Gaussian 09 GINC-KIMIK2030 CBGUSER 000248114 EM64L-G09RevD.01 27-Jan-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 322.2168999999998 0 1 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24820.inp" -scrdir="/scratch/" chk=000248114.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248114 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 12 13 11 13 15 12 13 16 10 14 26 11 14 9 14 33 17 24 25 23 11 12 27 28 29 30 31 32 19 20 21 22 23 21 34 22 35 36 37 38 39 40 41 42 43 44 1.2138 1.2167 1.3904 1.4336 1.4829 1.4439 1.4242 1.4895 1.4094 1.3908 1.0081 1.3904 1.3907 1.3898 1.4193 1.0365 1.416 1.4875 1.4875 1.3075 1.4232 1.4406 1.1072 1.1047 1.1045 1.1065 1.1045 1.1031 1.4192 1.4173 1.4086 1.4075 1.468 1.3881 1.0877 1.3892 1.088 1.0909 1.093 1.103 1.1016 1.1048 1.1029 1.1016 1.1027 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 11 13 12 12 13 10 10 14 11 9 9 14 17 17 24 7 5 5 11 3 3 6 1 1 4 2 2 3 5 5 6 3 3 3 27 27 28 4 4 4 30 30 31 8 8 19 21 21 22 17 17 21 17 17 22 18 18 19 18 18 20 9 9 18 8 8 8 39 39 40 8 8 8 42 42 43 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 15 15 13 16 16 14 26 26 14 14 33 33 24 25 25 23 11 12 12 6 10 10 4 10 10 3 4 4 6 7 7 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 22 23 23 21 34 34 22 35 35 19 36 36 20 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.8368 120.3591 119.8041 126.3655 117.9451 115.6867 106.1218 125.4589 128.3177 104.1327 112.959 119.5998 113.1373 117.4352 117.4374 112.1252 118.5061 106.2223 129.5687 124.2089 128.5102 120.5726 110.9161 119.962 128.3379 111.7 120.2256 122.4612 117.313 112.5956 124.4098 122.6326 110.0825 110.1974 110.2311 108.9483 108.9486 108.3926 109.7861 110.482 110.3806 109.0633 108.6505 108.4348 120.5564 120.7621 118.3958 118.6454 118.9419 122.4126 120.4767 120.2852 119.2315 120.5323 120.4173 119.0452 120.9903 119.8711 119.1384 120.955 119.5169 119.5279 119.7973 125.0465 115.1562 113.5152 109.7486 109.5326 108.5752 108.4869 106.7518 113.5496 109.5741 109.6924 108.5077 108.5479 106.7359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 11 11 15 15 11 11 11 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 26 26 10 10 26 26 14 14 11 11 14 33 9 9 33 33 24 24 25 25 17 17 17 25 25 25 17 17 17 24 24 24 7 7 5 5 12 12 5 5 11 11 8 8 20 20 8 8 19 19 22 22 23 23 21 21 23 23 21 21 22 22 17 17 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 11 11 14 14 9 9 14 14 14 14 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 23 23 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 6 10 6 10 2 4 2 4 27 28 29 27 28 29 1 10 1 10 2 3 2 3 30 31 32 30 31 32 11 12 11 12 6 7 6 7 3 10 5 7 23 23 5 6 5 6 19 20 19 20 39 40 41 39 40 41 42 43 44 42 43 44 18 38 3 6 3 6 1 4 1 4 21 34 21 34 22 35 22 35 19 36 19 36 20 37 20 37 9 38 9 38 18 36 18 36 18 37 18 37 -179.3323 0.2501 0.631 -179.7866 -179.6413 0.2238 0.3952 -179.7397 178.7604 58.5694 -61.0268 -1.2763 -121.4673 118.9365 -179.8654 0.0488 0.7665 -179.3193 179.4768 -0.3851 -1.1427 178.9955 -18.1728 -138.4978 101.5765 162.3918 42.0669 -77.8589 1.0093 -179.1011 177.5933 -2.5171 -0.6331 -173.863 -177.0866 9.6836 -179.692 0.6929 -0.0295 173.3387 -167.6655 -30.6578 -37.033 150.3926 -176.8844 10.5411 24.7152 -161.5221 163.1036 -23.1337 66.6989 -54.9912 -171.8825 -73.7899 164.52 47.6287 -66.3089 172.1921 55.3284 74.179 -47.3201 -164.1837 -175.2289 4.7291 179.2614 -1.0885 -0.6357 179.0144 0.4986 -179.4066 -179.6295 0.4653 173.1912 -5.8715 -0.7166 -179.7793 -173.222 5.9395 0.6727 179.8343 -0.3269 179.8285 179.6997 -0.1449 0.282 -179.8932 -179.7455 0.0793 -176.6016 3.4365 3.426 -176.536 0.5553 -179.599 179.6278 -0.5265 -0.4668 179.7084 -179.6398 0.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 12791 LenP2D= 39548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.43D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00460 0.00542 0.00592 0.00648 0.00829 0.00988 0.01018 0.01162 0.01266 0.01359 0.01431 0.01459 0.01499 0.01615 0.01643 0.01685 0.01703 0.01721 0.01771 0.01800 0.01863 0.01994 0.02014 0.02048 0.02087 0.02126 0.02133 0.02153 0.02962 0.03907 0.04390 0.04615 0.06970 0.06991 0.07169 0.07261 0.07331 0.07378 0.07570 0.07629 0.15335 0.15794 0.15940 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16014 0.16031 0.16070 0.16106 0.16170 0.16371 0.21995 0.22028 0.22169 0.22951 0.23559 0.23908 0.24228 0.24527 0.24801 0.24997 0.24999 0.25000 0.25000 0.25001 0.25008 0.25115 0.25266 0.26052 0.29326 0.31871 0.32907 0.32989 0.33011 0.33122 0.33171 0.33182 0.33192 0.33271 0.33337 0.33375 0.33380 0.33439 0.33507 0.33719 0.33821 0.34274 0.34469 0.34487 0.34730 0.35183 0.35759 0.36182 0.36365 0.37634 0.39086 0.39407 0.40335 0.41200 0.41258 0.41592 0.41911 0.42661 0.43748 0.44426 0.44795 0.44986 0.45790 0.46235 0.46288 0.46543 0.47379 0.47990 0.52150 0.65940 0.88149 0.97548 RFO step: Lambda=-1.40453135D-07. 1 2 3 0.00200289 0.00000233 0.00000000 0.00000156 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.40326 2.39242 2.61818 2.68179 2.78626 2.73808 2.68374 2.79668 2.66071 2.60475 1.92509 2.62653 2.58111 2.62145 2.60106 1.94232 2.63542 2.77650 2.77792 2.50026 2.65359 2.70400 2.07812 2.08453 2.08466 2.07883 2.08319 2.08355 2.70844 2.71585 2.69056 2.69538 2.75378 2.65134 2.06585 2.64389 2.06618 2.07470 2.06910 2.09479 2.09539 2.09541 2.08065 2.09479 2.08065 2.09492 2.08941 2.10509 2.08868 2.21708 2.05126 2.01484 1.85868 2.22937 2.19514 1.80078 2.06787 2.15758 2.05773 2.09541 2.09852 2.08925 2.04965 1.82987 2.28593 2.16738 2.20419 2.12031 1.95868 2.13062 2.21656 1.93600 2.12649 2.12052 2.03618 1.97677 2.14267 2.16374 1.87634 1.92130 1.92233 1.92449 1.92390 1.89565 1.86948 1.92222 1.92327 1.93120 1.92953 1.88850 2.11813 2.11429 2.05077 2.05120 2.08926 2.14273 2.10698 2.10076 2.07545 2.11329 2.09699 2.07291 2.12501 2.08283 2.07535 2.11913 2.07217 2.09188 2.13590 2.11286 2.03442 1.95007 1.94993 1.91049 1.88454 1.88326 1.88314 1.95100 1.90920 1.95084 1.88248 1.88508 1.88275 3.14138 0.00071 0.00046 -3.14020 3.14088 -0.00046 -0.00139 3.14046 3.13295 1.03622 -1.05363 -0.00797 -2.10469 2.08864 -3.14148 0.00057 -0.00013 -3.14126 -3.14155 -0.00021 0.00028 -3.14156 -0.01243 -2.11365 2.08737 3.12895 1.02774 -1.05444 0.00017 3.14136 3.14130 -0.00069 -0.00044 3.14074 -3.14158 -0.00040 -3.14112 -0.00039 0.00051 -3.14067 -3.13549 0.00193 0.00139 -3.14065 -3.13627 0.00487 0.00207 -3.14007 3.14132 -0.00082 1.05975 -1.05371 -3.13846 -2.07951 2.09021 0.00547 -1.05379 -3.13754 1.06166 2.08546 0.00172 -2.08227 -3.14004 0.00141 3.14092 0.00014 -0.00031 -3.14109 0.00065 -3.14143 -3.14141 -0.00031 3.14127 -0.00013 0.00021 -3.14119 3.14123 -0.00105 -0.00090 3.14001 -0.00113 -3.14138 3.13958 -0.00067 0.00044 -3.14080 -3.14025 0.00170 -3.13625 0.00548 0.00442 -3.13704 0.00082 3.14107 -3.14096 -0.00071 0.00058 -3.14138 -3.14034 0.00089 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00003 -0.00002 0.00002 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00017 -0.00015 -0.00060 0.00012 -0.00041 0.00031 0.00136 0.00143 0.00141 0.00118 0.00125 0.00124 0.00002 -0.00041 0.00039 -0.00003 0.00027 -0.00009 -0.00010 -0.00046 0.00031 0.00043 -0.00043 -0.00007 0.00001 0.00217 0.00106 0.00067 -0.00097 -0.00136 -0.00069 -0.00040 0.00086 0.00114 0.00029 0.00036 0.00027 -0.00125 -0.00118 -0.00127 -0.00065 -0.00067 -0.00074 0.00089 0.00087 0.00081 -0.00115 0.00070 -0.00017 -0.00029 0.00022 0.00010 -0.00006 0.00028 -0.00055 -0.00022 0.00002 -0.00022 -0.00026 -0.00050 -0.00005 0.00009 0.00023 0.00037 0.00016 0.00013 -0.00004 -0.00007 -0.00019 -0.00004 0.00002 0.00017 0.00300 0.00123 0.00279 0.00102 0.00006 0.00010 0.00030 0.00034 -0.00001 -0.00016 -0.00014 -0.00030 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00010 -0.00005 -0.00002 -0.00011 0.00000 0.00004 -0.00004 -0.00010 -0.00005 -0.00004 0.00004 -0.00007 0.00010 0.00003 -0.00005 0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00000 0.00002 0.00004 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00003 0.00007 -0.00009 0.00002 0.00002 0.00005 -0.00007 0.00006 0.00014 -0.00020 0.00003 0.00000 0.00008 -0.00008 0.00005 -0.00016 0.00012 -0.00003 -0.00005 0.00005 0.00000 0.00009 -0.00009 0.00000 0.00015 -0.00018 0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00006 0.00011 -0.00003 0.00000 -0.00006 0.00004 0.00000 0.00005 -0.00007 0.00003 -0.00007 0.00000 0.00006 0.00004 0.00015 -0.00020 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00010 0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00005 0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00010 -0.00012 0.00018 -0.00004 0.00047 -0.00005 0.00039 -0.00013 0.00026 0.00024 0.00021 0.00034 0.00032 0.00029 0.00048 -0.00002 0.00035 -0.00015 -0.00040 0.00012 -0.00027 0.00025 0.00061 0.00063 0.00060 0.00049 0.00051 0.00049 -0.00014 -0.00057 0.00058 0.00015 0.00060 -0.00005 -0.00010 -0.00075 0.00047 0.00068 -0.00078 -0.00012 -0.00010 0.00230 0.00114 0.00042 -0.00112 -0.00184 -0.00021 -0.00003 0.00043 0.00061 0.00058 0.00061 0.00062 -0.00005 -0.00002 -0.00001 -0.00098 -0.00107 -0.00106 -0.00035 -0.00043 -0.00042 -0.00125 0.00063 -0.00015 -0.00034 0.00025 0.00005 -0.00018 0.00034 -0.00069 -0.00016 -0.00017 -0.00046 -0.00035 -0.00064 0.00015 0.00033 0.00032 0.00051 0.00022 0.00020 -0.00001 -0.00003 -0.00024 -0.00012 0.00000 0.00012 0.00291 0.00111 0.00266 0.00087 0.00008 0.00009 0.00036 0.00038 -0.00003 -0.00015 -0.00021 -0.00033 2.40326 2.39244 2.61822 2.68178 2.78627 2.73798 2.68368 2.79666 2.66060 2.60475 1.92513 2.62649 2.58101 2.62140 2.60102 1.94236 2.63535 2.77660 2.77796 2.50020 2.65361 2.70405 2.07810 2.08453 2.08465 2.07882 2.08317 2.08355 2.70846 2.71583 2.69058 2.69541 2.75382 2.65136 2.06585 2.64391 2.06622 2.07472 2.06911 2.09479 2.09540 2.09540 2.08062 2.09480 2.08063 2.09495 2.08948 2.10500 2.08871 2.21710 2.05131 2.01477 1.85875 2.22950 2.19493 1.80080 2.06787 2.15766 2.05765 2.09546 2.09836 2.08937 2.04962 1.82982 2.28598 2.16738 2.20428 2.12022 1.95868 2.13077 2.21638 1.93603 2.12649 2.12054 2.03615 1.97673 2.14261 2.16385 1.87630 1.92131 1.92227 1.92453 1.92391 1.89570 1.86941 1.92225 1.92321 1.93120 1.92959 1.88854 2.11829 2.11409 2.05081 2.05120 2.08924 2.14274 2.10694 2.10076 2.07549 2.11328 2.09688 2.07302 2.12502 2.08283 2.07533 2.11912 2.07218 2.09188 2.13591 2.11286 2.03441 1.95004 1.94991 1.91049 1.88454 1.88331 1.88314 1.95104 1.90923 1.95078 1.88251 1.88503 1.88275 3.14147 0.00059 0.00064 -3.14024 3.14135 -0.00051 -0.00099 3.14033 3.13321 1.03646 -1.05342 -0.00762 -2.10438 2.08893 -3.14101 0.00055 0.00022 -3.14141 3.14124 -0.00008 0.00001 -3.14131 -0.01182 -2.11302 2.08797 3.12944 1.02825 -1.05395 0.00003 3.14079 -3.14130 -0.00055 0.00016 3.14069 3.14150 -0.00116 -3.14065 0.00029 -0.00027 -3.14079 -3.13559 0.00423 0.00254 -3.14023 -3.13739 0.00303 0.00186 -3.14010 -3.14144 -0.00022 1.06033 -1.05310 -3.13783 -2.07957 2.09019 0.00546 -1.05477 -3.13861 1.06061 2.08512 0.00128 -2.08269 -3.14129 0.00204 3.14077 -0.00020 -0.00006 -3.14103 0.00046 -3.14109 3.14108 -0.00047 3.14110 -0.00060 -0.00014 3.14135 3.14137 -0.00072 -0.00057 3.14052 -0.00092 -3.14118 3.13957 -0.00069 0.00020 -3.14092 -3.14025 0.00182 -3.13335 0.00659 0.00708 -3.13617 0.00090 3.14116 -3.14059 -0.00033 0.00055 -3.14153 -3.14055 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.009531 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 12 13 11 13 15 12 13 16 10 14 26 11 14 9 14 33 17 24 25 23 11 12 27 28 29 30 31 32 19 20 21 22 23 21 34 22 35 36 37 38 39 40 41 42 43 44 1.2717 1.266 1.3855 1.4191 1.4744 1.4489 1.4202 1.4799 1.408 1.3784 1.0187 1.3899 1.3659 1.3872 1.3764 1.0278 1.3946 1.4693 1.47 1.3231 1.4042 1.4309 1.0997 1.1031 1.1032 1.1001 1.1024 1.1026 1.4332 1.4372 1.4238 1.4263 1.4572 1.403 1.0932 1.3991 1.0934 1.0979 1.0949 1.1085 1.1088 1.1088 1.101 1.1085 1.101 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 11 13 12 12 13 10 10 14 11 9 9 14 17 17 24 7 5 5 11 3 3 6 1 1 4 2 2 3 5 5 6 3 3 3 27 27 28 4 4 4 30 30 31 8 8 19 21 21 22 17 17 21 17 17 22 18 18 19 18 18 20 9 9 18 8 8 8 39 39 40 8 8 8 42 42 43 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 15 15 13 16 16 14 26 26 14 14 33 33 24 25 25 23 11 12 12 6 10 10 4 10 10 3 4 4 6 7 7 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 22 23 23 21 34 34 22 35 35 19 36 36 20 37 37 18 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.7143 120.6129 119.6728 127.0295 117.5286 115.4419 106.4947 127.7333 125.772 103.177 118.48 123.6202 117.8994 120.0579 120.2366 119.7054 117.436 104.8438 130.9743 124.1819 126.291 121.485 112.2239 122.0758 126.9993 110.9249 121.8389 121.4967 116.6644 113.2606 122.7661 123.9732 107.5061 110.0827 110.1414 110.2653 110.2316 108.6128 107.1135 110.1353 110.1955 110.6494 110.5537 108.2028 121.36 121.1398 117.5002 117.525 119.7056 122.7694 120.7209 120.3647 118.9145 121.0827 120.1486 118.7687 121.7539 119.3372 118.9088 121.4172 118.7268 119.8559 122.378 121.0582 116.5638 111.7308 111.7225 109.4633 107.9761 107.9027 107.8957 111.7838 109.3894 111.7747 107.858 108.0071 107.8734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 15 15 11 11 15 15 11 11 11 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 26 26 10 10 26 26 14 14 11 11 14 33 9 9 33 33 24 24 25 25 17 17 17 25 25 25 17 17 17 24 24 24 7 7 5 5 12 12 5 5 11 11 8 8 20 20 8 8 19 19 22 22 23 23 21 21 23 23 21 21 22 22 17 17 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 10 10 10 10 14 14 14 14 11 11 14 14 9 9 14 14 14 14 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 23 23 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 6 10 6 10 2 4 2 4 27 28 29 27 28 29 1 10 1 10 2 3 2 3 30 31 32 30 31 32 11 12 11 12 6 7 6 7 3 10 5 7 23 23 5 6 5 6 19 20 19 20 39 40 41 39 40 41 42 43 44 42 43 44 18 38 3 6 3 6 1 4 1 4 21 34 21 34 22 35 22 35 19 36 19 36 20 37 20 37 9 38 9 38 18 36 18 36 18 37 18 179.9876 0.0409 0.0265 -179.9202 179.9592 -0.0265 -0.0794 179.935 179.5047 59.3711 -60.3686 -0.4564 -120.59 119.6702 -179.9938 0.0325 -0.0075 -179.9812 180.0025 -0.0118 0.0159 -179.9984 -0.7122 -121.103 119.5973 179.2757 58.8849 -60.4148 0.0098 179.9869 -180.0167 -0.0396 -0.0254 179.9511 180.0005 -0.023 -179.9732 -0.0223 0.0292 -179.947 -179.6505 0.1108 0.0799 -179.9462 -179.6952 0.2788 0.1188 -179.9128 -180.0156 -0.0472 60.7189 -60.3733 -179.8202 -119.1474 119.7604 0.3135 -60.3778 -179.7677 60.8289 119.4882 0.0983 -119.3051 -179.911 0.081 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2168999999998 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0.76433 0.20054 0.21205 0.08577 1.17424 0.81438 0.73383 0.69982 0.89035 0.93842 0.85740 0.14943 0.20381 0.14057 1.17442 0.81405 0.77004 0.30959 0.86735 0.80938 0.89294 -0.13953 0.15918 -0.13795 1.17430 0.81401 0.75505 0.39012 0.90614 0.82739 0.89945 -0.16494 0.13960 -0.20986 1.17428 0.81407 0.74640 0.52107 0.94409 0.81569 0.89199 0.14438 0.22302 0.08908 1.17429 0.81405 0.74723 0.52533 0.90981 0.82146 0.91748 0.01483 0.24231 0.18528 1.17436 0.81398 0.75108 0.55784 0.92799 0.78637 0.91151 0.06995 0.23690 0.19085 1.17436 0.81395 0.75141 0.56613 0.95319 0.77389 0.89668 0.16278 0.19877 0.10906 1.17435 0.81409 0.76497 0.51754 0.88848 0.81284 0.90749 0.05907 0.23132 0.24403 1.17426 0.81435 0.73388 0.70428 0.81953 0.95115 0.91379 0.12808 0.21294 0.18824 1.17426 0.81435 0.73379 0.70503 0.96030 0.88522 0.83928 0.22196 0.17195 0.13617 0.48350 0.16921 0.50064 0.22901 0.50907 0.24673 0.50934 0.24694 0.50240 0.23295 0.50622 0.24050 0.51016 0.24613 0.48777 0.20820 0.51984 0.25682 0.51955 0.25310 0.51902 0.25722 0.51448 0.22998 0.51503 0.26559 0.51267 0.25844 0.51401 0.25270 0.51257 0.25918 0.51267 0.25808 0.51261 0.25952 0.51363 0.25081 8.5117 0.0604 1.6620 8.6726 -124.1433 -148.4979 -137.5442 -11.0137 -5.4016 7.6765 12.5852 -11.7694 -0.8158 -11.0137 -5.4016 7.6765 483.6256 31.5758 0.1332 -26.8086 -9.6662 -68.1577 6.8142 18.6665 -12.1604 29.9508 -18200.0960 -633.2227 -2055.0804 -1209.2509 438.0455 -496.8933 -285.4226 418.0312 -256.1280 -3512.0192 -3284.3005 -434.8090 197.4772 222.7427 -151.1277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2168999999998 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726515 0.000000 4.202444 2.347841 0.000000 2.381976 2.344861 2.416558 0.000000 3.119851 5.458079 3.557685 3.753031 0.000000 4.737914 4.817041 2.476076 4.125022 2.291831 0.000000 5.535941 7.087132 4.808058 5.884295 2.418276 2.421001 0.000000 10.483586 14.211330 12.259696 12.259693 8.766395 10.206308 7.904288 0.000000 5.660245 8.045518 5.875804 6.528579 2.784561 3.657685 1.387209 6.560339 0.000000 2.419726 4.088274 2.433844 2.372293 1.407990 2.319495 3.557144 10.123657 4.160432 0.000000 3.694856 3.589815 1.385481 2.744002 2.228742 1.389900 3.497927 10.877453 4.502055 1.404222 0.000000 1.271749 3.705111 2.931735 1.448929 2.583031 3.684637 4.923988 10.841078 5.348430 1.430897 2.505402 0.000000 3.710504 1.266017 1.419142 1.420172 4.194284 3.743404 5.908840 12.945318 6.811616 2.822523 2.425430 2.568019 0.000000 4.405212 5.743674 3.513260 4.519911 1.378374 1.365864 1.376423 8.876756 2.374843 2.232578 2.159382 3.641985 4.546505 0.000000 5.676867 2.824406 1.474423 3.777229 4.696207 2.962704 5.371070 13.147169 6.615927 3.783964 2.484753 4.406055 2.501914 4.270461 0.000000 2.818089 2.729495 3.746373 1.479937 5.053832 5.604959 7.296023 13.232870 7.835576 3.742638 4.222951 2.504353 2.452126 5.948075 4.953995 0.000000 9.422275 12.952285 10.946688 11.072280 7.494706 8.843932 6.521208 1.394606 5.189597 8.874287 9.561657 9.677237 11.687486 7.526784 11.794030 12.115329 0.000000 7.568858 10.451860 8.310603 8.803653 5.066644 6.069060 3.685468 4.279188 2.437012 6.473988 6.933268 7.515232 9.205469 4.811379 9.031763 10.018495 2.884589 0.000000 9.815257 12.916743 10.778791 11.216981 7.506263 8.508730 6.099531 2.465673 4.903297 8.913787 9.402452 9.888078 11.667002 7.274831 11.468203 12.379580 1.433247 2.469456 0.000000 8.048492 11.759596 9.853487 9.793323 6.330278 7.905137 5.720994 2.466436 4.336740 7.671448 8.478404 8.375703 10.493965 6.550437 10.807517 10.777948 1.437166 2.464204 2.453954 0.000000 8.992482 11.757326 9.559680 10.185229 6.435593 7.225360 4.804601 3.743752 3.712935 7.837484 8.199117 8.919330 10.524412 6.046643 10.171250 11.423650 2.465205 1.423781 1.403029 2.814445 0.000000 7.041783 10.487089 8.515795 8.609136 5.031992 6.514956 4.324514 3.744230 2.938915 6.405927 7.134243 7.224685 9.221680 5.165583 9.430708 9.682526 2.469626 1.426333 2.822230 1.399086 2.436918 0.000000 6.945458 9.300147 7.076414 7.846048 4.106911 4.735701 2.316511 5.736027 1.323078 5.475308 5.725217 6.670574 8.081726 3.566978 7.687234 9.158626 4.341439 1.457239 3.790057 3.810819 2.491384 2.531402 0.000000 11.858272 15.428178 13.397433 13.551243 9.970117 11.234450 8.861912 1.469259 7.579895 11.353553 12.012006 12.151398 14.164104 9.943985 14.195280 14.577179 2.481183 5.176452 2.876799 3.810122 4.279814 4.950621 6.590843 0.000000 10.390071 14.439276 12.639316 12.356660 9.087008 10.769448 8.597784 1.470013 7.214654 10.372524 11.278544 10.912135 13.180751 9.409316 13.649212 13.195103 2.484069 5.174991 3.810274 2.878339 4.948905 4.277346 6.604463 2.541697 0.000000 3.101827 6.265459 4.514502 4.336509 1.018715 3.263232 2.738872 7.960882 2.569431 2.185363 3.224343 2.982374 5.001784 2.139940 5.703275 5.478578 6.742477 4.546874 6.905749 5.500596 5.961192 4.275398 3.843757 9.223311 8.187434 0.000000 6.098381 2.303742 2.087756 3.927516 5.592078 4.031257 6.449293 14.172001 7.667652 4.521575 3.365492 4.860703 2.514539 5.304120 1.099696 4.841199 12.829474 10.093650 12.539384 11.806771 11.253207 10.441653 8.765580 15.246057 14.629063 6.574351 0.000000 6.143039 3.586349 2.123128 4.407583 4.849379 2.936893 5.213836 13.027971 6.500436 4.118976 2.789889 4.890544 3.228886 4.250192 1.103088 5.622058 11.663043 8.866360 11.265577 10.738766 9.945595 9.354334 7.492723 14.026600 13.593177 5.853282 1.807336 0.000000 6.145356 3.576573 2.123915 4.405245 4.859392 2.950434 5.228176 13.040672 6.514471 4.125303 2.797488 4.892816 3.224081 4.263196 1.103154 5.616994 11.675896 8.879614 11.276739 10.753549 9.956756 9.369549 7.505672 14.037472 13.607121 5.863119 1.807020 1.791797 0.000000 2.262510 3.807045 4.503028 2.087706 5.038222 6.020238 7.406712 12.730604 7.755378 3.895371 4.694442 2.484373 3.357474 6.122302 5.827898 1.100070 11.683451 9.787515 12.067527 10.304376 11.208697 9.302683 9.067831 14.114308 12.585219 5.260098 5.833208 6.449272 6.449549 0.000000 3.584291 2.687225 4.063169 2.128063 5.698239 6.073791 7.866657 13.910946 8.460025 4.373967 4.703196 3.239202 2.728109 6.514883 5.114676 1.102374 12.788731 10.665480 13.034535 11.459019 12.061912 10.356522 9.776518 15.249445 13.878307 6.161688 4.859314 5.661005 5.928360 1.811267 0.000000 3.569063 2.708513 4.071964 2.128964 5.690505 6.074787 7.861434 13.894284 8.451490 4.368735 4.704724 3.230668 2.740305 6.510840 5.128391 1.102565 12.773224 10.653363 13.018931 11.445390 12.047923 10.344605 9.766420 15.231213 13.862000 6.150566 4.880833 5.948002 5.663721 1.810377 1.786125 0.000000 6.433677 7.446348 5.106038 6.522244 3.324407 2.630208 1.027831 8.321369 2.135343 4.294214 3.929194 5.709343 6.345565 2.067593 5.391591 7.975553 6.926764 4.042192 6.302339 6.303270 4.930172 4.937872 2.585599 9.147159 9.149155 3.750853 6.490962 5.122962 5.136613 8.188065 8.500401 8.496316 0.000000 10.892308 13.886334 11.707683 12.244360 8.513643 9.380954 6.960128 2.722917 5.843709 9.921236 10.341914 10.934180 12.645412 8.194622 12.325223 13.431522 2.198490 3.447554 1.093203 3.455336 2.155637 3.915204 4.646696 2.529797 4.187086 7.953270 13.408281 12.085556 12.095389 13.140516 14.080042 14.063414 7.048916 0.000000 7.900928 11.917374 10.154934 9.832238 6.597376 8.391287 6.365469 2.718848 4.985389 7.858738 8.807617 8.388878 10.660669 7.025443 11.214968 10.693782 2.199849 3.443243 3.453489 1.093377 3.907634 2.150664 4.680288 4.182307 2.525915 5.675969 12.169399 11.202469 11.218513 10.119993 11.381042 11.368032 7.054606 4.375671 0.000000 9.568731 11.945479 9.675199 10.547217 6.807003 7.252826 4.867547 4.622331 4.022528 8.175984 8.356656 9.362164 10.745856 6.203020 10.134275 11.855680 3.452153 2.182709 2.159424 3.912307 1.097883 3.435981 2.701502 4.902532 5.921950 6.478994 11.230701 9.847161 9.856472 11.733682 12.469877 12.455877 4.760293 2.462335 5.005516 0.000000 5.976829 9.599440 7.733818 7.636129 4.188714 5.921265 3.971605 4.627390 2.631308 5.512315 6.370781 6.226973 8.334311 4.555501 8.754250 8.655865 3.459706 2.175894 3.917144 2.163680 3.428678 1.094922 2.754130 5.926176 4.907842 3.337468 9.723132 8.742387 8.759441 8.239254 9.338550 9.328709 4.761786 5.010073 2.470392 4.341066 0.000000 7.749461 9.626579 7.324053 8.395432 4.751873 4.874435 2.549734 6.291795 2.119588 6.036065 6.041488 7.332958 8.457572 3.922324 7.730845 9.773870 4.921231 2.190232 4.071369 4.654121 2.669794 3.496459 1.108513 6.947338 7.317775 4.679179 8.828363 7.452727 7.464346 9.786099 10.357723 10.348219 2.354374 4.728562 5.609184 2.406669 3.846092 0.000000 12.120356 15.537954 13.461644 13.727192 10.102481 11.245397 8.857349 2.143503 7.628518 11.493665 12.082225 12.350429 14.280506 9.989145 14.199784 14.796231 2.819486 5.222289 2.871004 4.178441 4.201984 5.177238 6.572467 1.108830 3.282583 9.405494 15.262019 14.061635 13.956715 14.376979 15.513464 15.391126 9.070727 2.332058 4.673400 4.686904 6.189796 6.826320 0.000000 12.132198 15.544801 13.465640 13.736230 10.107591 11.245864 8.855444 2.143409 7.627417 11.500082 12.085911 12.359779 14.287170 9.990338 14.201156 14.807510 2.817048 5.218409 2.864666 4.177515 4.195914 5.175349 6.568865 1.108841 3.286234 9.412186 15.263204 13.947411 14.071902 14.388223 15.421915 15.506829 9.066629 2.322796 4.673823 4.679817 6.188668 6.820446 1.793862 0.000000 12.578002 16.309748 14.330275 14.368846 10.858392 12.220128 9.871342 2.109275 8.562616 12.223691 12.945685 12.950113 15.043823 10.910413 15.174853 15.336656 3.386036 6.192253 3.961679 4.575660 5.363403 5.827280 7.625964 1.101034 2.575670 10.066295 16.214062 15.024317 15.035883 14.818737 16.012588 15.994251 10.196548 3.617687 4.731401 6.003557 6.735411 8.025442 1.786720 1.786649 0.000000 9.926202 14.058577 12.326027 11.940710 8.781030 10.547367 8.459895 2.144576 7.081771 10.025466 10.983345 10.497146 12.809039 9.187545 13.380748 12.730951 2.821457 5.216921 4.178277 2.868191 5.173094 4.193800 6.589200 3.284934 1.108517 7.857129 14.337325 13.413292 13.307862 12.093056 13.472410 13.337573 9.070027 4.678591 2.322984 6.184982 4.686736 7.373203 3.758876 4.167684 3.350637 0.000000 11.436688 15.531338 13.740105 13.434800 10.187269 11.863437 9.673086 2.108997 8.293360 11.468745 12.379548 11.988413 14.274161 10.504770 14.748314 14.248040 3.387277 6.190839 4.574623 3.962948 5.825915 5.361066 7.635485 2.574604 1.101032 9.284122 15.729732 14.686488 14.699527 13.613971 14.930014 14.912359 10.197730 4.735158 3.614110 6.730101 6.008863 8.296676 3.344173 3.351135 2.132076 1.785958 0.000000 9.947566 14.074747 12.339532 11.959055 8.795647 10.557461 8.467545 2.144513 7.089943 10.041372 10.996554 10.515930 12.825071 9.198252 13.391781 12.751345 2.824361 5.221869 4.180381 2.873523 5.176289 4.199627 6.594995 3.283772 1.108582 7.873450 14.348058 13.303285 13.438303 12.113087 13.374241 13.478194 9.075804 4.679208 2.328344 6.187839 4.693159 7.377275 4.165097 3.762062 3.345786 1.793752 1.786185 0.000000 0.6247166 0.0629753 0.0572925 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 12677 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1152.85842929561 -1152.51396959327 0.344459702334 -1153.20408363235 -0.690114039072 -1153.29334207163 -0.089258439288 -1153.31999547208 -0.026653400448 -1153.33133051295 -0.011335040871 -1153.33232502873 -0.000994515779 -1153.33242989567 -0.000104866936 -1153.33244843260 -0.000018536933 -1153.33246931752 -0.000020884918 -1153.33246690180 0.000002415720 -1153.33247018555 -0.000003283748 -1153.33247012782 0.000000057723 -1153.33247021548 -0.000000087656 -1153.33247022045 -0.000000004973 -1153.33247022078 -0.000000000329 -1153.33247022083 -0.000000000051 -1153.33247022083 0.000000000006 -1153.33247022 18 1.148370053945e+03 -6.670976590422e+03 2.378208190087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34875222e+00 2.37713323e-02 6.53879582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031282782 -0.003019012 -0.076081432 -0.064653170 -0.018084077 0.009272846 0.004642014 0.001459699 0.002142408 -0.005900532 0.000862838 0.006284298 -0.010811093 -0.001722676 0.022699355 0.013519190 0.004889810 -0.008021417 -0.023897144 -0.023475388 0.000051510 0.006573234 -0.020315976 0.003295701 0.000080005 0.006793070 -0.008757715 -0.007712402 -0.000245898 0.008959482 0.010248092 -0.000116947 -0.020048262 -0.022656679 0.003248280 0.064818309 0.055399199 0.016079393 -0.004587588 -0.011075113 0.008410917 0.010481588 -0.001915184 -0.000276722 0.000630314 -0.000333476 0.002590396 -0.002249954 0.014693245 0.006319595 -0.008413258 -0.013639306 0.005024045 0.012731850 0.007681893 -0.000642885 0.000652303 -0.001911118 -0.002556131 -0.004815687 -0.000442077 0.001475266 0.005553249 -0.007150472 -0.004034829 -0.007200721 0.016371266 -0.003311941 -0.006076365 -0.000469239 0.013678084 -0.004335028 -0.001316847 0.013070489 -0.005312196 0.008826904 0.001559969 -0.005292458 0.005171256 0.000578701 -0.004949829 0.000967490 -0.000382568 -0.001096462 0.000709863 0.000336824 -0.000951358 0.002868279 -0.000131536 0.006090937 0.002648188 -0.000586375 0.003011740 -0.000384150 -0.000744291 0.000649211 -0.001821748 0.003631120 -0.002602104 0.001579777 0.000619273 0.002239270 -0.001264204 -0.001178799 -0.002028939 -0.000360279 0.001615244 0.004091169 -0.001510762 0.000189564 0.001014583 -0.004808196 0.001981382 0.003093973 -0.001682787 -0.005229912 0.003202109 0.001665566 -0.002024777 -0.001525294 -0.001051332 -0.000409833 -0.001362878 -0.001600980 -0.005202885 0.003132943 0.000888518 0.000737706 0.001508434 0.002551528 -0.001458204 0.000101364 0.076081432 0.013824599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.35680193655 -1153.35684167438 -0.000039737829 -1153.35684130721 0.000000367173 -1153.35684179951 -0.000000492299 -1153.35684185358 -0.000000054068 -1153.35684186161 -0.000000008033 -1153.35684186179 -0.000000000177 -1153.35684186182 -0.000000000036 -1153.35684186182 0.000000000000 -1153.35684186 9 1.148025505102e+03 -6.656082173202e+03 2.370939887960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731865 -18.730395 -14.076839 -14.059814 -14.056532 -14.049346 -14.045232 -14.040272 -14.002580 -10.028602 -10.016060 -10.004521 -9.977827 -9.959121 -9.949197 -9.944238 -9.943570 -9.942339 -9.923863 -9.917533 -9.916236 -9.911429 -9.911333 -9.909944 -9.909720 -0.979920 -0.967539 -0.939212 -0.932924 -0.883265 -0.882322 -0.844950 -0.818526 -0.801062 -0.772859 -0.711486 -0.696309 -0.691803 -0.670010 -0.657047 -0.642735 -0.629416 -0.597456 -0.587515 -0.579204 -0.564231 -0.559094 -0.537921 -0.529273 -0.496852 -0.485226 -0.480130 -0.473763 -0.452660 -0.442489 -0.439760 -0.429236 -0.428755 -0.414854 -0.414699 -0.410097 -0.394570 -0.393738 -0.386107 -0.383117 -0.379011 -0.370108 -0.369854 -0.369135 -0.354668 -0.354418 -0.343533 -0.341445 -0.338399 -0.334888 -0.331246 -0.327467 -0.305417 -0.292055 -0.278196 -0.254176 -0.251776 -0.248144 -0.234282 -0.225632 -0.219518 -0.216455 -0.200453 -0.184704 -0.164107 -0.081082 -0.046306 -0.042309 -0.015675 0.004750 0.019010 0.042856 0.055926 0.061696 0.069792 0.070339 0.079652 0.082567 0.089671 0.090764 0.100091 0.104587 0.105089 0.119309 0.120654 0.125029 0.128024 0.128463 0.138704 0.148050 0.151501 0.154546 0.161631 0.171060 0.171229 0.175771 0.178491 0.182988 0.187596 0.189508 0.192613 0.201484 0.202534 0.204109 0.208896 0.213813 0.219339 0.229179 0.231676 0.248518 0.255193 0.255550 0.265129 0.270869 0.272665 0.274816 0.275848 0.285230 0.301537 0.304198 0.304571 0.311794 0.312159 0.313953 0.324038 0.324605 0.326511 0.334571 0.336041 0.337994 0.345130 0.349367 0.360381 0.361001 0.364623 0.367315 0.371723 0.385594 0.387564 0.388782 0.391103 0.393168 0.405621 0.408144 0.415848 0.422963 0.427079 0.429866 0.433270 0.437937 0.451048 0.453280 0.466309 0.477325 0.485698 0.492094 0.493919 0.504320 0.517560 0.522959 0.528276 0.542646 0.562620 0.567258 0.577888 0.592288 0.599246 0.607797 0.621313 0.637742 0.642072 0.646251 0.651134 0.657405 0.664112 0.676521 0.689026 0.703069 0.736334 0.746239 0.750422 0.760124 0.778789 0.795402 0.796469 0.804566 0.815444 0.829458 0.831370 0.849332 0.861101 0.875814 0.890002 0.901463 0.902026 0.915076 0.916788 0.950562 0.958484 0.973751 0.977076 0.991504 0.998466 1.012848 1.028402 1.041001 1.041496 1.059382 1.071520 1.072346 1.084329 1.086212 1.092726 1.094384 1.099480 1.118556 1.129166 1.141612 1.154924 1.169663 1.180725 1.204746 1.214921 1.229836 1.281632 1.293211 1.299225 1.350511 1.390301 1.432690 1.440352 1.456884 1.464244 1.514220 1.530406 1.547370 1.687042 1.723534 22.281727 22.327211 22.403914 22.471401 22.511894 22.528725 22.555657 22.561531 22.568462 22.572490 22.593698 22.600114 22.661676 22.705503 22.740947 22.779706 31.428941 31.475601 31.493071 31.509025 31.522159 31.536758 31.563033 41.562631 41.576594 29.117641 29.117790 22.045234 22.044417 22.044950 22.047025 22.045848 22.047378 22.046997 15.959073 15.955765 15.956819 15.953301 15.957314 15.954058 15.957795 15.957814 15.951815 15.957120 15.954544 15.954723 15.954405 15.957048 15.954432 15.954706 1.910272 2.179468 2.316867 2.208216 1.834137 2.200203 2.196023 2.086932 1.875080 1.648596 1.754333 1.663212 1.508905 1.545895 1.718153 1.677752 1.646279 1.687034 1.816649 1.627908 1.723182 1.471643 1.576825 1.599259 1.323383 1.412116 1.529237 1.714619 1.588449 1.130001 1.634516 1.005313 1.485898 1.252138 1.662321 1.185335 1.766242 1.106330 1.212876 1.487602 0.996286 1.278835 1.327974 1.785185 1.975012 1.226467 1.535927 1.075551 1.588429 1.332998 1.761540 1.399339 1.401589 1.383616 1.572426 1.822587 1.541554 1.940950 1.134781 2.349644 2.016695 1.793491 2.440110 1.741331 1.773226 1.735845 1.940186 1.525687 2.228943 1.744084 2.116882 1.443363 1.477595 1.700486 1.153501 1.844302 1.831871 1.271925 2.243560 1.147626 1.459820 1.547844 1.658167 1.507927 1.367045 1.646867 1.280173 0.731441 1.866572 1.228361 1.602667 1.654052 1.872408 1.831315 1.418512 1.584304 0.851630 1.131378 1.926938 0.939955 1.763063 1.780716 1.564618 1.221205 1.519989 1.540911 1.505233 1.549312 1.604760 1.313067 1.362896 1.645091 1.766750 1.674692 1.671383 1.285346 1.749748 1.313309 2.214590 1.471650 1.723799 1.029352 2.169311 2.081681 1.316567 1.783080 2.145625 1.610232 1.290627 2.306640 1.779332 2.371936 2.234425 1.825572 2.231288 2.127711 1.370661 1.529201 2.496735 1.814594 2.241239 1.541652 1.487542 1.834140 2.349929 1.506156 2.330513 2.212402 2.250988 2.239686 2.967230 2.592597 1.556275 3.021673 1.762158 1.520152 2.810899 1.997768 1.902425 2.310914 2.266473 3.509532 2.470059 2.781068 2.039649 2.480547 2.112345 2.394107 3.095939 2.280263 2.176726 2.236803 2.338198 2.212955 2.507369 2.230403 2.283865 2.310983 2.408001 2.447840 2.479502 2.495380 2.576123 2.657011 2.765776 2.680266 2.946673 3.072478 2.531792 2.798258 2.755991 2.908248 2.906939 2.840900 2.972799 2.776546 2.706173 2.766015 2.914642 2.844540 2.764435 2.692792 2.713757 2.638643 2.667589 3.042358 2.516353 2.913072 2.661702 2.568394 2.907153 2.551165 2.815450 2.552920 2.721570 2.711192 2.620435 2.843995 2.850409 2.701220 2.716867 2.863656 2.856529 2.963445 2.880359 2.661394 2.806853 3.318993 3.109807 3.871953 3.966297 3.631795 3.603145 4.227286 3.898209 3.989681 5.192251 5.205619 57.412626 57.401602 57.402905 57.397549 57.391679 57.412471 57.394798 57.393018 57.406049 57.395850 57.401026 57.400751 57.390350 57.395014 57.400890 57.381152 80.090753 80.074512 80.073764 80.070259 80.051010 80.068333 80.068772 105.844647 105.842937 1.148025505102D+03 PT5483.600S 2018-01-27T23:53:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238385 -0.237665 -0.184478 -0.233796 -0.399983 -0.124475 -0.327100 -0.168401 -0.041159 0.114864 0.128549 0.159030 0.208174 0.147367 -0.619116 -0.602242 0.480545 0.468739 -0.364054 -0.352092 -0.420830 -0.400225 -0.414169 -0.640501 -0.642321 0.347285 0.270350 0.244195 0.243723 0.264647 0.253281 0.243718 0.304039 0.223337 0.227354 0.223759 0.255543 0.219375 0.228891 0.233293 0.228255 0.229244 0.227871 0.235562 0.00000 -14.04935 -14.04523 -14.04027 -14.00258 -10.02860 -10.01606 -10.00452 -9.97783 -9.95912 -9.94920 -9.94424 -9.94357 -9.94234 -9.92386 -9.91753 -9.91624 -9.91143 -9.91133 -9.90994 -9.90972 -0.97992 -0.96754 -0.93921 -0.93292 -0.88326 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-0.10347 0.15711 -0.10368 1.17430 0.81404 0.75329 0.39984 0.90055 0.82470 0.90048 -0.16648 0.15928 -0.24415 1.17431 0.81411 0.74494 0.53508 0.93653 0.81616 0.88522 0.11776 0.26040 0.07123 1.17432 0.81408 0.74616 0.53843 0.90046 0.81167 0.92175 -0.00440 0.26799 0.16823 1.17440 0.81400 0.75036 0.57378 0.91898 0.77143 0.91608 0.06539 0.24343 0.17708 1.17439 0.81397 0.75112 0.57785 0.94664 0.76266 0.89863 0.15768 0.21425 0.09872 1.17435 0.81411 0.76357 0.52410 0.88521 0.80361 0.91482 0.04703 0.24170 0.23424 1.17426 0.81439 0.73359 0.70679 0.80954 0.94734 0.92951 0.12280 0.21017 0.19706 1.17426 0.81439 0.73360 0.70714 0.96163 0.93531 0.78951 0.23039 0.20201 0.09728 0.47698 0.16848 0.50314 0.22509 0.50953 0.24699 0.50957 0.24707 0.50388 0.22888 0.50885 0.24426 0.50893 0.24463 0.48666 0.20226 0.51773 0.24310 0.51757 0.24170 0.51597 0.26560 0.51399 0.23488 0.51446 0.27454 0.51050 0.25222 0.51051 0.25228 0.51308 0.26667 0.51054 0.25059 0.51310 0.26736 0.51051 0.25064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279430 -0.277256 -0.161277 -0.220408 -0.414991 -0.119878 -0.344652 -0.149640 -0.029365 0.159626 0.119484 0.146162 0.209019 0.134880 -0.617917 -0.600837 0.414003 0.484136 -0.355735 -0.338681 -0.404921 -0.395914 -0.402726 -0.645447 -0.645508 0.354546 0.271771 0.243482 0.243358 0.267235 0.246890 0.246439 0.311085 0.239174 0.240729 0.218436 0.251131 0.210994 0.237283 0.237209 0.220250 0.238874 0.219539 0.238844 0.00000 4.29446232e+00 4.83180527e-01 6.17841864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.9154 1.2281 1.5704 11.0960 -119.9361 -150.2418 -136.0224 -4.9562 -12.0353 3.9987 15.4640 -14.8417 -0.6222 -4.9562 -12.0353 3.9987 675.5780 79.6056 -15.1804 -37.6865 35.4685 -114.0045 30.8454 40.5682 -11.9284 23.5850 -18609.6179 -474.0773 -2042.7622 -621.0097 102.7028 -414.7032 -296.3729 474.1424 -273.1901 -3602.6697 -3320.8481 -437.2385 105.4793 205.5243 -171.8637 0 -1153.3568419 6.72E-9 2.423E-5 11.4970843,-11.0344652,-0.4626191,-3.6848072,-8.9479499,2.9729358 C01 [X(C16H19N7O2)] 4.2944623 0.4831805 0.6178419 @ 0.000033454 0.000025811 -0.000031592 -0.000018303 0.000033485 -0.000011633 -0.000005076 0.000007766 -0.000024801 0.000041665 0.000030394 0.000007852 -0.000063786 -0.000023703 0.000026821 0.000061026 -0.000077455 -0.000030818 0.000000729 -0.000039339 0.000006961 0.000003054 -0.000021446 -0.000023565 0.000051645 -0.000019279 -0.000012436 0.000011782 0.000003701 0.000018129 0.000004257 0.000057425 -0.000004382 -0.000059361 -0.000070128 0.000005658 -0.000012655 -0.000068926 0.000031449 -0.000017599 0.000077604 0.000030227 0.000002881 0.000014164 0.000002103 -0.000010918 0.000000864 0.000007950 -0.000018051 0.000010107 0.000002719 0.000015426 -0.000023674 0.000007317 0.000012412 0.000020035 0.000012098 0.000029301 -0.000000890 -0.000014123 -0.000015422 -0.000020071 0.000020568 -0.000020615 0.000004308 -0.000001926 -0.000058547 0.000072491 -0.000033752 0.000048149 0.000026425 0.000004043 -0.000011769 0.000005559 -0.000012996 0.000028029 0.000004301 -0.000003425 0.000007106 -0.000002249 -0.000002805 -0.000003627 0.000001221 -0.000001356 0.000001010 -0.000000651 -0.000004448 0.000002908 0.000006096 0.000001921 0.000004238 -0.000003080 -0.000007760 0.000001313 0.000005046 0.000010314 -0.000022571 0.000025345 0.000008880 -0.000008326 -0.000012454 0.000002621 0.000015610 -0.000012467 -0.000015588 -0.000000999 0.000005342 0.000007713 -0.000000815 -0.000000995 0.000000446 0.000004255 -0.000006430 0.000005673 -0.000006054 -0.000011934 0.000010537 0.000004499 -0.000008958 -0.000003387 -0.000011651 0.000001160 -0.000000325 -0.000003331 -0.000007574 0.000002993 -0.000002629 -0.000003024 0.000004653 -0.000012647 -0.000003922 0.000001469 322.2168999999998 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000248114 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H19N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2168999999998 0 1 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25606.inp" -scrdir="/scratch/" chk=000248114-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248114 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000038 0.061303 0.023199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.489874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1983.7598803873 288 676 288 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2168999999998 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726515 0.000000 4.202445 2.347840 0.000000 2.381976 2.344861 2.416558 0.000000 3.119851 5.458079 3.557686 3.753031 0.000000 4.737915 4.817041 2.476076 4.125023 2.291832 0.000000 5.535942 7.087133 4.808059 5.884295 2.418276 2.421001 0.000000 10.483587 14.211330 12.259697 12.259694 8.766395 10.206308 7.904287 0.000000 5.660246 8.045519 5.875804 6.528580 2.784562 3.657685 1.387209 6.560339 0.000000 2.419727 4.088275 2.433844 2.372294 1.407989 2.319495 3.557144 10.123657 4.160433 0.000000 3.694857 3.589815 1.385481 2.744002 2.228743 1.389901 3.497927 10.877453 4.502055 1.404222 0.000000 1.271749 3.705112 2.931735 1.448930 2.583031 3.684637 4.923988 10.841078 5.348430 1.430898 2.505402 0.000000 3.710505 1.266017 1.419142 1.420172 4.194284 3.743405 5.908841 12.945318 6.811617 2.822524 2.425430 2.568019 0.000000 4.405213 5.743675 3.513261 4.519912 1.378374 1.365865 1.376423 8.876756 2.374843 2.232578 2.159383 3.641985 4.546506 0.000000 5.676867 2.824406 1.474423 3.777229 4.696207 2.962704 5.371070 13.147169 6.615927 3.783964 2.484753 4.406055 2.501914 4.270461 0.000000 2.818089 2.729495 3.746373 1.479937 5.053832 5.604959 7.296023 13.232870 7.835577 3.742639 4.222951 2.504353 2.452126 5.948076 4.953995 0.000000 9.422275 12.952285 10.946688 11.072280 7.494706 8.843932 6.521208 1.394606 5.189597 8.874287 9.561657 9.677237 11.687486 7.526783 11.794030 12.115329 0.000000 7.568858 10.451861 8.310604 8.803654 5.066645 6.069061 3.685468 4.279187 2.437012 6.473989 6.933269 7.515233 9.205470 4.811379 9.031763 10.018495 2.884588 0.000000 9.815257 12.916744 10.778792 11.216982 7.506263 8.508730 6.099531 2.465672 4.903296 8.913787 9.402452 9.888078 11.667003 7.274831 11.468203 12.379581 1.433247 2.469455 0.000000 8.048492 11.759596 9.853487 9.793323 6.330278 7.905137 5.720993 2.466436 4.336740 7.671448 8.478404 8.375702 10.493965 6.550437 10.807517 10.777948 1.437165 2.464204 2.453954 0.000000 8.992482 11.757326 9.559681 10.185229 6.435593 7.225360 4.804600 3.743752 3.712934 7.837484 8.199117 8.919330 10.524412 6.046643 10.171250 11.423650 2.465205 1.423780 1.403029 2.814446 0.000000 7.041783 10.487089 8.515795 8.609136 5.031992 6.514956 4.324513 3.744230 2.938915 6.405926 7.134243 7.224685 9.221680 5.165582 9.430708 9.682526 2.469626 1.426333 2.822231 1.399086 2.436919 0.000000 6.945458 9.300147 7.076414 7.846048 4.106911 4.735700 2.316511 5.736027 1.323078 5.475307 5.725217 6.670573 8.081726 3.566977 7.687234 9.158626 4.341439 1.457240 3.790058 3.810819 2.491384 2.531402 0.000000 11.858272 15.428178 13.397433 13.551243 9.970118 11.234450 8.861911 1.469259 7.579895 11.353552 12.012006 12.151398 14.164104 9.943984 14.195280 14.577178 2.481183 5.176452 2.876799 3.810122 4.279814 4.950621 6.590843 0.000000 10.390071 14.439276 12.639316 12.356660 9.087008 10.769448 8.597784 1.470014 7.214654 10.372524 11.278544 10.912135 13.180751 9.409315 13.649212 13.195102 2.484069 5.174990 3.810274 2.878339 4.948905 4.277346 6.604463 2.541698 0.000000 3.101827 6.265459 4.514502 4.336510 1.018715 3.263232 2.738871 7.960882 2.569432 2.185362 3.224343 2.982374 5.001785 2.139939 5.703275 5.478578 6.742477 4.546875 6.905749 5.500595 5.961192 4.275397 3.843756 9.223311 8.187434 0.000000 6.098381 2.303742 2.087755 3.927516 5.592078 4.031257 6.449293 14.172001 7.667652 4.521575 3.365492 4.860702 2.514539 5.304121 1.099696 4.841199 12.829474 10.093650 12.539385 11.806771 11.253207 10.441653 8.765580 15.246057 14.629063 6.574351 0.000000 6.143040 3.586350 2.123128 4.407583 4.849379 2.936894 5.213836 13.027971 6.500437 4.118977 2.789889 4.890544 3.228886 4.250193 1.103088 5.622058 11.663043 8.866361 11.265577 10.738766 9.945595 9.354334 7.492723 14.026600 13.593177 5.853282 1.807336 0.000000 6.145356 3.576573 2.123915 4.405246 4.859392 2.950434 5.228176 13.040672 6.514471 4.125303 2.797487 4.892816 3.224081 4.263196 1.103154 5.616994 11.675896 8.879615 11.276739 10.753548 9.956755 9.369548 7.505671 14.037471 13.607121 5.863119 1.807020 1.791797 0.000000 2.262510 3.807045 4.503027 2.087705 5.038221 6.020238 7.406712 12.730605 7.755378 3.895371 4.694442 2.484373 3.357474 6.122302 5.827898 1.100070 11.683450 9.787515 12.067527 10.304376 11.208696 9.302683 9.067830 14.114307 12.585219 5.260098 5.833207 6.449272 6.449548 0.000000 3.584291 2.687225 4.063169 2.128063 5.698239 6.073791 7.866657 13.910946 8.460026 4.373967 4.703195 3.239202 2.728109 6.514883 5.114676 1.102374 12.788731 10.665481 13.034535 11.459019 12.061912 10.356521 9.776517 15.249445 13.878307 6.161688 4.859314 5.661006 5.928360 1.811267 0.000000 3.569062 2.708513 4.071964 2.128965 5.690505 6.074787 7.861434 13.894284 8.451491 4.368736 4.704724 3.230668 2.740305 6.510841 5.128392 1.102565 12.773224 10.653364 13.018932 11.445390 12.047923 10.344605 9.766420 15.231213 13.861999 6.150566 4.880834 5.948003 5.663721 1.810376 1.786125 0.000000 6.433677 7.446348 5.106038 6.522244 3.324407 2.630208 1.027830 8.321368 2.135343 4.294213 3.929194 5.709343 6.345565 2.067592 5.391591 7.975553 6.926763 4.042192 6.302339 6.303269 4.930172 4.937872 2.585599 9.147159 9.149155 3.750853 6.490962 5.122962 5.136612 8.188065 8.500401 8.496316 0.000000 10.892309 13.886335 11.707683 12.244360 8.513644 9.380954 6.960128 2.722917 5.843709 9.921236 10.341914 10.934180 12.645412 8.194622 12.325223 13.431522 2.198491 3.447554 1.093203 3.455337 2.155638 3.915205 4.646696 2.529798 4.187086 7.953270 13.408282 12.085557 12.095389 13.140516 14.080042 14.063415 7.048916 0.000000 7.900928 11.917374 10.154934 9.832238 6.597376 8.391288 6.365469 2.718848 4.985389 7.858737 8.807618 8.388878 10.660669 7.025442 11.214968 10.693782 2.199849 3.443243 3.453489 1.093377 3.907634 2.150664 4.680288 4.182307 2.525915 5.675969 12.169399 11.202469 11.218513 10.119993 11.381041 11.368032 7.054606 4.375671 0.000000 9.568732 11.945479 9.675200 10.547217 6.807003 7.252827 4.867547 4.622331 4.022528 8.175984 8.356656 9.362164 10.745857 6.203019 10.134276 11.855680 3.452153 2.182709 2.159424 3.912307 1.097882 3.435981 2.701502 4.902531 5.921950 6.478994 11.230702 9.847162 9.856472 11.733682 12.469878 12.455877 4.760293 2.462335 5.005516 0.000000 5.976830 9.599440 7.733818 7.636129 4.188714 5.921265 3.971604 4.627390 2.631308 5.512315 6.370781 6.226973 8.334311 4.555500 8.754250 8.655865 3.459706 2.175894 3.917144 2.163680 3.428678 1.094922 2.754129 5.926176 4.907842 3.337468 9.723132 8.742387 8.759440 8.239254 9.338550 9.328709 4.761785 5.010073 2.470392 4.341066 0.000000 7.749462 9.626580 7.324054 8.395433 4.751874 4.874436 2.549735 6.291795 2.119588 6.036065 6.041489 7.332958 8.457573 3.922325 7.730846 9.773870 4.921231 2.190232 4.071369 4.654121 2.669793 3.496459 1.108514 6.947338 7.317775 4.679179 8.828363 7.452728 7.464346 9.786100 10.357724 10.348220 2.354374 4.728562 5.609184 2.406669 3.846092 0.000000 12.120356 15.537954 13.461645 13.727193 10.102482 11.245398 8.857349 2.143502 7.628518 11.493666 12.082226 12.350430 14.280507 9.989145 14.199785 14.796231 2.819487 5.222288 2.871004 4.178442 4.201984 5.177239 6.572468 1.108830 3.282584 9.405494 15.262020 14.061636 13.956716 14.376979 15.513465 15.391126 9.070727 2.332059 4.673401 4.686904 6.189796 6.826321 0.000000 12.132199 15.544801 13.465640 13.736231 10.107592 11.245865 8.855443 2.143410 7.627417 11.500082 12.085912 12.359779 14.287171 9.990338 14.201156 14.807510 2.817048 5.218408 2.864666 4.177516 4.195915 5.175349 6.568866 1.108842 3.286235 9.412186 15.263205 13.947411 14.071903 14.388223 15.421915 15.506829 9.066629 2.322796 4.673824 4.679817 6.188668 6.820446 1.793862 0.000000 12.578003 16.309749 14.330276 14.368847 10.858392 12.220128 9.871342 2.109276 8.562617 12.223692 12.945686 12.950113 15.043824 10.910413 15.174853 15.336657 3.386037 6.192253 3.961679 4.575661 5.363404 5.827281 7.625965 1.101034 2.575671 10.066295 16.214063 15.024318 15.035884 14.818738 16.012588 15.994251 10.196548 3.617688 4.731402 6.003557 6.735411 8.025442 1.786720 1.786650 0.000000 9.926202 14.058577 12.326028 11.940710 8.781030 10.547367 8.459895 2.144577 7.081772 10.025466 10.983345 10.497146 12.809039 9.187544 13.380748 12.730951 2.821457 5.216921 4.178277 2.868191 5.173094 4.193800 6.589200 3.284934 1.108518 7.857129 14.337325 13.413292 13.307862 12.093056 13.472409 13.337573 9.070027 4.678591 2.322984 6.184982 4.686736 7.373203 3.758876 4.167684 3.350638 0.000000 11.436688 15.531339 13.740106 13.434801 10.187270 11.863437 9.673086 2.108997 8.293360 11.468745 12.379548 11.988413 14.274161 10.504769 14.748314 14.248040 3.387277 6.190839 4.574623 3.962948 5.825915 5.361067 7.635486 2.574603 1.101032 9.284122 15.729733 14.686489 14.699527 13.613972 14.930014 14.912359 10.197730 4.735159 3.614110 6.730100 6.008863 8.296676 3.344172 3.351135 2.132076 1.785958 0.000000 9.947566 14.074747 12.339533 11.959056 8.795647 10.557461 8.467545 2.144513 7.089944 10.041372 10.996555 10.515931 12.825072 9.198251 13.391781 12.751345 2.824361 5.221868 4.180381 2.873523 5.176289 4.199627 6.594995 3.283771 1.108581 7.873451 14.348059 13.303286 13.438304 12.113087 13.374242 13.478194 9.075804 4.679208 2.328345 6.187838 4.693160 7.377275 4.165096 3.762062 3.345786 1.793752 1.786185 0.000000 C16H19N7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2168999999998 AuxInfo=1/0/N:24,25,15,16,21,22,19,20,23,18,17,10,11,12,14,13,9,5,6,7,8,3,4,1,2/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,24.1,25.1/rA:44O1O1NNNN2NNN2C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5;s3s6s10;s1s4s10;s2s3s4;s5s6s7;s3;s4;s8;;s17;s17;s18s19;s18s20;s9s18;s8;s8;s5;s15;s15;s15;s16;s16;s16;s7;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6247166 0.0629753 0.0572925 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= 17766 NPrTT= 91533 LenC2= 12677 LenP2D= 39301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1152.87656064615 -1152.41449974431 0.462060901841 -1153.20657464158 -0.792074897276 -1153.29429490618 -0.087720264597 -1153.33880996664 -0.044515060457 -1153.35505782412 -0.016247857485 -1153.35677533852 -0.001717514395 -1153.35693706163 -0.000161723114 -1153.35696754417 -0.000030482534 -1153.35697367214 -0.000006127975 -1153.35687156210 0.000102110038 -1153.35686945905 0.000002103051 -1153.35687214871 -0.000002689662 -1153.35687213134 0.000000017379 -1153.35687218086 -0.000000049522 -1153.35687218635 -0.000000005497 -1153.35687218649 -0.000000000136 -1153.35687218658 -0.000000000090 -1153.35687218653 0.000000000052 -1153.35687219 19 1.148025325032e+03 -6.656081630422e+03 2.370939552817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048418. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.97D+03 3.76D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 6.26D+02 5.11D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.61D+00 1.19D-01. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.03D-04 2.19D-03. 99 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.30D-07 3.24D-05. 21 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.17D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.35D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 650 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 571.964 -11.304 253.696 -0.210 -0.228 108.184 981.623 -53.141 552.816 -0.794 -0.543 168.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3988.800S 2018-01-28T00:10:07.000+01:00 -18.73186 -18.73039 -14.07685 -14.05981 -14.05653 -14.04936 -14.04523 -14.04028 -14.00258 -10.02860 -10.01606 -10.00453 -9.97783 -9.95913 -9.94920 -9.94424 -9.94357 -9.94234 -9.92386 -9.91754 -9.91624 -9.91143 -9.91134 -9.90995 -9.90973 -0.97992 -0.96754 -0.93921 -0.93293 -0.88327 -0.88232 -0.84495 -0.81852 -0.80107 -0.77286 -0.71149 -0.69631 -0.69181 -0.67001 -0.65705 -0.64274 -0.62942 -0.59746 -0.58752 -0.57920 -0.56423 -0.55910 -0.53792 -0.52928 -0.49686 -0.48523 -0.48013 -0.47376 -0.45266 -0.44249 -0.43976 -0.42924 -0.42876 -0.41486 -0.41470 -0.41010 -0.39457 -0.39374 -0.38611 -0.38312 -0.37901 -0.37011 -0.36985 -0.36913 -0.35467 -0.35442 -0.34353 -0.34145 -0.33840 -0.33489 -0.33125 -0.32747 -0.30542 -0.29206 -0.27819 -0.25418 -0.25178 -0.24814 -0.23428 -0.22563 -0.21952 -0.21646 -0.20045 -0.18471 -0.16411 -0.08109 -0.04631 -0.04231 -0.01567 0.00475 0.01901 0.04285 0.05592 0.06170 0.06979 0.07034 0.07965 0.08257 0.08968 0.09075 0.10009 0.10459 0.10508 0.11931 0.12065 0.12503 0.12801 0.12841 0.13871 0.14805 0.15150 0.15454 0.16163 0.17105 0.17123 0.17577 0.17853 0.18298 0.18759 0.18949 0.19260 0.20148 0.20252 0.20411 0.20891 0.21382 0.21934 0.22917 0.23168 0.24852 0.25519 0.25556 0.26514 0.27085 0.27266 0.27487 0.27586 0.28522 0.30153 0.30418 0.30455 0.31180 0.31215 0.31395 0.32399 0.32456 0.32653 0.33456 0.33606 0.33798 0.34512 0.34936 0.36037 0.36098 0.36465 0.36731 0.37173 0.38555 0.38756 0.38876 0.39109 0.39317 0.40559 0.40813 0.41582 0.42292 0.42706 0.42987 0.43326 0.43793 0.45106 0.45327 0.46638 0.47732 0.48567 0.49205 0.49393 0.50431 0.51757 0.52295 0.52825 0.54265 0.56259 0.56725 0.57790 0.59226 0.59923 0.60779 0.62128 0.63774 0.64208 0.64624 0.65110 0.65736 0.66413 0.67653 0.68898 0.70309 0.73635 0.74621 0.75043 0.76013 0.77879 0.79540 0.79648 0.80457 0.81543 0.82945 0.83141 0.84933 0.86108 0.87580 0.89001 0.90146 0.90203 0.91508 0.91677 0.95055 0.95849 0.97375 0.97707 0.99150 0.99847 1.01285 1.02840 1.04103 1.04148 1.05934 1.07152 1.07235 1.08433 1.08621 1.09273 1.09438 1.09947 1.11856 1.12918 1.14161 1.15493 1.16967 1.18072 1.20475 1.21489 1.22987 1.28163 1.29322 1.29920 1.35048 1.39028 1.43269 1.44036 1.45688 1.46426 1.51422 1.53040 1.54733 1.68707 1.72350 22.28172 22.32721 22.40392 22.47140 22.51189 22.52872 22.55565 22.56152 22.56846 22.57248 22.59369 22.60011 22.66167 22.70550 22.74094 22.77970 31.42894 31.47561 31.49307 31.50902 31.52215 31.53675 31.56304 41.56264 41.57659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.279424 -0.277283 -0.161349 -0.220346 -0.415088 -0.119964 -0.344561 -0.149603 -0.029299 0.159686 0.119579 0.146196 0.209055 0.134784 -0.617882 -0.600853 0.413891 0.484171 -0.355775 -0.338578 -0.404869 -0.396027 -0.402803 -0.645446 -0.645512 0.354559 0.271758 0.243477 0.243345 0.267234 0.246889 0.246446 0.311086 0.239186 0.240709 0.218438 0.251155 0.210997 0.237294 0.237201 0.220257 0.238880 0.219543 0.238843 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 22 23 24 25 O O N N N N N N N C C C C C C C C C C C C C C C C -0.279424 -0.277283 -0.161349 -0.220346 -0.060529 -0.119964 -0.033475 -0.149603 -0.029299 0.159686 0.119579 0.146196 0.209055 0.134784 0.140698 0.159716 0.413891 0.484171 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99.0656 112.3232 116.9130 127.0688 165.9890 166.4394 181.0479 194.9608 229.7328 235.2154 245.1848 262.1837 276.6243 301.3591 318.6498 345.8222 364.2009 371.7817 379.9554 396.1506 400.4385 426.5855 439.1070 474.5453 484.9466 504.2546 526.5963 543.6365 556.8339 595.5900 635.1351 635.7188 678.8103 687.5097 691.9892 703.0709 716.6562 729.8089 737.9850 765.8451 774.3351 805.7531 827.6321 872.9861 918.9344 923.9870 942.5370 953.7979 962.6430 972.1624 994.6660 997.6763 1036.7165 1054.8331 1077.4077 1104.2064 1106.1706 1110.8540 1129.6831 1131.6474 1135.5737 1166.1973 1195.6804 1197.6400 1223.1665 1227.1049 1254.6023 1258.3675 1261.1817 1291.1397 1305.6833 1326.2697 1364.7884 1372.1175 1382.8676 1397.9587 1415.1812 1428.4338 1429.6409 1449.9667 1459.8356 1464.0891 1469.8268 1472.3549 1476.7703 1478.0242 1478.5201 1482.9463 1492.1811 1502.6047 1506.3988 1531.3814 1548.1763 1564.0843 1584.9170 1605.4821 1633.0814 1641.8446 1661.9563 2944.6918 2952.3199 2982.9311 3004.5153 3009.1190 3011.6840 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