Gaussian 09 GINC-KIMIK2063 CBGUSER 000189008 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15339999999986 0 1 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18204.inp" -scrdir="/scratch/" chk=000189008.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 000189008 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 18 19 14 16 38 16 10 14 25 11 34 35 17 19 36 18 19 9 10 20 21 12 13 22 16 23 14 15 24 26 27 28 29 30 31 17 32 33 18 37 39 1.2229 1.3709 1.0029 1.2064 1.4797 1.3935 1.0236 1.4795 1.0165 1.0196 1.4091 1.4046 1.0088 1.3957 1.3544 1.5448 1.5359 1.1125 1.1122 1.5321 1.5305 1.1245 1.5326 1.1384 1.5482 1.5494 1.1222 1.0963 1.0954 1.0965 1.0941 1.1001 1.0967 1.4814 1.1137 1.1139 1.3994 1.0753 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 10 14 11 11 34 17 17 19 18 9 9 9 10 10 20 8 8 8 12 12 13 4 4 4 8 8 16 5 5 5 14 14 15 9 9 9 26 26 27 9 9 9 29 29 30 1 1 4 11 11 11 17 17 32 2 2 3 6 6 15 7 7 17 6 6 7 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 14 25 25 34 35 35 19 36 36 19 10 20 21 20 21 21 12 13 22 13 22 22 8 16 23 16 23 23 14 15 24 15 24 24 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 17 32 33 32 33 33 3 10 10 15 18 18 17 37 37 7 39 39 113.5681 120.3063 114.9754 121.6315 111.1835 111.1906 107.4569 106.9943 125.1925 127.6906 106.5626 119.6226 108.1563 108.0305 107.3627 107.5059 105.2896 112.3945 112.9848 105.4385 110.8552 107.2125 107.5176 112.5313 109.0643 107.9715 113.0906 107.6955 106.1587 111.8409 109.1049 107.9421 108.1652 110.8887 108.8479 110.9262 112.1787 112.404 107.2435 106.3739 107.3875 111.7481 111.5354 110.9079 108.6321 107.3377 106.4425 121.3965 122.6461 115.9459 112.4411 109.9467 108.5483 110.705 110.3944 104.4874 120.7731 111.2227 127.9449 122.4372 105.9647 131.5956 110.0533 121.2425 128.7033 110.4227 123.6306 125.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 14 14 14 25 25 25 10 10 25 25 34 34 34 35 35 35 19 19 36 36 17 17 36 36 19 19 18 18 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 13 13 13 22 22 22 8 8 8 12 12 12 22 22 22 4 4 8 8 23 23 5 5 15 15 24 24 5 5 5 14 14 14 24 24 24 11 11 32 32 33 33 6 6 15 15 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 16 16 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 17 17 17 17 19 19 19 19 18 18 19 19 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 3 10 8 16 23 8 16 23 1 11 1 11 14 15 24 14 15 24 15 18 15 18 7 39 7 39 17 37 6 39 12 13 22 12 13 22 12 13 22 4 16 23 4 16 23 4 16 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 1 4 1 4 1 4 17 32 33 17 32 33 17 32 33 6 18 6 18 6 18 7 37 7 37 -7.8095 169.6024 133.0443 -100.6139 14.3248 -66.4991 59.8428 174.7815 -13.1895 168.013 -172.3257 8.8769 -64.5639 175.8144 57.6812 55.126 -64.4958 177.371 178.9984 -0.4852 2.7699 -176.7137 0.3222 -179.9072 176.4271 -3.8024 -0.2973 179.3739 -0.0199 -179.784 73.008 -53.3644 -170.5154 -163.7797 69.8478 -47.3031 -50.2894 -176.6619 66.1872 78.6529 -45.492 -162.4661 -44.9447 -169.0896 73.9363 -157.7949 78.0601 -38.914 161.5416 41.6336 -79.5053 -70.9463 169.1458 48.0068 46.1331 -73.7748 165.0862 -53.619 68.1982 -173.3449 179.1922 -58.9906 59.4664 62.3002 -175.8825 -57.4256 -32.0385 145.1416 93.9817 -88.8382 -148.1428 29.0373 -52.3287 126.4523 67.8442 -113.3748 -172.8717 5.9093 165.595 41.7586 -71.975 43.7234 -80.1131 166.1534 -76.842 159.3216 45.588 -88.2614 91.0747 35.1526 -145.5113 150.3571 -30.3069 0.4898 -179.15 -178.9274 1.4328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10946 LenP2D= 35459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.65D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00256 0.00297 0.00367 0.00422 0.00552 0.00594 0.00789 0.00931 0.01236 0.01465 0.01598 0.01687 0.01859 0.01889 0.02022 0.02323 0.02802 0.02997 0.03064 0.03278 0.03588 0.04115 0.04537 0.04685 0.04766 0.04836 0.05038 0.05143 0.05266 0.05402 0.05515 0.05570 0.05619 0.05691 0.05911 0.06689 0.06922 0.08314 0.09543 0.09643 0.13190 0.13523 0.14800 0.15719 0.15762 0.15905 0.15981 0.15990 0.16001 0.16001 0.16008 0.16036 0.16038 0.16051 0.16239 0.18000 0.18099 0.18398 0.19757 0.19834 0.21318 0.22504 0.22857 0.23668 0.24344 0.24989 0.25546 0.26660 0.26948 0.27297 0.28145 0.28408 0.29219 0.29331 0.29490 0.30151 0.31012 0.31340 0.32157 0.32222 0.32300 0.32384 0.33664 0.33753 0.33992 0.34038 0.34124 0.34148 0.34321 0.34390 0.35342 0.35843 0.36507 0.37463 0.37837 0.39376 0.41911 0.43790 0.43997 0.44373 0.44699 0.45658 0.45957 0.46400 0.46874 0.50956 0.52291 0.75685 0.94050 0.99848 RFO step: Lambda=-1.06830918D-06. 1 2 3 0.00105670 0.00000149 0.00000000 0.00000137 0.00000010 0.00000010 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 A68 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 2.41378 2.63399 1.89304 2.36021 2.78649 2.60743 1.93063 2.78123 1.93859 1.94233 2.65864 2.61693 1.93356 2.66361 2.55766 2.94521 2.94634 2.09382 2.09333 2.92777 2.92808 2.09998 2.91471 2.09016 2.92755 2.96597 2.09221 2.09012 2.08911 2.08554 2.09134 2.09164 2.08904 2.84383 2.09187 2.08295 2.64393 2.05559 2.05424 1.97000 2.12966 2.03622 2.05903 1.98967 1.95275 1.94294 1.89115 2.16391 2.21921 1.83564 2.10701 1.90105 1.88184 1.83598 1.86180 1.86293 1.97744 1.99425 1.81761 1.93465 1.86175 1.86557 1.99652 1.92148 1.83914 1.99797 1.86204 1.83041 1.98071 1.89737 1.88776 1.88628 1.91438 1.89580 1.92379 1.94250 1.95355 1.88270 1.87236 1.88605 1.94936 1.93872 1.92371 1.90710 1.87829 1.86371 2.15284 2.10649 2.02305 1.99550 1.86764 1.87595 1.91795 1.93227 1.86918 2.15931 1.94883 2.17451 2.12551 1.82472 2.33118 1.93603 2.11011 2.23701 1.93703 2.15600 2.18984 -0.32004 2.78794 2.34394 -1.66052 0.30449 -1.16536 1.11337 3.07838 -0.23269 2.86591 -3.00201 0.09660 -1.29464 2.88911 0.83367 0.92940 -1.17003 3.05771 3.07525 -0.01038 0.06786 -3.01777 -0.00126 -3.11737 3.00068 -0.11543 -0.01923 3.13096 0.01227 3.12778 1.31601 -0.92240 -2.95122 -2.84246 1.20232 -0.82651 -0.82717 -3.06558 1.18878 1.27797 -0.96268 -2.97898 -0.87794 -3.11859 1.14830 -2.85248 1.19005 -0.82625 2.97437 0.88617 -1.22644 -1.03996 -3.12816 1.04241 0.98481 -1.10339 3.06719 -0.85479 1.27926 -2.94184 -3.11474 -0.98069 1.08140 1.14604 -3.00310 -0.94101 -0.53985 2.56779 1.73812 -1.43743 -2.51048 0.59715 -1.00482 2.17853 1.10087 -1.99896 -3.11825 0.06510 2.90825 0.78026 -1.22251 0.75130 -1.37668 2.90373 -1.32460 2.83060 0.82783 -1.47206 1.59474 0.62814 -2.58825 2.68938 -0.52701 0.01834 -3.13264 -3.05758 0.07462 -0.00005 -0.00008 0.00010 0.00002 0.00004 0.00012 -0.00004 0.00000 0.00006 0.00004 -0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00005 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00009 -0.00003 0.00002 0.00017 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00008 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00008 0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00006 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00005 0.00001 -0.00004 0.00002 -0.00001 0.00008 -0.00002 -0.00004 -0.00006 -0.00001 0.00006 -0.00008 -0.00020 0.00006 0.00028 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00040 -0.00011 -0.00013 -0.00011 -0.00009 0.00004 0.00014 -0.00007 -0.00007 0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00008 -0.00005 -0.00009 -0.00013 -0.00009 -0.00002 -0.00006 -0.00002 -0.00003 0.00006 -0.00008 0.00000 0.00010 -0.00006 0.00001 0.00007 -0.00009 -0.00002 0.00009 0.00009 0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00012 0.00000 -0.00006 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 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-0.00012 0.00016 0.00014 0.00002 0.00027 0.00018 -0.00048 -0.00002 -0.00005 -0.00001 0.00001 -0.00006 0.00005 -0.00005 0.00013 -0.00008 -0.00321 -0.00412 -0.00112 -0.00081 -0.00088 -0.00057 -0.00026 -0.00032 0.00024 0.00008 -0.00028 -0.00045 -0.00086 -0.00095 -0.00072 -0.00061 -0.00070 -0.00047 -0.00094 0.00043 -0.00066 0.00071 -0.00017 -0.00004 -0.00046 -0.00033 0.00045 0.00006 -0.00017 -0.00030 0.00089 0.00107 0.00093 0.00090 0.00108 0.00094 0.00089 0.00106 0.00092 -0.00018 -0.00040 -0.00047 -0.00019 -0.00042 -0.00049 -0.00020 -0.00042 -0.00049 0.00119 0.00124 0.00123 0.00110 0.00115 0.00114 0.00116 0.00121 0.00120 0.00010 0.00014 0.00009 0.00027 0.00031 0.00025 0.00022 0.00026 0.00021 -0.00298 -0.00388 -0.00276 -0.00366 -0.00277 -0.00367 0.00077 0.00093 0.00079 0.00094 0.00067 0.00083 0.00027 0.00017 0.00017 0.00025 0.00016 0.00015 0.00018 0.00009 0.00008 -0.00193 -0.00376 -0.00188 -0.00372 -0.00167 -0.00350 -0.00055 -0.00011 0.00106 0.00150 -0.00002 -0.00011 0.00021 0.00003 0.00009 0.00003 -0.00005 -0.00008 0.00002 0.00000 -0.00001 -0.00008 -0.00002 0.00008 0.00002 0.00008 0.00004 -0.00003 0.00002 0.00000 0.00008 -0.00003 0.00007 -0.00008 0.00004 0.00018 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 0.00009 -0.00006 0.00000 -0.00004 0.00001 0.00000 0.00029 0.00001 -0.00011 0.00010 0.00002 -0.00002 0.00001 0.00014 -0.00004 -0.00006 -0.00001 0.00019 -0.00006 -0.00006 0.00001 -0.00008 -0.00002 -0.00009 0.00010 0.00009 -0.00012 0.00001 0.00002 0.00012 -0.00010 -0.00016 0.00016 -0.00006 0.00000 -0.00012 -0.00004 0.00000 0.00014 0.00012 -0.00011 -0.00007 0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00012 -0.00005 -0.00010 -0.00008 0.00002 -0.00008 0.00015 0.00005 -0.00007 0.00024 0.00003 -0.00030 0.00003 -0.00009 -0.00002 0.00006 -0.00006 0.00001 -0.00006 0.00012 -0.00006 -0.00235 -0.00315 -0.00070 -0.00046 -0.00059 -0.00065 -0.00041 -0.00054 0.00012 -0.00052 0.00011 -0.00053 -0.00046 -0.00053 -0.00038 -0.00045 -0.00052 -0.00037 0.00004 0.00131 -0.00024 0.00103 -0.00022 -0.00055 0.00007 -0.00026 0.00183 0.00030 -0.00096 -0.00062 -0.00003 0.00013 -0.00001 0.00008 0.00024 0.00010 -0.00001 0.00015 0.00001 -0.00049 -0.00061 -0.00066 -0.00056 -0.00067 -0.00072 -0.00051 -0.00062 -0.00067 0.00121 0.00122 0.00120 0.00117 0.00119 0.00116 0.00114 0.00115 0.00113 -0.00007 -0.00004 -0.00007 0.00007 0.00010 0.00007 0.00011 0.00014 0.00011 -0.00243 -0.00323 -0.00222 -0.00302 -0.00220 -0.00300 -0.00031 0.00031 -0.00034 0.00028 -0.00032 0.00030 0.00118 0.00103 0.00114 0.00126 0.00111 0.00122 0.00110 0.00095 0.00105 -0.00083 -0.00254 -0.00076 -0.00246 -0.00072 -0.00242 -0.00195 -0.00028 -0.00046 0.00121 2.41376 2.63388 1.89325 2.36024 2.78659 2.60746 1.93058 2.78115 1.93861 1.94234 2.65863 2.61684 1.93354 2.66368 2.55768 2.94529 2.94638 2.09378 2.09336 2.92777 2.92816 2.09995 2.91479 2.09008 2.92759 2.96616 2.09217 2.09014 2.08914 2.08553 2.09135 2.09166 2.08906 2.84392 2.09181 2.08295 2.64389 2.05560 2.05424 1.97029 2.12967 2.03611 2.05913 1.98969 1.95273 1.94295 1.89129 2.16387 2.21915 1.83563 2.10721 1.90099 1.88178 1.83599 1.86173 1.86291 1.97736 1.99435 1.81770 1.93453 1.86175 1.86559 1.99664 1.92138 1.83898 1.99813 1.86198 1.83041 1.98059 1.89733 1.88775 1.88642 1.91450 1.89569 1.92373 1.94252 1.95355 1.88271 1.87239 1.88606 1.94938 1.93869 1.92372 1.90712 1.87827 1.86369 2.15296 2.10644 2.02295 1.99542 1.86766 1.87588 1.91810 1.93232 1.86911 2.15955 1.94886 2.17421 2.12553 1.82463 2.33117 1.93609 2.11005 2.23702 1.93697 2.15612 2.18979 -0.32240 2.78479 2.34324 -1.66098 0.30390 -1.16601 1.11296 3.07784 -0.23257 2.86539 -3.00190 0.09607 -1.29510 2.88858 0.83328 0.92895 -1.17055 3.05734 3.07528 -0.00907 0.06762 -3.01674 -0.00148 -3.11792 3.00075 -0.11569 -0.01740 3.13127 0.01131 3.12716 1.31599 -0.92227 -2.95123 -2.84237 1.20255 -0.82641 -0.82718 -3.06544 1.18879 1.27748 -0.96329 -2.97964 -0.87849 -3.11926 1.14757 -2.85299 1.18943 -0.82692 2.97558 0.88740 -1.22524 -1.03879 -3.12697 1.04358 0.98595 -1.10223 3.06832 -0.85486 1.27922 -2.94192 -3.11467 -0.98059 1.08146 1.14616 -3.00295 -0.94090 -0.54228 2.56456 1.73590 -1.44045 -2.51268 0.59415 -1.00513 2.17883 1.10054 -1.99868 -3.11856 0.06540 2.90943 0.78129 -1.22137 0.75257 -1.37557 2.90495 -1.32350 2.83155 0.82888 -1.47289 1.59221 0.62738 -2.59071 2.68866 -0.52942 0.01639 -3.13292 -3.05804 0.07583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000063 0.006857 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191766e-06 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 18 19 14 16 38 16 10 14 25 11 34 35 17 19 36 18 19 9 10 20 21 12 13 22 16 23 14 15 24 26 27 28 29 30 31 17 32 33 18 37 39 1.2773 1.3938 1.0018 1.249 1.4745 1.3798 1.0216 1.4718 1.0259 1.0278 1.4069 1.3848 1.0232 1.4095 1.3535 1.5585 1.5591 1.108 1.1077 1.5493 1.5495 1.1113 1.5424 1.1061 1.5492 1.5695 1.1071 1.106 1.1055 1.1036 1.1067 1.1068 1.1055 1.5049 1.107 1.1023 1.3991 1.0878 1.0871 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 10 10 14 11 11 34 17 17 19 18 9 9 9 10 10 20 8 8 8 12 12 13 4 4 4 8 8 16 5 5 5 14 14 15 9 9 9 26 26 27 9 9 9 29 29 30 1 1 4 11 11 11 17 17 32 2 2 3 6 6 15 7 7 17 6 6 7 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 38 14 25 25 34 35 35 19 36 36 19 10 20 21 20 21 21 12 13 22 13 22 22 8 16 23 16 23 23 14 15 24 15 24 24 26 27 28 27 28 28 29 30 31 30 31 31 4 11 11 17 32 33 32 33 33 3 10 10 15 18 18 17 37 37 7 39 39 112.8725 122.0205 116.6666 117.9736 113.9996 111.8842 111.3223 108.3552 123.9828 127.1515 105.1744 120.723 108.9219 107.8214 105.1941 106.6735 106.7381 113.2991 114.262 104.1411 110.8471 106.6703 106.8891 114.3924 110.0928 105.375 114.4752 106.6871 104.875 113.4862 108.7112 108.1605 108.0759 109.6858 108.6211 110.2252 111.297 111.9299 107.8707 107.2784 108.063 111.69 111.0806 110.2203 109.2686 107.6179 106.7829 123.3486 120.6929 115.9123 114.3338 107.0081 107.4842 109.8905 110.711 107.0961 123.7195 111.6599 124.5903 121.7825 104.5485 133.567 110.9263 120.9004 128.1712 110.9838 123.5296 125.4688 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 14 14 14 25 25 25 10 10 25 25 34 34 34 35 35 35 19 19 36 36 17 17 36 36 19 19 18 18 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 13 13 13 22 22 22 8 8 8 12 12 12 22 22 22 4 4 8 8 23 23 5 5 15 15 24 24 5 5 5 14 14 14 24 24 24 11 11 32 32 33 33 6 6 15 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 16 16 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 17 17 17 17 19 19 19 19 18 18 19 19 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 3 10 8 16 23 8 16 23 1 11 1 11 14 15 24 14 15 24 15 18 15 18 7 39 7 39 17 37 6 39 12 13 22 12 13 22 12 13 22 4 16 23 4 16 23 4 16 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 1 4 1 4 1 4 17 32 33 17 32 33 17 32 33 6 18 6 18 6 18 7 37 7 -18.3372 159.7372 134.2976 -95.1408 17.4459 -66.7703 63.7912 176.378 -13.3322 164.2048 -172.0024 5.5346 -74.1775 165.5341 47.7656 53.2508 -67.0376 175.1939 176.1986 -0.5949 3.8882 -172.9054 -0.072 -178.6119 171.9261 -6.6138 -1.1021 179.3909 0.7032 179.2087 75.4019 -52.8496 -169.0927 -162.8608 68.8877 -47.3554 -47.3933 -175.6448 68.112 73.2222 -55.1577 -170.6832 -50.302 -178.6819 65.7926 -163.4352 68.1849 -47.3406 170.4191 50.7739 -70.2697 -59.5852 -179.2304 59.7259 56.4257 -63.2195 175.7369 -48.976 73.296 -168.5552 -178.4613 -56.1893 61.9595 65.6634 -172.0647 -53.9159 -30.9309 147.1235 99.5867 -82.3589 -143.84 34.2144 -57.5721 124.8204 63.0754 -114.5321 -178.6625 3.7301 166.6304 44.7056 -70.0447 43.0465 -78.8782 166.3714 -75.8938 162.1814 47.4311 -84.3427 91.3721 35.9895 -148.2956 154.09 -30.1952 1.0508 -179.4873 -175.1867 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX 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0.72422 0.64793 0.84290 0.92027 0.89733 0.05390 0.22871 0.13621 1.17433 0.81419 0.72535 0.53556 0.88803 0.87152 0.85219 0.11511 0.02515 0.00482 1.17431 0.81407 0.72812 0.62618 0.87892 0.80261 0.92824 0.03201 0.03309 0.15584 1.17439 0.81405 0.73142 0.59648 0.87916 0.80644 0.89439 0.14719 0.05968 0.16501 1.17421 0.81429 0.72499 0.69995 0.92766 0.87197 0.92767 0.22549 0.12398 0.23700 1.17420 0.81429 0.72254 0.70898 0.92242 0.91757 0.88940 0.22355 0.21682 0.17173 1.17453 0.81391 0.79225 0.25862 0.83897 0.77952 0.87733 0.08087 0.13946 0.04309 1.17423 0.81417 0.72221 0.65705 0.87801 0.86718 0.94572 0.12804 0.07627 0.28825 1.17460 0.81380 0.80970 0.22268 0.73466 0.93179 0.79235 0.16080 0.11057 0.08249 1.17435 0.81409 0.75690 0.31710 0.84950 0.89404 0.83419 0.21920 -0.16476 -0.13633 1.17432 0.81419 0.75401 0.54540 0.83408 0.83056 0.95807 0.24506 0.09896 0.21991 1.17439 0.81423 0.77336 0.43720 0.83744 0.86214 0.87199 0.22784 0.11654 0.12965 0.50965 0.26668 0.51133 0.26923 0.51211 0.29349 0.49082 0.22849 0.51134 0.25528 0.49012 0.17062 0.51488 0.26456 0.51493 0.26065 0.51676 0.24222 0.51679 0.26872 0.51227 0.23844 0.51419 0.26398 0.50655 0.27065 0.50549 0.23722 0.50946 0.22170 0.50371 0.21758 0.48997 0.17889 0.52090 0.20725 0.45555 0.13867 0.51246 0.21070 1.8726 2.7016 0.2769 3.2988 -110.3283 -121.1017 -116.2204 1.9867 7.3343 2.2531 5.5552 -5.2182 -0.3369 1.9867 7.3343 2.2531 3.1973 -28.6341 0.3987 14.3829 -7.3500 -25.9222 -11.4202 -10.5189 -18.1645 -16.9567 -3812.2568 -2014.9119 -816.5546 187.4775 41.6224 316.7704 32.3439 -27.8052 131.2220 -1076.7608 -739.6467 -480.6334 46.2273 84.9638 48.9344 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 0 248.15339999999986 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266998 0.000000 4.348523 2.331425 0.000000 2.339463 2.662593 3.601820 0.000000 3.034764 5.711161 6.789232 3.574338 0.000000 3.021193 3.494738 3.890427 3.619498 4.565211 0.000000 4.917958 2.956012 3.991183 4.492435 6.019384 2.256535 0.000000 4.125226 3.407238 3.328319 2.550318 5.868370 5.538382 6.094043 0.000000 5.393835 3.557069 4.036620 3.368541 6.657599 6.415890 6.487257 1.558537 0.000000 2.882166 2.430806 2.475111 1.474550 4.921074 3.982080 4.720619 1.559136 2.709766 0.000000 2.460009 4.292408 5.527108 2.484355 1.471763 3.391971 4.634354 4.993289 5.713655 3.862005 0.000000 6.284745 3.468951 3.707221 4.320747 7.799510 6.708112 6.366599 2.596064 1.549311 3.415877 6.679183 0.000000 5.497842 3.535141 4.819686 3.210207 6.051247 6.371380 6.278449 2.610464 1.549473 3.233545 5.127568 2.551445 0.000000 1.277318 3.562921 4.293397 1.379791 2.526539 3.049341 4.502733 3.718590 4.714942 2.497131 1.549191 5.665585 4.524542 0.000000 3.028983 4.506704 5.695009 3.502753 2.472158 2.544462 3.798048 6.022680 6.753551 4.657802 1.569526 7.471473 6.219858 2.524336 0.000000 3.714378 1.393847 1.248968 2.473046 5.807880 3.549888 3.693825 2.608165 3.253151 1.542399 4.515633 3.256151 3.767208 3.355044 4.869747 0.000000 3.313119 3.548737 4.687859 3.467384 3.824595 1.406890 2.313646 5.756416 6.424770 4.276955 2.583527 6.846907 6.041436 2.868456 1.504889 4.017194 0.000000 4.494167 3.212631 4.715654 4.046489 4.920297 2.219403 1.409520 6.090504 6.469420 4.709692 3.584830 6.637909 5.986926 3.869829 2.669161 4.077752 1.399106 0.000000 4.141736 3.141435 3.416909 4.240188 5.803870 1.384819 1.353457 5.758059 6.452745 4.281252 4.503131 6.418898 6.496918 4.065361 3.696720 3.344306 2.263652 2.194839 0.000000 4.001348 4.254393 4.269964 2.675182 5.482088 5.960596 6.784488 1.108001 2.185560 2.136376 4.863474 3.518235 2.924563 3.641575 6.087287 3.508296 6.089605 6.601911 6.401038 0.000000 4.619998 3.950292 3.184495 3.441113 6.730436 5.971347 6.555843 1.107744 2.170923 2.156174 5.868138 2.721612 3.535670 4.471296 6.790664 2.884396 6.410730 6.748185 6.078933 1.778125 0.000000 6.096861 4.665836 4.950424 4.205682 7.277411 7.418387 7.590393 2.123724 1.111261 3.562713 6.490855 2.150128 2.153194 5.486688 7.650449 4.270299 7.433669 7.543181 7.513248 2.350032 2.476059 0.000000 2.378403 3.245977 2.609649 2.064588 4.952313 3.888960 5.057662 2.155146 3.586626 1.106066 4.055911 4.266682 4.261422 2.524378 4.762052 2.116193 4.446746 5.110573 4.331887 2.456269 2.353931 4.278722 0.000000 3.347937 4.088046 5.710754 2.533989 2.099429 3.971138 4.701036 4.942638 5.363879 3.987850 1.107148 6.321027 4.516271 2.186625 2.190642 4.575461 2.957582 3.565606 4.857473 4.861104 5.929105 6.145128 4.455802 0.000000 3.227850 2.493983 4.033670 1.021645 3.748131 4.010896 4.437376 2.909967 3.240332 2.137815 2.585390 4.156164 2.644758 2.066403 3.603163 2.798161 3.556570 3.858205 4.495876 3.105931 3.921299 4.125707 2.978399 2.187591 0.000000 7.271497 4.251666 4.727156 5.185738 8.543055 7.630341 7.090684 3.542446 2.192835 4.438492 7.442094 1.106045 2.796084 6.557394 8.261047 4.267092 7.655481 7.326122 7.292404 4.330983 3.710089 2.460284 5.334845 6.956716 4.864056 0.000000 6.560835 4.048218 3.613049 4.867636 8.408178 7.054194 6.836989 2.799310 2.206056 3.702887 7.313347 1.105508 3.521608 6.138418 8.070325 3.504671 7.391747 7.257338 6.717656 3.731044 2.464289 2.521359 4.326374 7.088104 4.902663 1.787716 0.000000 6.030658 2.608233 3.094650 4.089027 7.567042 5.981932 5.398161 2.958614 2.212578 3.253946 6.316257 1.103619 2.822208 5.379433 6.908732 2.647146 6.122518 5.769147 5.547076 3.988524 3.174366 3.091059 4.154992 5.958334 3.867903 1.779441 1.787935 0.000000 5.173163 4.114427 5.393560 3.017241 5.359906 6.456329 6.658095 2.812930 2.212046 3.383229 4.652822 3.525610 1.106690 4.170453 5.933304 4.267754 6.025422 6.169109 6.807821 2.705844 3.845453 2.547823 4.292044 4.040506 2.485328 3.823127 4.386878 3.838104 0.000000 5.223501 2.697602 4.402530 2.889320 5.734083 5.617382 5.298289 2.989934 2.204473 3.084145 4.630704 2.782725 1.106847 4.164166 5.523083 3.281117 5.205067 4.997667 5.655293 3.488493 3.926190 3.086659 4.181035 3.960483 2.132292 3.111204 3.811729 2.600014 1.805083 0.000000 6.593661 4.333369 5.673370 4.294316 6.954469 7.349128 7.038634 3.549549 2.192485 4.303437 6.069583 2.815175 1.105471 5.588200 7.141956 4.692839 6.951131 6.757656 7.385710 3.842742 4.348289 2.447398 5.332887 5.348380 3.645332 2.606223 3.824649 3.191849 1.785331 1.775892 0.000000 2.932688 5.290761 6.119465 4.103161 2.561564 2.716030 4.410077 6.538420 7.451532 5.142863 2.169149 8.207857 7.057196 2.885121 1.106969 5.433110 2.150258 3.464852 4.028240 6.523208 7.211437 8.305264 5.011887 3.063388 4.414506 9.065924 8.709280 7.681921 6.718286 6.438415 8.030969 0.000000 4.079827 5.158073 6.601758 4.311054 2.771001 3.414438 4.224442 6.852229 7.423572 5.560606 2.172076 8.137396 6.695533 3.457542 1.102252 5.726249 2.157060 2.908204 4.402608 6.900567 7.691427 8.316554 5.774578 2.407321 4.197989 8.836180 8.827308 7.547499 6.376837 5.946483 7.519987 1.777001 0.000000 3.505966 6.034239 7.145482 3.689558 1.025858 5.385254 6.739507 5.726252 6.428280 5.031563 2.108708 7.700377 5.761090 2.907412 3.392685 6.098944 4.656648 5.653014 6.565064 5.189946 6.633256 6.920041 5.130865 2.377132 3.789758 8.379385 8.333545 7.599729 4.930211 5.605827 6.603621 3.577106 3.632868 0.000000 2.768236 6.150541 6.911403 3.967622 1.027839 4.554682 6.308327 6.152101 7.131339 5.147238 2.085721 8.263881 6.713131 2.723779 2.752311 6.058992 4.066479 5.324054 5.886726 5.729631 6.896400 7.728840 4.953219 2.975874 4.363784 9.086752 8.764488 8.043486 6.042130 6.435963 7.676882 2.417253 3.221755 1.695771 0.000000 2.429631 4.035768 3.995648 3.652177 4.417922 1.023194 3.238836 5.460058 6.543983 3.920715 3.454691 6.951288 6.645369 2.875151 2.805590 3.752794 2.153018 3.203793 2.162429 5.766766 5.803613 7.468862 3.553309 4.245097 4.266221 7.942499 7.193109 6.341689 6.639704 6.027108 7.685219 2.638033 3.809168 5.228920 4.196745 0.000000 5.294651 3.681143 5.508444 4.563588 5.204893 3.285467 2.178250 6.608815 6.773819 5.357255 3.937774 6.936194 6.068662 4.493067 3.118257 4.768106 2.240952 1.087772 3.226375 7.100725 7.358686 7.833282 5.900221 3.645327 4.144590 7.490722 7.673101 6.062894 6.245956 5.024617 6.709533 4.040033 2.992403 5.863547 5.761703 4.243624 0.000000 4.837766 1.001754 2.498817 3.536875 6.294516 3.389869 2.288316 4.331718 4.450651 3.305074 4.834585 4.116989 4.433404 4.234205 4.735499 2.007922 3.531106 2.903518 2.668627 5.216665 4.753657 5.555319 3.969811 4.667949 3.377252 4.826160 4.615904 3.116619 5.063719 3.528967 5.133124 5.499487 5.323042 6.728741 6.702287 4.081071 3.384748 0.000000 4.617828 3.570193 3.149397 4.836471 6.662516 2.182306 2.172785 5.962503 6.719926 4.561823 5.399973 6.526681 6.989272 4.742293 4.674132 3.479130 3.304578 3.252762 1.087057 6.679412 6.087617 7.749184 4.473442 5.808355 5.201620 7.435634 6.655514 5.662788 7.383640 6.217468 7.874385 4.878952 5.440328 7.401735 6.651656 2.606672 4.244496 3.030779 0.000000 0.5125006 0.2997223 0.2343056 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10911 LenP2D= 35290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.72D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -912.353835448143 -912.296612393748 0.057223054395 -912.646166867801 -0.349554474053 -912.577389511298 0.068777356503 -912.765907308738 -0.188517797440 -912.800285559345 -0.034378250607 -912.801433379891 -0.001147820546 -912.801666088653 -0.000232708762 -912.801681371788 -0.000015283136 -912.801637111336 0.000044260452 -912.801635615860 0.000001495476 -912.801637963458 -0.000002347597 -912.801638055308 -0.000000091850 -912.801638101055 -0.000000045747 -912.801638111270 -0.000000010215 -912.801638111585 -0.000000000314 -912.801638111642 -0.000000000057 -912.801638111610 0.000000000032 -912.801638112 18 9.091071300586e+02 -5.309119634804e+03 1.898238732693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36750934e-01 1.06287331e+00 1.08924268e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020982170 -0.005986715 -0.068605481 -0.007743187 0.000996981 0.028589789 0.004205058 -0.053102368 -0.045096879 -0.002159442 -0.001462980 -0.004552569 -0.000207166 -0.003465073 0.006314130 0.001735993 -0.012736652 0.024881291 0.003953623 -0.012841730 -0.004343841 0.014233766 0.006458269 -0.011092074 0.008092982 0.004291442 -0.003206481 -0.008679715 0.002927548 -0.012830644 0.002212735 0.007568940 0.003122910 0.002945411 -0.006455207 0.002882070 -0.000971434 0.001322557 0.006828274 0.026492621 0.006215410 0.067049369 -0.013538281 0.011566016 0.003705751 -0.004947350 0.039119445 0.019850666 -0.004676665 -0.008308239 0.000764979 -0.000355018 -0.000992726 -0.016288420 -0.003626713 0.014005958 0.004171300 -0.003780378 -0.002478948 -0.000153615 -0.000666285 -0.000057260 0.002465071 -0.007336629 -0.003474647 -0.000072952 0.002113739 0.001833356 0.020249659 -0.002506485 -0.002321407 -0.009372318 -0.004953138 0.002455256 -0.002003687 0.004850104 -0.000170026 0.004457811 0.002287637 -0.001772526 -0.006042871 -0.002923601 -0.001421851 0.001333977 -0.000468335 0.008684795 -0.000755703 -0.000810352 -0.002136888 0.000898674 0.004333109 -0.000686364 0.004243681 0.005841415 0.000069227 0.000257002 0.005111882 -0.001855376 -0.003624284 0.008577324 0.009065369 0.003460070 -0.006748258 -0.003112147 -0.007850609 0.000763562 0.003148992 -0.010660766 -0.000684920 0.003133288 0.008209259 0.000033984 0.005278053 -0.004907272 0.000980575 -0.003301774 -0.002275268 0.068605481 0.013862342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -912.818742019134 -912.818837622731 -0.000095603597 -912.818832321247 0.000005301484 -912.818839572406 -0.000007251159 -912.818742122514 0.000097449893 -912.818742436034 -0.000000313520 -912.818742691904 -0.000000255870 -912.818743068225 -0.000000376321 -912.818743125788 -0.000000057563 -912.818743127175 -0.000000001387 -912.818743127905 -0.000000000729 -912.818743127951 -0.000000000046 -912.818743127958 -0.000000000007 -912.818743128 13 9.085103268083e+02 -5.282088828169e+03 1.885044088091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.809077 -18.771645 -18.746848 -14.055489 -14.041382 -13.992984 -13.991179 -10.042878 -10.008583 -9.965062 -9.958226 -9.955618 -9.945731 -9.921930 -9.917159 -9.915195 -9.913887 -9.892602 -9.883508 -1.017500 -0.958263 -0.940867 -0.936460 -0.862106 -0.824023 -0.801438 -0.744813 -0.721098 -0.698495 -0.657811 -0.623728 -0.618903 -0.598018 -0.563073 -0.558793 -0.547234 -0.536688 -0.511472 -0.494694 -0.483635 -0.471912 -0.439226 -0.433736 -0.423637 -0.415476 -0.412658 -0.403692 -0.393279 -0.389493 -0.384169 -0.376517 -0.372760 -0.370013 -0.367423 -0.360553 -0.352570 -0.344110 -0.333647 -0.328684 -0.326699 -0.322653 -0.296561 -0.293390 -0.281620 -0.279799 -0.257554 -0.250066 -0.227650 -0.222308 -0.221489 -0.208213 -0.191935 -0.061810 -0.042922 -0.023448 0.006815 0.035642 0.057234 0.062131 0.072608 0.078285 0.094262 0.100345 0.104773 0.113580 0.115232 0.116942 0.124959 0.127898 0.128367 0.139251 0.143950 0.145435 0.148150 0.149569 0.161015 0.163599 0.166437 0.172019 0.177110 0.184225 0.189458 0.194060 0.198324 0.204054 0.211017 0.221107 0.228432 0.234055 0.238404 0.250611 0.255825 0.266477 0.278633 0.282179 0.286914 0.300866 0.302667 0.313444 0.319707 0.327903 0.335845 0.337017 0.344598 0.347722 0.359769 0.366559 0.375971 0.380569 0.384970 0.394484 0.401028 0.408468 0.426855 0.433254 0.438235 0.445589 0.457308 0.462506 0.468600 0.479812 0.483350 0.489299 0.493111 0.497421 0.510398 0.520589 0.529018 0.554316 0.563039 0.580257 0.592341 0.606476 0.612016 0.620563 0.646659 0.657456 0.668516 0.683793 0.710479 0.713211 0.745654 0.762982 0.781015 0.783028 0.800412 0.810277 0.833169 0.848646 0.863848 0.875999 0.881136 0.897670 0.906373 0.910015 0.918204 0.933526 0.943611 0.958763 0.973111 0.991696 0.993188 1.005367 1.024257 1.032464 1.053638 1.062799 1.065753 1.095760 1.123862 1.124683 1.129058 1.135294 1.152034 1.159124 1.199673 1.206136 1.227104 1.229246 1.258546 1.296319 1.354547 1.363995 1.390493 1.432113 1.472671 1.488794 1.526445 1.699676 1.746199 1.769347 22.364096 22.404960 22.493347 22.503203 22.517031 22.583349 22.594223 22.627000 22.640517 22.658533 22.666764 22.674993 31.461555 31.478212 31.502023 31.509320 41.487641 41.555343 41.580297 29.115589 29.116529 29.117619 22.044133 22.044611 22.048486 22.049087 15.957017 15.956452 15.957638 15.959036 15.954963 15.956185 15.956595 15.954844 15.960341 15.957501 15.956892 15.956815 2.505606 2.405138 2.731201 1.933286 2.115624 1.784041 2.082812 1.427544 1.600386 1.561724 1.703594 1.444689 1.418916 1.695666 1.682840 1.644083 1.659683 1.489425 1.350050 1.403217 1.354831 1.402035 1.535073 1.216111 1.313228 1.549002 1.895850 1.409376 1.333381 1.254310 1.319061 1.309626 1.458788 1.430047 1.615685 1.688109 1.617396 1.197689 1.535427 1.366879 1.327754 1.737671 1.327147 1.393550 1.285647 2.202057 2.008763 1.918493 2.211360 2.075266 2.084158 1.400315 1.821223 2.269061 2.151095 1.816517 1.707982 1.470956 1.359603 1.337349 1.389018 1.231756 1.342753 1.574014 1.121103 1.374145 1.313264 1.376673 1.294997 1.265684 1.338137 1.334871 1.599933 1.211498 1.284602 1.423916 1.454096 1.519988 1.717955 1.229493 1.520498 1.573130 1.371641 1.590588 1.703954 1.635949 1.218514 1.469666 1.516176 1.657788 1.281951 1.456615 1.534694 1.780674 1.713385 1.552110 1.462845 1.874689 1.614173 1.662699 1.610797 1.644535 1.591516 1.860251 2.088942 1.860517 1.765555 2.317325 1.995494 1.531340 2.217482 1.810037 2.583036 2.114371 2.381255 2.120097 2.780301 2.233831 2.396002 2.366962 2.376736 2.476953 2.720716 2.500960 2.196384 2.222598 2.433019 1.980884 2.045864 2.013156 1.994097 2.723079 2.183403 2.365702 2.206255 2.331065 2.284679 2.336232 2.268408 2.188805 2.314687 2.252437 2.503778 2.534386 2.564195 2.588225 2.447800 2.630977 2.579712 2.532130 2.816753 2.901934 2.588846 2.860821 2.883144 2.795287 2.943870 2.953983 2.918603 3.034443 2.764031 2.928484 2.955374 2.825915 3.008948 2.855449 2.877543 2.860015 2.883723 2.760447 2.843295 2.665549 2.731649 2.851716 2.810727 2.853581 2.851154 2.686624 2.793612 2.892441 2.717418 2.738695 3.084347 3.069102 3.121107 3.501619 3.793179 3.439505 3.770570 4.893521 5.208657 5.265558 57.411498 57.406381 57.403115 57.404882 57.409767 57.401038 57.398642 57.396959 57.390519 57.389544 57.373031 57.385309 80.071990 80.071983 80.072838 80.072847 105.851332 105.840128 105.841072 9.085103268083D+02 PT7471.600S 2017-10-24T21:55:34.000+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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.255497 -0.448725 -0.191124 -0.383874 -0.523440 -0.421952 -0.113903 -0.439910 -0.006243 -0.173392 -0.268210 -0.727205 -0.761497 0.201459 -0.551134 0.166562 0.441727 -0.474576 -0.244767 0.223673 0.219439 0.194398 0.280691 0.233382 0.339256 0.220561 0.224426 0.241014 0.214490 0.249290 0.221830 0.222798 0.257293 0.268842 0.278710 0.331146 0.271846 0.405775 0.276840 0.00000 -13.99298 -13.99118 -10.04288 -10.00858 -9.96506 -9.95823 -9.95562 -9.94573 -9.92193 -9.91716 -9.91519 -9.91389 -9.89260 -9.88351 -1.01750 -0.95826 -0.94087 -0.93646 -0.86211 -0.82402 -0.80144 -0.74481 -0.72110 -0.69850 -0.65781 -0.62373 -0.61890 -0.59802 -0.56307 -0.55879 -0.54723 -0.53669 -0.51147 -0.49469 -0.48364 -0.47191 -0.43923 -0.43374 -0.42364 -0.41548 -0.41266 -0.40369 -0.39328 -0.38949 -0.38417 -0.37652 -0.37276 -0.37001 -0.36742 -0.36055 -0.35257 -0.34411 -0.33365 -0.32868 -0.32670 -0.32265 -0.29656 -0.29339 -0.28162 -0.27980 -0.25755 -0.25007 -0.22765 -0.22231 -0.22149 -0.20821 -0.19193 -0.06181 -0.04292 -0.02345 0.00682 0.03564 0.05723 0.06213 0.07261 0.07829 0.09426 0.10035 0.10477 0.11358 0.11523 0.11694 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1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13249 0.85921 0.96718 0.86585 1.22384 1.12011 1.03970 0.44384 0.41681 0.23775 1.13230 0.85944 0.94410 0.90081 1.19013 1.19476 1.07511 0.43571 0.41327 0.30224 1.13254 0.85912 0.97686 0.85989 1.03944 1.13231 1.20225 0.38046 0.26848 0.37067 1.15919 0.83105 0.82628 0.73564 1.03340 1.06875 1.00182 0.20430 0.34112 0.16691 1.15933 0.83112 0.83591 0.77553 1.09287 0.92533 1.05399 0.36467 0.19848 0.30757 1.15921 0.83102 0.83660 0.74661 1.10350 0.99349 1.01143 0.43746 0.09755 0.19380 1.15985 0.83037 0.88748 0.77323 0.87662 1.04531 0.97628 0.32792 0.20066 0.05906 1.17432 0.81416 0.72467 0.65760 0.82813 0.92718 0.89440 0.05377 0.20516 0.14230 1.17436 0.81419 0.72495 0.54853 0.88866 0.86546 0.84528 0.10861 0.02505 0.01745 1.17432 0.81406 0.73051 0.62136 0.88114 0.79329 0.93714 0.03882 0.03751 0.12572 1.17439 0.81407 0.73157 0.59570 0.87811 0.80545 0.89668 0.15802 0.05019 0.16410 1.17425 0.81432 0.72368 0.70554 0.92297 0.86639 0.91791 0.22998 0.13069 0.21979 1.17425 0.81432 0.72264 0.71030 0.91344 0.90484 0.88728 0.22616 0.20673 0.17684 1.17459 0.81394 0.79184 0.26565 0.82930 0.77269 0.86504 0.07797 0.14340 0.04136 1.17426 0.81416 0.72420 0.65422 0.87216 0.85520 0.95160 0.12935 0.07399 0.28128 1.17469 0.81385 0.80938 0.25284 0.72717 0.91111 0.77635 0.16875 0.10741 0.08266 1.17437 0.81412 0.75677 0.32694 0.84878 0.89686 0.82399 0.22014 -0.15297 -0.14636 1.17434 0.81419 0.75266 0.55740 0.82923 0.82569 0.95533 0.24867 0.09134 0.22241 1.17437 0.81422 0.77277 0.43909 0.83321 0.85868 0.88870 0.21912 0.11458 0.13154 0.51169 0.26878 0.51148 0.26848 0.51692 0.28939 0.50333 0.21848 0.51835 0.24950 0.49249 0.17125 0.51074 0.27804 0.51098 0.27268 0.51245 0.24583 0.51152 0.27591 0.51145 0.26405 0.51060 0.26923 0.50895 0.26779 0.50973 0.23281 0.50174 0.22290 0.49734 0.21695 0.48076 0.17448 0.51554 0.21905 0.45273 0.13879 0.50957 0.21053 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306788 -0.447871 -0.222019 -0.368460 -0.544800 -0.410694 -0.136766 -0.421692 -0.012555 -0.153867 -0.268276 -0.705533 -0.736803 0.224209 -0.530407 0.175789 0.437349 -0.471266 -0.246281 0.219528 0.220045 0.193694 0.278192 0.232155 0.336264 0.211221 0.216348 0.241716 0.212568 0.224501 0.220170 0.223255 0.257459 0.275367 0.285711 0.344756 0.265409 0.408478 0.279896 0.00000 8.04965758e-01 1.43542231e+00 2.55906404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0460 3.6485 0.6504 4.2333 -110.3859 -120.4922 -116.9389 1.8426 6.0842 3.1974 5.5531 -4.5532 -0.9999 1.8426 6.0842 3.1974 18.0489 2.3815 7.2875 11.6133 -2.2411 -22.6934 -9.8669 -10.1714 -15.6834 -14.1818 -3885.9095 -2001.8647 -813.1971 144.5672 25.2421 241.8297 20.0617 -46.5404 100.2651 -1094.8783 -746.5411 -494.7333 38.5823 78.5343 49.9652 0 -912.8187431 6.949E-9 6.664E-5 4.1285946,-3.3851922,-0.7434024,1.3699229,4.5234758,2.377166 C01 [X(C12H20N4O3)] 0.8049658 1.4354223 0.2559064 @ -0.000023159 0.000029854 0.000055697 0.000234573 0.000057068 -0.000095512 0.000032891 0.000028275 -0.000085217 -0.000053327 0.000002948 0.000107028 -0.000075452 -0.000027634 0.000096119 0.000103110 -0.000000970 0.000087043 -0.000239446 -0.000077276 -0.000039947 -0.000016965 0.000015064 -0.000014918 0.000076903 0.000058231 -0.000076601 -0.000003237 -0.000088073 -0.000064497 0.000130520 -0.000032824 -0.000000358 -0.000024439 -0.000008698 0.000028926 0.000018913 0.000002838 0.000031713 0.000019635 0.000052771 -0.000157592 -0.000083042 0.000026032 -0.000003099 -0.000052553 0.000030664 0.000179673 -0.000252307 -0.000059233 0.000012392 0.000284842 0.000089154 -0.000069028 0.000009281 0.000019287 -0.000056769 0.000011368 -0.000028258 0.000007404 -0.000003320 -0.000009484 -0.000000373 0.000000539 -0.000017014 0.000027442 -0.000005270 0.000023394 0.000031604 -0.000030316 -0.000005535 -0.000000052 0.000012216 -0.000032118 -0.000033240 -0.000004575 0.000000213 0.000003610 0.000002121 -0.000022368 -0.000003850 -0.000016054 -0.000014619 -0.000015418 0.000003486 -0.000008552 0.000011628 -0.000010649 -0.000013304 0.000008739 0.000003901 -0.000011924 0.000019187 0.000018740 0.000022156 0.000025555 -0.000016372 0.000018876 -0.000019250 0.000067068 0.000035933 -0.000019373 0.000015997 0.000006251 -0.000045183 -0.000007247 -0.000013719 0.000021231 -0.000002520 -0.000003794 0.000003457 -0.000128656 -0.000032149 0.000037343 0.000002803 -0.000011463 0.000004484 248.15339999999986 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189008 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19312.inp" -scrdir="/scratch/" chk=000189008-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 000189008 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000948 0.000136 0.103257 0.027678 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.242597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.7156496164 230 536 230 72 72 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 39 39 39 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 0 248.15339999999986 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266998 0.000000 4.348523 2.331425 0.000000 2.339462 2.662594 3.601820 0.000000 3.034764 5.711162 6.789232 3.574338 0.000000 3.021192 3.494738 3.890427 3.619498 4.565210 0.000000 4.917958 2.956011 3.991182 4.492435 6.019384 2.256536 0.000000 4.125226 3.407239 3.328319 2.550319 5.868371 5.538382 6.094043 0.000000 5.393834 3.557069 4.036621 3.368542 6.657599 6.415890 6.487257 1.558537 0.000000 2.882165 2.430807 2.475111 1.474550 4.921074 3.982079 4.720619 1.559136 2.709766 0.000000 2.460009 4.292408 5.527108 2.484354 1.471763 3.391971 4.634354 4.993289 5.713654 3.862004 0.000000 6.284745 3.468950 3.707221 4.320747 7.799510 6.708111 6.366598 2.596064 1.549311 3.415877 6.679183 0.000000 5.497842 3.535142 4.819686 3.210207 6.051246 6.371380 6.278449 2.610464 1.549473 3.233545 5.127568 2.551446 0.000000 1.277317 3.562921 4.293397 1.379790 2.526539 3.049341 4.502733 3.718591 4.714942 2.497132 1.549190 5.665585 4.524542 0.000000 3.028983 4.506705 5.695009 3.502753 2.472158 2.544462 3.798048 6.022680 6.753551 4.657802 1.569527 7.471474 6.219859 2.524336 0.000000 3.714377 1.393847 1.248969 2.473046 5.807880 3.549888 3.693825 2.608165 3.253151 1.542399 4.515633 3.256150 3.767207 3.355044 4.869747 0.000000 3.313119 3.548736 4.687859 3.467383 3.824595 1.406890 2.313646 5.756416 6.424769 4.276955 2.583527 6.846906 6.041435 2.868455 1.504890 4.017193 0.000000 4.494167 3.212631 4.715654 4.046490 4.920297 2.219404 1.409521 6.090505 6.469420 4.709693 3.584830 6.637910 5.986926 3.869829 2.669161 4.077752 1.399106 0.000000 4.141736 3.141435 3.416909 4.240188 5.803870 1.384819 1.353457 5.758059 6.452745 4.281252 4.503131 6.418897 6.496918 4.065361 3.696720 3.344307 2.263651 2.194840 0.000000 4.001348 4.254393 4.269964 2.675182 5.482088 5.960596 6.784487 1.108001 2.185559 2.136376 4.863474 3.518235 2.924563 3.641575 6.087287 3.508296 6.089605 6.601911 6.401038 0.000000 4.619997 3.950292 3.184496 3.441113 6.730435 5.971346 6.555842 1.107743 2.170923 2.156173 5.868138 2.721611 3.535670 4.471296 6.790664 2.884396 6.410729 6.748185 6.078933 1.778125 0.000000 6.096861 4.665837 4.950424 4.205683 7.277411 7.418387 7.590393 2.123724 1.111262 3.562713 6.490854 2.150128 2.153194 5.486688 7.650450 4.270299 7.433668 7.543182 7.513248 2.350032 2.476059 0.000000 2.378403 3.245978 2.609649 2.064589 4.952313 3.888960 5.057662 2.155146 3.586626 1.106066 4.055911 4.266682 4.261422 2.524379 4.762052 2.116193 4.446746 5.110573 4.331887 2.456270 2.353930 4.278723 0.000000 3.347938 4.088047 5.710754 2.533989 2.099429 3.971138 4.701037 4.942639 5.363878 3.987850 1.107149 6.321027 4.516271 2.186625 2.190643 4.575461 2.957582 3.565607 4.857473 4.861104 5.929104 6.145127 4.455803 0.000000 3.227849 2.493984 4.033670 1.021645 3.748131 4.010896 4.437376 2.909968 3.240332 2.137815 2.585389 4.156165 2.644758 2.066403 3.603163 2.798161 3.556569 3.858205 4.495876 3.105931 3.921298 4.125707 2.978399 2.187590 0.000000 7.271496 4.251666 4.727156 5.185738 8.543055 7.630341 7.090684 3.542446 2.192835 4.438492 7.442094 1.106045 2.796084 6.557394 8.261047 4.267092 7.655481 7.326122 7.292404 4.330983 3.710089 2.460284 5.334845 6.956715 4.864056 0.000000 6.560834 4.048218 3.613049 4.867636 8.408178 7.054193 6.836989 2.799310 2.206056 3.702887 7.313347 1.105508 3.521609 6.138418 8.070325 3.504670 7.391746 7.257338 6.717656 3.731044 2.464289 2.521359 4.326373 7.088104 4.902663 1.787717 0.000000 6.030658 2.608233 3.094650 4.089028 7.567042 5.981932 5.398160 2.958614 2.212578 3.253946 6.316257 1.103618 2.822208 5.379433 6.908732 2.647145 6.122518 5.769147 5.547076 3.988524 3.174365 3.091059 4.154992 5.958334 3.867904 1.779441 1.787935 0.000000 5.173163 4.114427 5.393560 3.017241 5.359906 6.456329 6.658094 2.812930 2.212046 3.383229 4.652821 3.525610 1.106690 4.170453 5.933305 4.267753 6.025422 6.169109 6.807821 2.705844 3.845452 2.547822 4.292044 4.040506 2.485328 3.823126 4.386878 3.838104 0.000000 5.223501 2.697602 4.402530 2.889321 5.734083 5.617382 5.298289 2.989934 2.204473 3.084146 4.630704 2.782725 1.106847 4.164167 5.523083 3.281117 5.205067 4.997668 5.655294 3.488493 3.926190 3.086659 4.181035 3.960484 2.132293 3.111203 3.811729 2.600014 1.805084 0.000000 6.593661 4.333369 5.673371 4.294317 6.954469 7.349128 7.038634 3.549549 2.192485 4.303437 6.069583 2.815176 1.105472 5.588201 7.141957 4.692838 6.951130 6.757656 7.385710 3.842741 4.348288 2.447397 5.332887 5.348380 3.645332 2.606222 3.824649 3.191849 1.785331 1.775892 0.000000 2.932688 5.290761 6.119464 4.103160 2.561564 2.716030 4.410077 6.538420 7.451531 5.142863 2.169149 8.207857 7.057195 2.885120 1.106968 5.433110 2.150258 3.464851 4.028240 6.523207 7.211436 8.305264 5.011887 3.063388 4.414506 9.065923 8.709280 7.681921 6.718286 6.438415 8.030969 0.000000 4.079827 5.158073 6.601758 4.311054 2.771001 3.414438 4.224442 6.852229 7.423572 5.560606 2.172076 8.137396 6.695532 3.457542 1.102252 5.726248 2.157060 2.908204 4.402608 6.900567 7.691426 8.316554 5.774578 2.407322 4.197989 8.836180 8.827308 7.547499 6.376837 5.946483 7.519987 1.777001 0.000000 3.505966 6.034239 7.145482 3.689557 1.025859 5.385254 6.739508 5.726253 6.428280 5.031563 2.108709 7.700378 5.761090 2.907412 3.392685 6.098944 4.656648 5.653014 6.565064 5.189946 6.633256 6.920041 5.130866 2.377132 3.789758 8.379385 8.333545 7.599729 4.930211 5.605827 6.603621 3.577106 3.632868 0.000000 2.768237 6.150542 6.911403 3.967622 1.027840 4.554682 6.308328 6.152102 7.131340 5.147239 2.085721 8.263881 6.713131 2.723780 2.752312 6.058992 4.066479 5.324054 5.886727 5.729631 6.896400 7.728840 4.953220 2.975875 4.363784 9.086752 8.764489 8.043486 6.042130 6.435964 7.676883 2.417253 3.221755 1.695772 0.000000 2.429632 4.035768 3.995648 3.652177 4.417922 1.023194 3.238836 5.460058 6.543983 3.920715 3.454691 6.951288 6.645369 2.875151 2.805590 3.752795 2.153018 3.203793 2.162429 5.766767 5.803613 7.468863 3.553309 4.245097 4.266221 7.942499 7.193110 6.341689 6.639704 6.027109 7.685219 2.638032 3.809167 5.228920 4.196745 0.000000 5.294650 3.681143 5.508443 4.563588 5.204892 3.285467 2.178250 6.608815 6.773818 5.357255 3.937774 6.936193 6.068661 4.493067 3.118257 4.768106 2.240951 1.087772 3.226375 7.100724 7.358685 7.833281 5.900221 3.645327 4.144590 7.490721 7.673100 6.062893 6.245955 5.024616 6.709532 4.040032 2.992402 5.863547 5.761703 4.243623 0.000000 4.837765 1.001754 2.498817 3.536876 6.294516 3.389869 2.288315 4.331718 4.450651 3.305074 4.834585 4.116989 4.433404 4.234205 4.735499 2.007921 3.531105 2.903518 2.668627 5.216665 4.753657 5.555319 3.969811 4.667950 3.377252 4.826160 4.615904 3.116619 5.063719 3.528967 5.133124 5.499487 5.323042 6.728741 6.702288 4.081071 3.384747 0.000000 4.617828 3.570193 3.149396 4.836471 6.662516 2.182307 2.172785 5.962503 6.719926 4.561823 5.399973 6.526680 6.989271 4.742293 4.674132 3.479130 3.304578 3.252763 1.087057 6.679412 6.087616 7.749184 4.473442 5.808356 5.201620 7.435633 6.655513 5.662788 7.383640 6.217468 7.874385 4.878952 5.440328 7.401735 6.651656 2.606672 4.244496 3.030778 0.000000 C12H20N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:12,13,8,15,18,19,9,17,11,10,14,16,5,7,6,4,1,2,3/E:(1,2)/CRV:5.3,6.3,8.3,11.3,12.3,14.2,17.1,19.1/rA:39O1OO1NNNN2CCCCCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s4s8;s5;s9;s9;s1s4s11;s11;s2s3s10;s6s15;s7s17;s6s7;s8;s8;s9;s10;s11;s4;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;s6;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5125005 0.2997223 0.2343056 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= 11935 NPrTT= 60490 LenC2= 10911 LenP2D= 35290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.72D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -912.374550906927 -912.506777815162 -0.132226908235 -912.579886904748 -0.073109089586 -911.880088431695 0.699798473053 -912.766281422452 -0.886192990757 -912.812278263840 -0.045996841389 -912.818180160316 -0.005901896476 -912.818533399512 -0.000353239196 -912.818567377002 -0.000033977490 -912.818574882852 -0.000007505850 -912.818654498228 -0.000079615375 -912.818655546012 -0.000001047784 -912.818655178050 0.000000367962 -912.818655740068 -0.000000562018 -912.818655769547 -0.000000029479 -912.818655771164 -0.000000001617 -912.818655771283 -0.000000000119 -912.818655771377 -0.000000000095 -912.818655771340 0.000000000037 -912.818655771 19 9.085107976054e+02 -5.282089570296e+03 1.885044467303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037401. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.18D+02 5.44D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 9.26D+01 2.01D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.04D-01 3.99D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.49D-04 6.79D-04. 68 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.77D-08 9.72D-06. 4 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.77D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.68D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.274 -13.856 165.155 -0.611 3.830 146.100 243.711 -35.819 283.612 9.581 10.516 311.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.600S 2017-10-24T22:09:55.000+02:00 -18.80906 -18.77165 -18.74680 -14.05549 -14.04134 -13.99298 -13.99118 -10.04288 -10.00856 -9.96506 -9.95822 -9.95561 -9.94574 -9.92193 -9.91716 -9.91520 -9.91389 -9.89261 -9.88351 -1.01750 -0.95825 -0.94087 -0.93646 -0.86210 -0.82402 -0.80144 -0.74481 -0.72110 -0.69849 -0.65781 -0.62373 -0.61890 -0.59801 -0.56307 -0.55879 -0.54723 -0.53669 -0.51147 -0.49469 -0.48363 -0.47191 -0.43922 -0.43374 -0.42364 -0.41548 -0.41266 -0.40369 -0.39328 -0.38949 -0.38417 -0.37652 -0.37275 -0.37001 -0.36742 -0.36055 -0.35257 -0.34411 -0.33364 -0.32868 -0.32669 -0.32265 -0.29656 -0.29339 -0.28162 -0.27980 -0.25755 -0.25007 -0.22763 -0.22230 -0.22148 -0.20822 -0.19193 -0.06180 -0.04291 -0.02344 0.00682 0.03566 0.05724 0.06215 0.07261 0.07828 0.09427 0.10033 0.10477 0.11359 0.11523 0.11694 0.12496 0.12791 0.12838 0.13925 0.14395 0.14543 0.14815 0.14958 0.16101 0.16359 0.16644 0.17202 0.17711 0.18422 0.18945 0.19406 0.19833 0.20405 0.21102 0.22111 0.22844 0.23404 0.23843 0.25064 0.25582 0.26648 0.27862 0.28218 0.28692 0.30087 0.30268 0.31344 0.31970 0.32791 0.33586 0.33702 0.34460 0.34771 0.35979 0.36657 0.37599 0.38059 0.38501 0.39449 0.40105 0.40844 0.42684 0.43329 0.43823 0.44558 0.45729 0.46252 0.46860 0.47980 0.48338 0.48931 0.49312 0.49745 0.51038 0.52061 0.52901 0.55431 0.56306 0.58025 0.59234 0.60649 0.61204 0.62057 0.64665 0.65747 0.66851 0.68382 0.71051 0.71322 0.74569 0.76300 0.78102 0.78301 0.80042 0.81030 0.83318 0.84866 0.86386 0.87600 0.88114 0.89768 0.90636 0.91000 0.91819 0.93355 0.94359 0.95877 0.97312 0.99170 0.99320 1.00535 1.02425 1.03246 1.05365 1.06281 1.06575 1.09576 1.12385 1.12468 1.12906 1.13529 1.15204 1.15913 1.19965 1.20613 1.22710 1.22926 1.25854 1.29631 1.35452 1.36402 1.39047 1.43210 1.47265 1.48879 1.52646 1.69964 1.74622 1.76937 22.36410 22.40496 22.49335 22.50321 22.51703 22.58335 22.59423 22.62699 22.64052 22.65853 22.66676 22.67499 31.46155 31.47821 31.50205 31.50933 41.48765 41.55534 41.58034 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306917 -0.447881 -0.221946 -0.368521 -0.544818 -0.410656 -0.136785 -0.421467 -0.012909 -0.153734 -0.267967 -0.705509 -0.736743 0.224545 -0.530516 0.175655 0.437106 -0.471133 -0.246232 0.219469 0.220042 0.193768 0.278046 0.232067 0.336180 0.211226 0.216352 0.241762 0.212562 0.224504 0.220182 0.223240 0.257472 0.275363 0.285713 0.344724 0.265358 0.408487 0.279912 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 O O O N N N N C C C C C C C C C C C C -0.306917 -0.039394 -0.221946 -0.032341 0.016258 -0.065932 -0.136785 0.018044 0.180858 0.124312 -0.035900 -0.036170 -0.079494 0.224545 -0.049804 0.175655 0.437106 -0.205775 0.033680 0.00000 5.02960207e-01 1.53343778e+00 4.11655741e-01 1.65274071e+02 -1.38560568e+01 1.65155177e+02 -6.11072338e-01 3.82992799e+00 1.46099831e+02 -13.5719 -5.6668 -0.0004 0.0002 0.0003 5.9159 34.5083 46.1889 53.9572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2770 46.0071 53.9188 67.4271 74.2760 78.9494 93.5982 97.6332 118.5991 160.0915 178.5799 183.0871 197.6982 234.3607 240.8376 269.9982 290.5123 305.1663 314.1358 320.2076 327.9672 368.4844 371.9995 404.3242 416.2541 503.4690 550.1456 572.0121 606.3569 615.2532 644.3990 654.0510 659.3002 679.0755 690.5810 706.2784 730.1997 749.4230 759.7416 782.4676 799.4982 827.7113 858.0545 890.8908 901.3970 917.6013 923.6460 931.5717 960.5408 983.4609 1005.0433 1018.6876 1059.3329 1075.5600 1089.8899 1095.3542 1118.6149 1124.8973 1134.2899 1145.6585 1199.0475 1208.8208 1216.4574 1228.6225 1243.0273 1249.6846 1262.5010 1291.9255 1305.2809 1306.8685 1320.1398 1336.4397 1341.3270 1348.5172 1361.4467 1365.1339 1374.6741 1376.9689 1399.1553 1434.6221 1448.9489 1449.4347 1466.3980 1476.5746 1485.5569 1489.7282 1511.6907 1564.1497 1600.1065 1646.0259 1651.0502 2954.7909 2966.7287 2981.8309 2987.6144 2999.0558 3008.7439 3033.4652 3042.4695 3062.8142 3066.0208 3071.6487 3086.8990 3091.3466 3227.0821 3246.3791 3395.5339 3434.9744 3538.4489 3552.2912 3561.7878 4.4714 6.1000 4.1154 4.4517 3.5340 5.7616 4.2255 6.0113 4.9038 4.3549 3.7164 4.3131 4.4077 1.1680 2.2765 3.9130 1.5380 1.3676 2.7916 2.1742 2.1335 2.2437 3.3840 2.6881 3.6522 2.5497 2.3622 1.9610 2.5920 1.6441 3.4692 2.2474 3.4162 2.0176 1.2920 3.9151 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