Gaussian 09 GINC-KIMIK2020 CBGUSER 000050697 EM64L-G09RevD.01 16-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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8142.inp" -scrdir="/scratch/" chk=000050697.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 000050697 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 11 12 12 5 9 30 18 37 38 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 28 29 31 32 13 14 15 16 33 17 34 18 35 18 36 1.4208 1.362 1.2212 1.4683 1.463 1.0205 1.4103 1.0113 1.0114 1.5348 1.5275 1.0982 1.5263 1.0965 1.098 1.5249 1.0969 1.0956 1.5268 1.0975 1.0957 1.0954 1.0966 1.5175 1.0984 1.0978 1.0956 1.0965 1.4848 1.3797 1.3799 1.3949 1.086 1.395 1.0858 1.3949 1.087 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 9 18 18 37 3 3 3 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 9 9 24 3 3 3 8 8 26 5 5 5 11 11 28 1 1 1 10 10 31 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 30 30 37 38 38 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 10 31 32 31 32 32 2 13 13 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 116.0806 111.6601 109.2321 109.0503 120.0449 120.0312 119.9238 110.7767 109.0813 108.9718 110.5233 109.0235 108.4153 111.245 110.0588 110.1707 109.3037 109.1395 106.8139 110.5642 109.4607 110.0638 109.4941 110.0835 107.1059 111.2308 109.4328 109.7206 109.6306 109.778 106.9503 111.4639 108.908 109.8393 109.4829 110.3876 106.6275 111.5157 111.0408 110.0971 109.4555 109.1014 105.4368 108.5319 108.4642 109.3725 111.2661 110.1185 109.0508 125.9474 110.7911 123.2615 118.9002 118.9013 122.1986 118.9052 121.7718 119.3226 118.901 122.5274 118.5664 120.0021 119.3058 120.6921 119.9981 119.3196 120.6821 120.0057 119.9992 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 12 12 12 11 11 9 9 9 30 30 30 5 5 5 30 30 30 37 37 38 38 3 3 3 10 10 10 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 1 1 2 2 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 12 12 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 31 32 2 13 6 10 19 6 10 19 8 26 27 8 26 27 16 17 16 17 7 20 21 7 20 21 7 20 21 11 28 29 11 28 29 11 28 29 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 1 31 32 1 31 32 1 31 32 14 15 14 15 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 4 17 4 17 4 16 4 16 179.9949 58.9825 -59.8453 0.0112 -179.9452 58.7966 -179.3321 -61.1427 -61.9006 59.9706 178.16 -58.878 -179.7752 63.7926 61.9253 -58.9718 -175.4041 179.9604 -0.0485 0.0515 -179.9574 -55.6597 -176.961 65.5102 -176.6818 62.0168 -55.512 64.2488 -57.0526 -174.5814 59.9086 -62.4524 -178.8394 -178.0669 59.5721 -56.815 -58.6296 179.0094 62.6224 52.4411 -68.2613 174.2761 174.1827 53.4804 -63.9822 -69.3305 169.9671 52.5046 -52.1223 69.1596 -173.7832 68.5602 -170.1579 -53.1007 -173.9458 -52.6638 64.3934 55.3878 175.9483 -66.9677 -65.7784 54.7821 171.866 177.0153 -62.4242 54.6597 -179.2755 -60.0067 61.0299 -56.0075 63.2613 -175.7021 58.895 178.1637 -60.7997 149.9475 -30.0192 -30.0103 150.023 -179.9548 -0.1868 0.0108 179.7789 179.9638 -0.8802 -0.0018 179.1542 -0.0178 179.9399 -179.7915 0.1661 -0.0003 179.8201 -179.1901 0.6304 -179.993 0.0159 0.0499 -179.9412 -179.9979 -0.0067 0.1842 -179.8247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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= 9024 LenP2D= 28825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00313 0.00497 0.00598 0.00626 0.00691 0.00802 0.01554 0.01557 0.01899 0.01917 0.01976 0.02156 0.02157 0.02162 0.02205 0.02246 0.02257 0.02284 0.02298 0.02339 0.03309 0.03673 0.03855 0.04061 0.04415 0.04717 0.04916 0.04938 0.05143 0.05482 0.05635 0.05712 0.06002 0.06349 0.06461 0.06956 0.07967 0.08067 0.08144 0.08378 0.08680 0.08880 0.09581 0.11224 0.11995 0.12268 0.12296 0.13414 0.14458 0.15627 0.16000 0.16001 0.16002 0.16010 0.16019 0.16434 0.18171 0.20426 0.21075 0.22001 0.22240 0.22965 0.23741 0.24837 0.25025 0.25028 0.25163 0.27730 0.28103 0.28971 0.29241 0.29365 0.30082 0.30698 0.33105 0.33644 0.33881 0.33902 0.33948 0.33960 0.33995 0.34056 0.34070 0.34104 0.34165 0.34169 0.34274 0.34299 0.34820 0.35152 0.35242 0.35344 0.35465 0.35927 0.41005 0.42481 0.43531 0.44067 0.44137 0.45736 0.45753 0.46456 0.46481 0.48840 0.50041 0.52004 0.93671 RFO step: Lambda=-5.68631042D-09. 1 2 0.00108412 0.00000050 0.00000023 0.00000004 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 D98 D99 D100 D101 D102 D103 2.81650 2.65433 2.38088 2.81848 2.80722 1.95219 2.62913 1.91994 1.91998 2.94019 2.91765 2.10205 2.92799 2.09478 2.09900 2.92746 2.09795 2.09166 2.93290 2.09725 2.09400 2.08942 2.09522 2.89078 2.09643 2.09099 2.08371 2.09033 2.79810 2.68634 2.68643 2.64906 2.06981 2.65156 2.06684 2.69973 2.07268 2.69930 2.07295 2.02126 1.97241 1.92174 1.93554 2.11043 2.10936 2.06339 1.96484 1.91508 1.85365 1.95061 1.87820 1.89741 1.93696 1.91768 1.89916 1.92386 1.91634 1.86842 1.94162 1.90344 1.92411 1.90250 1.92818 1.86200 1.92434 1.91242 1.92724 1.90599 1.92249 1.87048 1.97868 1.89256 1.87806 1.93574 1.90530 1.86954 1.96175 1.91197 1.90771 1.90502 1.91064 1.86419 1.85670 1.91217 1.89811 1.95464 1.95670 1.88467 2.13421 1.95791 2.19107 2.06935 2.14172 2.07212 2.11180 2.06367 2.10771 2.10802 2.07539 2.09978 2.09956 2.09622 2.08741 2.10232 2.09498 2.08589 2.10494 2.10569 2.07256 3.11012 0.99402 -1.06228 0.00658 -3.13591 0.92947 3.11364 -1.12170 -1.24563 0.93854 2.98639 -0.94191 -3.09972 1.16678 1.22565 -0.93215 -2.94884 3.13947 -0.00174 0.00007 -3.14114 -0.92591 -3.05814 1.18458 -3.09056 1.06039 -0.98007 1.11068 -1.02156 -3.06202 1.06028 -1.06071 -3.09776 -3.03057 1.13163 -0.90542 -0.96001 -3.08100 1.16514 0.93398 -1.16503 3.07930 3.06262 0.96361 -1.07525 -1.16634 3.01783 0.97897 -0.93184 1.16645 -3.06034 1.16772 -3.01717 -0.96078 -3.07482 -0.97653 1.07986 0.93701 3.07099 -1.15624 -1.16515 0.96883 3.02479 3.06832 -1.08089 0.97507 -3.12000 -1.03130 1.09044 -0.99505 1.09365 -3.06779 1.03971 3.12841 -1.03304 3.12845 -0.01437 -0.01407 3.12629 3.14077 -0.00119 0.00036 3.14159 -3.13942 0.00081 0.00094 3.14117 -0.00122 3.14059 3.14075 -0.00063 -0.00138 3.13979 -3.14159 -0.00042 -3.14044 0.00078 0.00094 -3.14103 -3.14146 0.00051 0.00056 -3.14066 -0.00001 0.00000 -0.00003 0.00001 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 0.00001 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0.00049 0.00049 0.00047 0.00036 0.00036 0.00034 0.00041 0.00041 0.00039 0.00006 0.00016 0.00010 0.00020 0.00007 0.00001 -0.00003 -0.00008 -0.00007 -0.00015 0.00003 -0.00005 0.00001 0.00003 0.00006 0.00009 0.00000 0.00004 0.00008 0.00012 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00000 0.00001 0.00002 0.00003 0.00000 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-0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00014 0.00007 0.00005 0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00012 -0.00016 -0.00014 -0.00001 -0.00001 0.00002 -0.00007 -0.00008 -0.00003 0.00010 0.00006 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00005 0.00001 -0.00014 0.00000 0.00002 -0.00001 0.00012 0.00002 0.00012 0.00003 -0.00004 -0.00018 -0.00001 0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00019 -0.00006 -0.00015 0.00016 0.00015 0.00026 0.00028 0.00025 0.00067 0.00068 0.00065 -0.00021 -0.00020 -0.00019 -0.00063 -0.00062 -0.00061 -0.00003 -0.00003 -0.00003 -0.00003 -0.00017 -0.00016 -0.00015 -0.00009 -0.00008 -0.00007 -0.00021 -0.00020 -0.00019 0.00017 0.00027 0.00024 0.00009 0.00020 0.00017 0.00024 0.00034 0.00031 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00007 0.00004 0.00010 0.00010 0.00007 0.00013 0.00010 0.00007 0.00013 0.00100 0.00101 0.00098 0.00090 0.00092 0.00088 0.00099 0.00100 0.00097 0.00018 0.00027 0.00016 0.00026 0.00007 0.00005 -0.00002 -0.00004 -0.00012 -0.00014 -0.00003 -0.00005 0.00005 0.00004 0.00007 0.00006 0.00004 0.00007 0.00006 0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 2.81647 2.65433 2.38084 2.81862 2.80729 1.95223 2.62915 1.91994 1.91998 2.94014 2.91769 2.10204 2.92801 2.09478 2.09901 2.92745 2.09795 2.09166 2.93288 2.09726 2.09399 2.08942 2.09521 2.89080 2.09643 2.09099 2.08371 2.09032 2.79813 2.68633 2.68642 2.64906 2.06981 2.65157 2.06683 2.69972 2.07267 2.69929 2.07295 2.02122 1.97228 1.92158 1.93540 2.11042 2.10935 2.06341 1.96477 1.91500 1.85362 1.95070 1.87826 1.89744 1.93695 1.91770 1.89916 1.92385 1.91637 1.86840 1.94163 1.90343 1.92411 1.90249 1.92817 1.86200 1.92434 1.91242 1.92723 1.90596 1.92255 1.87047 1.97865 1.89254 1.87802 1.93576 1.90536 1.86955 1.96161 1.91197 1.90773 1.90501 1.91076 1.86421 1.85682 1.91221 1.89807 1.95446 1.95670 1.88475 2.13422 1.95792 2.19105 2.06931 2.14173 2.07214 2.11180 2.06367 2.10772 2.10800 2.07541 2.09978 2.09954 2.09621 2.08743 2.10232 2.09498 2.08589 2.10493 2.10568 2.07257 3.10993 0.99396 -1.06243 0.00674 -3.13576 0.92973 3.11392 -1.12145 -1.24496 0.93923 2.98704 -0.94212 -3.09992 1.16659 1.22502 -0.93278 -2.94945 3.13944 -0.00177 0.00005 -3.14117 -0.92608 -3.05830 1.18443 -3.09065 1.06031 -0.98014 1.11046 -1.02176 -3.06221 1.06045 -1.06044 -3.09752 -3.03048 1.13182 -0.90525 -0.95977 -3.08065 1.16545 0.93400 -1.16501 3.07932 3.06264 0.96363 -1.07523 -1.16633 3.01785 0.97899 -0.93180 1.16645 -3.06037 1.16776 -3.01718 -0.96081 -3.07479 -0.97654 1.07983 0.93708 3.07103 -1.15613 -1.16505 0.96891 3.02492 3.06842 -1.08082 0.97520 -3.11900 -1.03029 1.09142 -0.99415 1.09456 -3.06691 1.04069 3.12941 -1.03207 3.12863 -0.01410 -0.01391 3.12655 3.14084 -0.00113 0.00034 3.14155 -3.13954 0.00067 0.00091 3.14112 -0.00117 3.14063 3.14082 -0.00057 -0.00133 3.13987 -3.14152 -0.00032 -3.14047 0.00075 0.00091 -3.14105 -3.14147 0.00049 0.00051 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.003525 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.076020e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 11 12 12 5 9 30 18 37 38 6 10 19 7 20 21 8 22 23 9 24 25 26 27 11 28 29 31 32 13 14 15 16 33 17 34 18 35 18 36 1.4904 1.4046 1.2599 1.4915 1.4855 1.0331 1.3913 1.016 1.016 1.5559 1.544 1.1124 1.5494 1.1085 1.1107 1.5491 1.1102 1.1069 1.552 1.1098 1.1081 1.1057 1.1087 1.5297 1.1094 1.1065 1.1027 1.1062 1.4807 1.4216 1.4216 1.4018 1.0953 1.4031 1.0937 1.4286 1.0968 1.4284 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 9 18 18 37 3 3 3 6 6 10 5 5 5 7 7 20 6 6 6 8 8 22 7 7 7 9 9 24 3 3 3 8 8 26 5 5 5 11 11 28 1 1 1 10 10 31 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 4 4 16 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 30 30 37 38 38 6 10 19 10 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 10 31 32 31 32 32 2 13 13 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 115.8094 113.0106 110.1078 110.8985 120.9188 120.8577 118.2234 112.5769 109.726 106.2062 111.7614 107.6131 108.7138 110.9799 109.875 108.8138 110.2293 109.798 107.0527 111.2466 109.0591 110.2435 109.0049 110.4763 106.6845 110.2564 109.5738 110.4226 109.2054 110.1506 107.1707 113.3701 108.4357 107.6047 110.9097 109.1659 107.1169 112.4002 109.5476 109.3037 109.1495 109.4716 106.8105 106.381 109.5595 108.7539 111.9926 112.1107 107.9837 122.281 112.1797 125.5393 118.5649 122.7112 118.7238 120.9972 118.2398 120.7629 120.7805 118.911 120.3084 120.2956 120.1044 119.6 120.4539 120.0337 119.5124 120.6042 120.6469 118.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 11 11 9 9 9 30 30 30 5 5 5 30 30 30 37 37 38 38 3 3 3 10 10 10 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 1 1 2 2 12 12 15 15 12 12 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 12 12 5 5 5 5 5 5 9 9 9 9 9 9 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 31 32 2 13 6 10 19 6 10 19 8 26 27 8 26 27 16 17 16 17 7 20 21 7 20 21 7 20 21 11 28 29 11 28 29 11 28 29 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 3 26 27 3 26 27 3 26 27 1 31 32 1 31 32 1 31 32 14 15 14 15 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 4 17 4 17 4 16 4 178.1965 56.9531 -60.8644 0.377 -179.6745 53.2546 178.3983 -64.2686 -71.3692 53.7745 171.1076 -53.9677 -177.6007 66.8516 70.2244 -53.4085 -168.9562 179.8785 -0.0999 0.0042 -179.9741 -53.0506 -175.2187 67.8715 -177.0761 60.7558 -56.1541 63.637 -58.5311 -175.4409 60.7495 -60.7742 -177.4884 -173.6389 64.8375 -51.8767 -55.0045 -176.5282 66.7576 53.5132 -66.7511 176.4308 175.475 55.2107 -61.6075 -66.8266 172.9091 56.091 -53.3906 66.8325 -175.3448 66.9056 -172.8712 -55.0486 -176.1744 -55.9513 61.8714 53.6867 175.9549 -66.2474 -66.7581 55.5101 173.3078 175.8015 -61.9303 55.8674 -178.7626 -59.0891 62.4778 -57.0121 62.6615 -175.7716 59.5709 179.2444 -59.1887 179.2473 -0.8231 -0.8062 179.1234 179.953 -0.0679 0.0205 179.9996 -179.8754 0.0463 0.0541 179.9758 -0.0698 179.9425 179.9517 -0.036 -0.0789 179.8968 -179.9996 -0.0239 -179.934 0.0447 0.0537 -179.9675 -179.9922 0.0291 0.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302022 0.000000 4.204401 5.206669 0.000000 6.268227 6.406199 10.348977 0.000000 3.749753 5.150574 1.468333 9.909170 0.000000 4.902198 6.576934 2.471932 10.769558 1.534803 0.000000 6.228471 7.653047 2.917284 12.240062 2.526455 1.526318 0.000000 6.486067 7.637524 2.471098 12.584024 2.906752 2.508000 1.524902 0.000000 5.613828 6.415592 1.463008 11.797598 2.425321 2.898776 2.518485 1.526826 0.000000 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-15.5968 -13.6046 -5.8880 -5.1692 -4.6981 253.5913 -22.2812 3.5251 48.9521 -38.0212 -47.3343 -7.3083 4.7590 -6.1941 -11.6920 -8591.9974 -908.1727 -283.5530 -320.1718 -303.8127 -82.9348 -21.1483 22.7620 8.2872 -1756.2372 -1869.9273 -205.5756 -20.6177 -10.1381 6.3586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334643 0.000000 4.320107 5.311434 0.000000 6.421745 6.514021 10.611514 0.000000 3.821949 5.223187 1.491476 10.152946 0.000000 4.981460 6.663786 2.535172 11.038974 1.555881 0.000000 6.330578 7.758172 2.965492 12.526530 2.558860 1.549428 0.000000 6.637375 7.806461 2.538631 12.891651 2.969542 2.557385 1.549143 0.000000 5.768551 6.583116 1.485519 12.090282 2.482627 2.951166 2.544303 1.552026 0.000000 2.418151 4.235218 2.482493 8.633501 1.543955 2.566275 3.935913 4.391592 3.831419 0.000000 1.490427 2.740394 2.991550 7.895562 2.554202 3.932000 5.112356 5.339562 4.378505 1.529733 0.000000 1.404608 1.259907 5.289562 5.725850 4.992513 6.279140 7.546062 7.736494 6.690133 3.725687 2.452998 0.000000 2.394924 2.438960 6.585895 4.245919 6.212746 7.354103 8.724418 8.984645 8.029750 4.800792 3.766264 1.480690 0.000000 3.706450 2.901395 7.728031 3.726485 7.466577 8.687556 10.009343 10.194294 9.132262 6.122752 4.944115 2.495228 1.421551 0.000000 2.781209 3.717796 6.966483 3.729187 6.429057 7.327843 8.802978 9.196059 8.444869 4.905057 4.271314 2.547237 1.421595 2.446252 0.000000 4.852120 4.302633 8.981980 2.449583 8.668821 9.797024 11.180201 11.413308 10.414913 7.252155 6.198969 3.793595 2.457322 1.401820 2.827043 0.000000 4.184335 4.893082 8.333216 2.449904 7.788905 8.608411 10.109484 10.527535 9.815550 6.253122 5.674360 3.827752 2.455876 2.823134 1.403144 2.458526 0.000000 5.063010 5.148378 9.270767 1.391275 8.830720 9.781616 11.245793 11.585175 10.743945 7.327656 6.526059 4.334659 2.854645 2.454924 2.457815 1.428634 1.428406 0.000000 4.117454 5.199986 2.094733 10.480891 1.112357 2.169211 2.800664 3.336507 2.723827 2.173288 2.751419 5.141482 6.442949 7.619092 6.795304 8.872169 8.172381 9.137088 0.000000 5.095527 6.895680 3.481603 10.928442 2.195965 1.108511 2.194837 3.518718 3.946990 2.821017 4.204056 6.419308 7.398898 8.754552 7.266098 9.805025 8.495737 9.709018 2.491325 0.000000 5.075928 6.936167 2.845151 10.851050 2.183845 1.110745 2.190962 2.859128 3.384744 2.768552 4.228441 6.421210 7.369537 8.735696 7.199251 9.766982 8.414141 9.643037 3.085026 1.784571 0.000000 6.575218 7.815643 3.372316 12.850210 2.846777 2.180973 1.110186 2.180019 2.831195 4.276552 5.280105 7.712947 8.953543 10.190859 9.129607 11.403209 10.461268 11.546351 2.633827 2.491118 3.099277 0.000000 7.167500 8.743412 3.973618 13.194066 3.521061 2.193782 1.106860 2.196507 3.511022 4.749556 6.048527 8.443501 9.544948 10.871163 9.498353 11.988640 10.753490 11.955066 3.817478 2.548646 2.507887 1.778551 0.000000 6.794372 8.102442 2.848136 12.835875 3.397580 2.855388 2.187127 1.109819 2.184883 4.596012 5.631591 7.930504 9.086329 10.319240 9.195664 11.478343 10.475509 11.569484 4.039964 3.871608 2.710270 3.095688 2.506406 0.000000 7.665097 8.701071 3.483791 13.964314 3.965729 3.519893 2.196747 1.108095 2.195805 5.441390 6.317421 8.718299 10.007156 11.185541 10.267272 12.432086 11.609487 12.647033 4.142637 4.362732 3.876771 2.491788 2.556290 1.784849 0.000000 6.294553 6.887492 2.113794 12.469237 3.421977 3.952398 3.512672 2.203676 1.105672 4.595140 4.956857 7.091296 8.427223 9.446760 8.916239 10.733951 10.268803 11.127988 3.716921 4.993731 4.206481 3.848157 4.366328 2.506651 2.561069 0.000000 5.997350 6.579439 2.105322 12.393259 2.763949 3.363433 2.827899 2.183572 1.108743 4.164307 4.524955 6.824113 8.233117 9.276808 8.756412 10.605749 10.152178 11.022884 2.536178 4.172530 4.064713 2.663006 3.844919 3.094990 2.497208 1.781417 0.000000 2.620246 4.611606 2.734986 8.420006 2.181908 2.847154 4.247270 4.547118 4.115940 1.109382 2.164301 3.946428 4.829314 6.182076 4.747683 7.213608 6.023714 7.164917 3.092549 3.236300 2.595943 4.826899 4.935586 4.478966 5.648145 4.735571 4.695661 0.000000 2.645620 4.647452 3.437205 8.470932 2.176616 2.738326 4.205211 4.990203 4.646553 1.106506 2.166310 3.985294 4.875751 6.237878 4.784376 7.271095 6.063609 7.215513 2.543578 2.537257 3.000451 4.449457 4.879830 5.238582 6.009703 5.518936 4.876104 1.779076 0.000000 4.333272 5.482425 1.033054 10.361442 2.085929 2.843857 3.411254 2.851317 2.090169 2.644456 3.239161 5.330164 6.504493 7.665588 6.777457 8.850896 8.090811 9.059310 2.963532 3.841534 2.739227 4.062003 4.262732 2.747550 3.848885 2.383478 2.973826 2.456034 3.656140 0.000000 2.130165 2.674531 2.671537 8.251442 2.826585 4.301147 5.292708 5.194521 4.026508 2.195284 1.102653 2.711456 4.086952 5.111608 4.764342 6.416163 6.142189 6.875842 3.100419 4.809240 4.530080 5.515096 6.284443 5.433206 6.129304 4.380637 4.238227 2.545540 3.099955 2.823330 0.000000 2.122507 2.713184 3.428477 8.251983 2.856451 4.255216 5.295480 5.628889 4.616105 2.199426 1.106153 2.728759 4.095676 5.135902 4.751122 6.434284 6.130017 6.878095 2.598924 4.387059 4.790559 5.229319 6.272662 6.110785 6.510094 5.265624 4.492596 3.102702 2.530260 3.942608 1.786778 0.000000 4.047609 2.560852 7.737004 4.621630 7.599886 8.936759 10.158488 10.248355 9.067344 6.391400 5.047622 2.668979 2.166550 1.095299 3.430935 2.176112 3.918224 3.453473 7.653089 9.068596 9.073129 10.269658 11.086947 10.440993 11.184876 9.316318 9.126584 6.554767 6.613196 7.751470 5.066571 5.105919 0.000000 2.416816 4.024144 6.343332 4.617494 5.693331 6.443116 7.953318 8.426618 7.813497 4.149455 3.823899 2.765614 2.172680 3.434139 1.093725 3.920704 2.171172 3.451172 6.142695 6.341725 6.258648 8.331374 8.582973 8.392785 9.513119 8.353196 8.179932 3.917242 3.937851 6.128297 4.441163 4.411321 4.326780 0.000000 5.829378 4.963774 9.871811 2.689773 9.621588 10.802483 12.154622 12.340932 11.277932 8.244411 7.110850 4.665100 3.449896 2.170364 3.923855 1.096813 3.453744 2.189053 9.780006 10.828758 10.798186 12.347245 12.992102 12.424407 13.338984 11.549058 11.431635 8.233095 8.294978 9.757781 7.255198 7.280980 2.512199 5.017513 0.000000 4.825590 5.855179 8.806161 2.688919 8.179443 8.826203 10.359471 10.855871 10.281525 6.636952 6.287144 4.715303 3.448767 3.920091 2.170919 3.453324 1.096959 2.188016 8.631722 8.646908 8.543155 10.767573 10.908046 10.739587 11.953091 10.774153 10.677438 6.313195 6.344488 8.508524 6.822918 6.800272 5.015171 2.504141 4.361857 0.000000 6.834933 7.217688 10.972345 1.015991 10.446557 11.211145 12.728771 13.155734 12.457170 8.907165 8.324957 6.315895 4.846903 4.552457 4.059911 3.374642 2.665491 2.102495 10.829293 11.051662 10.958148 13.096737 13.325984 13.050818 14.244805 12.871173 12.808690 8.626562 8.671638 10.679601 8.743005 8.734945 5.515727 4.778505 3.703082 2.470727 0.000000 7.139945 6.944494 11.328143 1.016010 10.925838 11.881827 13.347512 13.668168 12.796226 9.427833 8.584922 6.300002 4.846240 4.056636 4.554761 2.663810 3.374445 2.101895 11.211902 11.794462 11.725908 13.641831 14.052439 13.634472 14.727496 13.136004 13.065356 9.250129 9.305817 11.097439 8.880024 8.887648 4.783487 5.512049 2.470210 3.702167 1.743802 0.000000 1.4069885 0.1181982 0.1116752 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= 205 206 206 206 206 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 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= 8916 LenP2D= 28404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.01D-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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.995318398791 -804.034370789783 -0.039052390992 -804.262706642516 -0.228335852733 -803.224666502309 1.038040140206 -804.268667618214 -1.044001115904 -804.382141599722 -0.113473981508 -804.383964694708 -0.001823094986 -804.384195904719 -0.000231210010 -804.384251291875 -0.000055387156 -804.384332421014 -0.000081129139 -804.384331594297 0.000000826717 -804.384332877638 -0.000001283341 -804.384332869330 0.000000008308 -804.384332936000 -0.000000066670 -804.384332937885 -0.000000001885 -804.384332937904 -0.000000000019 -804.384332937944 -0.000000000040 -804.384332938 17 8.016095789694e+02 -4.377499150380e+03 1.520708802065e+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. 2.54762787e-01 -1.53087427e+00 -4.93990059e-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 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 0.010216259 -0.024727030 -0.004439255 -0.019369682 0.051301686 0.012022081 0.005052014 0.014219006 0.006830453 -0.013095592 0.005616143 0.002282220 0.008053410 -0.012108741 -0.008000757 -0.001724669 -0.006820030 0.008486721 -0.001804274 -0.001966731 0.000114635 -0.011695536 0.001135675 0.001448198 -0.005654763 0.005183026 -0.007108908 0.005738949 -0.001369426 0.002489103 -0.026727754 0.007460205 0.001819910 0.040359006 -0.028738035 -0.010104910 -0.043538596 0.011617165 0.006424400 0.022994475 0.011573213 -0.006880321 0.013801911 -0.027433990 0.001551377 -0.000146768 0.020373701 -0.004739080 -0.011650166 -0.014706222 0.007520267 0.037601475 -0.016185325 -0.007115812 -0.002749927 0.004841751 0.005834805 0.002775012 -0.006366493 0.004703825 0.003790507 -0.001547720 -0.007149900 -0.002043404 0.001826513 0.007584237 -0.004681303 -0.005701522 -0.000361046 0.000986950 -0.001373111 -0.007811493 -0.008406255 0.002268589 -0.000186457 -0.000389174 0.006468063 -0.003987181 0.001139561 0.001474358 0.007017596 -0.000791042 -0.000669088 -0.007441456 0.000274561 -0.004394676 0.004963280 0.005135490 -0.001614802 -0.010113354 -0.005514308 0.005374823 -0.000140490 -0.002129570 0.005707979 0.005893347 -0.004407764 0.004904257 0.001033090 -0.006494266 0.000598644 0.000167240 0.005685853 0.002448365 -0.002465995 0.002958272 -0.005985857 0.000982166 0.002632095 -0.003018733 0.000000146 0.003819014 0.000334370 -0.001122682 0.051301686 0.011787480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.406218039780 -804.406252668745 -0.000034628966 -804.406252734363 -0.000000065618 -804.406252797067 -0.000000062704 -804.406252820848 -0.000000023781 -804.406252822165 -0.000000001317 -804.406252822246 -0.000000000080 -804.406252822304 -0.000000000059 -804.406252822300 0.000000000004 -804.406252822 9 8.003397029524e+02 -4.330052103927e+03 1.497869347212e+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 -18.782275 -18.733839 -14.019191 -13.972674 -10.004602 -9.959852 -9.933004 -9.923001 -9.911634 -9.905725 -9.904702 -9.904312 -9.903156 -9.902716 -9.891631 -9.890797 -9.887925 -9.887686 -0.980751 -0.903352 -0.850697 -0.823619 -0.765834 -0.711176 -0.702553 -0.679847 -0.676140 -0.651915 -0.592168 -0.566269 -0.559853 -0.552610 -0.524422 -0.508847 -0.494907 -0.481000 -0.477681 -0.450367 -0.426929 -0.418442 -0.400173 -0.394870 -0.394342 -0.391345 -0.382000 -0.375173 -0.369447 -0.366668 -0.358166 -0.343614 -0.338037 -0.331646 -0.324992 -0.317744 -0.304695 -0.300373 -0.291176 -0.290857 -0.279543 -0.276135 -0.270865 -0.268968 -0.235092 -0.224776 -0.205763 -0.180652 -0.161192 -0.059500 -0.034387 0.027342 0.050662 0.064563 0.081667 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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 1.13239 0.85929 0.94737 0.90504 0.97849 1.17807 1.26116 0.18475 0.38346 0.46713 1.13252 0.85918 0.97336 0.85897 1.29676 1.05087 1.03009 0.44327 0.23582 0.38812 1.15941 0.83092 0.83868 0.76451 0.99153 1.11697 0.92169 0.22099 0.33187 0.09702 1.15903 0.83141 0.81193 0.75640 0.95846 0.98290 1.21326 0.19771 0.21999 0.55492 1.17438 0.81413 0.72933 0.55492 0.87188 0.85097 0.85617 0.02339 0.08726 0.10942 1.17431 0.81420 0.72287 0.61872 0.86439 0.87528 0.91361 0.07030 0.14167 0.21253 1.17431 0.81425 0.72210 0.62789 0.86857 0.89628 0.88617 0.11619 0.17008 0.13734 1.17431 0.81427 0.72456 0.60721 0.89572 0.87238 0.88391 0.15358 0.09714 0.14885 1.17434 0.81426 0.73139 0.62844 0.78721 0.89169 0.94667 0.08178 0.13231 0.26680 1.17427 0.81414 0.72390 0.63668 0.86468 0.88319 0.92508 0.07963 0.12918 0.22407 1.17442 0.81413 0.74720 0.61636 0.68358 0.91817 0.97670 -0.00448 0.10396 0.22600 1.17461 0.81387 0.80314 0.22726 0.87617 0.83479 0.74088 0.07198 0.10188 0.17428 1.17428 0.81395 0.74737 0.46662 0.88732 0.91175 0.83154 -0.07147 -0.22218 0.23655 1.17442 0.81401 0.75589 0.55476 0.91407 0.95420 0.73243 0.04050 0.17632 0.21968 1.17441 0.81399 0.75514 0.56143 0.94323 0.92380 0.73368 0.10208 0.09897 0.22125 1.17431 0.81415 0.74359 0.54034 0.93072 0.89127 0.81475 0.17576 0.05511 0.26831 1.17431 0.81415 0.74371 0.53287 0.90356 0.91625 0.81623 0.07180 0.15538 0.27327 1.17447 0.81411 0.77275 0.30772 0.84635 0.93475 0.76521 -0.08483 -0.20441 0.17446 0.51616 0.28296 0.51372 0.28809 0.51261 0.29834 0.51301 0.29037 0.51550 0.27104 0.51316 0.29404 0.51321 0.29156 0.51662 0.26298 0.51464 0.28016 0.51152 0.28405 0.51208 0.27312 0.50625 0.25933 0.51036 0.23245 0.51338 0.27008 0.51088 0.22376 0.51264 0.22329 0.51480 0.26523 0.51496 0.26722 0.49491 0.19590 0.49482 0.19529 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 -0.297133 -0.268943 -0.273585 -0.686004 -0.071843 -0.407881 -0.413167 -0.371954 -0.454868 -0.454831 -0.256048 0.181140 0.224260 -0.336265 -0.327969 -0.408315 -0.401531 0.499426 0.200882 0.198191 0.189052 0.196624 0.213461 0.192798 0.195229 0.220402 0.205203 0.204432 0.214802 0.234415 0.257184 0.216536 0.265367 0.264071 0.219970 0.217817 0.309187 0.309889 0.00000 6.99524508e-01 -1.63470116e+00 -3.69688459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7780 -4.1550 -0.9397 4.6161 -56.5428 -109.7791 -108.7604 -6.8579 -3.1989 0.8940 35.1513 -18.0850 -17.0663 -6.8579 -3.1989 0.8940 329.0182 -25.4664 11.1992 51.4286 -43.1217 -29.4083 -14.5417 5.6134 -3.5262 7.0858 -8530.8987 -925.0065 -272.1088 -365.1105 -165.8042 -99.3115 -1.3010 48.3360 -7.5375 -1832.2725 -2014.7774 -202.5146 63.0035 -22.1288 -5.2032 0 -804.4062528 3.714E-9 8.985E-6 26.1341636,-13.4457543,-12.6884093,-5.0986795,-2.3783148,0.6646652 C01 [X(C14H20N2O2)] 0.6995245 -1.6347012 -0.3696885 @ -0.000001128 0.000004334 0.000005750 0.000007455 -0.000029442 0.000015237 0.000003745 0.000023255 -0.000008260 0.000007958 -0.000004966 -0.000000869 -0.000007026 -0.000010535 0.000016644 0.000001586 0.000003472 -0.000017865 -0.000002163 0.000000125 -0.000010097 -0.000003393 0.000009067 -0.000003110 0.000000332 0.000004247 0.000009268 0.000004678 -0.000006644 -0.000009121 0.000010429 0.000005855 0.000005956 -0.000016451 0.000025572 0.000008254 0.000012077 -0.000012639 0.000009375 -0.000003560 -0.000002298 0.000015299 -0.000008196 0.000001747 -0.000004902 0.000006069 -0.000005917 0.000010683 0.000006979 -0.000000994 -0.000005762 -0.000009814 0.000001460 0.000002170 -0.000000781 -0.000007761 -0.000001409 -0.000002899 -0.000007636 -0.000017824 0.000000168 0.000004489 -0.000017218 -0.000001367 -0.000005867 -0.000007650 -0.000001018 0.000001042 -0.000017825 0.000002616 0.000013448 -0.000009847 0.000001395 0.000004740 -0.000003507 0.000003657 0.000013933 0.000010416 0.000001591 0.000000713 0.000009064 0.000003712 0.000003337 -0.000006548 -0.000010455 -0.000005208 -0.000007520 -0.000000898 0.000003702 -0.000002773 -0.000007021 -0.000000453 0.000009125 0.000005701 -0.000015679 0.000007995 0.000000123 -0.000004536 0.000020593 0.000001688 -0.000000651 -0.000005037 0.000000467 -0.000003612 0.000018728 -0.000001647 0.000000333 -0.000014422 -0.000002900 0.000000041 -0.000006106 -0.000001708 -0.000000074 0.000003112 228.16199999999986 AuxInfo=1/0/N:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000050697 EM64L-G09RevD.01 16-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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000050697-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050697 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| 0.000062 0.000015 0.064456 0.022886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358050e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.4367932651 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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334643 0.000000 4.320107 5.311434 0.000000 6.421745 6.514020 10.611514 0.000000 3.821949 5.223187 1.491476 10.152946 0.000000 4.981460 6.663786 2.535172 11.038973 1.555881 0.000000 6.330578 7.758173 2.965493 12.526530 2.558861 1.549429 0.000000 6.637374 7.806461 2.538630 12.891651 2.969541 2.557385 1.549143 0.000000 5.768551 6.583116 1.485519 12.090282 2.482627 2.951167 2.544304 1.552026 0.000000 2.418151 4.235219 2.482492 8.633501 1.543955 2.566274 3.935913 4.391592 3.831419 0.000000 1.490427 2.740394 2.991549 7.895562 2.554201 3.931999 5.112356 5.339562 4.378505 1.529733 0.000000 1.404609 1.259907 5.289561 5.725850 4.992512 6.279140 7.546062 7.736494 6.690132 3.725687 2.452998 0.000000 2.394925 2.438960 6.585895 4.245919 6.212746 7.354103 8.724419 8.984644 8.029750 4.800792 3.766264 1.480690 0.000000 3.706451 2.901395 7.728031 3.726485 7.466577 8.687556 10.009343 10.194294 9.132262 6.122752 4.944115 2.495228 1.421551 0.000000 2.781208 3.717795 6.966483 3.729187 6.429056 7.327843 8.802978 9.196058 8.444869 4.905057 4.271314 2.547237 1.421594 2.446252 0.000000 4.852120 4.302633 8.981980 2.449584 8.668821 9.797024 11.180201 11.413308 10.414913 7.252156 6.198969 3.793595 2.457322 1.401819 2.827043 0.000000 4.184335 4.893081 8.333215 2.449904 7.788904 8.608411 10.109485 10.527535 9.815550 6.253122 5.674360 3.827752 2.455875 2.823134 1.403144 2.458526 0.000000 5.063011 5.148377 9.270767 1.391275 8.830720 9.781616 11.245794 11.585175 10.743945 7.327656 6.526059 4.334659 2.854644 2.454924 2.457816 1.428634 1.428407 0.000000 4.117454 5.199987 2.094733 10.480891 1.112357 2.169212 2.800664 3.336506 2.723826 2.173288 2.751420 5.141482 6.442950 7.619092 6.795304 8.872170 8.172381 9.137088 0.000000 5.095527 6.895681 3.481603 10.928442 2.195965 1.108510 2.194836 3.518718 3.946990 2.821018 4.204057 6.419309 7.398898 8.754552 7.266098 9.805025 8.495737 9.709018 2.491326 0.000000 5.075927 6.936167 2.845150 10.851049 2.183845 1.110745 2.190963 2.859128 3.384744 2.768551 4.228440 6.421209 7.369536 8.735696 7.199250 9.766982 8.414140 9.643036 3.085026 1.784571 0.000000 6.575218 7.815644 3.372316 12.850210 2.846778 2.180974 1.110185 2.180019 2.831195 4.276552 5.280105 7.712947 8.953543 10.190859 9.129607 11.403209 10.461268 11.546352 2.633827 2.491118 3.099278 0.000000 7.167499 8.743413 3.973618 13.194065 3.521061 2.193782 1.106860 2.196508 3.511023 4.749555 6.048526 8.443501 9.544948 10.871163 9.498353 11.988640 10.753490 11.955066 3.817478 2.548645 2.507887 1.778550 0.000000 6.794372 8.102442 2.848137 12.835875 3.397581 2.855388 2.187128 1.109819 2.184884 4.596011 5.631591 7.930504 9.086329 10.319240 9.195664 11.478342 10.475509 11.569484 4.039964 3.871608 2.710270 3.095688 2.506406 0.000000 7.665097 8.701072 3.483792 13.964314 3.965730 3.519894 2.196748 1.108095 2.195806 5.441390 6.317421 8.718299 10.007156 11.185542 10.267272 12.432086 11.609487 12.647034 4.142637 4.362731 3.876771 2.491788 2.556291 1.784849 0.000000 6.294553 6.887492 2.113794 12.469237 3.421977 3.952398 3.512672 2.203675 1.105672 4.595140 4.956857 7.091296 8.427223 9.446760 8.916239 10.733951 10.268803 11.127988 3.716921 4.993731 4.206480 3.848156 4.366329 2.506651 2.561069 0.000000 5.997351 6.579440 2.105323 12.393260 2.763949 3.363434 2.827899 2.183572 1.108743 4.164307 4.524955 6.824113 8.233118 9.276809 8.756412 10.605749 10.152178 11.022885 2.536178 4.172531 4.064713 2.663006 3.844920 3.094991 2.497208 1.781417 0.000000 2.620245 4.611606 2.734986 8.420006 2.181908 2.847154 4.247270 4.547118 4.115941 1.109382 2.164300 3.946428 4.829313 6.182076 4.747682 7.213608 6.023714 7.164917 3.092549 3.236300 2.595942 4.826900 4.935586 4.478966 5.648145 4.735571 4.695662 0.000000 2.645620 4.647453 3.437205 8.470932 2.176616 2.738325 4.205211 4.990202 4.646553 1.106506 2.166310 3.985294 4.875751 6.237878 4.784376 7.271096 6.063610 7.215513 2.543578 2.537258 3.000450 4.449457 4.879830 5.238582 6.009703 5.518935 4.876104 1.779075 0.000000 4.333271 5.482425 1.033053 10.361441 2.085929 2.843856 3.411254 2.851317 2.090169 2.644455 3.239160 5.330164 6.504492 7.665588 6.777456 8.850895 8.090811 9.059310 2.963531 3.841534 2.739226 4.062003 4.262732 2.747551 3.848885 2.383479 2.973827 2.456034 3.656139 0.000000 2.130165 2.674532 2.671536 8.251441 2.826585 4.301146 5.292709 5.194521 4.026508 2.195284 1.102653 2.711456 4.086952 5.111608 4.764341 6.416162 6.142188 6.875842 3.100420 4.809241 4.530079 5.515096 6.284443 5.433206 6.129304 4.380637 4.238227 2.545540 3.099955 2.823329 0.000000 2.122507 2.713185 3.428477 8.251983 2.856451 4.255216 5.295480 5.628888 4.616104 2.199426 1.106153 2.728759 4.095676 5.135903 4.751122 6.434285 6.130018 6.878096 2.598924 4.387059 4.790559 5.229319 6.272662 6.110785 6.510094 5.265624 4.492596 3.102702 2.530260 3.942607 1.786779 0.000000 4.047609 2.560852 7.737003 4.621631 7.599886 8.936758 10.158488 10.248354 9.067343 6.391400 5.047621 2.668979 2.166550 1.095299 3.430934 2.176112 3.918224 3.453473 7.653089 9.068596 9.073128 10.269658 11.086947 10.440993 11.184876 9.316318 9.126584 6.554766 6.613196 7.751470 5.066570 5.105919 0.000000 2.416816 4.024143 6.343332 4.617493 5.693331 6.443116 7.953319 8.426618 7.813497 4.149455 3.823899 2.765613 2.172680 3.434139 1.093725 3.920704 2.171171 3.451172 6.142696 6.341726 6.258648 8.331375 8.582973 8.392785 9.513119 8.353196 8.179933 3.917242 3.937852 6.128297 4.441163 4.411321 4.326779 0.000000 5.829379 4.963773 9.871811 2.689774 9.621588 10.802482 12.154622 12.340931 11.277931 8.244411 7.110851 4.665100 3.449896 2.170364 3.923855 1.096813 3.453745 2.189053 9.780006 10.828758 10.798185 12.347245 12.992101 12.424407 13.338984 11.549058 11.431635 8.233094 8.294979 9.757780 7.255198 7.280980 2.512199 5.017512 0.000000 4.825590 5.855178 8.806160 2.688919 8.179443 8.826202 10.359471 10.855870 10.281524 6.636951 6.287144 4.715303 3.448767 3.920091 2.170919 3.453324 1.096959 2.188017 8.631722 8.646908 8.543154 10.767573 10.908045 10.739587 11.953091 10.774152 10.677439 6.313194 6.344488 8.508524 6.822918 6.800272 5.015172 2.504140 4.361858 0.000000 6.834934 7.217688 10.972346 1.015991 10.446558 11.211145 12.728772 13.155734 12.457171 8.907166 8.324958 6.315895 4.846903 4.552457 4.059912 3.374642 2.665492 2.102495 10.829294 11.051663 10.958148 13.096738 13.325984 13.050818 14.244806 12.871173 12.808691 8.626562 8.671639 10.679601 8.743005 8.734946 5.515728 4.778506 3.703083 2.470728 0.000000 7.139946 6.944494 11.328143 1.016011 10.925838 11.881827 13.347512 13.668167 12.796227 9.427833 8.584922 6.300002 4.846240 4.056636 4.554761 2.663810 3.374446 2.101895 11.211903 11.794462 11.725908 13.641832 14.052439 13.634473 14.727497 13.136005 13.065357 9.250129 9.305817 11.097439 8.880024 8.887648 4.783488 5.512049 2.470211 3.702168 1.743802 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:7,8,6,14,15,16,17,10,9,11,13,18,5,12,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,17.1/rA:38OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s3s8;s5;s1s10;s1s2;s12;s13;s13;s14;s15;s4s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s11;s11;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4069886 0.1181982 0.1116752 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= 8916 LenP2D= 28404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.01D-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= 206 206 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.042423157782 -804.162125616557 -0.119702458774 -804.231438309080 -0.069312692523 -803.592446907011 0.638991402069 -804.349541436857 -0.757094529846 -804.389288948220 -0.039747511363 -804.405814175415 -0.016525227195 -804.406326639741 -0.000512464326 -804.406373967658 -0.000047327917 -804.406381501339 -0.000007533681 -804.406228566355 0.000152934985 -804.406228528942 0.000000037413 -804.406228808187 -0.000000279245 -804.406228939525 -0.000000131338 -804.406228977872 -0.000000038347 -804.406228979859 -0.000000001987 -804.406228979949 -0.000000000090 -804.406228979950 -0.000000000002 -804.406228980 18 8.003398002535e+02 -4.330052194238e+03 1.497869371740e+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= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908252. 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= 5.16D+02 1.79D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.63D+02 3.25D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.16D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.73D-04 2.24D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.64D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.77D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.922 18.130 166.999 -8.861 -4.160 106.230 426.109 52.242 340.548 -25.390 -21.342 177.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.900S 2017-05-16T13:24:55.000+02:00 -18.78227 -18.73384 -14.01919 -13.97267 -10.00460 -9.95985 -9.93300 -9.92300 -9.91163 -9.90573 -9.90470 -9.90431 -9.90316 -9.90272 -9.89163 -9.89080 -9.88792 -9.88768 -0.98075 -0.90335 -0.85070 -0.82362 -0.76583 -0.71118 -0.70255 -0.67985 -0.67614 -0.65191 -0.59217 -0.56627 -0.55985 -0.55261 -0.52442 -0.50885 -0.49491 -0.48100 -0.47768 -0.45037 -0.42693 -0.41844 -0.40017 -0.39487 -0.39434 -0.39135 -0.38200 -0.37517 -0.36945 -0.36667 -0.35817 -0.34361 -0.33804 -0.33165 -0.32499 -0.31774 -0.30470 -0.30037 -0.29118 -0.29086 -0.27954 -0.27614 -0.27086 -0.26897 -0.23509 -0.22478 -0.20576 -0.18065 -0.16119 -0.05950 -0.03439 0.02734 0.05066 0.06457 0.08167 0.09603 0.09803 0.10283 0.10433 0.10578 0.11246 0.11765 0.12087 0.13516 0.14084 0.14562 0.15680 0.16082 0.16610 0.16658 0.17721 0.17977 0.18114 0.18601 0.18967 0.19566 0.19936 0.21163 0.21500 0.21912 0.21940 0.22229 0.22896 0.24185 0.24809 0.25998 0.26175 0.26551 0.28265 0.28707 0.29080 0.29182 0.30243 0.30732 0.30938 0.31981 0.33321 0.33557 0.34488 0.34749 0.35589 0.35853 0.36069 0.36381 0.37161 0.37908 0.38602 0.39328 0.40116 0.40640 0.41675 0.41917 0.42674 0.43010 0.43511 0.44495 0.45325 0.46083 0.46155 0.47924 0.49500 0.49715 0.49953 0.50550 0.51827 0.53179 0.54567 0.54802 0.56455 0.60206 0.61416 0.63098 0.63835 0.66147 0.66771 0.71003 0.71635 0.72590 0.74642 0.78574 0.78814 0.81510 0.84081 0.85028 0.86769 0.87407 0.89095 0.91188 0.91828 0.93542 0.94123 0.95128 0.96244 0.96854 0.98875 0.99978 1.02816 1.03332 1.04717 1.05514 1.05748 1.07467 1.08283 1.10312 1.11870 1.13131 1.14344 1.15890 1.16775 1.20251 1.20677 1.21225 1.21336 1.23289 1.29110 1.33121 1.36767 1.40981 1.42198 1.47105 1.49857 1.53914 1.69770 1.78976 22.28167 22.47284 22.49430 22.54429 22.57678 22.58569 22.60082 22.61158 22.66725 22.67051 22.67973 22.68185 22.71851 22.78409 31.48216 31.52835 41.54023 41.58062 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 -0.297132 -0.268942 -0.273609 -0.686002 -0.071804 -0.407866 -0.413184 -0.371985 -0.454773 -0.454820 -0.256069 0.181133 0.224269 -0.336262 -0.327980 -0.408329 -0.401532 0.499426 0.200876 0.198188 0.189040 0.196625 0.213469 0.192797 0.195227 0.220386 0.205174 0.204426 0.214798 0.234406 0.257189 0.216539 0.265368 0.264077 0.219975 0.217823 0.309189 0.309889 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 -0.297132 -0.268942 -0.039204 -0.066924 0.129072 -0.020637 -0.003090 0.016039 -0.029213 -0.035596 0.217659 0.181133 0.224269 -0.070894 -0.063903 -0.188354 -0.183709 0.499426 0.00000 -7.02717994e-01 -1.64142356e+00 3.32064828e-01 2.70921931e+02 1.81304758e+01 1.66999273e+02 -8.86065006e+00 -4.15951384e+00 1.06230436e+02 -15.0829 -5.0142 -0.0008 -0.0007 0.0006 9.6669 18.9063 22.1336 32.6949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2895 21.6170 31.9631 61.5045 90.8849 95.1752 102.7098 152.0031 170.7018 193.4767 223.6309 236.1981 292.9981 318.4004 334.0575 364.2861 380.9900 402.3548 406.7518 415.3333 439.2153 445.4129 464.5303 506.1477 508.3303 572.6468 608.3226 634.1978 670.8187 677.7520 755.3982 778.2274 786.5458 798.0714 823.9756 826.1409 831.0214 842.9082 857.3752 888.7631 910.5863 930.7635 952.3664 972.9550 983.6922 991.7336 998.6305 1017.5672 1046.3884 1061.3596 1068.9425 1090.0793 1098.9080 1107.7509 1129.1665 1130.2130 1149.9591 1178.8156 1180.1212 1205.6928 1249.2308 1249.7467 1255.0640 1278.8365 1290.5166 1307.6350 1312.9258 1323.8545 1326.4927 1335.0003 1340.3640 1342.1104 1353.4257 1373.2680 1391.7551 1436.7785 1446.5754 1452.5076 1455.5435 1459.2929 1467.9836 1471.5052 1485.1273 1516.7044 1570.6723 1611.2916 1631.5556 1645.9299 2946.0908 2957.9253 2963.6207 2965.5411 2975.4927 2979.0291 3010.0804 3020.4511 3025.8924 3034.9418 3042.4952 3049.0832 3091.9876 3122.1516 3125.1978 3158.0426 3172.8501 3390.5898 3561.9361 3701.8930 4.2543 3.6685 4.4101 4.4004 5.3530 4.6795 2.8597 2.7695 3.5162 4.5700 1.8938 4.6004 4.8082 1.7429 6.4037 3.2786 3.5246 1.2244 1.0589 2.7682 3.0307 3.3606 1.9875 2.9548 2.8238 2.1293 6.1820 6.8710 1.8808 3.8978 4.4163 3.3156 1.4261 1.8335 1.2666 5.2137 2.1997 1.8469 1.9594 1.7479 2.7174 3.5321 1.9857 1.3630 1.3513 1.5154 2.9926 1.4637 2.1967 4.5959 1.7806 2.0115 2.1585 3.2073 1.2327 1.6783 1.4977 1.2123 1.3764 1.6107 1.6206 1.2780 1.7138 1.2647 1.3077 1.3193 1.3503 2.9734 1.2714 1.4345 1.3897 1.3452 1.3523 1.6355 4.9227 1.1428 4.1664 1.0962 1.0864 1.0977 1.0892 1.1101 1.0824 3.2009 7.3695 10.2581 3.2441 1.4359 1.0792 1.0636 1.0594 1.0661 1.0635 1.0628 1.0610 1.0990 1.0968 1.1017 1.0985 1.1031 1.1049 1.0895 1.0891 1.0953 1.0947 1.0736 1.0450 1.1040 0.0007 0.0010 0.0027 0.0098 0.0261 0.0250 0.0178 0.0377 0.0604 0.1008 0.0558 0.1512 0.2432 0.1041 0.4210 0.2563 0.3014 0.1168 0.1032 0.2813 0.3445 0.3928 0.2527 0.4460 0.4299 0.4114 1.3479 1.6283 0.4987 1.0549 1.4848 1.1831 0.5198 0.6880 0.5067 2.0965 0.8950 0.7731 0.8486 0.8135 1.3276 1.8029 1.0611 0.7602 0.7704 0.8782 1.7584 0.8929 1.4172 3.0503 1.1987 1.4083 1.5357 2.3188 0.9260 1.2631 1.1669 0.9926 1.1294 1.3796 1.4901 1.1760 1.5905 1.2187 1.2832 1.3291 1.3714 3.0704 1.3181 1.5063 1.4710 1.4276 1.4595 1.8173 5.6180 1.3899 5.1368 1.3626 1.3561 1.3773 1.3830 1.4162 1.4066 4.3383 10.7117 15.6916 5.0880 2.2919 5.5188 5.4827 5.4824 5.5239 5.5479 5.5572 5.6640 5.9072 5.9166 5.9788 5.9911 6.0424 6.2240 6.2575 6.2672 6.4360 6.4930 7.2715 7.8114 8.9137 0.1857 0.4404 1.1511 1.4824 0.4021 1.6259 1.9696 0.8739 3.5006 0.9104 4.0019 5.6127 10.6903 3.1613 2.0208 0.0789 20.2308 282.8901 32.5203 0.0335 0.0300 3.8203 17.0368 2.5931 4.1569 1.1908 8.6409 2.1981 116.5393 34.7961 13.5380 5.0682 10.7630 3.0902 0.8742 1.2500 26.5932 72.1661 22.7773 12.3159 4.6095 8.0450 6.1898 0.3143 0.1641 7.1795 26.2327 9.7365 4.2191 411.8761 17.8490 31.5780 1.6254 10.4724 14.5836 14.7627 5.1758 179.8956 22.0511 6.8277 109.8344 40.3742 209.0283 36.2467 9.6573 2.2049 0.8054 117.1181 2.3946 1.7480 11.5113 8.5235 0.2158 4.2167 12.0463 25.0431 5.8755 0.4226 6.2085 14.4141 11.2610 1.4403 10.0449 68.1319 28.7339 331.3996 97.7489 324.5440 12.3762 34.8826 38.0457 32.8357 42.5640 27.8134 25.4354 41.2682 75.1993 58.9691 34.6696 72.3889 30.7766 16.8751 22.9520 9.8660 4.0360 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