Gaussian 09 GINC-KIMIK2019 CBGUSER 000052095 EM64L-G09RevD.01 18-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7666.inp" -scrdir="/scratch/" chk=000052095.chk nprocshared=4 mem=7GB #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 000052095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 11 13 18 5 6 9 10 11 31 7 19 20 8 21 22 8 23 24 25 26 10 27 28 29 30 12 13 14 15 16 32 17 33 17 34 35 36 37 38 1.2282 1.3628 1.4259 1.4627 1.4626 1.4554 1.4573 1.3794 1.0148 1.5216 1.0977 1.0945 1.5215 1.0942 1.0975 1.5256 1.0946 1.0963 1.0964 1.0947 1.5215 1.0986 1.0978 1.0961 1.0948 1.4856 1.3801 1.3808 1.3949 1.3949 1.0853 1.3949 1.0844 1.3949 1.0862 1.0862 1.0951 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 10 10 11 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 1 1 4 11 11 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 9 9 11 31 31 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 4 12 12 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 117.0095 105.0469 112.4444 112.4436 121.9906 117.2248 120.5965 102.9603 111.7603 112.1834 109.689 111.6 108.5825 102.9221 113.0402 111.9384 110.233 109.743 108.8319 105.1688 111.5002 110.8231 111.7328 109.7654 107.8669 105.1548 110.8554 111.5216 109.728 111.7307 107.8662 111.2288 111.2109 109.3595 109.8797 108.5662 106.4446 110.3404 107.9465 106.2613 111.5198 112.528 107.9989 125.3228 119.2415 115.426 119.8462 118.0422 122.1116 121.9451 119.1048 118.9501 118.934 123.3344 117.6938 120.0073 124.1984 115.7943 120.0077 120.0284 119.9619 119.9893 120.0813 119.9292 107.0734 111.6667 111.6658 106.7877 106.7922 112.4563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 31 31 31 10 10 31 31 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 4 4 11 11 14 14 11 11 13 13 2 2 12 12 12 12 32 32 13 13 33 33 14 14 34 34 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 15 36 37 38 7 19 20 7 19 20 8 21 22 8 21 22 10 27 28 10 27 28 9 29 30 9 29 30 1 12 1 12 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 4 29 30 4 29 30 4 29 30 13 14 13 14 2 15 2 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 179.9983 -0.0237 -179.9825 63.458 -63.4179 42.1339 -75.5187 162.2519 164.7342 47.0816 -75.1478 -42.2679 -161.1601 75.51 -164.8687 76.2391 -47.0908 178.1175 -59.0581 58.2142 -63.5537 59.2707 176.543 -179.9978 57.9092 -57.7369 -4.9575 -127.0505 117.3034 0.0079 -178.8425 -174.8681 6.2815 -24.8776 -146.1516 93.6755 94.2259 -27.0481 -147.2211 -145.3965 93.3295 -26.8435 25.2272 -93.2899 146.5018 146.059 27.5419 -92.6664 -94.0871 147.3958 27.1875 -0.2134 119.059 -121.3512 120.9084 -119.8192 -0.2294 -119.4748 -0.2024 119.3874 178.788 -61.2503 60.2933 55.2013 175.163 -63.2934 -60.8392 59.1225 -179.3339 31.069 -148.9212 -150.0059 30.0039 -0.0171 -179.9951 179.9727 -0.0053 179.9849 2.2762 -0.005 -177.7138 -179.9674 -0.0167 0.0113 179.962 0.0095 -179.4805 177.8476 -1.6424 -0.0069 179.8743 -179.9616 -0.0804 -0.0036 -179.885 179.4867 -0.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9239 LenP2D= 29376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00139 0.00287 0.00362 0.00419 0.00531 0.00880 0.00943 0.01719 0.01808 0.01948 0.02113 0.02157 0.02159 0.02168 0.02179 0.02237 0.02280 0.02379 0.02555 0.02815 0.03156 0.04446 0.04622 0.04746 0.04893 0.05156 0.05198 0.05542 0.05630 0.05787 0.05989 0.06212 0.06622 0.07175 0.07199 0.08254 0.08518 0.09240 0.09377 0.09590 0.09896 0.10014 0.10726 0.11472 0.12406 0.13356 0.14694 0.15243 0.15590 0.15920 0.15997 0.16004 0.16047 0.16106 0.16273 0.20831 0.21048 0.21252 0.21653 0.21954 0.23023 0.23259 0.23872 0.24296 0.24687 0.25455 0.26415 0.27697 0.29244 0.30299 0.31000 0.31871 0.33582 0.33802 0.33959 0.34011 0.34067 0.34101 0.34161 0.34206 0.34246 0.34309 0.34355 0.34378 0.34480 0.34704 0.34856 0.35008 0.35257 0.35299 0.35399 0.35581 0.36543 0.36965 0.37703 0.39852 0.40753 0.43347 0.43738 0.45566 0.46085 0.47199 0.48944 0.49786 0.50966 0.58416 0.90862 RFO step: Lambda=-7.79432269D-10. 1 2 0.00012581 0.00000001 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.39466 2.63938 2.76776 2.80658 2.81142 2.77981 2.78121 2.62582 1.92903 2.91715 2.11930 2.08688 2.94670 2.08780 2.11948 2.95670 2.08622 2.08526 2.08452 2.08679 2.92640 2.12253 2.08801 2.08548 2.08799 2.86074 2.69581 2.67269 2.67832 2.67306 2.07192 2.67107 2.06707 2.66610 2.06856 2.07075 2.07765 2.09195 2.09368 2.05973 1.84353 2.00879 2.01580 2.12512 2.09011 2.06693 1.79353 1.95541 1.92818 1.92446 1.97798 1.88484 1.83032 1.93540 1.93749 1.96196 1.92252 1.87710 1.81527 1.95848 1.91160 1.96695 1.92275 1.88808 1.83232 1.94692 1.92838 1.93492 1.94688 1.87559 1.94700 1.95447 1.89832 1.90571 1.87777 1.87769 1.95790 1.89587 1.89176 1.88965 1.93314 1.89426 2.13470 2.15800 1.98984 2.11807 2.09044 2.07284 2.02082 2.16433 2.09758 2.11815 2.07356 2.09094 2.09292 2.10516 2.08509 2.08084 2.09834 2.10393 2.10390 2.08238 2.09690 1.82997 1.94139 1.94512 1.91495 1.91582 1.91491 -3.08431 0.08950 3.10011 1.03150 -1.11151 0.75650 -1.30901 2.87182 3.00186 0.93636 -1.16600 -0.60273 -2.72456 1.47307 -2.84394 1.31742 -0.76814 2.84909 -1.29219 0.78066 -1.27748 0.86442 2.93728 1.47082 -0.61739 -2.67240 -1.72000 2.47497 0.41996 0.00828 -3.09605 -3.08472 0.09414 -0.59915 -2.73026 1.45579 1.48799 -0.64312 -2.74026 -2.68008 1.47200 -0.62515 0.20852 -1.88827 2.30974 2.31285 0.21606 -1.86912 -1.87733 2.30907 0.22389 0.23788 2.34262 -1.85104 2.36338 -1.81507 0.27446 -1.80933 0.29541 2.38493 3.12594 -1.06541 1.00959 0.95637 3.04821 -1.15998 -1.07658 1.01526 3.09026 1.00032 -2.07528 -2.17911 1.02848 0.11421 -3.05828 -3.09273 0.01797 3.06320 -0.04323 -0.01411 -3.12054 3.09878 -0.03572 -0.00925 3.13944 0.00137 -3.12764 3.10745 -0.02156 -0.00377 3.13827 3.13081 -0.01034 0.00773 -3.13432 3.13670 -0.00535 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00021 0.00024 0.00026 0.00025 0.00028 0.00030 0.00023 0.00025 0.00028 -0.00023 -0.00029 -0.00028 -0.00025 -0.00031 -0.00030 -0.00027 -0.00033 -0.00032 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00009 -0.00007 -0.00009 -0.00007 0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 2.39467 2.63937 2.76778 2.80657 2.81141 2.77980 2.78120 2.62584 1.92904 2.91718 2.11930 2.08688 2.94667 2.08779 2.11948 2.95670 2.08622 2.08526 2.08451 2.08679 2.92640 2.12254 2.08801 2.08548 2.08799 2.86072 2.69582 2.67270 2.67832 2.67306 2.07192 2.67107 2.06706 2.66610 2.06856 2.07075 2.07764 2.09195 2.09367 2.05974 1.84353 2.00879 2.01581 2.12514 2.09010 2.06693 1.79354 1.95539 1.92817 1.92447 1.97798 1.88484 1.83030 1.93544 1.93749 1.96196 1.92251 1.87709 1.81529 1.95846 1.91163 1.96694 1.92273 1.88807 1.83233 1.94686 1.92840 1.93491 1.94691 1.87559 1.94701 1.95450 1.89831 1.90570 1.87775 1.87768 1.95789 1.89587 1.89176 1.88967 1.93314 1.89425 2.13470 2.15800 1.98984 2.11808 2.09043 2.07283 2.02082 2.16434 2.09758 2.11815 2.07355 2.09094 2.09292 2.10515 2.08509 2.08085 2.09834 2.10393 2.10390 2.08239 2.09690 1.82995 1.94138 1.94512 1.91496 1.91583 1.91492 -3.08428 0.08955 3.10007 1.03147 -1.11155 0.75647 -1.30904 2.87181 3.00185 0.93634 -1.16599 -0.60285 -2.72469 1.47292 -2.84407 1.31728 -0.76829 2.84908 -1.29218 0.78068 -1.27748 0.86445 2.93731 1.47076 -0.61747 -2.67247 -1.72001 2.47494 0.41994 0.00831 -3.09601 -3.08473 0.09413 -0.59898 -2.73008 1.45596 1.48814 -0.64295 -2.74010 -2.67993 1.47216 -0.62498 0.20874 -1.88803 2.31000 2.31310 0.21634 -1.86882 -1.87710 2.30932 0.22416 0.23765 2.34233 -1.85132 2.36313 -1.81538 0.27416 -1.80960 0.29508 2.38462 3.12591 -1.06543 1.00957 0.95630 3.04815 -1.16004 -1.07663 1.01522 3.09022 1.00023 -2.07535 -2.17920 1.02840 0.11425 -3.05825 -3.09270 0.01798 3.06317 -0.04325 -0.01412 -3.12054 3.09876 -0.03574 -0.00926 3.13943 0.00138 -3.12764 3.10745 -0.02157 -0.00377 3.13827 3.13081 -0.01033 0.00772 -3.13432 3.13670 -0.00534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000511 0.000126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585189e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 18 18 11 13 18 5 6 9 10 11 31 7 19 20 8 21 22 8 23 24 25 26 10 27 28 29 30 12 13 14 15 16 32 17 33 17 34 35 36 37 38 1.2672 1.3967 1.4646 1.4852 1.4877 1.471 1.4718 1.3895 1.0208 1.5437 1.1215 1.1043 1.5593 1.1048 1.1216 1.5646 1.104 1.1035 1.1031 1.1043 1.5486 1.1232 1.1049 1.1036 1.1049 1.5138 1.4266 1.4143 1.4173 1.4145 1.0964 1.4135 1.0938 1.4108 1.0946 1.0958 1.0994 1.107 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 6 10 10 11 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 3 3 3 10 10 27 4 4 4 9 9 29 1 1 4 11 11 13 2 2 12 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 9 9 11 31 31 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 4 12 12 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 118.0141 105.6263 115.0952 115.4966 121.7607 119.7546 118.4265 102.7614 112.0366 110.4764 110.2636 113.3297 107.9937 104.8695 110.8902 111.0099 112.4119 110.1525 107.5501 104.0075 112.2128 109.5267 112.6979 110.1653 108.1788 104.9842 111.55 110.4881 110.8626 111.5481 107.4633 111.5547 111.9829 108.7656 109.1891 107.5882 107.5838 112.1792 108.6253 108.3899 108.269 110.761 108.5329 122.3095 123.6443 114.0093 121.3563 119.7734 118.7649 115.7847 124.0072 120.1825 121.3612 118.8065 119.8018 119.9155 120.6165 119.4667 119.2236 120.2259 120.5466 120.5445 119.3117 120.1437 104.8495 111.2336 111.4473 109.7188 109.7685 109.7161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 11 11 11 31 31 31 10 10 31 31 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 4 4 11 11 14 14 11 11 13 13 2 2 12 12 12 12 32 32 13 13 33 33 14 14 34 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 15 36 37 38 7 19 20 7 19 20 8 21 22 8 21 22 10 27 28 10 27 28 9 29 30 9 29 30 1 12 1 12 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 4 29 30 4 29 30 4 29 30 13 14 13 14 2 15 2 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -176.7181 5.1278 177.6232 59.1007 -63.6851 43.3441 -75.0006 164.543 171.9941 53.6494 -66.807 -34.5341 -156.1057 84.4007 -162.9458 75.4825 -44.011 163.2407 -74.037 44.7287 -73.1945 49.5278 168.2935 84.2717 -35.3739 -153.1175 -98.5488 141.8056 24.062 0.4741 -177.3905 -176.7415 5.3938 -34.3287 -156.4321 83.4105 85.2553 -36.8481 -157.0055 -153.5575 84.3391 -35.8182 11.9475 -108.1897 132.3382 132.5166 12.3793 -107.0927 -107.5629 132.2999 12.8278 13.6298 134.2223 -106.0566 135.4116 -103.9959 15.7252 -103.667 16.9255 136.6466 179.1031 -61.0433 57.8453 54.7961 174.6496 -66.4617 -61.6835 58.1701 177.0587 57.3139 -118.9048 -124.854 58.9273 6.5438 -175.2264 -177.2004 1.0295 175.5083 -2.4772 -0.8083 -178.7937 177.547 -2.0465 -0.5301 179.8764 0.0783 -179.2008 178.044 -1.2351 -0.2161 179.8094 179.382 -0.5924 0.4427 -179.583 179.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650494 0.000000 5.268512 7.545090 0.000000 2.317366 4.119847 3.733964 0.000000 6.639091 8.820085 1.462738 4.870786 0.000000 5.440640 7.578689 1.462570 4.265977 2.321531 0.000000 7.528568 9.777847 2.335249 6.038857 1.521648 2.419923 0.000000 6.866697 9.067575 2.334370 5.729814 2.420280 1.521483 1.525605 0.000000 4.352278 6.449899 1.455417 2.445403 2.425574 2.425423 3.664034 3.663646 0.000000 2.871085 5.138431 2.456968 1.457308 3.774889 2.951056 4.772224 4.373273 1.521461 0.000000 1.228207 2.843517 4.925984 1.379363 6.165613 5.286620 7.240427 6.767518 3.758104 2.481183 0.000000 2.344790 2.398306 6.156057 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9.436470 2.415679 5.949622 2.449542 1.559324 1.564620 0.000000 3.434236 6.025697 1.471014 2.506978 2.494557 2.502270 3.743839 3.770464 0.000000 2.847260 4.921139 2.497161 1.471753 3.836827 3.153348 4.847417 4.583560 1.548584 0.000000 1.267201 2.825819 4.610651 1.389526 5.603244 5.552207 6.894575 6.932542 3.299332 2.499949 0.000000 2.454213 2.391497 5.975398 2.436036 6.916893 6.827632 8.266267 8.263589 4.575118 3.829481 1.513839 0.000000 3.155955 1.396697 7.166014 3.581007 8.152150 8.021004 9.458407 9.451219 5.833223 4.910051 2.564040 1.426562 0.000000 3.519656 3.688240 6.333596 3.040826 7.142262 7.101758 8.556838 8.542469 4.865090 4.433053 2.533457 1.414327 2.444837 0.000000 4.484996 2.484719 8.426070 4.787099 9.365548 9.244982 10.718211 10.701629 7.038529 6.191792 3.859447 2.465128 1.417306 2.819843 0.000000 4.752955 4.231294 7.728795 4.398672 8.499099 8.456774 9.929229 9.905016 6.258444 5.820584 3.843561 2.466484 2.837347 1.414524 2.452608 0.000000 5.133205 3.755748 8.664008 5.109820 9.511296 9.430451 10.921747 10.897969 7.211839 6.567438 4.350914 2.839481 2.450480 2.437211 1.413470 1.410841 0.000000 4.360875 1.464636 8.576659 5.286632 9.631337 9.442073 10.785256 10.786272 7.456641 6.313847 4.284209 3.735805 2.453072 4.897141 2.881849 5.135341 4.294837 0.000000 5.783908 8.629143 2.171026 5.211508 1.121486 2.771888 2.199978 2.913272 2.759309 4.260007 5.862880 7.025533 8.348916 7.026117 9.461347 8.314664 9.439545 10.049933 0.000000 5.040330 8.036413 2.138409 5.145855 1.104328 3.338177 2.225479 3.414381 2.826013 4.111337 5.495074 6.819642 7.987280 7.121861 9.206252 8.465461 9.409972 9.366010 1.800678 0.000000 5.698130 7.769516 2.146203 4.328324 3.319198 1.104815 3.332071 2.228399 2.909636 2.988495 5.487375 6.759478 7.841371 7.167498 9.090070 8.512839 9.380579 9.084215 3.836326 4.165853 0.000000 6.030109 8.288738 2.160513 4.504056 2.844893 1.121581 3.142800 2.212352 2.688011 3.430013 5.681713 6.791958 8.063977 6.852375 9.184830 8.137814 9.211242 9.702743 2.803538 3.877737 1.796068 0.000000 7.538061 10.401062 3.331159 7.079748 2.211400 3.349860 1.103978 2.236033 4.598126 5.827637 7.788404 9.109883 10.346053 9.292121 11.565486 10.630241 11.686488 11.759236 2.439364 2.760553 4.272223 3.780356 0.000000 6.680988 9.466569 2.802540 6.481580 2.177008 3.097290 1.103473 2.203645 4.198497 5.111355 7.096956 8.541919 9.633778 8.990305 10.950046 10.386746 11.281307 10.737406 3.081762 2.433398 3.706922 3.975173 1.787888 0.000000 7.353856 9.754783 3.089711 6.450014 3.300514 2.216275 2.212262 1.103078 4.471636 5.016614 7.431201 8.812061 9.909148 9.221375 11.206578 10.600357 11.511387 11.040064 3.938138 4.117458 2.395920 3.023585 2.878958 2.357562 0.000000 7.759403 10.252086 3.249470 6.616169 3.105310 2.203709 2.221856 1.104282 4.451667 5.341184 7.673086 8.918963 10.164107 9.054489 11.355407 10.369936 11.441550 11.631670 3.208419 4.136276 2.887436 2.343944 2.412498 3.033221 1.779697 0.000000 4.067036 6.438995 2.159263 2.726405 2.912132 2.735465 4.158889 4.040554 1.123196 2.191596 3.648595 4.654929 6.018397 4.622227 7.082439 5.939277 7.042711 7.899963 2.739980 3.417109 3.253561 2.437017 4.851319 4.835586 4.884986 4.468102 0.000000 2.903853 5.771538 2.104876 2.747561 2.633984 3.425576 4.072311 4.474173 1.104930 2.157096 3.059397 4.329191 5.562537 4.644599 6.755225 6.021901 6.942069 7.180068 2.887382 2.525540 3.908285 3.665709 4.845230 4.412990 5.187095 5.192188 1.797855 0.000000 2.553052 4.701094 2.740586 2.102722 4.019890 3.569298 4.918422 4.803693 2.165061 1.103588 2.646848 4.111043 4.980304 4.979825 6.355767 6.356410 6.934817 6.000374 4.674259 4.094692 3.309393 4.124130 5.961277 4.939798 5.065903 5.711123 3.092176 2.451361 0.000000 3.848412 5.508197 2.754716 2.100703 4.212831 2.852534 4.962725 4.346738 2.198181 1.104919 3.349076 4.511719 5.525668 5.046848 6.756337 6.369398 7.111521 6.845851 4.620062 4.710985 2.378776 3.061992 5.954310 5.274467 4.669292 5.022063 2.578911 3.085783 1.792738 0.000000 3.223259 4.120880 4.404966 1.020801 5.610040 4.814482 6.746037 6.356440 3.128630 2.167786 2.079243 2.540377 3.657867 2.837420 4.674152 4.064208 4.833441 5.511538 5.706561 5.902498 4.613429 4.647453 7.625179 7.164542 6.876314 6.900800 3.022544 3.530977 2.961178 2.366956 0.000000 3.685822 4.556763 5.689246 2.872965 6.398578 6.414597 7.825399 7.818221 4.228184 4.086651 2.717860 2.167222 3.435321 1.096414 3.915977 2.178211 3.431607 5.860438 6.161263 6.452078 6.602701 6.064252 8.491169 8.355762 8.578389 8.249729 3.803229 4.052857 4.797616 4.690280 2.656900 0.000000 5.244080 2.764298 9.348354 5.706396 10.314001 10.171574 11.640270 11.622204 7.997372 7.068448 4.747200 3.460237 2.187319 3.913608 1.093844 3.437834 2.171524 2.564334 10.463965 10.119422 9.957690 10.160719 12.514509 11.813060 12.073657 12.311740 8.104424 7.704361 7.131037 7.605466 5.613806 5.009762 0.000000 5.632374 5.325598 8.197492 5.113199 8.869659 8.861525 10.310675 10.281900 6.737645 6.474111 4.712912 3.454886 3.931961 2.181297 3.446413 1.094636 2.181400 6.208058 8.551000 8.882426 8.997691 8.422048 10.930983 10.857898 11.047991 10.648186 6.257686 6.523093 7.119219 6.979726 4.692626 2.510583 4.342736 0.000000 6.203331 4.649128 9.726630 6.183401 10.548182 10.471176 11.971168 11.942821 8.267609 7.645801 5.446303 3.935231 3.439201 3.434100 2.171449 2.178057 1.095792 4.942439 10.431268 10.445070 10.426004 10.207330 12.713089 12.351727 12.572330 12.455445 8.046646 7.992954 8.027992 8.160567 5.851762 4.342358 2.488030 2.517462 0.000000 4.530054 2.044335 8.591836 5.592741 9.665167 9.452837 10.716632 10.723522 7.611827 6.412100 4.654862 4.433805 3.322638 5.715730 3.951918 6.111996 5.359495 1.099443 10.196369 9.372367 9.030503 9.830183 11.723184 10.562868 10.876742 11.627840 8.185743 7.353848 5.927244 6.912072 5.928576 6.599827 3.658525 7.198731 6.038188 0.000000 4.707883 2.131915 9.136189 5.916230 10.075947 10.108260 11.299325 11.424696 7.978084 6.980874 4.756540 4.079766 2.763464 5.106317 2.873359 5.177860 4.220404 1.107012 10.453319 9.717225 9.842024 10.357040 12.230205 11.248754 11.733190 12.272118 8.402967 7.567561 6.671290 7.621590 6.185083 6.100807 2.386581 6.206202 4.743006 1.804317 0.000000 5.170815 2.135258 9.188199 5.704632 10.320244 9.931255 11.457665 11.334224 8.036567 6.810792 4.868747 4.136882 2.799267 5.149990 2.872552 5.199781 4.222642 1.107926 10.698624 10.144532 9.507315 10.119299 12.443820 11.461318 11.578359 12.133726 8.387605 7.869453 6.602545 7.210614 5.742659 6.160226 2.343263 6.227309 4.729456 1.805616 1.811218 0.000000 1.0514721 0.1427709 0.1332114 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9251 LenP2D= 29279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.980490531618 -804.091018682594 -0.110528150977 -804.165126256590 -0.074107573995 -803.526321546991 0.638804709599 -804.279914142073 -0.753592595082 -804.332058848727 -0.052144706654 -804.336364199729 -0.004305351002 -804.336567362213 -0.000203162484 -804.336640630969 -0.000073268755 -804.336678201709 -0.000037570740 -804.336676941398 0.000001260311 -804.336678658290 -0.000001716892 -804.336678651201 0.000000007089 -804.336678695300 -0.000000044099 -804.336678698415 -0.000000003115 -804.336678698591 -0.000000000176 -804.336678698622 -0.000000000031 -804.336678699 17 8.017772135482e+02 -4.424081499775e+03 1.543635687323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11035683e-01 1.02695894e+00 -1.23715560e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019339200 -0.052764649 0.028209588 -0.023504928 -0.016610676 0.003425335 0.013041648 0.003395398 0.006265489 -0.003497492 0.005982151 -0.002049621 -0.007482280 0.003620038 0.007677784 -0.006124261 -0.013016771 0.005391675 -0.017510624 0.007504732 0.001764662 -0.009493953 -0.014760318 -0.002246694 0.004844907 0.000214234 0.013986165 0.010063242 -0.004343917 0.001811288 0.010797358 0.034558623 -0.015996585 -0.045078529 -0.004127456 0.003957392 0.033954656 -0.006221615 -0.006248093 0.014479008 0.022379978 -0.002835134 0.019594551 0.015686709 -0.004504630 0.001901468 0.018758747 0.000356396 0.003781992 0.004968484 -0.001419548 0.006398010 -0.019649807 -0.002722823 0.003764711 0.006571006 -0.012590921 0.003031406 0.005592709 0.003757851 0.006481640 -0.002212399 0.001629316 0.006466931 0.001365743 -0.013276501 -0.004858601 0.003363712 -0.003032479 -0.002825856 0.002135711 0.003405179 -0.000239729 -0.004178371 0.002199944 -0.001922555 -0.004552425 -0.004321842 0.002928305 0.001878045 -0.016297755 -0.000468344 0.005716977 0.004402019 -0.005925529 -0.002599292 0.005287405 -0.006651153 -0.007447531 -0.001202232 0.003660536 0.002520970 -0.003730589 -0.006842682 -0.000890096 0.002866288 0.001393314 -0.006955843 -0.000622759 0.000570322 0.006538823 0.000324763 0.005690856 0.002535307 -0.001377125 -0.005569120 -0.003742240 0.001554594 0.007949722 0.004346326 0.001966638 0.006540250 0.004438984 -0.005764440 0.052764649 0.011525284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.364351110827 -804.364363722071 -0.000012611245 -804.364363632857 0.000000089214 -804.364363766352 -0.000000133495 -804.364363783122 -0.000000016770 -804.364363785163 -0.000000002041 -804.364363785456 -0.000000000292 -804.364363785455 0.000000000000 -804.364363785464 -0.000000000009 -804.364363785 9 8.003602390109e+02 -4.392024120728e+03 1.528640906672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791884 -18.719468 -14.018305 -13.979509 -9.991356 -9.970881 -9.950205 -9.923345 -9.917084 -9.913554 -9.913524 -9.911857 -9.911227 -9.910336 -9.909413 -9.905523 -9.890568 -9.887854 -0.970882 -0.932237 -0.842510 -0.830282 -0.779645 -0.710480 -0.695819 -0.684007 -0.652175 -0.646081 -0.632844 -0.582875 -0.557208 -0.539154 -0.520787 -0.514800 -0.502923 -0.490648 -0.461377 -0.440782 -0.431313 -0.428062 -0.417507 -0.413034 -0.404890 -0.397104 -0.389120 -0.376539 -0.372515 -0.361839 -0.348751 -0.341358 -0.336951 -0.331284 -0.327028 -0.318862 -0.316799 -0.303506 -0.297907 -0.296015 -0.284327 -0.281964 -0.277139 -0.272447 -0.232485 -0.206388 -0.196989 -0.188092 -0.156021 -0.052038 -0.032646 -0.001223 0.043790 0.061161 0.077030 0.091078 0.092601 0.096576 0.098713 0.102676 0.106641 0.114883 0.125027 0.129545 0.133515 0.139497 0.145705 0.149561 0.155283 0.161538 0.168790 0.169932 0.170456 0.173456 0.182871 0.188664 0.198697 0.209544 0.218613 0.221388 0.226318 0.230975 0.234208 0.239568 0.248837 0.252622 0.254538 0.255957 0.273813 0.280107 0.281500 0.287343 0.291211 0.298448 0.304009 0.305309 0.308639 0.321806 0.326519 0.339376 0.346267 0.350206 0.355370 0.360406 0.367478 0.371682 0.380977 0.388921 0.389320 0.399163 0.404772 0.410953 0.412907 0.432033 0.436557 0.439016 0.441502 0.446901 0.451838 0.455774 0.463459 0.482614 0.495321 0.507649 0.518688 0.528512 0.533764 0.562735 0.585951 0.607524 0.618253 0.630516 0.640824 0.655710 0.675331 0.704653 0.720928 0.743016 0.760640 0.798633 0.819800 0.822587 0.846537 0.857383 0.865108 0.879662 0.883770 0.903560 0.911922 0.923959 0.936302 0.944247 0.952561 0.978898 0.987841 1.000504 1.010319 1.015948 1.038296 1.045481 1.056281 1.063656 1.070200 1.106952 1.107995 1.124861 1.139438 1.145872 1.153267 1.163062 1.183352 1.206627 1.227513 1.234682 1.257118 1.280607 1.306943 1.328466 1.450067 1.470820 1.519609 1.571131 1.734744 1.789138 22.292271 22.488410 22.510829 22.522041 22.552322 22.576130 22.590740 22.593775 22.617101 22.650439 22.660575 22.683870 22.691407 22.779692 31.486594 31.548005 41.560217 41.580483 29.116106 29.117461 22.045895 22.048961 15.956823 15.955825 15.958250 15.958234 15.952729 15.954976 15.955995 15.958634 15.958134 15.954551 15.958454 15.955891 15.958330 15.957966 2.529680 2.456861 1.774762 2.024292 1.552609 1.468086 1.606944 1.679716 1.568296 1.488707 1.650793 1.606330 1.493576 1.576864 1.593403 1.359420 1.387030 1.278433 1.548266 1.195791 1.331896 0.965191 1.345095 1.176378 1.301690 1.185606 1.283239 1.240379 1.342802 1.139640 1.635511 1.188026 1.228060 1.322767 1.745631 1.455192 1.630574 1.424289 1.365318 1.316023 1.279514 1.770034 1.839187 1.121945 1.225622 2.007252 1.849848 2.252550 1.647786 1.602158 1.593118 2.049880 1.929883 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0.03000 -0.09451 0.04765 0.09933 0.07396 -0.01366 0.01855 -0.03910 0.39273 0.00498 -0.00469 -0.14976 -0.09645 -0.01196 -0.02192 0.00228 -0.00418 -0.00077 0.00000 0.00300 0.00414 -0.02221 0.00465 0.00148 0.00064 0.04780 0.00526 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85917 0.97417 0.86347 1.27038 1.04633 1.05675 0.42741 0.36605 0.24778 1.13233 0.85934 0.94668 0.90079 1.12854 1.02830 1.27313 0.31121 0.22915 0.43611 1.15942 0.83086 0.83399 0.74641 0.90199 1.14644 0.95937 0.05916 0.32601 0.11865 1.15919 0.83116 0.82642 0.70172 0.97749 1.14503 0.98155 0.14649 0.45573 0.13709 1.17437 0.81421 0.73448 0.61777 0.83963 0.87979 0.90012 0.07920 0.13247 0.18513 1.17437 0.81422 0.73312 0.62180 0.85065 0.93475 0.83390 0.07539 0.21741 0.10865 1.17431 0.81423 0.72680 0.61790 0.88069 0.90686 0.86560 0.13603 0.19565 0.12505 1.17432 0.81425 0.72561 0.62086 0.86667 0.92252 0.86158 0.12371 0.22708 0.11216 1.17435 0.81422 0.73597 0.60963 0.80469 0.87799 0.94685 0.01902 0.14046 0.21483 1.17432 0.81422 0.73351 0.63957 0.76848 0.90732 0.95940 0.04024 0.14515 0.21474 1.17452 0.81399 0.78685 0.26931 0.87787 0.76857 0.84413 0.10584 0.16664 0.04224 1.17430 0.81386 0.74808 0.47130 0.89277 0.90491 0.82192 -0.09424 -0.08842 0.20612 1.17446 0.81382 0.77376 0.35921 0.95836 0.76983 0.79945 -0.02605 0.01422 0.17014 1.17440 0.81402 0.75321 0.54601 0.93942 0.89346 0.77425 0.18300 0.05851 0.22880 1.17431 0.81412 0.74696 0.52348 0.91626 0.90652 0.81503 0.13587 0.06927 0.25911 1.17438 0.81419 0.75158 0.51872 0.90410 0.91547 0.79617 -0.03040 0.16694 0.23986 1.17443 0.81412 0.75581 0.53489 0.93707 0.89218 0.77001 0.08568 0.04637 0.21442 1.17435 0.81431 0.74866 0.68805 0.78819 0.89660 0.95061 0.10969 0.18722 0.17913 0.51231 0.31481 0.51680 0.24902 0.51883 0.26590 0.51247 0.30967 0.51459 0.28134 0.51506 0.25408 0.51629 0.25877 0.51572 0.27057 0.51038 0.32499 0.51406 0.22860 0.50698 0.23265 0.51703 0.26060 0.49578 0.19336 0.51537 0.23420 0.51546 0.24332 0.51559 0.25450 0.51586 0.25767 0.51253 0.23640 0.51119 0.26431 0.51188 0.27241 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244051 -0.245588 -0.082309 -0.361864 -0.357171 -0.364261 -0.443122 -0.448755 -0.338013 -0.396953 0.150047 0.149400 0.192798 -0.365087 -0.360924 -0.251014 -0.224979 -0.536806 0.172881 0.234181 0.215270 0.177858 0.204068 0.230864 0.224938 0.213709 0.164633 0.257342 0.260372 0.222367 0.310863 0.250429 0.241222 0.229907 0.226466 0.251079 0.224497 0.215703 0.00000 4.83664793e-01 3.36438984e-01 -1.41515161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2294 0.8551 -3.5970 3.8962 -79.3071 -101.8924 -110.5194 -7.0520 2.4390 -1.0981 17.9326 -4.6528 -13.2798 -7.0520 2.4390 -1.0981 130.7773 -15.4842 18.7486 42.4574 -26.5965 16.4493 2.1468 -5.2296 3.5072 -19.3640 -8366.5434 -927.8209 -537.6908 -277.1370 42.5351 -121.9781 68.7067 -9.0841 125.8397 -1580.4855 -1658.1100 -249.5171 -25.3066 -6.5197 -49.1712 0 -804.3643638 3.025E-9 3.072E-6 13.3324126,-3.4592197,-9.8731929,-5.2429624,1.8133575,-0.8164193 C01 [X(C14H20N2O2)] 0.4836648 0.336439 -1.4151516 @ 0.000000180 0.000001440 0.000005138 -0.000005824 0.000003771 -0.000000920 -0.000002683 0.000006852 -0.000000092 -0.000002575 -0.000002421 -0.000001223 0.000003651 0.000001701 -0.000002860 0.000002102 -0.000007979 0.000004097 -0.000002720 -0.000004152 -0.000003083 0.000003843 0.000001894 0.000005014 -0.000007823 -0.000000314 -0.000002696 -0.000000101 0.000000676 0.000002248 0.000007865 0.000007612 -0.000002288 -0.000005318 -0.000006094 0.000002563 0.000002704 0.000002542 0.000002453 0.000000769 0.000003122 -0.000004233 -0.000000274 0.000002804 -0.000000709 -0.000001260 -0.000001322 -0.000000601 -0.000000550 0.000000028 -0.000001884 0.000008855 -0.000001956 0.000006174 0.000000881 -0.000001628 -0.000002127 0.000000492 0.000002159 -0.000001750 -0.000000868 -0.000002317 -0.000000957 -0.000001155 -0.000005443 -0.000001388 0.000000030 0.000000564 -0.000003089 -0.000001773 0.000000121 -0.000000712 0.000002712 -0.000002728 -0.000000619 -0.000001145 -0.000003764 -0.000001450 0.000002440 -0.000001089 -0.000001474 0.000000087 -0.000001052 -0.000001939 0.000001588 -0.000000963 -0.000000001 0.000001208 -0.000002402 0.000002593 -0.000000255 -0.000001153 -0.000000052 -0.000000767 -0.000001658 -0.000002687 -0.000001038 0.000002150 0.000001809 -0.000000645 -0.000001018 -0.000004268 -0.000000902 0.000000722 -0.000001946 -0.000000152 0.000005102 0.000005164 -0.000001064 0.000004403 0.000003170 -0.000000515 0.000001789 0.000004623 228.16199999999986 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000052095 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20614.inp" -scrdir="/scratch/" chk=000052095-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 000052095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000035 0.076862 0.028037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.608023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.6586450534 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039624 0.000000 4.537467 7.196104 0.000000 2.327845 3.844857 3.801561 0.000000 5.372397 8.252631 1.485177 4.984889 0.000000 5.700710 8.067814 1.487740 4.469569 2.368430 0.000000 6.642920 9.442739 2.366769 6.164731 1.543691 2.478131 0.000000 6.910855 9.436470 2.415679 5.949622 2.449542 1.559324 1.564621 0.000000 3.434236 6.025696 1.471014 2.506978 2.494557 2.502270 3.743838 3.770464 0.000000 2.847261 4.921139 2.497161 1.471753 3.836827 3.153348 4.847417 4.583560 1.548583 0.000000 1.267202 2.825819 4.610651 1.389526 5.603244 5.552206 6.894575 6.932543 3.299331 2.499949 0.000000 2.454214 2.391497 5.975399 2.436036 6.916893 6.827633 8.266267 8.263590 4.575119 3.829481 1.513839 0.000000 3.155955 1.396698 7.166015 3.581007 8.152150 8.021004 9.458407 9.451220 5.833224 4.910052 2.564041 1.426562 0.000000 3.519656 3.688240 6.333596 3.040826 7.142262 7.101759 8.556838 8.542470 4.865090 4.433053 2.533458 1.414327 2.444837 0.000000 4.484996 2.484719 8.426071 4.787098 9.365548 9.244983 10.718211 10.701630 7.038529 6.191792 3.859448 2.465128 1.417306 2.819843 0.000000 4.752954 4.231294 7.728795 4.398671 8.499098 8.456773 9.929229 9.905016 6.258444 5.820583 3.843560 2.466484 2.837347 1.414523 2.452608 0.000000 5.133204 3.755748 8.664008 5.109820 9.511295 9.430451 10.921747 10.897969 7.211839 6.567438 4.350914 2.839481 2.450479 2.437210 1.413470 1.410841 0.000000 4.360875 1.464636 8.576659 5.286632 9.631337 9.442072 10.785256 10.786272 7.456641 6.313847 4.284208 3.735804 2.453072 4.897141 2.881849 5.135340 4.294836 0.000000 5.783908 8.629142 2.171025 5.211508 1.121486 2.771888 2.199978 2.913272 2.759309 4.260006 5.862880 7.025534 8.348916 7.026117 9.461347 8.314664 9.439545 10.049933 0.000000 5.040330 8.036413 2.138409 5.145855 1.104329 3.338177 2.225479 3.414382 2.826013 4.111337 5.495074 6.819642 7.987280 7.121861 9.206252 8.465460 9.409971 9.366009 1.800677 0.000000 5.698130 7.769516 2.146203 4.328324 3.319198 1.104816 3.332071 2.228399 2.909636 2.988495 5.487374 6.759478 7.841371 7.167498 9.090071 8.512839 9.380579 9.084215 3.836327 4.165854 0.000000 6.030109 8.288738 2.160513 4.504056 2.844894 1.121581 3.142801 2.212352 2.688011 3.430013 5.681713 6.791959 8.063978 6.852375 9.184830 8.137814 9.211242 9.702743 2.803539 3.877738 1.796068 0.000000 7.538061 10.401062 3.331159 7.079748 2.211400 3.349860 1.103979 2.236033 4.598126 5.827637 7.788404 9.109884 10.346054 9.292121 11.565487 10.630240 11.686488 11.759236 2.439363 2.760553 4.272224 3.780357 0.000000 6.680988 9.466568 2.802540 6.481580 2.177007 3.097289 1.103472 2.203645 4.198496 5.111355 7.096955 8.541918 9.633778 8.990305 10.950046 10.386745 11.281306 10.737405 3.081761 2.433398 3.706922 3.975173 1.787888 0.000000 7.353856 9.754782 3.089711 6.450015 3.300513 2.216275 2.212261 1.103078 4.471636 5.016614 7.431201 8.812062 9.909148 9.221376 11.206578 10.600356 11.511387 11.040064 3.938137 4.117458 2.395921 3.023585 2.878957 2.357562 0.000000 7.759403 10.252086 3.249469 6.616169 3.105309 2.203708 2.221856 1.104282 4.451667 5.341183 7.673086 8.918963 10.164108 9.054490 11.355408 10.369935 11.441550 11.631670 3.208419 4.136276 2.887436 2.343944 2.412498 3.033221 1.779696 0.000000 4.067037 6.438995 2.159263 2.726405 2.912132 2.735465 4.158889 4.040555 1.123196 2.191595 3.648595 4.654930 6.018397 4.622228 7.082439 5.939277 7.042711 7.899963 2.739980 3.417109 3.253561 2.437017 4.851319 4.835586 4.884985 4.468102 0.000000 2.903853 5.771538 2.104876 2.747561 2.633983 3.425576 4.072310 4.474173 1.104931 2.157097 3.059397 4.329192 5.562537 4.644600 6.755225 6.021901 6.942069 7.180068 2.887381 2.525539 3.908285 3.665709 4.845230 4.412989 5.187095 5.192188 1.797856 0.000000 2.553052 4.701094 2.740586 2.102722 4.019889 3.569297 4.918421 4.803692 2.165060 1.103589 2.646848 4.111044 4.980305 4.979826 6.355767 6.356410 6.934816 6.000374 4.674259 4.094692 3.309393 4.124130 5.961277 4.939797 5.065903 5.711123 3.092176 2.451361 0.000000 3.848412 5.508197 2.754716 2.100704 4.212831 2.852535 4.962725 4.346738 2.198181 1.104919 3.349076 4.511719 5.525669 5.046849 6.756337 6.369397 7.111520 6.845851 4.620062 4.710985 2.378776 3.061992 5.954311 5.274466 4.669292 5.022063 2.578911 3.085784 1.792738 0.000000 3.223259 4.120880 4.404965 1.020800 5.610039 4.814482 6.746036 6.356440 3.128629 2.167786 2.079242 2.540377 3.657867 2.837420 4.674152 4.064207 4.833441 5.511538 5.706560 5.902497 4.613429 4.647452 7.625179 7.164541 6.876314 6.900800 3.022544 3.530977 2.961177 2.366956 0.000000 3.685822 4.556763 5.689247 2.872965 6.398578 6.414597 7.825399 7.818221 4.228185 4.086651 2.717860 2.167222 3.435321 1.096414 3.915977 2.178211 3.431607 5.860437 6.161263 6.452077 6.602701 6.064252 8.491169 8.355762 8.578389 8.249729 3.803230 4.052857 4.797616 4.690280 2.656900 0.000000 5.244080 2.764298 9.348354 5.706396 10.314001 10.171574 11.640270 11.622204 7.997371 7.068448 4.747200 3.460237 2.187319 3.913608 1.093844 3.437834 2.171524 2.564333 10.463964 10.119422 9.957690 10.160719 12.514509 11.813059 12.073657 12.311740 8.104424 7.704362 7.131037 7.605466 5.613806 5.009762 0.000000 5.632375 5.325598 8.197492 5.113199 8.869659 8.861525 10.310676 10.281901 6.737646 6.474111 4.712912 3.454887 3.931961 2.181297 3.446413 1.094637 2.181400 6.208058 8.551000 8.882426 8.997692 8.422049 10.930984 10.857898 11.047991 10.648187 6.257687 6.523094 7.119220 6.979727 4.692627 2.510584 4.342736 0.000000 6.203331 4.649129 9.726630 6.183400 10.548182 10.471177 11.971168 11.942822 8.267609 7.645801 5.446303 3.935231 3.439201 3.434100 2.171449 2.178057 1.095792 4.942439 10.431267 10.445069 10.426004 10.207331 12.713089 12.351726 12.572330 12.455445 8.046646 7.992954 8.027993 8.160567 5.851762 4.342358 2.488030 2.517462 0.000000 4.530054 2.044335 8.591836 5.592741 9.665167 9.452837 10.716632 10.723523 7.611827 6.412100 4.654862 4.433804 3.322638 5.715730 3.951917 6.111995 5.359494 1.099443 10.196369 9.372367 9.030503 9.830183 11.723184 10.562868 10.876742 11.627840 8.185743 7.353848 5.927245 6.912072 5.928576 6.599827 3.658524 7.198731 6.038188 0.000000 4.707883 2.131915 9.136190 5.916230 10.075947 10.108260 11.299325 11.424697 7.978084 6.980875 4.756541 4.079765 2.763463 5.106317 2.873359 5.177859 4.220403 1.107012 10.453319 9.717224 9.842024 10.357040 12.230206 11.248754 11.733190 12.272118 8.402967 7.567562 6.671290 7.621590 6.185083 6.100807 2.386581 6.206202 4.743005 1.804317 0.000000 5.170815 2.135259 9.188199 5.704632 10.320244 9.931255 11.457664 11.334224 8.036567 6.810792 4.868747 4.136882 2.799267 5.149990 2.872552 5.199780 4.222642 1.107926 10.698624 10.144531 9.507315 10.119299 12.443820 11.461318 11.578359 12.133726 8.387606 7.869453 6.602546 7.210614 5.742660 6.160226 2.343263 6.227309 4.729457 1.805615 1.811218 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,7,8,14,15,10,5,6,9,12,13,11,4,3,1,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s3;s4s9;s1s4;s11;s2s12;s12;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0514723 0.1427709 0.1332114 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= 11026 NPrTT= 55716 LenC2= 9251 LenP2D= 29279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.028987863741 -804.117650755798 -0.088662892057 -804.151833001331 -0.034182245533 -803.771817287372 0.380015713959 -804.340332572446 -0.568515285074 -804.358419933004 -0.018087360558 -804.363840548529 -0.005420615526 -804.364178600848 -0.000338052319 -804.364207125479 -0.000028524631 -804.364209201140 -0.000002075661 -804.364297696012 -0.000088494872 -804.364297599401 0.000000096611 -804.364297938372 -0.000000338970 -804.364297986405 -0.000000048033 -804.364298028730 -0.000000042326 -804.364298030100 -0.000000001370 -804.364298030140 -0.000000000040 -804.364298030135 0.000000000005 -804.364298030 18 8.003605950726e+02 -4.392024833937e+03 1.528641295781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908210. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.97D+02 8.35D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.80D+01 2.25D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.23D-01 7.41D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.83D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.96D-08 9.80D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.75D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.785 4.377 171.316 1.156 -2.254 119.487 327.599 9.913 333.430 2.491 -20.543 210.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2393.200S 2017-05-18T20:10:33.000+02:00 -18.79189 -18.71947 -14.01829 -13.97950 -9.99135 -9.97088 -9.95021 -9.92334 -9.91708 -9.91355 -9.91352 -9.91185 -9.91122 -9.91034 -9.90941 -9.90552 -9.89056 -9.88785 -0.97088 -0.93224 -0.84250 -0.83027 -0.77964 -0.71047 -0.69582 -0.68401 -0.65217 -0.64608 -0.63284 -0.58287 -0.55721 -0.53915 -0.52078 -0.51479 -0.50292 -0.49064 -0.46138 -0.44078 -0.43131 -0.42805 -0.41750 -0.41303 -0.40489 -0.39710 -0.38912 -0.37654 -0.37252 -0.36184 -0.34875 -0.34136 -0.33695 -0.33128 -0.32703 -0.31886 -0.31680 -0.30350 -0.29790 -0.29601 -0.28432 -0.28197 -0.27714 -0.27245 -0.23249 -0.20638 -0.19699 -0.18809 -0.15601 -0.05204 -0.03264 -0.00122 0.04379 0.06117 0.07704 0.09108 0.09261 0.09658 0.09872 0.10268 0.10665 0.11489 0.12505 0.12955 0.13353 0.13952 0.14570 0.14956 0.15529 0.16154 0.16880 0.16994 0.17046 0.17347 0.18287 0.18866 0.19869 0.20955 0.21862 0.22139 0.22633 0.23097 0.23422 0.23957 0.24885 0.25263 0.25454 0.25596 0.27382 0.28014 0.28151 0.28736 0.29124 0.29847 0.30403 0.30534 0.30868 0.32183 0.32654 0.33940 0.34625 0.35022 0.35535 0.36044 0.36748 0.37169 0.38098 0.38891 0.38934 0.39917 0.40478 0.41099 0.41291 0.43204 0.43656 0.43902 0.44154 0.44690 0.45184 0.45579 0.46347 0.48265 0.49534 0.50766 0.51865 0.52855 0.53377 0.56274 0.58596 0.60752 0.61826 0.63052 0.64080 0.65570 0.67532 0.70466 0.72093 0.74301 0.76064 0.79862 0.81981 0.82265 0.84655 0.85742 0.86512 0.87967 0.88377 0.90357 0.91194 0.92396 0.93630 0.94425 0.95257 0.97889 0.98783 1.00053 1.01035 1.01595 1.03830 1.04548 1.05629 1.06366 1.07020 1.10696 1.10801 1.12486 1.13942 1.14588 1.15327 1.16305 1.18336 1.20663 1.22752 1.23467 1.25712 1.28063 1.30694 1.32847 1.45008 1.47084 1.51962 1.57117 1.73472 1.78914 22.29228 22.48842 22.51083 22.52204 22.55233 22.57613 22.59075 22.59378 22.61711 22.65045 22.66058 22.68388 22.69141 22.77970 31.48661 31.54802 41.56021 41.58048 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244089 -0.245585 -0.082305 -0.362002 -0.357310 -0.364193 -0.443016 -0.448703 -0.337922 -0.396906 0.150260 0.149396 0.192710 -0.365001 -0.360885 -0.251029 -0.224968 -0.536824 0.172868 0.234191 0.215268 0.177846 0.204049 0.230822 0.224909 0.213683 0.164616 0.257304 0.260351 0.222364 0.310853 0.250373 0.241198 0.229914 0.226465 0.251079 0.224507 0.215715 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 O O N N C C C C C C C C C C C C C C -0.244089 -0.245585 -0.082305 -0.051149 0.049749 0.028920 -0.008145 -0.010112 0.083997 0.085808 0.150260 0.149396 0.192710 -0.114627 -0.119687 -0.021114 0.001497 0.154476 0.00000 4.80291842e-01 8.44225286e-01 -1.18597097e+00 2.24785048e+02 4.37665349e+00 1.71315704e+02 1.15600013e+00 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