Gaussian 09 GINC-KIMIK2124 CBGUSER 000065627 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15846.inp" -scrdir="/scratch/" chk=000065627.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065627 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 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 22 22 23 23 23 24 16 23 15 19 39 19 9 10 15 21 24 8 10 11 9 12 13 14 19 25 26 16 27 17 28 29 30 31 18 17 32 20 21 22 33 34 24 35 36 37 38 40 1.362 1.4263 1.2267 1.3566 0.981 1.2246 1.3993 1.3821 1.412 1.3519 1.3519 1.4144 1.3722 1.4785 1.4018 1.4106 1.4082 1.4824 1.5127 1.0952 1.096 1.3963 1.0832 1.3988 1.083 1.094 1.0947 1.095 1.4757 1.3889 1.0875 1.3871 1.3823 1.3904 1.0864 1.085 1.3857 1.0839 1.0953 1.0954 1.0949 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 9 9 10 21 8 8 10 7 7 9 5 5 8 5 5 7 7 7 7 19 19 25 8 8 16 9 9 17 10 10 10 29 29 30 2 2 5 1 1 12 13 13 16 15 15 20 3 3 4 18 18 22 6 6 18 20 20 24 1 1 1 36 36 37 6 6 22 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 23 39 10 15 15 24 10 11 11 9 12 12 8 13 13 7 14 14 19 25 26 25 26 26 16 27 27 17 28 28 29 30 31 30 31 31 5 18 18 12 17 17 16 32 32 20 21 21 4 11 11 22 33 33 18 34 34 24 35 35 36 37 38 37 38 38 22 40 40 117.0453 111.9027 107.904 127.1589 124.9141 116.3695 107.6142 126.2089 126.1765 107.3918 133.0727 119.5354 107.6361 131.7066 120.6528 109.4498 123.7601 126.7897 111.5559 111.2034 110.2254 108.4894 107.9229 107.2876 119.6479 116.8189 123.5332 118.7915 122.6708 118.3825 112.215 110.5958 111.2384 107.5454 106.1575 108.8962 117.9718 117.3111 124.7142 119.7108 119.9045 120.3846 120.986 119.0332 119.9729 120.8078 120.8242 118.368 123.2351 112.8237 123.9081 119.5105 121.384 119.1047 123.8068 113.5713 122.5448 117.9021 121.0282 121.0696 111.6012 111.5926 107.1404 112.3375 106.8958 106.9029 124.043 115.176 120.781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 39 39 10 10 15 15 9 9 15 15 9 9 10 10 24 24 21 21 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 5 5 8 8 5 5 5 7 7 7 7 7 25 25 26 26 8 8 27 27 9 9 28 28 2 2 5 5 1 1 12 12 15 15 21 21 15 15 20 20 18 18 33 33 20 20 35 35 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 16 16 23 23 23 19 19 9 9 9 9 10 10 10 10 15 15 15 15 21 21 24 24 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 12 17 36 37 38 4 11 8 13 8 13 7 14 7 14 2 18 2 18 18 34 22 40 9 12 9 12 5 14 5 14 19 25 26 19 25 26 5 13 5 13 16 27 16 27 17 28 17 28 29 30 31 29 30 31 3 4 3 4 3 4 1 17 1 17 16 32 16 32 20 21 20 21 13 32 13 32 22 33 22 33 6 34 6 34 24 35 24 35 6 40 6 40 0.0932 -179.9979 63.2575 -63.35 179.9518 0.7577 178.7372 -0.581 -179.7917 -178.8958 1.8934 0.672 -179.5424 179.0342 -1.1802 -149.3536 30.0058 32.602 -148.0385 0.0118 176.8839 -0.0164 179.9569 0.1263 -179.7544 179.9056 0.025 -0.4942 179.7284 179.7263 -0.0511 -90.0022 148.7333 29.8766 89.7373 -31.5272 -150.3839 0.2803 179.5954 -179.8199 -0.5048 -179.911 0.1801 0.2199 -179.689 179.6087 4.2139 0.483 -174.9118 164.8136 -75.0978 46.0486 -15.4389 104.6497 -134.2039 177.0992 -4.9372 -60.0713 117.8923 55.8716 -126.1648 179.9887 0.0802 -0.1088 179.9827 -0.1794 -179.1615 175.4147 -3.5674 29.3558 -150.6464 -150.0075 29.9903 179.9917 -1.0357 -0.1001 178.8726 -179.9998 0.3348 0.0023 -179.6631 179.997 3.3982 -0.0052 -176.6039 -0.0065 -179.9175 179.6666 -0.2444 0.0142 -179.9577 179.9251 -0.0468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13382 LenP2D= 42442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00194 0.00812 0.00969 0.01307 0.01358 0.01513 0.01770 0.01772 0.01898 0.01968 0.02004 0.02028 0.02053 0.02098 0.02145 0.02168 0.02175 0.02209 0.02236 0.02243 0.02254 0.02269 0.02296 0.02324 0.02404 0.02614 0.02803 0.03933 0.04709 0.04917 0.05857 0.06703 0.07192 0.07475 0.09730 0.09936 0.10693 0.13341 0.14372 0.15396 0.15799 0.15977 0.15991 0.15999 0.16003 0.16005 0.16010 0.16033 0.16056 0.16062 0.16121 0.16294 0.20143 0.21836 0.22063 0.22488 0.23133 0.23319 0.23470 0.24289 0.24518 0.24676 0.24778 0.24900 0.24992 0.25109 0.25478 0.26485 0.30801 0.31204 0.31677 0.33774 0.33997 0.34046 0.34197 0.34209 0.34246 0.34363 0.34437 0.34457 0.34576 0.34884 0.35112 0.35245 0.35396 0.35472 0.35547 0.35702 0.35938 0.37726 0.38864 0.40977 0.41393 0.42804 0.43530 0.43812 0.44105 0.44978 0.45120 0.46089 0.46310 0.47343 0.48280 0.48661 0.49329 0.51117 0.51660 0.52486 0.53850 0.54005 0.55546 0.88620 0.91712 RFO step: Lambda=-2.51207065D-07. 1 2 3 0.00215247 0.00000323 0.00000000 0.00000298 0.00000122 0.00000122 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 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 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 2.65549 2.76595 2.39126 2.65671 1.88262 2.35949 2.71463 2.71392 2.68795 2.57703 2.58380 2.75171 2.62860 2.85912 2.69783 2.67773 2.66868 2.83706 2.88111 2.08264 2.08494 2.66818 2.06556 2.65728 2.06343 2.08232 2.08500 2.08733 2.83150 2.69276 2.06673 2.67986 2.68665 2.66250 2.06874 2.06979 2.67493 2.06746 2.09313 2.09347 2.07839 2.07092 2.04669 1.90585 1.89048 2.22640 2.16003 2.04949 1.89211 2.18560 2.20548 1.87888 2.29570 2.10824 1.87057 2.29995 2.11019 1.89240 2.14005 2.24896 1.94367 1.93037 1.92159 1.87342 1.90088 1.89247 2.05810 2.09306 2.13197 2.06268 2.13746 2.08305 1.91479 1.95244 1.94809 1.91235 1.87766 1.85620 2.11609 2.10332 2.06221 2.17183 1.99901 2.11233 2.11357 2.10777 2.06183 2.07260 2.14022 2.06291 2.13086 1.94312 2.20903 2.07769 2.07977 2.12567 2.15257 2.02188 2.10867 2.06979 2.11532 2.09806 1.94267 1.94334 1.83629 1.90973 1.91598 1.91463 2.15323 2.01936 2.11059 0.00555 3.14131 1.05536 -1.08063 3.12959 0.03517 -3.08717 0.02372 -3.04066 3.04762 -0.01676 -0.02402 -3.10685 -3.05342 0.14693 -2.54581 0.65553 0.46129 -2.62055 0.00211 3.13126 -0.02330 3.12394 0.00006 3.11169 3.14095 -0.03060 0.01471 3.09274 -3.12618 -0.04815 -1.43671 2.76483 0.67364 1.70407 -0.37758 -2.46877 -0.01469 3.05981 -3.13018 -0.05568 -3.08199 0.07092 0.02637 -3.10391 3.10020 -0.04028 0.04460 -3.09587 2.88715 -1.26999 0.80758 -0.18283 1.94321 -2.26241 1.63803 -1.48324 -2.52990 0.63201 -0.48439 2.67752 -3.13609 0.01169 -0.00608 -3.14149 -0.00644 3.13096 3.13407 -0.01172 0.54922 -2.45897 -2.65167 0.62333 3.12519 -0.01232 -0.02201 3.12367 -3.05145 0.07940 -0.03730 3.09354 3.03695 -0.09160 0.02806 -3.10050 0.01814 -3.12894 -3.11241 0.02370 0.01319 -3.13434 -3.12298 0.01268 0.00007 0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00006 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00011 -0.00008 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00007 -0.00011 -0.00001 0.00001 0.00001 0.00009 0.00012 -0.00004 -0.00003 -0.00010 0.00001 -0.00019 -0.00005 -0.00001 0.00004 -0.00005 0.00004 -0.00002 0.00009 -0.00006 0.00001 0.00000 -0.00003 0.00001 -0.00007 0.00005 -0.00006 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00004 -0.00021 0.00026 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00001 0.00005 -0.00004 -0.00003 0.00005 -0.00006 0.00046 0.00023 -0.00024 0.00001 -0.00037 -0.00011 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00009 0.00003 -0.00008 -0.00006 -0.00014 0.00014 0.00016 -0.00005 -0.00011 -0.00005 0.00002 0.00002 -0.00004 0.00009 -0.00005 0.00012 -0.00011 0.00000 0.00004 0.00005 -0.00010 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00096 0.00084 -0.00045 -0.00051 -0.00050 -0.00032 -0.00022 0.00002 -0.00022 0.00028 0.00003 -0.00008 0.00023 -0.00029 0.00003 0.00007 0.00003 0.00034 0.00029 0.00014 0.00014 -0.00003 -0.00006 -0.00010 0.00013 -0.00009 0.00014 0.00011 -0.00021 0.00010 -0.00022 0.00056 0.00010 0.00024 0.00057 0.00011 0.00025 0.00005 0.00026 -0.00016 0.00006 -0.00039 -0.00032 -0.00013 -0.00006 0.00031 0.00012 0.00004 -0.00015 0.00353 0.00354 0.00369 0.00390 0.00392 0.00406 -0.00048 -0.00038 0.00008 0.00018 -0.00023 -0.00013 -0.00001 0.00012 -0.00008 0.00005 -0.00005 -0.00016 0.00013 0.00002 -0.00009 -0.00014 -0.00004 -0.00008 0.00009 0.00019 -0.00002 0.00008 0.00000 0.00003 0.00003 0.00007 -0.00010 -0.00010 -0.00015 -0.00015 0.00007 0.00005 0.00004 0.00001 -0.00008 -0.00004 -0.00005 -0.00002 0.00014 0.00008 0.00000 0.00000 0.00002 0.00007 0.00005 0.00013 -0.00004 0.00004 0.00000 0.00005 0.00008 0.00024 0.00005 0.00006 0.00000 0.00000 0.00002 -0.00018 0.00010 -0.00002 0.00000 -0.00002 0.00007 0.00002 0.00003 0.00008 0.00015 0.00009 0.00001 0.00000 0.00008 0.00003 0.00001 0.00000 0.00006 0.00002 0.00002 0.00000 0.00004 0.00001 -0.00008 -0.00004 0.00004 0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00007 0.00004 -0.00010 0.00008 -0.00003 0.00002 0.00000 -0.00006 0.00016 -0.00012 -0.00025 0.00012 -0.00038 -0.00007 0.00027 0.00034 -0.00012 0.00001 0.00011 -0.00006 -0.00002 0.00007 -0.00022 0.00000 0.00002 0.00014 -0.00002 0.00009 0.00001 0.00011 -0.00011 0.00010 -0.00015 0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00011 0.00002 0.00008 0.00003 -0.00010 -0.00003 0.00009 -0.00007 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00005 0.00001 -0.00001 0.00007 -0.00005 0.00002 0.00004 -0.00007 0.00040 0.00070 -0.00089 -0.00087 -0.00084 0.00107 0.00102 -0.00006 0.00009 0.00049 0.00064 -0.00030 0.00011 -0.00083 -0.00041 -0.00020 -0.00049 0.00043 0.00014 -0.00017 0.00027 0.00000 0.00034 -0.00059 -0.00002 0.00004 0.00060 0.00055 0.00010 -0.00009 -0.00053 -0.00298 -0.00281 -0.00307 -0.00225 -0.00208 -0.00233 0.00039 0.00026 -0.00010 -0.00023 -0.00025 -0.00030 0.00037 0.00032 -0.00018 0.00000 -0.00001 0.00017 0.00089 0.00092 0.00105 0.00140 0.00143 0.00155 -0.00114 -0.00120 -0.00119 -0.00125 -0.00069 -0.00074 0.00003 -0.00029 0.00008 -0.00024 0.00009 0.00003 -0.00008 -0.00013 0.00002 0.00045 0.00030 0.00074 -0.00023 -0.00018 0.00006 0.00011 0.00033 0.00020 -0.00010 -0.00022 -0.00021 -0.00068 0.00022 -0.00025 -0.00005 -0.00006 0.00007 0.00007 0.00011 -0.00025 0.00011 -0.00025 0.00019 0.00001 -0.00007 -0.00012 0.00001 0.00009 0.00006 0.00022 0.00009 0.00000 -0.00003 -0.00005 0.00009 0.00006 -0.00001 0.00005 0.00004 -0.00005 0.00007 -0.00019 0.00019 -0.00008 0.00001 -0.00003 0.00003 0.00004 -0.00004 0.00013 0.00009 0.00006 0.00000 0.00000 0.00006 0.00001 0.00001 0.00001 0.00008 0.00002 0.00001 0.00000 0.00004 0.00001 -0.00011 0.00001 0.00000 -0.00019 0.00027 -0.00002 0.00002 0.00006 -0.00008 0.00007 -0.00015 0.00010 -0.00002 0.00007 -0.00004 -0.00008 0.00022 -0.00018 0.00020 0.00035 -0.00061 -0.00005 -0.00010 0.00023 -0.00012 0.00002 0.00009 -0.00003 -0.00006 0.00009 -0.00012 0.00004 -0.00007 0.00009 -0.00016 0.00023 0.00016 0.00007 -0.00021 0.00005 -0.00013 0.00007 0.00001 0.00006 -0.00007 0.00016 -0.00021 0.00001 0.00012 0.00008 -0.00020 -0.00004 0.00007 -0.00003 0.00002 0.00005 -0.00006 0.00002 0.00003 -0.00004 -0.00004 0.00007 0.00004 0.00001 0.00000 -0.00008 0.00001 0.00006 -0.00007 0.00136 0.00154 -0.00134 -0.00138 -0.00134 0.00075 0.00080 -0.00004 -0.00013 0.00077 0.00067 -0.00039 0.00034 -0.00112 -0.00039 -0.00013 -0.00047 0.00077 0.00043 -0.00003 0.00042 -0.00002 0.00028 -0.00069 0.00011 -0.00005 0.00074 0.00066 -0.00011 0.00002 -0.00075 -0.00242 -0.00271 -0.00283 -0.00168 -0.00197 -0.00209 0.00043 0.00052 -0.00025 -0.00017 -0.00065 -0.00063 0.00024 0.00026 0.00013 0.00012 0.00003 0.00001 0.00442 0.00446 0.00474 0.00530 0.00534 0.00562 -0.00163 -0.00157 -0.00111 -0.00106 -0.00092 -0.00087 0.00003 -0.00017 0.00000 -0.00019 0.00003 -0.00013 0.00005 -0.00011 -0.00008 0.00032 0.00026 0.00065 -0.00014 0.00001 0.00004 0.00019 0.00033 0.00023 -0.00006 -0.00016 -0.00031 -0.00077 0.00007 -0.00039 0.00002 -0.00001 0.00011 0.00009 0.00003 -0.00029 0.00006 -0.00026 2.65568 2.76595 2.39119 2.65660 1.88263 2.35958 2.71468 2.71414 2.68804 2.57703 2.58377 2.75166 2.62869 2.85917 2.69782 2.67778 2.66872 2.83701 2.88117 2.08244 2.08513 2.66810 2.06557 2.65725 2.06346 2.08236 2.08495 2.08746 2.83159 2.69281 2.06674 2.67986 2.68671 2.66251 2.06875 2.06980 2.67500 2.06748 2.09315 2.09347 2.07843 2.07093 2.04657 1.90587 1.89048 2.22621 2.16030 2.04947 1.89213 2.18565 2.20540 1.87895 2.29555 2.10833 1.87055 2.30002 2.11015 1.89232 2.14027 2.24878 1.94387 1.93071 1.92097 1.87337 1.90078 1.89271 2.05799 2.09308 2.13206 2.06265 2.13740 2.08314 1.91467 1.95248 1.94802 1.91244 1.87751 1.85643 2.11626 2.10338 2.06200 2.17188 1.99888 2.11240 2.11358 2.10783 2.06177 2.07275 2.14000 2.06293 2.13097 1.94320 2.20883 2.07766 2.07983 2.12564 2.15259 2.02193 2.10861 2.06981 2.11535 2.09802 1.94264 1.94341 1.83634 1.90974 1.91598 1.91455 2.15324 2.01942 2.11051 0.00690 -3.14033 1.05402 -1.08201 3.12825 0.03592 -3.08636 0.02368 -3.04079 3.04838 -0.01609 -0.02441 -3.10651 -3.05454 0.14654 -2.54594 0.65507 0.46206 -2.62012 0.00208 3.13168 -0.02332 3.12422 -0.00063 3.11180 3.14090 -0.02985 0.01537 3.09262 -3.12616 -0.04891 -1.43913 2.76211 0.67081 1.70239 -0.37955 -2.47085 -0.01425 3.06033 -3.13043 -0.05585 -3.08264 0.07029 0.02661 -3.10365 3.10033 -0.04016 0.04463 -3.09586 2.89157 -1.26553 0.81231 -0.17753 1.94856 -2.25679 1.63641 -1.48482 -2.53101 0.63095 -0.48531 2.67665 -3.13606 0.01152 -0.00608 3.14151 -0.00641 3.13083 3.13411 -0.01183 0.54915 -2.45865 -2.65141 0.62398 3.12505 -0.01230 -0.02197 3.12386 -3.05112 0.07963 -0.03737 3.09339 3.03664 -0.09238 0.02813 -3.10089 0.01816 -3.12895 -3.11230 0.02378 0.01322 -3.13463 -3.12292 0.01242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000023 0.009030 0.002153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.046036e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 14 15 16 17 18 18 20 20 21 22 22 23 23 23 24 16 23 15 19 39 19 9 10 15 21 24 8 10 11 9 12 13 14 19 25 26 16 27 17 28 29 30 31 18 17 32 20 21 22 33 34 24 35 36 37 38 40 1.4052 1.4637 1.2654 1.4059 0.9962 1.2486 1.4365 1.4361 1.4224 1.3637 1.3673 1.4561 1.391 1.513 1.4276 1.417 1.4122 1.5013 1.5246 1.1021 1.1033 1.4119 1.093 1.4062 1.0919 1.1019 1.1033 1.1046 1.4984 1.4249 1.0937 1.4181 1.4217 1.4089 1.0947 1.0953 1.4155 1.0941 1.1076 1.1078 1.0998 1.0959 -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 = 0.0|-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 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 16 19 9 9 10 21 8 8 10 7 7 9 5 5 8 5 5 7 7 7 7 19 19 25 8 8 16 9 9 17 10 10 10 29 29 30 2 2 5 1 1 12 13 13 16 15 15 20 3 3 4 18 18 22 6 6 18 20 20 24 1 1 1 36 36 37 6 6 22 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 23 39 10 15 15 24 10 11 11 9 12 12 8 13 13 7 14 14 19 25 26 25 26 26 16 27 27 17 28 28 29 30 31 30 31 31 5 18 18 12 17 17 16 32 32 20 21 21 4 11 11 22 33 33 18 34 34 24 35 35 36 37 38 37 38 38 22 40 40 117.2664 109.1972 108.3167 127.5632 123.7607 117.4271 108.4099 125.2254 126.3647 107.6518 131.5339 120.793 107.1758 131.7775 120.9048 108.4268 122.6158 128.8559 111.3641 110.6018 110.0989 107.339 108.9125 108.4308 117.9206 119.9233 122.1528 118.1828 122.4674 119.3498 109.7094 111.8668 111.6174 109.5698 107.5822 106.3523 121.2432 120.5113 118.156 124.4367 114.5348 121.0277 121.0989 120.7665 118.1342 118.7511 122.6253 118.1962 122.0891 111.3324 126.5681 119.0431 119.1618 121.7922 123.3332 115.845 120.8179 118.5904 121.1989 120.2099 111.307 111.345 105.2119 109.4197 109.7773 109.7003 123.371 115.7006 120.9276 -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 = 0.0001|-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 = 0.0001|-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 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 23 23 16 16 16 39 39 10 10 15 15 9 9 15 15 9 9 10 10 24 24 21 21 10 10 11 11 8 8 11 11 8 8 8 10 10 10 7 7 12 12 7 7 9 9 5 5 8 8 5 5 5 7 7 7 7 7 25 25 26 26 8 8 27 27 9 9 28 28 2 2 5 5 1 1 12 12 15 15 21 21 15 15 20 20 18 18 33 33 20 20 35 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 16 16 23 23 23 19 19 9 9 9 9 10 10 10 10 15 15 15 15 21 21 24 24 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 12 17 36 37 38 4 11 8 13 8 13 7 14 7 14 2 18 2 18 18 34 22 40 9 12 9 12 5 14 5 14 19 25 26 19 25 26 5 13 5 13 16 27 16 27 17 28 17 28 29 30 31 29 30 31 3 4 3 4 3 4 1 17 1 17 16 32 16 32 20 21 20 21 13 32 13 32 22 33 22 33 6 34 6 34 24 35 24 35 6 40 6 0.3178 -180.0161 60.4677 -61.9156 179.3121 2.0149 -176.8816 1.3591 -174.217 174.6157 -0.9603 -1.3763 -178.0096 -174.9481 8.4186 -145.8644 37.5593 26.43 -150.1464 0.1209 179.408 -1.335 178.9886 0.0032 178.2868 179.9634 -1.753 0.8427 177.2008 -179.117 -2.7589 -82.3172 158.4129 38.5968 97.636 -21.6339 -141.45 -0.8417 175.3143 -179.346 -3.1901 -176.585 4.0634 1.511 -177.8407 177.6281 -2.3076 2.5553 -177.3804 165.4216 -72.7651 46.2708 -10.4755 111.3378 -129.6263 93.8525 -84.9835 -144.9526 36.2114 -27.7537 153.4103 -179.6846 0.6699 -0.3483 180.0061 -0.369 179.3908 179.5688 -0.6714 31.4681 -140.8885 -151.9294 35.7139 179.0602 -0.7057 -1.2611 178.973 -174.8352 4.5492 -2.1373 177.247 174.0046 -5.2484 1.6077 -177.6453 1.0393 -179.2749 -178.3282 1.3576 0.7557 -179.5843 -178.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-3457.8743 -796.9457 27.3627 310.4802 77.0312 54.2084 78.8324 31.5191 -1572.6609 -1233.3296 -708.7822 122.8864 41.2194 46.1775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.793083 0.000000 5.340247 7.351244 0.000000 7.105177 6.507770 2.323892 0.000000 5.625155 2.343414 5.306818 4.979646 0.000000 7.191575 4.772569 8.316120 8.029475 4.382475 0.000000 5.093372 4.232163 3.262184 3.270221 2.293527 6.286085 0.000000 3.748381 4.581373 3.607478 4.275551 2.304983 5.694886 1.456144 0.000000 4.209099 3.638060 4.899113 5.207156 1.436520 4.461713 2.327920 1.427629 0.000000 6.041722 2.925533 4.459482 3.843651 1.436145 5.615068 1.390993 2.309667 2.328692 0.000000 5.701859 5.470579 2.420823 2.480262 3.765517 7.694530 1.512980 2.636467 3.790534 2.592226 0.000000 2.492430 5.928248 3.477512 4.862832 3.653560 6.449638 2.620018 1.416996 2.473307 3.701728 3.273261 0.000000 3.693362 4.399352 5.869055 6.457422 2.600204 4.083448 3.671035 2.470514 1.412204 3.718413 5.061751 2.879170 0.000000 7.527567 2.865427 5.221540 3.952619 2.576957 6.320415 2.609412 3.781755 3.765449 1.501306 3.230824 5.140762 5.109346 0.000000 6.718006 1.265399 6.671488 6.094458 1.422403 3.824193 3.654868 3.690648 2.564795 2.521148 5.064992 4.979037 3.245439 3.042227 0.000000 1.405223 6.406570 4.718870 6.156176 4.220381 6.157622 3.837101 2.423861 2.809260 4.678359 4.667801 1.411939 2.465296 6.174307 5.338109 0.000000 2.380770 5.760995 5.775996 6.845805 3.812954 5.064284 4.240352 2.810143 2.418132 4.682770 5.398771 2.469443 1.406169 6.159046 4.628298 1.424945 0.000000 6.864045 2.402414 7.502536 7.051472 2.505937 2.451882 4.763033 4.456059 3.112566 3.804895 6.232127 5.549167 3.215361 4.408240 1.498365 5.579789 4.584397 0.000000 6.049125 6.354495 1.405872 1.248590 4.562308 7.908805 2.508825 3.381928 4.530745 3.473260 1.524616 3.795844 5.733940 3.968247 5.842669 5.146969 5.970683 6.832007 0.000000 7.860569 2.896745 8.886569 8.410386 3.741949 2.843476 6.034006 5.711680 4.324931 5.012605 7.502297 6.753560 4.186030 5.452301 2.510042 6.643434 5.497896 1.418122 8.194764 0.000000 6.533728 3.619459 7.226280 6.879022 3.031252 1.363705 4.980564 4.503811 3.263599 4.256057 6.405289 5.422117 3.194152 4.996091 2.561909 5.344302 4.370761 1.421713 6.718357 2.436716 0.000000 8.420295 4.264489 9.818975 9.403869 4.916683 2.449962 7.173617 6.708455 5.298745 6.231812 8.657226 7.618180 4.897770 6.714288 3.799261 7.320805 6.062917 2.436420 9.224028 1.408936 2.774332 0.000000 1.463676 8.697523 4.866459 6.937536 6.452841 8.411022 5.407629 4.292355 5.124626 6.573849 5.627427 2.877469 4.911834 7.988866 7.687433 2.449806 3.723109 8.006197 5.823204 9.092218 7.675397 9.731419 0.000000 8.077286 5.000155 9.519500 9.190593 5.127990 1.367286 7.233380 6.654258 5.308569 6.437037 8.693439 7.440024 4.811588 7.040889 4.269536 7.063571 5.831672 2.774866 9.051529 2.428488 2.333855 1.415510 9.379907 0.000000 6.729243 5.401814 3.266213 2.674714 4.120957 8.222348 2.162670 3.503207 4.463062 2.756647 1.102084 4.290150 5.805582 2.877812 5.250477 5.659902 6.290461 6.559267 2.130859 7.754092 6.892361 8.987733 6.663275 9.146230 0.000000 5.278278 6.180743 2.472791 3.295962 4.396673 8.337497 2.157231 2.833001 4.144193 3.394824 1.103302 3.044340 5.252698 4.168662 5.739798 4.422968 5.347787 6.879410 2.152244 8.110240 7.071720 9.262176 5.019977 9.314649 1.789055 0.000000 2.798054 6.733005 2.801008 4.576037 4.482268 7.436608 2.932127 2.178964 3.460662 4.226959 3.046628 1.093048 3.972064 5.541074 5.867482 2.197946 3.471313 6.541857 3.405113 7.779359 6.397144 8.672687 2.589253 8.475342 4.097988 2.564728 0.000000 4.542851 4.234989 6.886726 7.293812 2.959510 3.424403 4.525030 3.473540 2.200493 4.291493 5.982604 3.970665 1.091918 5.533487 3.106501 3.447527 2.162115 2.662209 6.667147 3.371001 2.726669 3.944451 5.857413 3.927780 6.638642 6.244290 5.063664 0.000000 7.838155 3.961001 4.746139 3.219156 3.460496 7.200068 2.752780 4.134460 4.450929 2.141022 2.821400 5.366124 5.850064 1.101917 4.106964 6.555328 6.755169 5.434846 3.384703 6.529344 5.887738 7.763750 8.107505 8.010621 2.229465 3.812891 5.555968 6.399211 0.000000 8.054085 2.597285 6.086036 4.912928 2.999023 6.782997 3.283997 4.375846 4.240659 2.169135 3.882668 5.726171 5.498293 1.103333 3.166026 6.697975 6.598541 4.620293 4.846881 5.442000 5.471755 6.786452 8.558225 7.323760 3.371984 4.668772 6.157721 5.821347 1.801675 0.000000 8.069091 2.710983 5.786441 4.291436 2.827599 5.821760 3.373427 4.382965 4.135012 2.166990 4.087025 5.764752 5.385112 1.104569 2.927655 6.695870 6.536777 4.084656 4.541682 5.092322 4.580958 6.257700 8.619000 6.526918 3.814093 5.094532 6.242041 5.664106 1.780346 1.767386 0.000000 2.543645 6.524591 6.735783 7.889074 4.753051 5.263731 5.333076 3.903155 3.420898 5.726631 6.479438 3.442099 2.178716 7.183887 5.388750 2.167092 1.093669 5.110399 7.018270 5.833793 4.824660 6.193423 4.004621 5.898866 7.377003 6.380908 4.355280 2.500871 7.820681 7.585230 7.512945 0.000000 8.371587 2.643494 9.312810 8.774540 4.020161 3.937648 6.268348 6.073267 4.741533 5.169741 7.691228 7.169293 4.711646 5.455157 2.697579 7.133172 6.032896 2.173123 8.535691 1.094731 3.429075 2.192883 9.572210 3.437233 7.821822 8.268856 8.168686 3.951862 6.556037 5.223386 5.177910 6.399978 0.000000 6.008842 3.947841 6.269053 5.962838 2.785038 2.088446 4.342374 3.882323 2.874744 3.803856 5.680473 4.760531 3.037312 4.642835 2.810881 4.818431 4.076935 2.194638 5.822391 3.440059 1.095283 3.868905 7.027687 3.307969 6.248328 6.370928 5.656236 2.941855 5.395752 5.309000 4.272954 4.668061 4.349067 0.000000 9.295334 4.975372 10.878253 10.447773 5.880216 3.427034 8.157647 7.697597 6.277016 7.181760 9.641981 8.591162 5.814591 7.592268 4.692049 8.238543 6.934279 3.439577 10.265578 2.186099 3.867576 1.094053 10.641138 2.181531 9.930901 10.226838 9.656716 4.807529 8.662198 7.557896 7.132805 6.972513 2.552516 4.961582 0.000000 2.132464 8.730828 4.097547 6.232095 6.412825 8.339553 5.188537 4.207978 5.165654 6.407225 5.270824 2.853159 5.138170 7.762732 7.705551 2.766608 4.090179 8.042535 5.191409 9.231404 7.592314 9.867520 1.107639 9.421042 6.342246 4.756468 2.368998 6.128720 7.782611 8.446763 8.337334 4.506594 9.774803 6.819501 10.835533 0.000000 2.133069 8.609285 4.753258 6.829608 6.438822 8.914505 5.187867 4.228908 5.198713 6.410821 5.250353 2.869466 5.156079 7.770354 7.711080 2.777564 4.097317 8.210854 5.635102 9.283601 8.056223 10.051060 1.107816 9.840540 6.207179 4.479605 2.389024 6.141204 7.834348 8.248677 8.515635 4.503271 9.649704 7.439306 10.945218 1.808336 0.000000 2.048605 9.688572 5.823856 7.955793 7.465571 9.118929 6.504130 5.358003 6.099955 7.652427 6.711224 3.950881 5.728073 9.078759 8.653160 3.328464 4.429000 8.875319 6.858785 9.903842 8.491873 10.454168 1.099838 10.053022 7.741788 6.070358 3.682452 6.591034 9.206953 9.638343 9.694589 4.468324 10.405142 7.876778 11.328520 1.805800 1.805092 0.000000 5.883739 7.980309 0.996239 2.399863 5.958840 8.597188 4.065990 4.382503 5.578802 5.147874 3.287196 4.229180 6.499135 5.814030 7.273184 5.354582 6.385922 8.007638 1.972321 9.415808 7.589650 10.270565 5.361800 9.860067 4.033028 3.447963 3.585991 7.484241 5.288891 6.752570 6.244368 7.298077 9.913236 6.569719 11.348848 4.454363 5.385994 6.235748 0.000000 8.724850 6.077135 10.386586 10.100420 6.190837 2.090463 8.246774 7.606886 6.285991 7.495175 9.695419 8.299883 5.677057 8.102597 5.364629 7.818206 6.561401 3.870052 9.983457 3.431978 3.306756 2.190698 10.051826 1.095883 10.182388 10.305913 9.330796 4.775700 9.053736 8.405440 7.552194 6.490292 4.363718 4.172736 2.529272 10.091781 10.588434 10.650016 10.673867 0.000000 0.3154923 0.1652755 0.1230784 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13358 LenP2D= 42171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.04197410858 -1104.17562804179 -0.133653933210 -1104.29105587803 -0.115427836242 -1103.64223465277 0.648821225268 -1104.43454927766 -0.792314624893 -1104.48145727804 -0.046908000382 -1104.48799117155 -0.006533893514 -1104.48884068408 -0.000849512521 -1104.48891898475 -0.000078300674 -1104.48893275041 -0.000013765664 -1104.48890992271 0.000022827705 -1104.48891033921 -0.000000416501 -1104.48891028876 0.000000050446 -1104.48891057659 -0.000000287830 -1104.48891059602 -0.000000019424 -1104.48891059714 -0.000000001119 -1104.48891059721 -0.000000000074 -1104.48891059723 -0.000000000021 -1104.48891059725 -0.000000000022 -1104.48891060 19 1.101103788127e+03 -6.565722574811e+03 2.366475832021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88673609e-01 1.98146663e-01 -5.44290160e-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 8 8 8 8 7 7 6 6 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 -0.007783771 -0.035237240 0.001697015 -0.014613254 0.055015377 -0.031501288 0.028490071 0.007141037 -0.013512993 -0.018817051 -0.002958970 0.036894877 -0.029084613 -0.017003640 0.014458844 0.000496484 -0.003603962 0.010040240 0.008972825 0.009481924 -0.004855926 0.007549202 -0.025865310 0.003401138 -0.015180740 -0.026128078 0.004478716 0.017049050 0.029203849 -0.005892729 0.005773562 -0.000688769 -0.001309022 0.002592783 0.023236460 -0.002242150 0.000112131 0.002498865 -0.006841043 -0.001928499 0.006702463 0.000972709 0.004639053 -0.016755041 0.002400655 0.019259060 0.022800837 0.001025862 -0.024149407 -0.008178053 -0.001931878 0.025175521 -0.007660834 -0.005223453 -0.010348185 -0.002255475 -0.020442480 -0.014542144 0.009132517 -0.019756570 0.006396735 -0.009743787 0.029450378 -0.008543509 0.005056496 -0.008565011 0.014572849 -0.013521323 0.001699908 -0.008211259 -0.014279832 0.015872095 0.003805276 0.004829929 -0.003393693 0.006015379 -0.001401688 -0.004416089 0.006540794 -0.003228512 0.000549649 -0.006146060 -0.000221990 0.001416660 0.006959744 -0.001282655 0.002017986 -0.005466388 0.004275504 -0.004011579 -0.005950702 0.003916808 0.000020255 -0.000114049 -0.004902410 0.000428700 0.003593164 0.004643105 -0.004626756 0.008335104 0.000502315 -0.000557737 -0.006201291 -0.000281217 -0.001942668 0.003135075 0.008080281 0.003718626 0.003702079 0.007593624 -0.004345596 -0.001823400 -0.006331092 0.000273460 0.001734806 0.002063498 0.011428451 -0.005996428 -0.004645013 0.003122439 0.055015377 0.013029770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.51948100144 -1104.51951466458 -0.000033663146 -1104.51951250233 0.000002162248 -1104.51951498572 -0.000002483381 -1104.51951502386 -0.000000038140 -1104.51951503881 -0.000000014954 -1104.51951503980 -0.000000000994 -1104.51951503986 -0.000000000056 -1104.51951503992 -0.000000000056 -1104.51951504 9 1.099353336402e+03 -6.505819916313e+03 2.337523755019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 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 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 -18.821049 -18.792571 -18.776104 -18.767063 -14.069601 -14.016637 -10.048239 -10.031773 -9.965742 -9.957374 -9.956197 -9.955646 -9.951230 -9.947917 -9.946857 -9.942909 -9.935354 -9.932367 -9.922063 -9.919860 -9.917277 -9.908438 -9.906492 -9.898716 -1.025232 -0.979773 -0.968097 -0.945836 -0.905943 -0.882970 -0.782132 -0.763808 -0.752191 -0.721212 -0.700489 -0.695476 -0.682083 -0.654563 -0.617883 -0.614840 -0.591394 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22.582266 22.594060 22.621890 22.628349 22.638263 22.680696 22.708142 22.721319 22.768378 22.823715 31.500957 31.533460 41.435243 41.509676 41.535604 41.562969 29.116382 29.116448 29.117131 29.116796 22.044438 22.046338 15.957629 15.956386 15.956653 15.953953 15.955791 15.955816 15.958286 15.953270 15.953020 15.954640 15.954994 15.955025 15.953421 15.951731 15.954508 15.953104 15.954654 15.955366 2.514363 2.442544 2.537093 2.859696 2.005744 1.831515 1.661289 1.635021 1.660774 1.645360 1.631506 1.635419 1.680757 1.548164 1.645749 1.751787 1.591314 1.757756 1.778884 1.587687 1.613888 1.360745 1.311574 1.578048 1.537180 1.501232 1.531766 1.460969 1.348765 1.785608 1.629468 1.284950 1.170763 1.495158 1.484198 1.711156 1.460688 1.226886 1.412834 1.447716 1.385055 1.602657 1.208886 1.419526 2.108464 1.366055 1.445922 1.589466 1.542362 1.471168 2.396127 2.103455 1.365913 1.317675 1.792004 1.461963 2.194277 2.248090 1.981418 1.436579 1.737814 1.789392 1.594102 2.055518 1.831081 1.679170 1.824723 1.821239 1.519468 1.906036 1.852769 1.333578 1.343086 1.418164 1.374390 1.681100 1.369412 1.580782 1.530748 1.609659 1.470322 1.332713 1.433861 1.402482 1.336093 1.465582 1.701681 1.638750 1.658507 1.207481 1.513552 1.809713 1.567424 1.440074 1.540826 1.426121 1.293066 1.413615 1.395049 1.543964 1.173981 1.535974 1.630405 1.448480 1.556448 1.455355 1.525435 1.438080 1.481149 1.559453 2.072712 1.449808 1.647680 1.738713 1.761257 1.749819 1.469051 1.598895 1.810002 1.649009 2.006811 1.453829 1.640740 2.241816 1.732085 1.930514 2.095318 1.950612 2.090607 2.063222 2.044299 1.833202 1.788212 2.054040 1.940803 2.095665 2.330285 1.934830 2.083219 2.113438 2.003870 2.202779 2.135271 2.249148 2.878778 2.244321 1.859542 2.125586 2.211290 2.133700 1.964991 1.905368 2.659787 2.519487 2.519442 2.431082 2.423637 2.992123 2.662131 2.265320 2.510769 2.523531 2.391224 2.292598 2.206675 2.388559 2.587817 2.521659 2.340212 2.417151 2.538242 2.474664 2.619221 2.675530 2.399300 2.634148 2.640978 2.687128 2.507024 2.629780 2.725297 2.781019 2.657675 2.548958 2.979850 2.547068 2.817565 2.867166 2.900058 2.737849 2.830684 2.665830 2.839930 2.898564 2.790660 2.872948 2.509300 2.853272 2.719955 2.722113 2.845928 2.854432 2.949522 2.975604 2.720292 2.831561 2.922908 2.857302 2.887709 2.991824 3.007837 2.849305 2.951369 2.842391 2.831232 2.804066 2.851714 3.156353 3.545709 4.205287 4.722531 5.137275 5.157237 5.377388 57.409557 57.407339 57.399376 57.408171 57.409378 57.390503 57.400676 57.407181 57.406176 57.405848 57.396564 57.393263 57.388109 57.401811 57.388508 57.402179 57.394282 57.388189 80.069518 80.071739 105.854785 105.844012 105.844272 105.841056 1.099353336402D+03 PT12756.700S 2017-05-29T17:01:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N C C 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 -0.233824 -0.197357 -0.395052 -0.205329 -0.230366 0.028269 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1.17443 0.81403 0.76086 0.53940 0.90019 0.77555 0.92086 0.02394 0.16068 0.19869 1.17443 0.81395 0.76378 0.55724 0.92669 0.76287 0.88802 0.18183 0.19875 0.16414 1.17440 0.81415 0.75683 0.51496 0.93134 0.79515 0.88829 0.14367 0.17007 -0.00569 1.17435 0.81432 0.74829 0.68703 0.69296 0.97951 0.96300 0.05960 0.22919 0.18814 1.17446 0.81417 0.77239 0.50749 0.88350 0.79270 0.89391 0.12317 0.20240 0.16787 0.50788 0.24741 0.50744 0.24335 0.51280 0.21413 0.51510 0.23024 0.51002 0.25278 0.50444 0.23023 0.50603 0.24483 0.51099 0.23664 0.51005 0.21346 0.51434 0.19722 0.51254 0.24927 0.51165 0.26530 0.51187 0.26776 0.51307 0.24226 0.47282 0.14808 0.51529 0.23508 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 O O O O N N C C 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 -0.264704 -0.211392 -0.416948 -0.222332 -0.290271 0.008160 0.152973 0.187857 0.190507 0.236281 -0.633194 -0.564151 -0.236321 -0.771000 0.055804 0.314737 -0.381367 0.245910 0.205741 -0.268617 -0.431716 -0.183167 -0.536376 -0.332062 0.244707 0.249216 0.273072 0.254657 0.237196 0.265328 0.249147 0.252372 0.276492 0.288442 0.238198 0.223048 0.220363 0.244675 0.379099 0.249632 0.00000 5.20976372e-01 -6.41043623e-01 -4.26926776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3242 -1.6294 -1.0851 2.3634 -104.6318 -148.2106 -145.3452 -1.6998 4.7187 -1.9896 28.0974 -15.4814 -12.6160 -1.6998 4.7187 -1.9896 -48.9064 -33.2630 5.7917 9.4340 -79.0727 1.0429 26.4409 -6.4368 -14.3071 -29.5125 -5926.8493 -3588.5570 -852.3567 41.0556 168.5008 -34.4603 -39.6056 118.7321 43.5295 -1738.3797 -1270.0694 -794.0894 -29.4141 -104.3276 17.8063 0 -1104.519515 9.006E-9 3.869E-5 20.889728,-11.5100568,-9.3796712,-1.2637535,3.5082067,-1.4791934 C01 [X(C18H16N2O4)] 0.5209764 -0.6410436 -0.4269268 @ -0.000014846 -0.000078726 -0.000015422 -0.000020295 -0.000037267 0.000007054 0.000008680 0.000002464 -0.000021929 -0.000032782 0.000044731 0.000003948 -0.000050369 -0.000052575 -0.000049620 -0.000022916 -0.000014126 0.000010250 -0.000000689 -0.000077534 0.000121625 -0.000047160 -0.000000513 -0.000107247 -0.000013563 -0.000010746 0.000050189 -0.000002433 0.000078613 -0.000037680 0.000035016 0.000208640 -0.000025022 0.000034860 -0.000045307 0.000014726 0.000013310 -0.000034133 -0.000014956 0.000032980 0.000015425 -0.000056461 0.000037256 0.000079094 0.000031818 0.000007277 0.000114653 -0.000009664 -0.000016137 0.000005449 0.000002034 -0.000057520 -0.000052535 -0.000041292 0.000043394 -0.000049673 0.000010953 0.000041606 0.000013164 -0.000003272 0.000016952 0.000037706 0.000016381 -0.000014743 0.000008736 -0.000018475 0.000028165 0.000038093 0.000012208 0.000028752 -0.000020225 0.000026288 0.000009482 -0.000045693 0.000017868 -0.000015748 -0.000081403 0.000017803 0.000007407 0.000014734 -0.000001013 -0.000013391 0.000006887 -0.000002570 0.000028416 -0.000004351 0.000014279 -0.000006286 -0.000008520 0.000014902 0.000000359 0.000006894 0.000042129 -0.000000803 -0.000001543 0.000002106 -0.000015637 -0.000001489 -0.000003564 0.000007558 -0.000016105 -0.000006950 -0.000006193 -0.000003914 -0.000008057 -0.000007936 -0.000002555 0.000001236 -0.000000903 -0.000013408 -0.000000826 0.000011553 -0.000016035 0.000000494 -0.000020320 -0.000011034 0.000012329 -0.000012351 0.000004128 -0.000006603 308.20359999999977 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000065627 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18192.inp" -scrdir="/scratch/" chk=000065627-Freq.chk nprocshared=8 mem=31GB #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 000065627 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 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000053 0.021376 0.005983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.324616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.4233286994 272 640 272 85 85 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 40 40 40 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 0 308.20359999999977 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.793083 0.000000 5.340247 7.351244 0.000000 7.105177 6.507769 2.323892 0.000000 5.625155 2.343414 5.306818 4.979645 0.000000 7.191575 4.772569 8.316119 8.029475 4.382474 0.000000 5.093372 4.232163 3.262183 3.270221 2.293528 6.286086 0.000000 3.748382 4.581372 3.607478 4.275550 2.304983 5.694886 1.456143 0.000000 4.209099 3.638060 4.899113 5.207156 1.436521 4.461713 2.327921 1.427629 0.000000 6.041722 2.925534 4.459482 3.843651 1.436145 5.615068 1.390993 2.309666 2.328692 0.000000 5.701860 5.470578 2.420824 2.480262 3.765517 7.694530 1.512980 2.636466 3.790534 2.592225 0.000000 2.492431 5.928248 3.477512 4.862831 3.653560 6.449637 2.620017 1.416996 2.473306 3.701727 3.273261 0.000000 3.693363 4.399352 5.869055 6.457421 2.600203 4.083447 3.671035 2.470515 1.412204 3.718412 5.061751 2.879169 0.000000 7.527566 2.865427 5.221540 3.952619 2.576957 6.320415 2.609412 3.781754 3.765449 1.501306 3.230823 5.140761 5.109346 0.000000 6.718006 1.265400 6.671488 6.094458 1.422403 3.824192 3.654868 3.690648 2.564795 2.521148 5.064992 4.979036 3.245438 3.042227 0.000000 1.405224 6.406570 4.718870 6.156176 4.220381 6.157622 3.837101 2.423862 2.809260 4.678358 4.667802 1.411939 2.465296 6.174306 5.338109 0.000000 2.380771 5.760995 5.775996 6.845805 3.812954 5.064284 4.240352 2.810143 2.418132 4.682770 5.398771 2.469443 1.406170 6.159045 4.628298 1.424945 0.000000 6.864045 2.402414 7.502536 7.051472 2.505937 2.451882 4.763034 4.456059 3.112567 3.804895 6.232127 5.549166 3.215361 4.408240 1.498365 5.579789 4.584397 0.000000 6.049125 6.354495 1.405871 1.248590 4.562309 7.908805 2.508825 3.381928 4.530745 3.473260 1.524617 3.795843 5.733940 3.968247 5.842669 5.146969 5.970683 6.832007 0.000000 7.860569 2.896745 8.886569 8.410385 3.741948 2.843476 6.034006 5.711680 4.324931 5.012605 7.502296 6.753559 4.186029 5.452301 2.510042 6.643434 5.497896 1.418122 8.194764 0.000000 6.533728 3.619459 7.226280 6.879022 3.031252 1.363704 4.980565 4.503812 3.263600 4.256058 6.405290 5.422117 3.194153 4.996092 2.561909 5.344302 4.370761 1.421714 6.718357 2.436716 0.000000 8.420295 4.264489 9.818975 9.403868 4.916683 2.449962 7.173618 6.708455 5.298745 6.231812 8.657226 7.618179 4.897770 6.714288 3.799261 7.320805 6.062917 2.436419 9.224028 1.408936 2.774331 0.000000 1.463675 8.697523 4.866459 6.937537 6.452841 8.411022 5.407629 4.292356 5.124626 6.573849 5.627427 2.877470 4.911834 7.988866 7.687433 2.449806 3.723109 8.006197 5.823204 9.092217 7.675397 9.731419 0.000000 8.077287 5.000155 9.519500 9.190592 5.127990 1.367286 7.233380 6.654258 5.308570 6.437037 8.693439 7.440023 4.811588 7.040889 4.269535 7.063571 5.831673 2.774866 9.051529 2.428488 2.333855 1.415510 9.379907 0.000000 6.729243 5.401814 3.266213 2.674714 4.120957 8.222348 2.162670 3.503207 4.463062 2.756648 1.102084 4.290150 5.805582 2.877811 5.250478 5.659902 6.290461 6.559267 2.130860 7.754092 6.892362 8.987733 6.663276 9.146230 0.000000 5.278278 6.180744 2.472790 3.295962 4.396674 8.337497 2.157231 2.833001 4.144193 3.394824 1.103302 3.044339 5.252698 4.168662 5.739798 4.422968 5.347787 6.879411 2.152244 8.110240 7.071720 9.262176 5.019977 9.314649 1.789055 0.000000 2.798054 6.733005 2.801008 4.576037 4.482268 7.436608 2.932127 2.178964 3.460662 4.226958 3.046629 1.093049 3.972064 5.541073 5.867482 2.197946 3.471313 6.541857 3.405113 7.779359 6.397144 8.672687 2.589254 8.475342 4.097988 2.564727 0.000000 4.542851 4.234989 6.886726 7.293812 2.959510 3.424404 4.525031 3.473540 2.200493 4.291493 5.982604 3.970664 1.091918 5.533487 3.106501 3.447526 2.162114 2.662210 6.667147 3.371001 2.726669 3.944452 5.857413 3.927780 6.638642 6.244290 5.063664 0.000000 7.838155 3.961001 4.746139 3.219156 3.460496 7.200068 2.752780 4.134460 4.450929 2.141023 2.821400 5.366124 5.850064 1.101917 4.106964 6.555329 6.755170 5.434846 3.384704 6.529344 5.887739 7.763750 8.107505 8.010621 2.229466 3.812892 5.555968 6.399211 0.000000 8.054085 2.597285 6.086036 4.912928 2.999023 6.782996 3.283997 4.375845 4.240659 2.169135 3.882667 5.726170 5.498293 1.103333 3.166026 6.697974 6.598541 4.620293 4.846881 5.441999 5.471755 6.786451 8.558225 7.323760 3.371984 4.668772 6.157721 5.821348 1.801674 0.000000 8.069091 2.710983 5.786441 4.291435 2.827598 5.821759 3.373426 4.382965 4.135012 2.166990 4.087025 5.764751 5.385112 1.104570 2.927655 6.695870 6.536777 4.084656 4.541682 5.092322 4.580958 6.257700 8.619000 6.526918 3.814093 5.094532 6.242040 5.664106 1.780346 1.767386 0.000000 2.543645 6.524591 6.735783 7.889074 4.753051 5.263731 5.333077 3.903156 3.420898 5.726631 6.479438 3.442099 2.178716 7.183887 5.388750 2.167092 1.093669 5.110400 7.018270 5.833792 4.824661 6.193423 4.004621 5.898866 7.377003 6.380908 4.355281 2.500870 7.820682 7.585230 7.512944 0.000000 8.371588 2.643494 9.312810 8.774539 4.020161 3.937648 6.268349 6.073267 4.741534 5.169741 7.691228 7.169292 4.711646 5.455157 2.697579 7.133173 6.032896 2.173123 8.535691 1.094730 3.429075 2.192883 9.572210 3.437233 7.821822 8.268856 8.168687 3.951863 6.556037 5.223386 5.177910 6.399979 0.000000 6.008843 3.947841 6.269053 5.962838 2.785038 2.088445 4.342375 3.882324 2.874745 3.803856 5.680473 4.760531 3.037313 4.642835 2.810880 4.818431 4.076935 2.194638 5.822391 3.440059 1.095283 3.868905 7.027687 3.307968 6.248328 6.370929 5.656237 2.941856 5.395753 5.309001 4.272954 4.668061 4.349067 0.000000 9.295334 4.975372 10.878253 10.447773 5.880215 3.427034 8.157647 7.697597 6.277016 7.181760 9.641981 8.591161 5.814591 7.592268 4.692049 8.238543 6.934279 3.439577 10.265578 2.186099 3.867576 1.094053 10.641137 2.181531 9.930901 10.226838 9.656715 4.807529 8.662198 7.557896 7.132805 6.972512 2.552516 4.961582 0.000000 2.132465 8.730828 4.097547 6.232094 6.412825 8.339554 5.188536 4.207978 5.165654 6.407224 5.270824 2.853159 5.138171 7.762732 7.705551 2.766608 4.090179 8.042535 5.191408 9.231404 7.592314 9.867520 1.107639 9.421042 6.342246 4.756467 2.368998 6.128719 7.782611 8.446763 8.337333 4.506594 9.774803 6.819502 10.835533 0.000000 2.133069 8.609286 4.753258 6.829608 6.438822 8.914506 5.187867 4.228909 5.198713 6.410821 5.250354 2.869467 5.156079 7.770354 7.711081 2.777564 4.097317 8.210855 5.635102 9.283601 8.056223 10.051060 1.107816 9.840540 6.207180 4.479605 2.389025 6.141204 7.834349 8.248677 8.515635 4.503271 9.649705 7.439307 10.945218 1.808336 0.000000 2.048605 9.688572 5.823857 7.955793 7.465571 9.118930 6.504130 5.358003 6.099954 7.652426 6.711225 3.950881 5.728074 9.078758 8.653160 3.328464 4.429000 8.875320 6.858785 9.903842 8.491874 10.454168 1.099837 10.053022 7.741788 6.070358 3.682452 6.591034 9.206953 9.638343 9.694588 4.468324 10.405142 7.876778 11.328520 1.805801 1.805092 0.000000 5.883740 7.980309 0.996239 2.399864 5.958840 8.597188 4.065990 4.382504 5.578802 5.147874 3.287196 4.229180 6.499135 5.814030 7.273185 5.354582 6.385923 8.007638 1.972320 9.415808 7.589651 10.270565 5.361800 9.860068 4.033028 3.447963 3.585991 7.484241 5.288892 6.752570 6.244368 7.298077 9.913237 6.569720 11.348848 4.454362 5.385995 6.235748 0.000000 8.724850 6.077135 10.386585 10.100420 6.190836 2.090463 8.246774 7.606887 6.285991 7.495175 9.695419 8.299882 5.677057 8.102597 5.364629 7.818206 6.561401 3.870052 9.983457 3.431978 3.306756 2.190698 10.051826 1.095883 10.182388 10.305913 9.330796 4.775700 9.053736 8.405440 7.552193 6.490292 4.363717 4.172736 2.529273 10.091781 10.588435 10.650017 10.673867 0.000000 C18H16N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:14,23,22,20,17,13,24,12,11,21,10,18,16,7,8,9,19,15,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:40OO1OO1NN2C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s8;s5s7;s7;s8;s9;s10;s2s5;s1s12;s13s16;s15;s3s4s11;s18;s6s18;s20;s1;s6s22;s11;s11;s12;s13;s14;s14;s14;s17;s20;s21;s22;s23;s23;s23;s3;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3154923 0.1652755 0.1230784 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= 15576 NPrTT= 80752 LenC2= 13358 LenP2D= 42171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.09869545079 -1104.21282198599 -0.114126535198 -1104.28511350102 -0.072291515026 -1103.68351108864 0.601602412371 -1104.47724369427 -0.793732605630 -1104.50841640449 -0.031172710212 -1104.51797725647 -0.009560851987 -1104.51926442349 -0.001287167017 -1104.51936969079 -0.000105267302 -1104.51939075017 -0.000021059378 -1104.51950597374 -0.000115223570 -1104.51950598601 -0.000000012270 -1104.51950644149 -0.000000455478 -1104.51950664712 -0.000000205634 -1104.51950671195 -0.000000064823 -1104.51950671580 -0.000000003850 -1104.51950671600 -0.000000000209 -1104.51950671606 -0.000000000054 -1104.51950671607 -0.000000000011 -1104.51950672 19 1.099353359576e+03 -6.505819912562e+03 2.337523717570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 4160749568 MDV= 3471241975 LenX= 3471241975 LenY= 3471167550 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447776. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.49D+02 1.22D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.03D+02 2.38D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.01D+00 8.50D-02. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.84D-04 2.01D-03. 97 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.23D-07 2.54D-05. 22 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.31D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.51D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 602 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.794 -11.559 245.534 -5.438 18.933 146.564 560.172 -48.786 514.265 -29.777 68.767 289.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3279.500S 2017-05-29T17:08:26.000+02:00 -18.82106 -18.79257 -18.77611 -18.76706 -14.06960 -14.01663 -10.04824 -10.03177 -9.96574 -9.95737 -9.95619 -9.95565 -9.95123 -9.94792 -9.94685 -9.94291 -9.93535 -9.93237 -9.92207 -9.91986 -9.91728 -9.90844 -9.90649 -9.89871 -1.02523 -0.97977 -0.96810 -0.94584 -0.90594 -0.88297 -0.78213 -0.76381 -0.75219 -0.72121 -0.70049 -0.69548 -0.68208 -0.65456 -0.61788 -0.61484 -0.59139 -0.57801 -0.56199 -0.55001 -0.52908 -0.50680 -0.49662 -0.47346 -0.46709 -0.45591 -0.45060 -0.44004 -0.43650 -0.42091 -0.41774 -0.41415 -0.41278 -0.40139 -0.39923 -0.39062 -0.38217 -0.37651 -0.37469 -0.37037 -0.36656 -0.35943 -0.35803 -0.35266 -0.34766 -0.34449 -0.34014 -0.33558 -0.31677 -0.31542 -0.28559 -0.28283 -0.27768 -0.26362 -0.26089 -0.25641 -0.24013 -0.23425 -0.21435 -0.19442 -0.18813 -0.10863 -0.07655 -0.06513 -0.05254 -0.03856 -0.00713 0.01976 0.02775 0.04416 0.06723 0.08192 0.08651 0.08944 0.09204 0.10378 0.10853 0.11155 0.11846 0.12185 0.12569 0.12990 0.13535 0.13838 0.14180 0.14989 0.15445 0.16465 0.16655 0.16725 0.17195 0.17685 0.18422 0.18872 0.19285 0.19827 0.20478 0.21320 0.21757 0.22650 0.23049 0.23470 0.24373 0.24978 0.25168 0.26132 0.26239 0.27022 0.27374 0.27824 0.28403 0.28735 0.29486 0.29940 0.30397 0.31471 0.32017 0.32599 0.33256 0.33555 0.34326 0.34701 0.35188 0.35617 0.36041 0.36493 0.37172 0.38022 0.38284 0.38494 0.38960 0.39471 0.39704 0.40254 0.40925 0.41293 0.42680 0.42819 0.43570 0.44314 0.44980 0.45915 0.46888 0.47612 0.48269 0.48743 0.49314 0.50366 0.52177 0.52996 0.53476 0.54079 0.55304 0.56175 0.57076 0.58298 0.58450 0.58971 0.59957 0.61630 0.62940 0.63540 0.64737 0.66068 0.67410 0.68652 0.69852 0.70510 0.71643 0.72443 0.72738 0.76090 0.77718 0.78962 0.79650 0.80639 0.81364 0.82193 0.83424 0.84785 0.86050 0.87447 0.87533 0.89282 0.91004 0.91758 0.92859 0.93704 0.94106 0.95594 0.96458 0.97633 0.98687 1.00820 1.03072 1.04628 1.05067 1.06460 1.08368 1.08931 1.09361 1.11226 1.12427 1.13007 1.15415 1.16106 1.17417 1.18930 1.19297 1.22243 1.25063 1.25699 1.27768 1.32133 1.33287 1.36092 1.36808 1.47217 1.48842 1.50989 1.59176 1.65633 1.68422 1.80207 22.27005 22.33618 22.42656 22.45649 22.49826 22.51283 22.53899 22.57717 22.58227 22.59406 22.62189 22.62835 22.63826 22.68069 22.70815 22.72132 22.76838 22.82371 31.50096 31.53346 41.43524 41.50967 41.53560 41.56297 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 O O O O N N C C 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 -0.264692 -0.211351 -0.416940 -0.222341 -0.290214 0.008153 0.153011 0.187742 0.190621 0.236189 -0.633200 -0.564051 -0.236334 -0.770982 0.055679 0.314662 -0.381355 0.246018 0.205766 -0.268630 -0.431724 -0.183186 -0.536387 -0.332081 0.244725 0.249214 0.273064 0.254654 0.237197 0.265322 0.249136 0.252370 0.276485 0.288416 0.238213 0.223054 0.220360 0.244677 0.379100 0.249641 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.264692 -0.211351 -0.037840 -0.222341 -0.290214 0.008153 0.153011 0.187742 0.190621 0.236189 -0.139262 -0.290987 0.018319 -0.019326 0.055679 0.314662 -0.128986 0.246018 0.205766 0.007856 -0.143308 0.055027 0.151704 -0.082440 0.00000 -5.46754625e-01 6.03726494e-01 -4.48568645e-01 3.11794033e+02 -1.15586360e+01 2.45534480e+02 -5.43775639e+00 1.89329316e+01 1.46564369e+02 -5.0967 -0.0005 -0.0005 0.0002 1.9730 4.6925 23.0587 29.4914 38.8539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0023 29.4761 38.8528 42.9232 48.8023 68.8880 82.5745 100.6371 120.9807 143.4536 147.4930 170.6773 176.3035 186.9939 220.3087 224.2371 259.3844 271.7992 308.9867 355.8116 355.8565 376.5835 396.2213 409.1483 411.4610 435.1981 442.0402 466.8193 502.0287 521.2249 549.1765 586.3611 598.4365 610.1977 620.3205 643.5062 658.9312 688.5699 697.2166 715.5493 723.1702 736.2074 757.1963 808.5704 821.6288 832.9243 838.7458 857.9726 895.8660 909.9060 930.5920 942.1070 949.7446 960.5608 993.7892 995.3728 1001.9752 1006.6214 1024.3190 1044.7925 1053.5863 1091.7314 1110.9753 1112.2245 1136.6695 1150.3304 1158.1944 1189.5718 1196.4923 1213.6108 1233.1174 1264.5966 1279.7233 1293.6998 1306.4521 1313.5172 1325.3296 1334.5034 1368.2739 1404.7392 1407.5867 1417.3071 1429.7091 1450.0554 1450.9141 1456.2917 1465.0038 1465.8954 1472.4272 1475.3910 1478.5571 1542.2091 1567.4597 1581.4196 1586.7414 1614.3756 1622.3071 1668.5882 2957.4446 2997.7619 3028.2857 3043.9658 3076.0269 3096.1173 3106.0831 3124.7150 3136.9909 3144.5588 3154.3699 3163.3987 3168.7200 3174.7931 3184.5613 3504.6022 7.3337 8.3510 6.7140 6.1023 4.2271 5.1297 4.7986 4.2131 4.8499 3.9692 1.1085 4.6518 3.5717 4.3478 1.9182 3.2915 2.6623 2.9192 4.3396 4.9500 5.8082 4.0649 4.2125 4.9138 2.4776 3.4865 4.6846 4.2604 3.7561 5.4575 4.3866 3.5922 3.2064 6.4234 3.9745 2.4022 3.1409 5.2472 5.9347 5.0855 1.9638 4.9782 4.5786 1.4475 3.2806 2.3182 3.0940 2.2488 3.0262 4.2743 1.3873 1.3305 2.4098 1.7090 3.1142 1.7303 3.2672 2.5229 3.3684 1.5135 2.2676 2.1631 1.6282 1.2624 1.4395 2.3473 1.4558 1.4925 1.4368 2.9554 2.3867 3.9203 1.4762 1.4951 9.2263 2.0275 5.7040 1.2660 4.5200 2.0672 2.5541 1.8689 1.3309 1.1019 1.0996 2.0750 1.1441 1.5547 2.2507 1.0953 1.6906 5.8572 8.3379 6.0451 7.7088 7.9996 6.9803 8.5079 1.0331 1.0372 1.0598 1.1038 1.0968 1.1025 1.0993 1.0993 1.0882 1.0927 1.0915 1.0881 1.0915 1.1003 1.0966 1.0639 0.0023 0.0043 0.0060 0.0066 0.0059 0.0143 0.0193 0.0251 0.0418 0.0481 0.0142 0.0798 0.0654 0.0896 0.0549 0.0975 0.1055 0.1271 0.2441 0.3692 0.4334 0.3396 0.3896 0.4846 0.2471 0.3891 0.5393 0.5470 0.5578 0.8736 0.7795 0.7277 0.6765 1.4091 0.9011 0.5861 0.8035 1.4658 1.6998 1.5341 0.6051 1.5897 1.5467 0.5576 1.3048 0.9476 1.2824 0.9753 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