Gaussian 09 GINC-KIMIK2065 CBGUSER 000259345 EM64L-G09RevD.01 21-Feb-2018 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 280.15549999999985 0 1 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5418.inp" -scrdir="/scratch/" chk=000259345.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 000259345 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 12 14 11 30 13 31 17 33 14 16 18 18 19 16 21 20 21 20 34 35 21 36 37 12 13 22 15 23 14 24 25 17 26 27 19 28 29 32 20 1.4621 1.4351 1.4186 0.9839 1.4241 0.9906 1.4313 0.9763 1.4784 1.3997 1.4428 1.3322 1.4074 1.3698 1.3884 1.376 1.3923 1.369 1.0093 1.0075 1.3867 1.0082 1.0103 1.5485 1.5477 1.1158 1.5254 1.1115 1.5588 1.1131 1.1178 1.5329 1.1131 1.1068 1.4375 1.1098 1.1033 1.0826 1.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 17 14 14 16 18 16 20 20 20 34 21 21 36 2 2 2 12 12 13 1 1 1 11 11 15 3 3 3 11 11 14 1 1 1 5 5 13 12 12 12 17 17 26 5 5 7 4 4 4 15 15 28 5 5 6 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 33 16 18 18 19 21 21 34 35 35 36 37 37 12 13 22 13 22 22 11 15 23 15 23 23 11 14 24 14 24 24 5 13 25 13 25 25 17 26 27 26 27 27 7 19 19 15 28 29 28 29 29 6 32 32 16 20 20 9 19 19 8 10 10 111.2411 111.7244 109.148 110.9265 125.5205 128.1044 106.3298 106.0904 112.3535 118.3658 120.1286 120.9753 118.8589 118.9738 118.6184 117.0883 111.0304 111.4512 103.095 105.6983 114.2285 111.4948 107.1589 107.8924 103.5229 112.5363 112.4294 112.6355 106.858 108.2497 110.0677 105.4535 111.9974 113.861 105.4484 108.2105 107.3755 111.5539 110.5215 113.3068 111.2133 110.3533 110.1084 108.6435 110.6858 105.6837 128.8587 105.5039 125.6356 110.4269 102.9187 109.4464 111.4473 112.3525 109.8346 111.821 120.4311 127.7474 110.2537 132.731 117.0127 118.2901 119.3544 122.3554 127.2388 116.9128 115.8133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 30 30 30 31 31 31 33 33 33 16 16 16 18 18 18 14 14 18 18 14 14 16 16 19 19 18 18 21 21 16 16 21 21 20 20 34 34 35 35 36 36 37 37 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 1 1 1 11 11 11 23 23 23 3 3 3 11 11 11 24 24 24 12 12 12 26 26 26 27 27 27 5 5 7 7 6 6 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 12 12 12 14 14 14 11 11 11 13 13 13 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 16 16 21 21 20 20 21 21 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 11 15 23 5 13 25 12 13 22 11 14 24 15 28 29 1 13 25 1 13 25 7 19 7 19 6 32 6 32 5 32 16 20 5 19 8 10 9 19 7 10 8 19 8 19 7 8 7 8 1 15 23 1 15 23 1 15 23 3 14 24 3 14 24 3 14 24 17 26 27 17 26 27 17 26 27 1 5 25 1 5 25 1 5 25 4 28 29 4 28 29 4 28 29 6 20 6 20 8 9 8 9 -15.4159 105.9963 -134.4259 129.7261 10.2434 -112.3976 60.4908 -57.0595 -176.7687 160.771 -86.0824 38.9426 -63.3358 177.6032 60.8492 -172.3125 -55.0699 71.9491 10.4735 127.7161 -105.265 2.4395 -178.0339 -179.8446 -0.318 177.9935 -1.7663 0.356 -179.4037 -0.2275 179.5105 0.0173 -179.3518 179.243 -0.1957 1.9114 -175.8278 -178.8671 1.2617 -2.5197 175.2409 -178.3887 1.4784 -0.6335 179.2336 -15.4752 166.5241 -168.9931 13.0062 -106.9099 134.6493 6.1818 14.0907 -104.3501 127.1824 137.0373 18.5965 -109.871 -132.2216 112.7375 -11.6177 107.0515 -7.9893 -132.3445 -17.6166 -132.6574 102.9873 56.9971 -63.6494 -179.9359 175.0063 54.3599 -61.9267 -56.6341 -177.2805 66.4329 -114.958 129.4826 3.9916 -0.8805 -116.44 118.0691 122.2955 6.7361 -118.7549 -173.0859 -59.3433 64.4161 -51.4377 62.3049 -173.9357 64.179 177.9216 -58.319 0.1982 179.678 179.7446 -0.7756 179.5385 -0.3273 0.2029 -179.6629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10804 LenP2D= 34521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.37D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00267 0.00331 0.00389 0.00626 0.00885 0.01205 0.01279 0.01382 0.01625 0.01678 0.01694 0.01859 0.01875 0.01892 0.02034 0.02101 0.02109 0.02721 0.02844 0.03343 0.03485 0.03562 0.04158 0.04253 0.04792 0.04809 0.04935 0.05053 0.05453 0.05579 0.05731 0.06064 0.06106 0.06447 0.06644 0.07151 0.08421 0.09247 0.10627 0.11734 0.12029 0.13931 0.14104 0.14551 0.15247 0.15829 0.15977 0.16002 0.16011 0.16064 0.16590 0.16830 0.19607 0.20393 0.21394 0.21963 0.22447 0.23823 0.24512 0.24880 0.25006 0.25039 0.25082 0.25224 0.26183 0.26783 0.28570 0.29196 0.29655 0.31125 0.31746 0.32088 0.32197 0.32502 0.32632 0.32732 0.32914 0.33089 0.33286 0.34759 0.35692 0.36309 0.37116 0.39424 0.40216 0.40888 0.41798 0.43234 0.44070 0.45469 0.46004 0.46104 0.46369 0.46438 0.46656 0.47896 0.48454 0.50272 0.50475 0.51185 0.51723 0.52324 0.54662 0.70714 RFO step: Lambda=-4.34790477D-08. 1 2 0.00053236 0.00000037 0.00001024 0.00001024 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.85081 2.76734 2.75364 1.87273 2.71363 1.94608 2.77829 1.87251 2.79297 2.63751 2.66884 2.54134 2.66256 2.58707 2.60533 2.58401 2.60055 2.58451 1.92376 1.92288 2.60001 1.91981 1.91958 2.93575 2.91030 2.08608 2.88569 2.10156 2.94681 2.11487 2.09556 2.91053 2.08990 2.09839 2.67612 2.08120 2.10291 2.05163 2.69897 1.88810 1.91158 1.83309 1.90141 2.17809 2.24075 1.85978 1.81972 1.95965 2.07364 2.08514 2.08473 2.11329 2.09972 2.06840 2.11501 1.96214 2.02591 1.83553 1.79283 1.93605 1.91334 1.83115 1.90298 1.87938 2.00400 1.90655 1.93341 1.97881 1.97986 1.95391 1.77088 1.89291 1.87595 1.90785 1.87663 1.91025 1.96088 1.89958 1.90818 1.97326 1.90955 1.87315 1.90618 1.92079 1.87843 2.23945 1.83953 2.20419 1.95823 1.82534 1.93596 1.92531 1.92309 1.89278 1.96613 2.11434 2.20262 1.93953 2.31425 2.02941 2.07745 2.08492 2.12082 2.21455 2.04449 2.02414 0.26965 2.42455 -1.75985 2.29243 0.15926 -1.91178 1.49992 -0.55693 -2.67471 -3.08261 -1.07463 1.05213 -1.05503 3.14115 1.10411 -2.93768 -0.85590 1.25993 0.32044 2.40222 -1.76514 0.09272 -3.05494 3.13909 -0.00857 3.05439 -0.10134 0.01258 3.14003 -0.01065 -3.13725 0.00489 -3.13800 3.14017 0.00583 -0.00538 3.13854 -3.13998 0.00281 0.00132 3.14060 -3.13796 0.00241 -0.00374 3.13663 -0.01158 3.13208 3.14071 0.00118 -2.78271 1.41180 -0.77201 -0.59241 -2.68109 1.41829 1.45075 -0.63793 -2.82174 -1.33862 2.81541 0.84305 2.79641 0.66725 -1.30511 0.73716 -1.39201 2.91883 1.14165 -0.98687 -3.02019 -3.09323 1.06144 -0.97188 -0.92354 -3.05206 1.19782 -2.65152 1.53173 -0.57916 -0.52308 -2.62301 1.54928 1.46200 -0.63793 -2.74882 -3.12871 -1.10115 0.98816 -0.99830 1.02925 3.11856 1.06020 3.08775 -1.10612 0.00250 -3.13803 3.13818 -0.00234 3.14062 0.00025 -0.00233 3.14049 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00014 -0.00009 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00009 0.00005 0.00000 0.00003 -0.00001 0.00010 -0.00007 -0.00008 0.00007 -0.00001 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-0.00031 -0.00039 -0.00030 -0.00028 -0.00036 0.00015 0.00014 0.00016 0.00010 0.00008 0.00010 0.00008 0.00006 0.00008 -0.00033 -0.00021 -0.00013 -0.00001 0.00017 0.00024 0.00003 0.00009 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00009 -0.00001 0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00006 0.00004 0.00004 -0.00008 0.00014 0.00000 -0.00003 0.00001 -0.00007 -0.00004 0.00000 -0.00006 0.00000 0.00003 0.00000 0.00004 -0.00010 0.00007 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00010 -0.00009 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00026 -0.00017 -0.00024 0.00010 0.00014 0.00005 -0.00120 -0.00130 -0.00119 -0.00025 -0.00026 -0.00025 -0.00021 -0.00025 -0.00023 0.00003 0.00004 0.00008 0.00016 0.00017 0.00021 -0.00004 -0.00002 -0.00015 -0.00013 0.00007 -0.00014 0.00017 -0.00004 -0.00014 0.00009 0.00005 0.00018 -0.00001 -0.00004 0.00008 -0.00021 0.00016 -0.00005 -0.00003 0.00025 -0.00012 0.00011 -0.00017 0.00005 0.00038 0.00013 -0.00007 -0.00033 0.00020 0.00010 0.00020 0.00029 0.00019 0.00030 0.00024 0.00015 0.00025 -0.00023 -0.00017 -0.00023 -0.00030 -0.00024 -0.00030 -0.00034 -0.00028 -0.00033 -0.00030 -0.00038 -0.00036 -0.00013 -0.00020 -0.00018 -0.00025 -0.00032 -0.00030 0.00007 0.00016 0.00013 0.00006 0.00014 0.00012 0.00008 0.00017 0.00015 -0.00009 -0.00006 -0.00008 0.00003 0.00006 0.00004 0.00003 0.00006 0.00004 0.00005 -0.00006 0.00008 -0.00003 -0.00006 -0.00028 0.00008 -0.00014 0.00002 0.00005 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00010 0.00001 0.00019 -0.00017 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00014 0.00013 0.00004 -0.00006 0.00017 0.00007 -0.00010 -0.00008 -0.00001 -0.00004 -0.00004 -0.00008 0.00004 0.00004 0.00004 0.00001 -0.00011 0.00000 0.00000 0.00005 0.00004 0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00100 -0.00096 -0.00102 0.00081 0.00081 0.00079 -0.00126 -0.00146 -0.00130 -0.00017 -0.00020 -0.00023 -0.00026 -0.00027 -0.00027 0.00046 0.00042 0.00050 0.00035 0.00031 0.00039 -0.00023 0.00000 -0.00015 0.00007 0.00027 0.00001 0.00016 -0.00010 -0.00032 -0.00004 0.00036 0.00036 0.00016 -0.00011 0.00023 -0.00049 0.00014 -0.00001 -0.00018 0.00054 -0.00009 0.00006 -0.00015 0.00001 0.00078 0.00014 0.00002 -0.00063 0.00067 0.00051 0.00063 0.00080 0.00064 0.00077 0.00082 0.00066 0.00079 -0.00030 -0.00021 -0.00025 -0.00042 -0.00033 -0.00037 -0.00051 -0.00041 -0.00046 -0.00025 -0.00028 -0.00026 -0.00003 -0.00006 -0.00004 -0.00014 -0.00017 -0.00015 -0.00022 -0.00011 -0.00021 -0.00028 -0.00017 -0.00027 -0.00021 -0.00011 -0.00021 0.00007 0.00008 0.00008 0.00013 0.00015 0.00015 0.00011 0.00012 0.00012 -0.00027 -0.00027 -0.00005 -0.00005 0.00011 -0.00004 0.00011 -0.00005 2.85083 2.76739 2.75365 1.87274 2.71363 1.94606 2.77830 1.87251 2.79297 2.63752 2.66886 2.54135 2.66254 2.58709 2.60533 2.58401 2.60056 2.58451 1.92375 1.92287 2.60004 1.91981 1.91958 2.93573 2.91032 2.08607 2.88571 2.10157 2.94678 2.11486 2.09556 2.91052 2.08989 2.09839 2.67613 2.08120 2.10290 2.05162 2.69897 1.88809 1.91155 1.83299 1.90142 2.17828 2.24059 1.85977 1.81971 1.95968 2.07362 2.08513 2.08474 2.11329 2.09971 2.06841 2.11502 1.96214 2.02594 1.83539 1.79296 1.93608 1.91328 1.83132 1.90305 1.87928 2.00392 1.90654 1.93337 1.97877 1.97978 1.95395 1.77091 1.89295 1.87595 1.90774 1.87663 1.91025 1.96094 1.89962 1.90820 1.97327 1.90960 1.87310 1.90617 1.92081 1.87841 2.23950 1.83952 2.20414 1.95822 1.82535 1.93596 1.92533 1.92309 1.89277 1.96614 2.11433 2.20261 1.93955 2.31421 2.02943 2.07745 2.08493 2.12080 2.21456 2.04449 2.02414 0.26865 2.42359 -1.76088 2.29323 0.16007 -1.91099 1.49867 -0.55839 -2.67602 -3.08278 -1.07483 1.05191 -1.05529 3.14088 1.10384 -2.93722 -0.85548 1.26043 0.32079 2.40253 -1.76475 0.09248 -3.05495 3.13893 -0.00850 3.05466 -0.10133 0.01273 3.13993 -0.01097 -3.13730 0.00526 -3.13764 3.14034 0.00572 -0.00515 3.13804 -3.13984 0.00280 0.00113 3.14114 -3.13805 0.00247 -0.00389 3.13664 -0.01080 3.13222 3.14072 0.00056 -2.78204 1.41231 -0.77138 -0.59161 -2.68045 1.41906 1.45157 -0.63727 -2.82095 -1.33892 2.81520 0.84281 2.79599 0.66692 -1.30548 0.73665 -1.39242 2.91837 1.14140 -0.98715 -3.02044 -3.09326 1.06138 -0.97192 -0.92368 -3.05223 1.19767 -2.65173 1.53162 -0.57937 -0.52336 -2.62319 1.54901 1.46179 -0.63804 -2.74903 -3.12864 -1.10107 0.98824 -0.99817 1.02940 3.11871 1.06031 3.08788 -1.10600 0.00222 -3.13830 3.13813 -0.00239 3.14073 0.00021 -0.00222 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.002535 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.912741e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 19 12 14 11 30 13 31 17 33 14 16 18 18 19 16 21 20 21 20 34 35 21 36 37 12 13 22 15 23 14 24 25 17 26 27 19 28 29 32 20 1.5086 1.4644 1.4572 0.991 1.436 1.0298 1.4702 0.9909 1.478 1.3957 1.4123 1.3448 1.409 1.369 1.3787 1.3674 1.3762 1.3677 1.018 1.0175 1.3759 1.0159 1.0158 1.5535 1.5401 1.1039 1.527 1.1121 1.5594 1.1191 1.1089 1.5402 1.1059 1.1104 1.4161 1.1013 1.1128 1.0857 1.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 13 17 14 14 16 18 16 20 20 20 34 21 21 36 2 2 2 12 12 13 1 1 1 11 11 15 3 3 3 11 11 14 1 1 1 5 5 13 12 12 12 17 17 26 5 5 7 4 4 4 15 15 28 5 5 6 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 33 16 18 18 19 21 21 34 35 35 36 37 37 12 13 22 13 22 22 11 15 23 15 23 23 11 14 24 14 24 24 5 13 25 13 25 25 17 26 27 26 27 27 7 19 19 15 28 29 28 29 29 6 32 32 16 20 20 9 19 19 8 10 10 108.1799 109.5256 105.0283 108.943 124.7953 128.3858 106.5578 104.2625 112.2798 118.8107 119.4696 119.4464 121.0826 120.305 118.5108 121.1813 112.4222 116.0758 105.1683 102.7214 110.9273 109.6265 104.9171 109.0326 107.6806 114.821 109.2371 110.7762 113.3775 113.4375 111.9508 101.4638 108.4555 107.4838 109.3118 107.5232 109.449 112.3504 108.8381 109.3309 113.0592 109.409 107.3236 109.2162 110.0534 107.6261 128.3112 105.3972 126.2906 112.1985 104.5843 110.9224 110.3123 110.1848 108.4483 112.651 121.1427 126.2008 111.127 132.5965 116.2764 119.0292 119.457 121.5138 126.8845 117.1409 115.9745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 30 30 30 31 31 31 33 33 33 16 16 16 18 18 18 14 14 18 18 14 14 16 16 19 19 18 18 21 21 16 16 21 21 20 20 34 34 35 35 36 36 37 37 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 1 1 1 11 11 11 23 23 23 3 3 3 11 11 11 24 24 24 12 12 12 26 26 26 27 27 27 5 5 7 7 6 6 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 12 12 12 14 14 14 11 11 11 13 13 13 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 16 16 21 21 20 20 21 21 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 11 15 23 5 13 25 12 13 22 11 14 24 15 28 29 1 13 25 1 13 25 7 19 7 19 6 32 6 32 5 32 16 20 5 19 8 10 9 19 7 10 8 19 8 19 7 8 7 8 1 15 23 1 15 23 1 15 23 3 14 24 3 14 24 3 14 24 17 26 27 17 26 27 17 26 27 1 5 25 1 5 25 1 5 25 4 28 29 4 28 29 4 28 29 6 20 6 20 8 9 8 15.4501 138.9163 -100.8321 131.3463 9.1247 -109.5368 85.9394 -31.9097 -153.2498 -176.6207 -61.5718 60.2827 -60.449 179.9748 63.2607 -168.3169 -49.0394 72.1885 18.3598 137.6373 -101.1349 5.3122 -175.0352 179.8564 -0.491 175.0039 -5.8062 0.7205 179.9104 -0.6105 -179.7513 0.2804 -179.794 179.9188 0.3343 -0.3084 179.8249 -179.9077 0.1609 0.0753 179.9434 -179.7919 0.138 -0.2144 179.7156 -0.6636 179.455 179.9492 0.0678 -159.4373 80.8903 -44.2327 -33.9426 -153.615 81.262 83.1216 -36.5508 -161.6738 -76.697 161.3109 48.3034 160.2225 38.2303 -74.7771 42.236 -79.7561 167.2365 65.4115 -56.5436 -173.0439 -177.229 60.8159 -55.6844 -52.9148 -174.8699 68.6298 -151.9206 87.7618 -33.1832 -29.9701 -150.2877 88.7673 83.7666 -36.551 -157.496 -179.2616 -63.0914 56.6174 -57.1985 58.9718 178.6805 60.7449 176.9151 -63.3762 0.143 -179.7959 179.8047 -0.1341 179.9442 0.0145 -0.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.15549999999985 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.313044 0.000000 3.355842 3.488178 0.000000 4.129570 6.054432 5.707870 0.000000 2.318448 3.997335 3.546321 6.330708 0.000000 4.083896 5.543772 5.804369 7.983367 2.298997 0.000000 4.471515 5.066132 3.588171 8.175434 2.498235 3.651795 0.000000 6.426647 6.931504 6.063845 10.342890 4.131783 3.786210 2.491097 0.000000 6.924429 7.725749 7.601409 10.906093 4.708703 3.118120 4.256929 2.356532 0.000000 6.805131 6.873479 5.217945 10.360366 4.842357 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9.428104 10.223438 9.236834 2.779548 2.138859 4.206526 4.403867 1.110422 6.812587 2.185886 6.212411 7.824049 9.122938 8.543552 2.867634 2.544375 4.607572 4.789636 1.788806 0.000000 2.733409 5.205132 6.242964 2.046912 4.908902 6.061690 7.191537 8.998549 9.123517 9.519999 4.304761 2.842680 4.987454 4.178768 2.182370 6.301768 1.101322 4.779427 6.865960 8.291897 8.480416 4.539363 3.139638 5.311301 4.544063 2.504682 3.100222 0.000000 3.421289 4.663251 6.501238 2.137371 5.552336 6.746480 7.662557 9.495889 9.697133 9.913082 4.244106 2.794991 5.148321 4.816536 2.189363 6.865896 1.112811 5.519329 7.471024 8.850092 8.937162 4.726887 2.545928 5.207026 5.450999 3.098077 2.552484 1.796362 0.000000 4.000744 0.991006 3.263796 6.223176 4.787130 6.715019 5.201249 7.328441 8.597361 6.727288 2.017598 2.900630 2.582682 3.908825 3.917494 5.315931 5.093299 5.781132 6.459712 7.398137 6.321277 2.845999 2.711769 2.350068 4.619590 4.512019 3.659911 5.641379 4.964041 0.000000 4.034480 4.089518 1.029820 8.049719 2.951764 4.853199 1.729841 4.135017 5.939041 3.223057 3.339131 4.356320 1.972184 2.660622 5.653650 2.589561 6.806397 4.341139 3.968472 4.572854 2.869732 3.578438 4.761116 2.354426 2.750828 5.639908 6.082548 6.729359 7.077273 3.998872 0.000000 2.615236 5.993878 5.258343 5.963299 2.181559 2.170686 4.579212 5.608767 5.269208 6.827755 4.820462 3.918786 4.188246 2.902503 4.807027 3.280792 4.684635 1.085676 3.235502 4.627465 5.532811 5.387162 3.954968 4.149735 3.482081 5.065470 5.794441 3.931685 4.771635 5.961402 5.099040 0.000000 4.896566 5.468147 7.578868 0.990889 7.279489 8.747868 9.236299 11.314189 11.726972 11.433698 5.187436 4.108840 6.457573 6.216859 2.688584 8.606589 2.022182 7.438165 9.389605 10.783751 10.589959 5.198630 4.329410 6.818490 6.518957 3.018387 2.543733 2.879899 2.423856 6.092000 8.341203 6.698235 0.000000 6.942501 9.264154 7.304143 10.847695 4.762245 2.795298 4.830013 3.278032 1.018009 5.599447 8.321137 8.094236 6.976557 6.234377 9.358791 4.030326 9.502200 4.133423 2.635931 2.068033 4.425641 8.939576 7.969262 6.581795 6.609008 9.588326 10.210354 8.835036 9.441801 8.865708 6.478710 4.913255 11.522133 0.000000 7.937529 9.768644 7.470944 12.085435 5.582218 4.114649 4.798290 2.550291 1.017542 4.769934 8.927419 8.989161 7.455576 6.973950 10.352012 4.482884 10.705181 5.347421 3.355702 2.067414 3.919409 9.501547 8.903474 7.054519 7.264344 10.540766 11.127802 10.122324 10.671661 9.313896 6.521160 6.283047 12.699541 1.772376 0.000000 6.705475 6.576025 3.668803 10.848581 4.995814 6.049533 2.541643 3.267427 5.614190 1.015917 6.088011 7.127176 4.724891 5.273088 8.462767 3.888561 9.578257 6.130418 4.721654 4.431322 2.082244 6.290915 7.399040 4.750544 5.245576 8.434066 8.860414 9.436259 9.788268 6.289502 2.812331 7.118915 11.150043 6.482223 5.758314 0.000000 7.748930 8.037368 5.202478 12.046950 5.679093 6.069463 3.269650 2.487425 4.726298 1.015797 7.500486 8.346663 6.030032 6.342176 9.749601 4.343420 10.713041 6.524326 4.660537 3.851295 2.063753 7.813375 8.505623 5.875133 6.384227 9.776649 10.235544 10.459852 10.850617 7.645750 4.237509 7.593600 12.423105 5.707504 4.586492 1.769895 0.000000 0.6065476 0.1572318 0.1289860 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10710 LenP2D= 34156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.22D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1056.51077311797 -1056.51059481737 0.000178300601 -1056.80179789684 -0.291203079468 -1056.80421986649 -0.002421969652 -1056.85591411422 -0.051694247732 -1056.85915833098 -0.003244216757 -1056.85947408671 -0.000315755727 -1056.85951074835 -0.000036661646 -1056.85951821041 -0.000007462062 -1056.85941438156 0.000103828850 -1056.85941618292 -0.000001801361 -1056.85941569156 0.000000491366 -1056.85941634893 -0.000000657372 -1056.85941636174 -0.000000012807 -1056.85941636233 -0.000000000594 -1056.85941636242 -0.000000000094 -1056.85941636245 -0.000000000025 -1056.85941636 17 1.052540052862e+03 -5.956484252275e+03 2.104878539827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -7.32528790e-01 4.35377017e-01 -2.52063838e-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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003383363 -0.013595347 0.001504949 -0.002629944 0.010231476 -0.033667656 0.000632807 0.023705683 0.018994734 0.012739309 -0.005272988 0.024536662 -0.010580588 -0.008285557 -0.003515017 -0.008241474 -0.006147424 -0.004411556 -0.002367098 0.001613365 -0.000592085 0.008562400 0.004345852 0.001252228 0.005243970 -0.001001380 0.000943711 0.000753857 -0.008579465 0.002724911 0.004181512 -0.002752537 0.003641172 0.010324700 0.005461078 0.001275111 0.001282166 -0.003050026 0.004888162 -0.012488937 -0.009016648 -0.001497301 0.001196335 -0.000994282 0.002170486 -0.011154296 -0.004221464 -0.001949151 -0.008262944 -0.002072424 0.002826130 0.002543740 0.018888066 0.010085893 0.010669892 0.005513819 0.004078612 -0.000485027 0.007285126 0.003656165 0.001701522 -0.008067144 -0.005604268 -0.006339770 -0.009797205 0.004947581 0.005005202 0.007555493 0.000246411 0.004446320 -0.007148394 -0.000341948 -0.005021494 0.006964176 -0.006522082 -0.001392223 -0.002956880 -0.003123725 0.001932592 -0.000791261 -0.003221673 0.000111993 0.003677185 -0.008288964 -0.003848361 -0.002164587 -0.007903263 -0.003410123 -0.004342700 -0.001307181 0.000008836 -0.001554801 0.001752453 0.000775378 -0.001636378 -0.000615391 0.009135324 0.006085086 -0.004300236 0.005038916 -0.006375265 -0.002424908 -0.007813091 0.005830365 0.001578558 0.008733532 0.004604850 0.001748999 -0.007601571 -0.001937464 -0.003566522 0.033667656 0.007546124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.88311226079 -1056.88313585631 -0.000023595518 -1056.88313564621 0.000000210097 -1056.88313612510 -0.000000478890 -1056.88313615478 -0.000000029679 -1056.88313617015 -0.000000015369 -1056.88313617086 -0.000000000707 -1056.88313617092 -0.000000000064 -1056.88313617092 0.000000000000 -1056.88313617 9 1.052251177388e+03 -5.928539876729e+03 2.090881093130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 1.13241 0.85929 0.94469 0.93834 0.99221 1.14527 1.26350 0.23806 0.38721 0.39607 1.13235 0.85945 0.94785 0.91116 1.19988 1.24090 0.99725 0.43936 0.46401 0.22549 1.13231 0.85945 0.94119 0.91636 1.06636 1.09796 1.28504 0.25176 0.38548 0.49062 1.13238 0.85947 0.94900 0.90542 0.96728 1.23635 1.22721 0.22916 0.46660 0.46071 1.15922 0.83093 0.83063 0.71266 0.97970 0.98361 1.12330 0.10158 0.08643 0.40207 1.15983 0.83026 0.88731 0.77898 0.92694 1.08554 0.88765 -0.02281 0.25673 0.29299 1.15953 0.83059 0.85617 0.76465 0.97969 1.01513 0.99469 0.12485 0.16770 0.35747 1.15961 0.83052 0.87309 0.71967 1.10693 0.90879 0.95393 0.29517 -0.05702 0.32543 1.15905 0.83134 0.82011 0.74585 0.98647 0.98673 1.18361 0.20340 0.18817 0.51272 1.15905 0.83137 0.82111 0.72507 1.00243 0.95809 1.19866 0.19567 0.17886 0.52377 1.17441 0.81397 0.73811 0.57883 0.87105 0.84448 0.84165 0.07543 0.06972 0.16729 1.17451 0.81397 0.74615 0.56921 0.81440 0.83127 0.87981 0.03383 0.04681 0.11665 1.17439 0.81404 0.73629 0.56152 0.87727 0.79174 0.89621 0.08689 0.07857 0.15878 1.17448 0.81401 0.75026 0.58059 0.72012 0.82940 0.97191 0.02206 0.05730 0.15336 1.17427 0.81416 0.72930 0.61282 0.86846 0.88511 0.92520 0.14696 0.08024 0.18694 1.17426 0.81407 0.76634 0.23486 0.84922 0.90958 0.84134 -0.03480 -0.04377 0.20044 1.17441 0.81423 0.74181 0.61254 0.74877 0.90788 0.92276 0.08553 0.12613 0.19856 1.17442 0.81418 0.77892 0.44516 0.92965 0.81170 0.82061 0.11355 0.11702 0.20931 1.17415 0.81404 0.74699 0.39368 0.90977 0.85033 0.89888 -0.02335 0.13260 0.25183 1.17442 0.81407 0.77972 0.24091 0.90733 0.86939 0.77030 0.14353 -0.06079 0.17112 1.17443 0.81433 0.78203 0.22076 0.86872 0.86519 0.79344 0.22731 0.02319 0.18568 0.51279 0.22464 0.51502 0.27733 0.51185 0.28670 0.51154 0.22429 0.50879 0.25916 0.50816 0.27483 0.51532 0.24235 0.51481 0.30699 0.48731 0.17289 0.44623 0.16939 0.50830 0.20249 0.49118 0.17779 0.48588 0.16571 0.48744 0.18230 0.48965 0.17971 0.48807 0.17763 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 O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297054 -0.417710 -0.426542 -0.433576 -0.210125 -0.083427 -0.250483 -0.116107 -0.617444 -0.594077 -0.174943 -0.026607 -0.175705 -0.073488 -0.423465 0.288460 -0.332641 -0.214525 -0.148923 0.190005 0.044916 0.262572 0.207653 0.201448 0.264172 0.232046 0.217017 0.242330 0.178203 0.339795 0.384386 0.289205 0.331030 0.348404 0.330257 0.330640 0.334303 0.00000 -1.40767805e+00 2.75646599e-01 -1.01949688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5780 0.7006 -2.5913 4.4730 -107.8112 -131.2941 -122.1023 1.4650 -7.5408 3.6000 12.5913 -10.8916 -1.6998 1.4650 -7.5408 3.6000 -171.9502 23.7266 -21.1330 -129.1166 36.8738 -74.6665 -2.4045 14.5897 -14.4156 17.1973 -6890.4459 -2006.4174 -276.5481 626.1277 -342.6711 8.7288 85.7927 -167.4130 40.7368 -1629.7958 -1459.7532 -389.3234 242.9404 -54.2139 88.5852 0 -1056.8831362 6.146E-9 1.392E-5 9.3613533,-8.0976155,-1.2637378,1.0891635,-5.6063858,2.6765275 C01 [X(C11H16N6O4)] -1.407678 0.2756466 -1.0194969 @ 0.000001368 -0.000031746 0.000013364 -0.000000245 0.000021675 0.000031897 0.000015724 0.000011063 0.000008418 -0.000001430 0.000003033 0.000002158 -0.000013593 0.000008498 -0.000011819 -0.000001131 0.000006493 -0.000047121 -0.000027665 0.000003619 0.000008665 -0.000010468 -0.000000385 0.000006651 0.000008497 0.000009475 -0.000010048 -0.000009569 -0.000003426 0.000025508 -0.000000530 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280.15549999999985 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000259345 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H16N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.15549999999985 0 1 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7021.inp" -scrdir="/scratch/" chk=000259345-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 000259345 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000154 0.000041 0.055543 0.009952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.017571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.5244797398 242 568 242 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 280.15549999999985 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722195 0.000000 3.680354 3.197035 0.000000 4.361797 5.622246 7.367149 0.000000 2.400096 4.873614 3.273176 6.718928 0.000000 4.203891 6.955963 5.411739 8.067179 2.294774 0.000000 4.485121 5.448110 2.702087 8.809940 2.488229 3.649883 0.000000 6.459174 7.729900 5.136170 10.805554 4.102368 3.780474 2.464155 0.000000 6.996551 9.016561 6.837106 11.097780 4.675912 3.099422 4.231466 2.356965 0.000000 6.796582 7.074586 4.194666 11.068636 4.819443 5.495763 2.350409 2.333521 4.690180 0.000000 2.428143 1.457162 2.487748 5.094071 3.690971 5.875935 4.592901 6.942441 8.120652 6.499477 0.000000 1.508581 2.502738 3.715535 3.861129 3.537831 5.433846 5.202147 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3.671199 7.012730 1.416143 7.413845 2.174245 0.000000 5.956883 7.781657 5.480850 10.202127 3.570544 2.597890 2.864206 1.367400 1.367664 3.589836 6.882645 6.988865 5.411912 4.923631 8.358956 2.415803 8.819081 3.587811 1.428232 0.000000 5.806472 6.665627 3.892458 10.152227 3.636210 4.120619 1.378682 1.376152 3.609290 1.375869 5.921341 6.543516 4.387297 4.444292 7.952727 2.281697 8.798910 4.468488 2.733217 2.361626 0.000000 2.878507 2.045411 2.634895 5.118667 4.226618 6.486227 4.990000 7.423723 8.709493 6.799527 1.103904 2.203898 2.175427 2.789878 2.718497 5.031512 4.213975 5.325696 6.326479 7.436801 6.323974 0.000000 2.128765 2.649421 4.214722 4.155146 3.770964 5.394863 5.442387 7.400889 8.003855 7.566871 2.188307 1.112098 2.825507 2.986206 2.184810 4.875226 2.772524 4.223126 5.715138 6.983850 6.702626 3.094642 0.000000 2.867965 2.723429 2.125095 6.598013 2.589142 4.485529 3.049310 5.128258 6.304081 4.940089 2.171525 2.753232 1.119140 2.175495 4.253576 2.977711 5.226974 3.690122 4.118301 5.088119 4.233680 3.080906 2.706795 0.000000 2.110838 4.291630 2.600251 6.007590 2.114838 4.216394 3.281004 5.438297 6.434374 5.419346 2.879133 3.075702 2.192311 1.108922 3.984842 2.934158 4.891072 3.183731 4.076498 5.237851 4.592331 2.841991 3.876608 3.068877 0.000000 2.679002 3.734507 4.886699 2.730062 4.961671 6.841590 6.639416 8.872847 9.619235 8.771429 2.850879 2.162714 3.970680 3.650517 1.105927 6.190007 2.171750 5.505311 7.189328 8.523696 8.016329 2.552188 3.093426 4.678622 3.693625 0.000000 3.417542 2.947020 5.237163 2.772335 5.647668 7.512029 7.190028 9.428104 10.223438 9.236834 2.779548 2.138859 4.206525 4.403867 1.110423 6.812587 2.185886 6.212411 7.824049 9.122939 8.543552 2.867635 2.544375 4.607572 4.789636 1.788806 0.000000 2.733410 5.205132 6.242965 2.046912 4.908903 6.061690 7.191538 8.998550 9.123517 9.520000 4.304761 2.842681 4.987454 4.178768 2.182371 6.301768 1.101321 4.779428 6.865960 8.291898 8.480416 4.539363 3.139638 5.311302 4.544063 2.504682 3.100222 0.000000 3.421290 4.663251 6.501238 2.137370 5.552336 6.746480 7.662557 9.495890 9.697134 9.913083 4.244106 2.794991 5.148321 4.816536 2.189364 6.865897 1.112811 5.519330 7.471024 8.850092 8.937163 4.726888 2.545929 5.207027 5.450999 3.098077 2.552483 1.796362 0.000000 4.000744 0.991006 3.263795 6.223175 4.787130 6.715018 5.201249 7.328442 8.597361 6.727289 2.017598 2.900630 2.582682 3.908825 3.917493 5.315931 5.093299 5.781132 6.459711 7.398137 6.321277 2.845999 2.711769 2.350068 4.619590 4.512018 3.659910 5.641378 4.964041 0.000000 4.034479 4.089517 1.029820 8.049718 2.951764 4.853199 1.729842 4.135017 5.939042 3.223058 3.339131 4.356320 1.972184 2.660622 5.653649 2.589562 6.806397 4.341139 3.968472 4.572855 2.869732 3.578438 4.761116 2.354425 2.750828 5.639908 6.082548 6.729359 7.077273 3.998871 0.000000 2.615236 5.993878 5.258343 5.963299 2.181559 2.170685 4.579212 5.608767 5.269208 6.827755 4.820463 3.918786 4.188246 2.902504 4.807028 3.280792 4.684635 1.085675 3.235502 4.627465 5.532811 5.387162 3.954969 4.149735 3.482081 5.065470 5.794442 3.931686 4.771636 5.961402 5.099040 0.000000 4.896566 5.468147 7.578868 0.990889 7.279489 8.747868 9.236299 11.314189 11.726972 11.433698 5.187436 4.108841 6.457573 6.216859 2.688584 8.606590 2.022183 7.438165 9.389605 10.783752 10.589960 5.198630 4.329410 6.818491 6.518957 3.018387 2.543733 2.879899 2.423856 6.091999 8.341203 6.698235 0.000000 6.942501 9.264154 7.304143 10.847695 4.762245 2.795299 4.830013 3.278032 1.018008 5.599447 8.321137 8.094236 6.976557 6.234378 9.358791 4.030326 9.502200 4.133423 2.635932 2.068033 4.425641 8.939576 7.969263 6.581795 6.609008 9.588327 10.210354 8.835037 9.441801 8.865709 6.478711 4.913255 11.522134 0.000000 7.937528 9.768644 7.470944 12.085435 5.582218 4.114649 4.798290 2.550291 1.017541 4.769934 8.927419 8.989161 7.455576 6.973950 10.352011 4.482883 10.705181 5.347420 3.355702 2.067413 3.919409 9.501547 8.903474 7.054519 7.264344 10.540766 11.127802 10.122324 10.671661 9.313896 6.521160 6.283046 12.699540 1.772375 0.000000 6.705475 6.576025 3.668803 10.848580 4.995814 6.049532 2.541643 3.267426 5.614190 1.015917 6.088011 7.127175 4.724891 5.273088 8.462766 3.888560 9.578257 6.130419 4.721654 4.431322 2.082244 6.290915 7.399041 4.750544 5.245576 8.434065 8.860414 9.436259 9.788268 6.289502 2.812331 7.118915 11.150043 6.482223 5.758314 0.000000 7.748930 8.037368 5.202478 12.046949 5.679093 6.069463 3.269649 2.487425 4.726298 1.015797 7.500486 8.346662 6.030032 6.342176 9.749601 4.343420 10.713040 6.524327 4.660538 3.851295 2.063753 7.813375 8.505623 5.875132 6.384227 9.776648 10.235544 10.459852 10.850617 7.645750 4.237509 7.593599 12.423105 5.707504 4.586492 1.769895 0.000000 C11H16N6O4 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 0 280.15549999999985 AuxInfo=1/0/N:15,17,18,12,19,11,13,20,16,14,21,9,10,6,8,7,5,4,2,3,1/CRV:3.3,5.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:37OOOONN2N2N2NNCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s11;s3s11;s1s5s13;s12;s5s7;s4s15;s5s6;s6s16;s8s9s19;s7s8s10;s11;s12;s13;s14;s15;s15;s17;s17;s2;s3;s18;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6065476 0.1572318 0.1289860 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= 12561 NPrTT= 64750 LenC2= 10710 LenP2D= 34156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.22D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1056.54795563037 -1056.53181043300 0.016145197368 -1056.82137795140 -0.289567518398 -1056.82270999802 -0.001332046627 -1056.87897385686 -0.056263858833 -1056.88275522054 -0.003781363681 -1056.88302229598 -0.000267075440 -1056.88304342031 -0.000021124337 -1056.88305137877 -0.000007958453 -1056.88305475038 -0.000003371615 -1056.88305653642 -0.000001786038 -1056.88305610464 0.000000431779 -1056.88305669445 -0.000000589809 -1056.88305670269 -0.000000008241 -1056.88305670345 -0.000000000756 -1056.88305670351 -0.000000000060 -1056.88305670353 -0.000000000022 -1056.88305670 17 1.052251496877e+03 -5.928540506232e+03 2.090881472912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 740000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.94D+02 1.37D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.45D+02 2.82D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.77D-01 7.11D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 4.94D-04 1.82D-03. 84 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D-07 3.06D-05. 12 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 9.91D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.39D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.272 3.475 188.162 6.087 -8.204 102.258 395.073 5.674 373.039 21.516 -26.089 175.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3905.700S 2018-02-21T05:37:03.000+01:00 -18.78918 -18.77484 -18.75706 -18.74144 -14.07158 -14.03130 -14.02463 -14.01535 -14.00698 -14.00110 -10.01992 -10.00835 -10.00429 -9.98565 -9.96901 -9.96846 -9.96840 -9.96658 -9.94303 -9.93647 -9.90521 -0.98045 -0.95517 -0.94325 -0.92370 -0.92288 -0.91878 -0.87780 -0.83683 -0.82302 -0.80211 -0.73050 -0.70759 -0.69899 -0.66014 -0.61855 -0.60055 -0.59580 -0.56460 -0.55695 -0.54570 -0.52770 -0.50817 -0.49423 -0.48487 -0.48068 -0.46522 -0.45103 -0.44425 -0.43956 -0.43437 -0.42910 -0.41333 -0.41021 -0.40529 -0.40115 -0.38941 -0.37461 -0.36566 -0.34991 -0.34318 -0.33856 -0.32784 -0.32016 -0.30530 -0.29329 -0.27929 -0.27343 -0.26760 -0.25039 -0.24156 -0.23497 -0.23106 -0.22460 -0.21847 -0.21621 -0.21045 -0.19229 -0.05976 -0.03428 -0.00937 0.00632 0.03468 0.04333 0.05256 0.05887 0.06877 0.07777 0.08693 0.09704 0.09794 0.10090 0.10591 0.11171 0.11972 0.12990 0.13282 0.14007 0.14264 0.14721 0.15164 0.16196 0.16533 0.17557 0.17952 0.18862 0.19079 0.20483 0.21133 0.21688 0.22543 0.22788 0.23710 0.23907 0.24546 0.24780 0.24900 0.25782 0.26556 0.28129 0.28779 0.29510 0.30062 0.30942 0.31693 0.32400 0.32978 0.33397 0.33896 0.34237 0.35687 0.36247 0.36863 0.37118 0.37987 0.38609 0.39595 0.40102 0.40863 0.41343 0.42181 0.43567 0.43739 0.44276 0.44656 0.45377 0.46354 0.47089 0.48681 0.49919 0.51720 0.52562 0.52680 0.54285 0.55131 0.56822 0.57577 0.58801 0.60259 0.62376 0.63245 0.63949 0.64914 0.67077 0.67267 0.68628 0.71210 0.74065 0.74998 0.76292 0.77922 0.78134 0.78575 0.80647 0.81288 0.82792 0.83570 0.84676 0.85384 0.86889 0.87187 0.88815 0.91035 0.92387 0.92998 0.93653 0.94082 0.95909 0.96915 0.98141 0.99191 1.00369 1.02570 1.03514 1.03634 1.05911 1.07597 1.10373 1.10669 1.12623 1.15408 1.15874 1.17405 1.17903 1.21664 1.23249 1.24617 1.25663 1.28248 1.30251 1.33587 1.39181 1.41357 1.45424 1.48529 1.49394 1.56564 1.64322 1.70514 1.77443 1.84056 22.33473 22.43458 22.44084 22.49147 22.50664 22.55556 22.57013 22.57515 22.63885 22.65385 22.71241 31.44160 31.45906 31.48944 31.52745 31.54756 31.56637 41.48443 41.50007 41.55813 41.59369 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 O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.297253 -0.417725 -0.426585 -0.433575 -0.210234 -0.083411 -0.250655 -0.116196 -0.617445 -0.594155 -0.174966 -0.026393 -0.175822 -0.072853 -0.423407 0.288523 -0.332708 -0.214585 -0.148955 0.190036 0.045142 0.262552 0.207600 0.201438 0.264017 0.232025 0.216993 0.242346 0.178210 0.339793 0.384391 0.289212 0.331030 0.348408 0.330256 0.330644 0.334305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N N C C C C C C C C C C C -0.297253 -0.077931 -0.042194 -0.102545 -0.210234 -0.083411 -0.250655 -0.116196 0.061220 0.070795 0.087586 0.181207 0.025616 0.191164 0.025612 0.288523 0.087849 0.074627 -0.148955 0.190036 0.045142 0.00000 1.45348393e+00 2.72138739e-01 9.54265879e-01 2.43272090e+02 3.47473541e+00 1.88162257e+02 6.08680344e+00 -8.20369735e+00 1.02257751e+02 -10.6185 -7.7078 -4.9156 0.0003 0.0004 0.0007 19.3378 37.5809 47.2427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2076 37.4801 47.2245 56.8164 80.2771 86.9362 105.3104 128.2778 137.4980 143.8530 194.5662 204.8736 228.0321 242.6452 253.1466 282.5074 299.2053 313.8901 329.0917 347.3906 351.3784 372.8112 440.9894 448.4614 486.5101 497.1125 499.6075 520.5346 537.3544 553.1714 557.8987 567.2126 605.6041 619.9736 630.3674 656.1417 665.2185 713.6660 761.2626 778.7320 781.5207 819.8378 826.8670 859.8927 894.7247 918.4580 943.9417 963.2247 982.1406 1005.4988 1023.8678 1028.7257 1041.6033 1049.3322 1051.6045 1090.9078 1105.4047 1111.1800 1132.9140 1154.7240 1174.7841 1181.7354 1202.8214 1209.4207 1249.7647 1258.9133 1270.7759 1281.3950 1289.7317 1297.7590 1311.8730 1338.7706 1339.8601 1345.0357 1351.8631 1374.5857 1380.9351 1387.2221 1390.3294 1434.3445 1444.2117 1461.0957 1479.9148 1487.0108 1521.1826 1572.0130 1578.0650 1609.0153 1637.3429 2861.4215 2890.4328 2942.8218 2958.7236 2976.5104 2988.8542 3050.8487 3062.1077 3095.7320 3263.2743 3540.5706 3554.7774 3556.2822 3565.5475 3695.2640 3721.6237 5.9275 5.0890 5.0062 6.3949 1.9178 2.1419 2.5480 4.3460 4.7633 3.2044 5.7051 5.2348 6.2707 6.0081 4.4256 4.7955 3.9995 2.1586 2.3615 3.0079 3.7696 4.5536 3.3234 1.2506 5.3622 2.4176 1.4395 1.1861 3.6660 1.0933 4.7264 4.9864 4.9281 4.6284 4.3511 8.1712 6.2492 11.0059 3.1644 2.2753 5.4264 1.6497 5.4250 2.0563 1.1193 2.5616 4.2185 5.6065 4.9912 3.5907 3.9889 3.1439 4.1553 2.3023 3.4838 3.6236 3.2986 1.8334 2.0708 1.3702 2.1106 1.8357 1.7081 1.2576 1.7380 1.8604 1.5706 2.2003 1.3005 1.4029 1.4795 1.3060 1.3541 1.5555 2.8654 1.4590 1.2552 1.5535 4.0672 3.9585 1.0841 4.0898 1.0815 2.3351 1.6986 4.4431 2.5450 1.4913 2.4117 1.0744 1.0772 1.0713 1.0840 1.0626 1.0852 1.0966 1.0870 1.0950 1.0987 1.0443 1.0664 1.0662 1.0445 1.1057 1.1058 0.0013 0.0042 0.0066 0.0122 0.0073 0.0095 0.0166 0.0421 0.0531 0.0391 0.1272 0.1295 0.1921 0.2084 0.1671 0.2255 0.2110 0.1253 0.1507 0.2139 0.2742 0.3729 0.3808 0.1482 0.7478 0.3520 0.2117 0.1894 0.6237 0.1971 0.8668 0.9452 1.0649 1.0482 1.0187 2.0727 1.6293 3.3027 1.0805 0.8129 1.9527 0.6533 2.1854 0.8958 0.5279 1.2732 2.2146 3.0648 2.8367 2.1389 2.4637 1.9603 2.6562 1.4936 2.2699 2.5408 2.3747 1.3338 1.5659 1.0764 1.7162 1.5104 1.4560 1.0838 1.5994 1.7372 1.4943 2.1286 1.2745 1.3921 1.5002 1.3792 1.4323 1.6581 3.0853 1.6242 1.4103 1.7614 4.6321 4.7983 1.3322 5.1441 1.3955 3.0422 2.3158 6.4691 3.7341 2.2748 3.8094 5.1828 5.3024 5.4661 5.5912 5.5468 5.7120 6.0138 6.0049 6.1829 6.8935 7.7132 7.9392 7.9448 7.8240 8.8955 9.0241 2.1524 0.7175 2.4941 5.4080 41.3815 20.8930 12.2522 6.6624 5.2943 37.0300 18.3477 9.2133 3.3368 3.1621 3.0446 11.1838 7.7584 45.4344 49.2347 56.5808 33.1483 7.8112 5.3759 235.3733 2.2023 6.9335 7.0627 290.6339 3.3581 13.0218 13.0140 3.9834 10.7310 7.3784 29.6382 14.8686 8.5144 5.0721 9.3674 22.2377 21.1428 10.2195 7.3806 19.4022 123.8001 15.1571 50.7986 243.3999 20.5508 151.2776 3.3823 7.4738 16.2699 17.0404 52.8949 12.7308 55.1800 10.3686 0.6047 19.4704 3.3719 60.7328 23.7217 25.6655 12.4381 78.7002 17.5600 2.7637 2.8953 45.0454 12.9342 36.2387 2.9740 84.4284 39.5404 9.8588 10.0747 45.7203 35.3372 39.6374 6.1474 119.3891 3.5725 7.0457 207.1888 199.6422 130.3457 575.6384 518.6399 709.0373 402.3235 52.9437 52.8048 15.7975 25.0360 12.9685 28.8385 24.7996 4.6236 128.2463 8.3872 6.6901 125.3706 50.2710 48.9281 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 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