 0.959408 0.964490 0.965662 0.985002 0.991455 1.024622 1.040715 1.043005 1.047046 1.053950 1.062355 1.066668 1.083544 1.099939 1.104286 1.105367 1.111961 1.115253 1.118773 1.135264 1.153117 1.160016 1.175011 1.197445 1.215003 1.220950 1.226040 1.286923 1.297596 1.332064 1.373282 1.388588 1.411172 1.638471 1.646251 1.692005 1.747015 5.116648 5.135588 5.141693 5.181145 5.243169 5.264487 7.453285 7.479575 22.388033 22.395038 22.402179 22.470821 22.542408 22.543988 22.547366 22.578920 22.622259 22.626552 22.628640 22.644724 22.648936 22.657324 22.658729 41.500751 41.518389 41.531670 41.542478 191.705318 191.729823 121.095904 121.095881 29.115616 29.116696 29.116732 29.117061 15.957262 15.956704 15.956642 15.958400 15.957113 15.956816 15.956166 15.956003 15.955990 15.958965 15.958877 15.958904 15.957709 15.957720 15.957729 18.392340 18.392255 17.453372 17.453333 17.460962 17.460606 17.470389 17.470668 2.483395 2.664846 2.667601 2.806651 1.646603 1.517182 1.517964 1.411474 1.845058 1.791115 1.507361 1.491709 1.622351 1.755734 1.526795 1.445570 1.442541 1.443593 1.584910 1.672079 1.741556 1.367526 1.345699 1.104468 1.095835 1.077320 1.311208 1.518200 1.821887 1.680234 1.801326 1.352115 1.397912 1.229348 1.314753 1.288423 1.265752 1.291308 1.415602 1.379119 1.442516 1.627805 1.495035 1.599878 1.437325 1.435951 1.703031 1.429058 1.323462 1.314211 1.602131 1.197846 1.206615 1.198712 1.678651 2.270195 2.383595 2.007997 2.371336 1.973742 2.278071 2.082369 2.100908 2.249060 2.009873 2.069638 2.491185 2.570134 2.232695 1.082894 1.117403 1.117761 1.156102 1.137574 1.107202 1.265060 1.333165 1.117395 1.103462 1.131609 1.104566 1.086401 0.876551 1.156000 1.245002 1.283593 1.290156 1.298337 1.413763 1.603937 0.955836 0.982977 0.990152 1.326712 1.387221 1.457576 1.316293 1.494612 1.462218 1.346813 1.301599 1.445407 1.356492 1.394391 1.598547 1.553050 1.571354 1.453527 1.424530 1.316977 1.497693 1.338380 1.313449 1.302451 1.302325 1.403991 1.484940 1.550427 1.433364 1.437439 1.461002 1.450471 1.612637 1.505426 1.913117 1.666410 1.715352 1.542714 1.539100 1.352085 1.521277 1.755357 1.888933 1.963295 2.108702 2.239255 2.211704 2.345833 2.230145 1.961013 2.152184 2.469851 2.315266 2.389976 2.396192 2.293710 2.725168 2.358023 3.127683 2.301850 2.301410 2.376010 2.575451 2.536965 2.427134 1.906611 2.329779 2.488183 2.569738 2.329591 2.345018 2.390856 2.519258 2.603946 2.365485 2.548735 2.505268 2.523979 2.633339 2.708595 2.578644 2.873977 2.862773 2.799125 3.030018 2.961296 2.902658 2.975608 2.926273 2.840246 2.974116 3.017589 3.062885 3.095097 2.995326 3.031080 3.060056 3.121630 3.141682 2.623259 2.594986 2.614896 2.601872 2.598483 2.608911 2.619425 2.592572 2.596814 2.602632 2.614440 2.643452 2.659502 2.709799 2.731078 2.807662 2.750405 3.058740 2.589300 2.596713 2.608379 2.839307 3.045356 2.903940 2.715061 2.720047 2.892977 5.124088 5.070829 5.158410 5.311069 13.862683 13.878837 13.867197 13.856958 13.880727 13.879302 29.760816 29.756406 57.406372 57.409350 57.409629 57.410024 57.409834 57.409279 57.409275 57.398704 57.393510 57.392987 57.392925 57.378378 57.373386 57.373413 57.373818 105.850762 105.844933 105.844131 105.841191 495.265817 495.289638 1.676388200271D+03 PT14951.400S 2017-10-21T16:02:28.000+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 37 38 39 40 41 42 43 44 45 46 47 S S O O O O C C C 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 H H H H H H H H H H H H H 0.183209 0.199678 -0.267248 -0.134640 -0.137590 -0.188912 -0.391411 -0.704789 -0.351057 -0.416472 -0.074196 -0.352337 -0.425661 -0.484483 -0.357735 -0.354416 -0.089027 0.278098 -0.695376 -0.697439 -0.694912 0.354733 0.294594 0.278992 0.264482 0.233797 0.244639 0.247415 0.216075 0.215364 0.272209 0.233849 0.234945 0.242781 0.208840 0.223769 0.209034 0.226977 0.226823 0.212770 0.212794 0.210642 0.214275 0.225400 0.212522 0.213473 0.225521 0.00000 -18.76323 -10.03008 -10.01422 -10.01007 -9.96611 -9.95124 -9.93789 -9.92046 -9.91475 -9.91455 -9.90543 -9.89971 -9.89835 -9.89145 -9.88710 -9.88679 -7.69907 -7.69628 -5.72145 -5.71874 -5.71669 -5.71399 -5.71012 -5.70706 -1.00967 -0.97547 -0.97194 -0.93303 -0.77125 -0.73466 -0.73132 -0.72646 -0.70644 -0.68272 -0.65697 -0.64607 -0.63415 -0.60539 -0.56189 -0.54732 -0.54059 -0.52590 -0.50563 -0.48036 -0.46954 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74109 1.22727 0.97882 1.00702 1.07921 0.88041 1.80015 1.79042 1.80379 0.21095 0.21200 0.21038 0.71681 0.59731 0.76292 0.67556 0.35740 0.78083 0.74108 1.22728 0.97871 1.00691 1.08029 0.86399 1.79663 1.80069 1.79732 0.21138 0.21063 0.21113 0.67300 0.72662 0.68285 0.56895 0.66296 0.58338 1.13242 0.85926 0.95118 0.90189 1.13431 1.09982 1.17807 0.32819 0.29577 0.39243 1.13254 0.85913 0.97721 0.86686 1.04597 1.28343 1.03873 0.26280 0.41507 0.30491 1.13254 0.85913 0.97716 0.86801 1.16192 1.12507 1.08147 0.39328 0.34617 0.23813 1.13254 0.85915 0.97743 0.85600 1.14740 1.17122 1.05695 0.41235 0.41746 0.20758 1.17439 0.81400 0.71287 0.74713 0.84316 0.88147 0.86999 0.10008 0.14531 0.13127 1.17435 0.81416 0.71928 0.78514 0.86998 0.86212 0.90593 0.17748 0.15380 0.21211 1.17442 0.81412 0.74595 0.62430 0.89430 0.83350 0.85325 0.16577 0.07009 0.07555 1.17428 0.81417 0.72827 0.63881 0.91431 0.86593 0.89609 0.19159 0.03504 0.15315 1.17476 0.81383 0.79237 0.51797 0.79135 0.88108 0.75007 0.10114 0.09050 0.14209 1.17429 0.81433 0.72542 0.60654 0.92770 0.84258 0.88400 0.18480 0.06233 0.13080 1.17427 0.81417 0.72754 0.64269 0.87522 0.87878 0.92538 0.06792 0.11867 0.19003 1.17425 0.81418 0.72660 0.64955 0.91288 0.88225 0.89089 0.17386 0.10842 0.15614 1.17429 0.81433 0.72493 0.60640 0.85008 0.88981 0.91650 0.08559 0.11343 0.17784 1.17428 0.81434 0.72481 0.60408 0.90344 0.85875 0.89589 0.15630 0.09637 0.12073 1.17476 0.81384 0.79148 0.52165 0.79019 0.80801 0.82331 0.13370 0.12583 0.07327 1.17469 0.81393 0.81020 0.24646 0.76316 0.78127 0.87649 0.10992 0.08933 0.05834 1.17425 0.81438 0.72491 0.68562 0.90921 0.88923 0.90427 0.20578 0.17189 0.20032 1.17426 0.81438 0.72473 0.68616 0.90557 0.87899 0.91763 0.20305 0.15730 0.22064 1.17425 0.81438 0.72457 0.68615 0.90074 0.90825 0.89333 0.19149 0.20714 0.18197 0.49906 0.14448 0.50661 0.19640 0.50362 0.21114 0.50924 0.23202 0.50978 0.24401 0.51019 0.25610 0.50335 0.25796 0.51301 0.27387 0.51180 0.25816 0.50133 0.24539 0.50954 0.26120 0.50507 0.25668 0.50780 0.25424 0.51314 0.27734 0.51152 0.25613 0.51310 0.27628 0.51154 0.26068 0.51057 0.26436 0.51074 0.27736 0.51030 0.27951 0.51089 0.27981 0.51032 0.27753 0.51074 0.26565 0.51052 0.28065 0.51085 0.27989 0.51076 0.26522 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 37 38 39 40 41 42 43 44 45 46 47 S S O O O O C C C 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 H H H H H H H H H H H H H 0.167657 0.176217 -0.273335 -0.186668 -0.182892 -0.238072 -0.419660 -0.674360 -0.251265 -0.411643 -0.055168 -0.352791 -0.414681 -0.489016 -0.353204 -0.348980 -0.056042 0.276219 -0.679855 -0.682723 -0.682278 0.356456 0.296993 0.285238 0.258737 0.246210 0.233716 0.238687 0.213118 0.230045 0.253277 0.229259 0.238249 0.237958 0.209514 0.232350 0.210620 0.227784 0.225076 0.211902 0.210186 0.209297 0.212153 0.223605 0.208834 0.209264 0.224011 0.00000 1.70281716e-01 -6.32162440e-01 -1.11923443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4328 -1.6068 -2.8448 3.2958 -133.6124 -128.3076 -151.4917 2.4337 -2.9819 -4.2963 4.1915 9.4963 -13.6878 2.4337 -2.9819 -4.2963 -16.6053 -77.9175 94.0543 32.6712 -46.1211 8.0536 -5.1692 -53.9513 -8.9228 -22.0399 -7225.2330 -8147.0508 -961.3705 -1572.2712 -78.1574 -1689.2571 -395.7593 -105.2886 -371.4332 -2559.3988 -1485.5673 -1650.2467 -157.6231 -94.2082 -648.5880 0 -1682.9432502 9.425E-9 6.627E-6 3.1163051,7.0602384,-10.1765436,1.8093688,-2.2169654,-3.1942272 C01 [X(C15H26O4S2)] 0.1702817 -0.6321624 -1.1192344 @ 0.000003619 0.000007537 -0.000000361 0.000000798 -0.000006270 0.000009180 0.000011591 0.000015168 -0.000003708 -0.000008602 0.000001656 0.000003752 -0.000001960 0.000013070 0.000019230 0.000009934 -0.000007548 0.000014313 -0.000004041 -0.000000833 -0.000003200 -0.000011261 0.000005971 0.000004751 -0.000000455 -0.000004301 0.000002344 0.000007325 -0.000002348 0.000004949 0.000009065 -0.000004665 0.000009400 -0.000001550 -0.000000064 0.000003082 0.000000794 0.000001791 0.000007441 -0.000010533 0.000006464 -0.000008016 0.000000122 0.000000096 0.000000974 0.000003810 0.000001079 -0.000004295 0.000001407 -0.000011174 -0.000032709 -0.000024775 -0.000009588 -0.000033454 -0.000000347 -0.000003095 0.000001693 -0.000000319 -0.000002588 0.000003930 -0.000002224 0.000001290 -0.000002718 0.000004038 0.000000582 -0.000006363 0.000000991 -0.000004550 -0.000002532 0.000004052 -0.000000517 -0.000000712 -0.000005411 0.000003661 0.000003891 0.000004339 -0.000000719 0.000009096 -0.000003683 0.000001134 0.000000413 -0.000000636 -0.000001449 -0.000003081 -0.000000559 0.000000245 0.000001413 0.000001528 0.000002888 0.000001805 0.000002451 -0.000000361 -0.000002635 -0.000000165 0.000000346 -0.000000321 0.000008592 0.000002013 0.000007730 0.000003761 -0.000008580 -0.000001385 -0.000000382 -0.000001582 0.000001160 0.000001922 -0.000000580 -0.000000715 -0.000003015 0.000004528 -0.000005313 -0.000001887 -0.000000720 -0.000003017 0.000002172 0.000000828 0.000004062 0.000001929 -0.000000112 0.000002373 -0.000000235 0.000000635 0.000003988 0.000000708 -0.000002475 -0.000000118 -0.000000022 0.000000659 0.000002729 -0.000000956 -0.000000021 -0.000000585 -0.000000289 0.000000842 -0.000002916 -0.000000726 0.000000027 -0.000003052 -0.000000914 0.000001630 -0.000002493 308.28809999999976 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000194061 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H26O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.28809999999976 0 1 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26539.inp" -scrdir="/scratch/" chk=000194061-Freq.chk nprocshared=4 mem=3GB #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 000194061 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 32 32 16 16 16 16 12 12 12 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 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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 0 0 0 0 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 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 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| 0.000209 0.000061 0.072011 0.025249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.3145662117 278 632 278 90 90 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 47 47 47 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 0 0 0 0 0 0 0 0 0 0 0 308.28809999999976 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.513766 0.000000 3.161933 4.728386 0.000000 2.755993 3.602656 5.230130 0.000000 4.731860 2.745667 5.196067 3.783785 0.000000 5.019227 6.816243 2.328492 6.701404 6.571681 0.000000 1.903619 2.851352 2.434946 2.977472 3.224951 4.234035 0.000000 2.850978 1.884124 2.923316 3.864456 2.900073 4.975702 1.538307 0.000000 2.814689 4.236096 1.490917 4.151678 4.107128 2.741504 1.526695 2.548323 0.000000 2.819287 4.828623 5.943902 2.458850 6.001655 7.539481 4.285308 5.131350 5.351571 0.000000 1.866353 3.721390 4.814110 1.251026 4.582953 6.431638 2.874651 3.815058 4.023874 1.521381 0.000000 4.107116 6.045517 7.071050 2.979240 6.752183 8.375772 5.366118 6.371428 6.298560 1.549031 2.558676 0.000000 5.473067 2.830303 6.958212 3.894278 2.461972 8.666934 4.688741 4.233602 5.992811 5.732340 4.722663 6.385277 0.000000 5.127434 6.847991 2.403943 7.508064 7.493650 2.480873 4.818866 5.087534 3.785760 7.804711 6.917730 8.942470 9.270813 0.000000 6.855681 4.168373 8.016017 5.118953 2.958270 9.516327 5.838186 5.362803 6.965553 7.135860 6.091640 7.626713 1.546435 10.318709 0.000000 6.620701 8.246955 3.755934 8.903552 8.658143 2.934061 6.187611 6.437834 4.988799 9.273509 8.371326 10.344155 10.592420 1.543499 11.541479 0.000000 4.483264 1.871391 5.522185 3.473373 1.250108 7.217115 3.365478 2.823704 4.587956 5.445333 4.176290 6.296551 1.518725 7.822147 2.561103 9.108794 0.000000 4.361318 6.110923 1.404172 6.410573 6.338690 1.251089 3.734536 4.271120 2.454015 7.047223 5.991095 8.068788 8.263669 1.518585 9.238254 2.552787 6.804025 0.000000 5.295754 7.213488 8.323311 4.448154 8.173841 9.657730 6.752632 7.669092 7.691564 2.558972 3.921057 1.542442 7.551151 10.026281 8.805697 11.432943 7.605720 9.290671 0.000000 7.920789 5.343952 9.406223 5.904658 4.436693 10.936436 7.132903 6.730961 8.333824 7.712264 6.895259 8.012633 2.557686 11.734750 1.542716 12.998945 3.920728 10.657214 9.023184 0.000000 7.571524 9.196583 4.949278 10.044442 9.910372 4.439495 7.362433 7.485198 6.310309 10.152909 9.390974 11.291310 11.708891 2.557085 12.723132 1.542549 10.250017 3.916953 12.257625 14.165109 0.000000 2.427410 2.953639 3.394383 2.269822 2.614952 4.846536 1.107087 2.181987 2.150193 4.134094 2.616589 4.979200 4.071477 5.791436 5.130488 7.093178 2.867763 4.574995 6.455705 6.374758 8.342262 0.000000 3.014704 2.434844 2.697834 4.646394 3.951902 4.933082 2.204004 1.100212 2.909781 5.475539 4.336859 6.846539 5.105410 4.511290 6.277799 5.895320 3.776017 4.005957 8.032501 7.614821 6.779453 3.106603 0.000000 3.829424 2.438237 3.210096 4.513966 2.501091 4.935907 2.169727 1.104511 2.734470 6.085356 4.684931 7.224512 4.293556 5.283843 5.148856 6.468410 2.793434 4.382818 8.586793 6.624059 7.597899 2.564865 1.805194 0.000000 2.966536 5.037737 2.127064 4.126439 4.747696 2.616929 2.192839 3.516515 1.103379 5.194292 3.973180 5.938655 6.559007 4.072913 7.521926 5.178336 5.259176 2.671553 7.327156 8.813618 6.532389 2.506056 3.903082 3.767297 0.000000 3.813489 4.501741 2.121223 4.715474 3.794922 2.784084 2.179094 2.806328 1.106478 6.245509 4.828192 7.120094 5.986005 4.163499 6.746330 5.144672 4.531836 2.772150 8.569375 8.185474 6.555534 2.512016 3.296718 2.534587 1.795678 0.000000 2.723479 5.308941 5.725287 3.319549 6.682637 7.287009 4.489029 5.364726 5.376302 1.105832 2.165754 2.202819 6.612300 7.323461 8.056690 8.778246 6.169892 6.726061 2.828574 8.712430 9.545857 4.577798 5.514204 6.380003 5.171928 6.377223 0.000000 3.343569 4.606123 6.496720 2.888627 6.108552 8.293872 4.731422 5.277199 5.974553 1.110340 2.126854 2.182438 5.434453 8.368018 6.883730 9.879195 5.346508 7.695702 2.771250 7.339935 10.691954 4.606993 5.571759 6.257248 5.984385 6.828447 1.776984 0.000000 4.156539 6.511765 6.842942 3.208734 6.941131 7.870635 5.339417 6.544705 6.030334 2.180202 2.827414 1.107028 6.924620 8.631792 8.101491 9.953156 6.674874 7.697182 2.183544 8.587706 10.948273 4.942487 7.037775 7.340543 5.492680 6.846949 2.541246 3.094262 0.000000 4.538211 5.895243 7.439764 2.689925 6.315207 8.748325 5.477438 6.408311 6.501218 2.174261 2.745622 1.105168 5.751689 9.481200 6.875808 10.882151 5.854334 8.498026 2.188444 7.142563 11.912163 4.895830 7.024585 7.163837 6.197852 7.195732 3.101665 2.537965 1.773399 0.000000 5.218419 3.259652 7.090400 3.196091 2.928405 8.741639 4.693715 4.575313 6.029661 5.016977 4.128047 5.480538 1.110948 9.453217 2.186253 10.813328 2.113078 8.390508 6.628194 2.771088 11.953650 3.941653 5.479333 4.799569 6.428339 6.144371 5.988138 4.751406 6.037927 4.757594 0.000000 5.706338 2.766921 7.330985 4.408266 3.307645 9.222715 5.143639 4.485308 6.539252 5.857447 5.026248 6.632348 1.106579 9.555789 2.204342 10.922933 2.162573 8.687334 7.650891 2.838543 11.933474 4.706555 5.180112 4.669198 7.174385 6.625445 6.688927 5.365533 7.302824 6.064509 1.775341 0.000000 4.910625 7.082690 2.787542 7.450931 7.961910 3.045819 5.021787 5.439594 4.132790 7.405821 6.708392 8.527450 9.561438 1.109672 10.716751 2.185920 8.178027 2.130580 9.492281 12.069360 2.769392 6.004172 4.827471 5.832790 4.251425 4.741451 6.793430 7.991675 8.203132 9.174532 9.644973 9.800557 0.000000 5.104807 6.356182 2.492963 7.530351 7.248620 3.273813 4.741378 4.679336 3.961202 7.839404 6.937206 9.100825 8.912699 1.105408 9.972307 2.205007 7.475732 2.148167 10.170128 11.391123 2.845742 5.786600 3.934230 4.873346 4.501748 4.305992 7.394041 8.267820 8.920634 9.604362 9.193617 9.097298 1.767607 0.000000 7.311574 4.289251 8.144430 5.902781 3.164294 9.662712 6.152478 5.433052 7.211394 7.887005 6.785431 8.514593 2.179515 10.348013 1.107104 11.515381 2.842961 9.341405 9.702522 2.184076 12.657191 5.583288 6.261874 5.072330 7.889054 6.896979 8.739803 7.606550 8.988961 7.830016 3.097888 2.540067 10.827276 9.915943 0.000000 6.878276 4.566483 7.840737 5.027994 2.674170 9.111484 5.704252 5.427799 6.665913 7.261366 6.111991 7.640554 2.171694 10.162570 1.105030 11.316565 2.741436 8.974401 8.916916 2.187424 12.582847 4.882179 6.433663 5.102512 7.135366 6.342184 8.185312 7.172630 7.976198 6.866637 2.546633 3.102123 10.600849 9.914372 1.772454 0.000000 7.044249 8.258246 3.968491 9.157726 8.449689 3.048052 6.320015 6.424137 5.085854 9.783470 8.752675 10.863652 10.502108 2.176290 11.333467 1.106793 8.992150 2.823218 12.036118 12.830403 2.184190 7.178080 5.937541 6.268558 5.398339 5.007789 9.389556 10.359492 10.494526 11.310912 10.811761 10.864538 3.096137 2.539368 11.225303 11.076072 0.000000 6.855490 8.780111 4.101477 9.021509 8.990771 2.695785 6.465689 6.943203 5.140656 9.390382 8.512883 10.330466 10.990234 2.171572 11.919223 1.105373 9.515787 2.739895 11.420807 13.361934 2.187999 7.277313 6.525834 6.978887 5.102820 5.297343 8.884797 10.097108 9.829087 10.883474 11.127397 11.401357 2.555701 3.103377 11.967272 11.612061 1.768233 0.000000 6.203384 8.098883 9.149520 5.089386 8.813939 10.327108 7.554449 8.546476 8.426355 3.522612 4.743541 2.194795 8.173279 10.864901 9.318529 12.229812 8.310876 10.062557 1.104888 9.431683 13.097412 7.155598 8.979391 9.411330 7.972275 9.258496 3.838313 3.792874 2.522391 2.538135 7.179821 8.343598 10.334374 11.073807 10.276278 9.361067 12.830906 12.145230 0.000000 5.308292 7.600794 8.240160 5.023233 8.745115 9.532991 6.950610 7.893869 7.778777 2.822580 4.264273 2.201291 8.283457 9.727235 9.610295 11.106323 8.194950 9.121255 1.106191 9.924441 11.828914 6.811489 8.126467 8.866277 7.378940 8.736546 2.642021 3.122734 2.555872 3.114548 7.429181 8.346028 9.090082 9.902275 10.454794 9.729529 11.791797 11.078644 1.785533 0.000000 5.629592 7.092123 8.759999 4.712918 8.262367 10.285304 7.070727 7.795945 8.163190 2.831385 4.221219 2.199365 7.332794 10.509252 8.600849 11.966690 7.547542 9.824564 1.106416 8.698533 12.749034 6.787095 8.132967 8.733714 7.930462 9.024763 3.204346 2.587308 3.110212 2.550210 6.430744 7.290391 9.997522 10.544261 9.477519 8.840219 12.543723 12.043494 1.786059 1.787092 0.000000 8.151809 5.382729 9.764474 6.299703 5.011088 11.457806 7.510346 6.968883 8.807044 7.851263 7.158867 8.242275 2.823966 12.045900 2.202392 13.355259 4.270466 11.068959 9.132565 1.106409 14.440025 6.859970 7.746480 6.949294 9.348131 8.734592 8.822849 7.332107 8.929298 7.418341 3.119983 2.655606 12.343782 11.622990 2.557753 3.114478 13.213993 13.785188 9.596911 10.009997 8.684485 0.000000 7.777556 5.619935 9.519251 5.497502 4.716700 10.998931 7.154974 6.973871 8.370297 7.237727 6.536291 7.348452 2.828081 11.894223 2.198269 13.189791 4.210276 10.765996 8.308028 1.106281 14.382402 6.307331 7.897141 6.976911 8.724417 8.304472 8.289579 6.899354 7.918484 6.404456 2.584882 3.214733 12.154534 11.630275 3.109660 2.548063 13.091502 13.482257 8.622637 9.265502 8.001623 1.787305 0.000000 8.889888 6.271945 10.188380 6.850836 5.069270 11.602704 7.975000 7.556237 9.083170 8.751798 7.892766 8.993854 3.521385 12.502681 2.195726 13.707057 4.745490 11.390457 10.018802 1.104995 14.907259 7.190607 8.458485 7.326341 9.562072 8.828656 9.759147 8.417076 9.520290 8.088839 3.794119 3.847502 12.898651 12.165118 2.523694 2.536896 13.471074 14.059232 10.373059 10.942722 9.716239 1.785633 1.785989 0.000000 7.469120 9.425248 5.183225 10.036200 10.304946 4.780999 7.534743 7.776553 6.551972 9.889021 9.275839 10.997405 11.984618 2.829003 13.088740 2.199134 10.567094 4.215561 11.858280 14.485161 1.106568 8.524113 7.049158 8.032608 6.663166 6.959616 9.185712 10.445578 10.638516 11.701132 12.147597 12.180319 2.585373 3.222698 13.094664 12.974346 3.110424 2.552335 12.689709 11.344050 12.369551 14.735812 14.637758 15.280430 0.000000 7.631439 8.922793 5.068229 10.148388 9.822257 4.988547 7.398030 7.300184 6.500485 10.253101 9.485903 11.492047 11.522238 2.825214 12.541606 2.202547 10.082094 4.265148 12.444478 13.980176 1.106451 8.428669 6.489444 7.407367 6.887350 6.733456 9.665675 10.687287 11.250866 12.091328 11.844233 11.661259 3.115908 2.666123 12.402941 12.482639 2.558500 3.115176 13.341199 12.034848 12.847647 14.185310 14.263717 14.725124 1.786827 0.000000 8.602096 10.184991 5.877814 11.014448 10.752876 5.053235 8.309023 8.438992 7.171063 11.187397 10.400937 12.286071 12.642921 3.520063 13.598106 2.195751 11.163707 4.738738 13.266447 15.063574 1.104894 9.252990 7.768798 8.468041 7.351366 7.316039 10.585288 11.755150 11.897068 12.899046 12.906695 12.900661 3.793251 3.854153 13.504205 13.414360 2.524278 2.535122 14.079597 12.832348 13.788872 15.369521 15.297062 15.768947 1.785609 1.785602 0.000000 C15H26O4S2 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 0 0 0 0 0 0 0 0 0 0 0 308.28809999999976 AuxInfo=1/0/N:21,20,19,16,15,12,14,13,10,9,8,7,18,17,11,6,5,4,3,2,1/CRV:13.3,14.3,15.3,16.1,17.1,18.1/rA:47SSOO1O1O1CCCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s1s4s10;s10;;;s13;s14;s2s5s13;s3s6s14;s12;s15;s16;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2722597 0.1124654 0.0864991 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= 17391 NPrTT= 84772 LenC2= 13531 LenP2D= 39065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.70D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 255 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1682.30341712399 -1681.63357300545 0.669844118538 -1682.64951402565 -1.015941020197 -1682.81783519833 -0.168321172679 -1682.92944263158 -0.111607433255 -1682.94087664444 -0.011434012857 -1682.94276759522 -0.001890950782 -1682.94310012877 -0.000332533553 -1682.94314773896 -0.000047610191 -1682.94315624214 -0.000008503177 -1682.94320348553 -0.000047243389 -1682.94320049625 0.000002989279 -1682.94320525147 -0.000004755222 -1682.94320578960 -0.000000538126 -1682.94320586682 -0.000000077225 -1682.94320587368 -0.000000006856 -1682.94320587417 -0.000000000492 -1682.94320587422 -0.000000000053 -1682.94320587418 0.000000000043 -1682.94320587 19 1.676388496009e+03 -7.902173190524e+03 2.572526922429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.24D+02 6.65D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.25D+02 3.71D+00. 141 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 3.84D-01 1.02D-01. 141 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.71D-04 9.77D-04. 75 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.07D-08 7.18D-06. 6 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 7.52D-13 8.91D-08. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.65D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 647 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.680 7.897 201.257 9.442 -12.385 173.104 411.252 5.412 309.906 28.420 -52.251 371.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4915.700S 2017-10-21T16:23:05.000+02:00 -88.09779 -88.09487 -18.80889 -18.77800 -18.77376 -18.76324 -10.03008 -10.01423 -10.01006 -9.96612 -9.95124 -9.93788 -9.92045 -9.91475 -9.91456 -9.90542 -9.89971 -9.89836 -9.89144 -9.88709 -9.88679 -7.69908 -7.69625 -5.72145 -5.71872 -5.71669 -5.71396 -5.71012 -5.70703 -1.00967 -0.97547 -0.97193 -0.93303 -0.77125 -0.73466 -0.73132 -0.72646 -0.70643 -0.68272 -0.65696 -0.64607 -0.63415 -0.60539 -0.56189 -0.54732 -0.54059 -0.52590 -0.50563 -0.48036 -0.46954 -0.45396 -0.44586 -0.43609 -0.43103 -0.42672 -0.41517 -0.41041 -0.40803 -0.39827 -0.39503 -0.38938 -0.38495 -0.37854 -0.37655 -0.36834 -0.36337 -0.35716 -0.35473 -0.34933 -0.33159 -0.32915 -0.32553 -0.32366 -0.32038 -0.31663 -0.30867 -0.30512 -0.30304 -0.30090 -0.29716 -0.29611 -0.29008 -0.28947 -0.28819 -0.26095 -0.23085 -0.22806 -0.22478 -0.22059 -0.21827 -0.07006 -0.06390 -0.04800 -0.01520 -0.00149 0.01729 0.02933 0.05929 0.08331 0.08523 0.08692 0.09132 0.09820 0.10373 0.10652 0.11648 0.11962 0.12137 0.12502 0.13799 0.14105 0.14388 0.14532 0.15028 0.15325 0.15555 0.16010 0.16301 0.16757 0.17075 0.17394 0.17559 0.17734 0.18270 0.18936 0.19197 0.19417 0.19870 0.19984 0.20394 0.21126 0.21376 0.21856 0.22914 0.23676 0.23807 0.23986 0.24766 0.25276 0.25931 0.26683 0.27312 0.27430 0.27546 0.28043 0.28179 0.28827 0.29107 0.29453 0.29943 0.30424 0.30664 0.30872 0.31929 0.32537 0.33554 0.34146 0.35398 0.35908 0.36288 0.36837 0.37743 0.38054 0.38688 0.39606 0.40207 0.40959 0.42424 0.43170 0.44310 0.44688 0.45443 0.46227 0.46997 0.47562 0.47906 0.49074 0.50093 0.51283 0.52450 0.52475 0.54751 0.55678 0.57191 0.59010 0.59485 0.63486 0.64028 0.65972 0.67101 0.68286 0.69108 0.70650 0.71528 0.73156 0.74549 0.75246 0.77417 0.79671 0.81504 0.83760 0.84451 0.85641 0.86276 0.87445 0.88132 0.88649 0.90099 0.92800 0.94408 0.94665 0.95532 0.95941 0.96449 0.96566 0.98499 0.99145 1.02463 1.04072 1.04300 1.04704 1.05395 1.06235 1.06667 1.08354 1.09994 1.10429 1.10537 1.11196 1.11525 1.11878 1.13527 1.15312 1.16000 1.17501 1.19745 1.21501 1.22096 1.22604 1.28692 1.29760 1.33208 1.37327 1.38858 1.41115 1.63848 1.64624 1.69200 1.74701 5.11666 5.13560 5.14170 5.18117 5.24320 5.26447 7.45328 7.47961 22.38803 22.39504 22.40219 22.47081 22.54241 22.54400 22.54737 22.57892 22.62227 22.62655 22.62864 22.64472 22.64895 22.65732 22.65873 41.50074 41.51839 41.53167 41.54247 191.70531 191.72985 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 37 38 39 40 41 42 43 44 45 46 47 S S O O O O C C C 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 H H H H H H H H H H H H H 0.167752 0.176223 -0.273347 -0.186612 -0.182940 -0.238085 -0.419671 -0.674266 -0.251449 -0.411651 -0.055424 -0.352701 -0.414852 -0.489211 -0.353276 -0.348882 -0.055838 0.276378 -0.679823 -0.682593 -0.682268 0.356492 0.296944 0.285231 0.258783 0.246272 0.233725 0.238683 0.213100 0.230015 0.253287 0.229287 0.238284 0.237986 0.209526 0.232358 0.210601 0.227775 0.225062 0.211893 0.210172 0.209272 0.212126 0.223578 0.208824 0.209262 0.223997 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 S S O O O O C C C C C C C C C C C C C C C 0.167752 0.176223 -0.273347 -0.186612 -0.182940 -0.238085 -0.063179 -0.092092 0.253606 0.060757 -0.055424 0.090414 0.067721 -0.012940 0.088608 0.089494 -0.055838 0.276378 -0.032695 -0.037618 -0.040185 0.00000 4.27214664e-01 6.50922774e-01 -1.03669673e+00 2.73679553e+02 7.89730332e+00 2.01256528e+02 9.44168686e+00 -1.23852913e+01 1.73103512e+02 -14.5014 -3.3448 -0.0024 -0.0022 -0.0021 4.4583 5.9258 12.2841 19.7342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7124 12.0585 19.6511 24.8808 27.4571 35.2287 47.3345 48.4254 52.5429 60.0731 71.8559 79.7825 80.9471 92.8682 107.0283 137.8920 145.4621 169.2557 178.7474 195.3446 222.4527 230.2530 236.0855 236.7552 259.2454 265.5916 298.4040 326.4719 328.8968 363.3446 365.6138 367.0961 413.4874 459.1745 462.5517 510.9909 515.8414 526.6264 556.1920 619.1951 685.7856 717.4225 725.6074 732.7264 740.2589 740.8209 742.3209 852.1971 864.8154 866.2055 869.9436 876.8731 881.2339 884.3322 890.1145 934.8256 957.9030 1001.5928 1010.2293 1042.5598 1055.0865 1055.1922 1055.5697 1088.2862 1088.3342 1090.3461 1108.3700 1113.6360 1115.2399 1116.9019 1136.6881 1173.8059 1213.2711 1218.4998 1218.8185 1221.7061 1253.3418 1271.8433 1272.5419 1278.4433 1281.6159 1296.7374 1299.8046 1300.1780 1336.3005 1343.5893 1349.7648 1356.1937 1365.7706 1393.1360 1393.4869 1394.3867 1415.5559 1437.6173 1439.3322 1442.6761 1458.8476 1474.3923 1474.9300 1475.2076 1478.5919 1479.4687 1479.8396 1486.2065 1486.2386 1486.2996 1629.6872 1634.5870 1645.8573 2971.6383 2974.0822 2974.2221 2975.6092 2975.7116 2982.3396 2998.9232 2999.2345 3001.9687 3005.7266 3019.3889 3031.1563 3032.3326 3036.1110 3038.8986 3053.3182 3054.4463 3055.6293 3077.3873 3077.6737 3077.7947 3079.4862 3079.7279 3080.2914 3084.1570 3124.7871 3.0660 4.2922 4.2811 4.8256 4.8889 1.8091 4.1886 3.5621 2.9203 2.0808 4.3898 3.1513 3.7989 3.3839 4.7713 4.6657 5.4814 4.6300 4.9398 4.4462 1.7358 1.8592 1.1057 1.1134 3.4210 2.9545 4.5768 3.6632 2.8893 3.7616 3.1845 3.1446 4.2205 8.9005 9.9965 3.3753 3.8624 6.1117 2.8638 4.0775 5.7243 4.9766 4.6994 3.6942 1.2462 1.2256 1.2539 2.6659 1.3550 1.3306 1.4450 2.0724 2.2103 2.1595 2.0698 2.7388 2.3957 3.0516 2.9829 2.6972 2.5511 2.4790 2.6918 1.5906 1.6744 2.0274 2.2384 2.0437 2.1467 2.1416 2.5347 1.1058 1.1646 1.3405 1.3380 1.3274 1.2205 1.2242 1.2201 1.2394 1.2103 1.2877 1.2462 1.2320 1.4368 1.5102 1.5529 1.3559 1.5541 1.2146 1.2121 1.2124 1.0898 1.0863 1.0908 1.0849 1.0746 1.0491 1.0508 1.0511 1.0420 1.0435 1.0455 1.0811 1.0786 1.0774 9.2940 9.2240 10.0061 1.0623 1.0579 1.0362 1.0366 1.0397 1.0644 1.0622 1.0614 1.0616 1.0614 1.0824 1.0647 1.0916 1.0967 1.0960 1.0998 1.1003 1.0986 1.0991 1.0991 1.0993 1.1015 1.1018 1.1019 1.1051 1.1028 0.0003 0.0004 0.0010 0.0018 0.0022 0.0013 0.0055 0.0049 0.0048 0.0044 0.0134 0.0118 0.0147 0.0172 0.0322 0.0523 0.0683 0.0781 0.0930 0.1000 0.0506 0.0581 0.0363 0.0368 0.1355 0.1228 0.2401 0.2300 0.1841 0.2926 0.2508 0.2497 0.4251 1.1057 1.2601 0.5193 0.6055 0.9987 0.5220 0.9211 1.5862 1.5092 1.4578 1.1686 0.4023 0.3963 0.4071 1.1407 0.5971 0.5882 0.6443 0.9389 1.0113 0.9950 0.9662 1.4102 1.2952 1.8037 1.7936 1.7273 1.6732 1.6263 1.7671 1.1099 1.1685 1.4201 1.6201 1.4933 1.5731 1.5740 1.9296 0.8977 1.0101 1.1727 1.1711 1.1673 1.1296 1.1667 1.1641 1.1935 1.1713 1.2758 1.2405 1.2271 1.5117 1.6062 1.6669 1.4694 1.7080 1.3889 1.3868 1.3889 1.2867 1.3228 1.3314 1.3304 1.3475 1.3437 1.3468 1.3477 1.3422 1.3458 1.3489 1.4069 1.4038 1.4023 14.5432 14.5206 15.9698 5.5269 5.5129 5.4008 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26.6032 40.3977 5.4357 23.5924 22.8461 23.4715 15.0635 15.1796 9.6759 4.2065 2.5844 2.0188 0.2752 0.3692 1.0906 47.6208 56.3835 40.0944 62.0320 76.2467 65.0448 15.9643 0.3380 16 16 8 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.02 0.06 -0.01 0.05 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.02 -0.01 0.01 -0.02 -0.03 -0.06 -0.01 -0.02 0.00 0.02 -0.01 0.02 -0.01 -0.03 -0.03 0.01 -0.04 0.01 0.04 -0.03 0.01 0.04 0.22 -0.09 -0.07 -0.01 0.06 0.01 -0.02 -0.03 -0.01 0.00 0.06 0.00 -0.02 -0.03 -0.02 -0.01 0.04 0.00 -0.02 -0.04 -0.01 0.19 -0.10 -0.10 0.00 0.08 0.02 -0.01 -0.03 -0.03 -0.03 -0.01 0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.03 -0.04 -0.05 0.03 -0.02 -0.05 -0.02 -0.07 0.09 0.23 -0.23 0.00 -0.10 0.40 -0.08 0.07 0.26 -0.17 -0.26 -0.02 0.06 0.02 0.00 0.07 0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.02 0.06 -0.01 -0.01 0.05 0.00 -0.02 -0.04 -0.03 -0.03 -0.04 -0.02 0.37 -0.16 -0.18 0.16 -0.03 0.08 0.03 -0.11 -0.24 0.01 0.09 0.02 -0.02 0.08 0.03 0.01 0.08 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