Gaussian 09 GINC-KIMIK2024 CBGUSER 000251235 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13865.inp" -scrdir="/scratch/" chk=000251235.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251235 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 9 15 17 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 29 14 30 15 16 15 31 32 33 34 35 36 37 1.2158 1.3751 1.4493 1.5393 1.5419 1.5288 1.1181 1.5332 1.1097 1.1059 1.5345 1.106 1.1084 1.5352 1.1063 1.1066 1.5353 1.1066 1.1062 1.1055 1.1073 1.4916 1.4083 1.4014 1.3911 1.093 1.3972 1.0955 1.4241 1.4916 1.3983 1.0851 1.0971 1.0998 1.1022 1.0938 1.0938 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 13 13 13 32 32 33 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 3 10 10 11 12 12 13 29 29 14 30 30 15 16 16 15 31 31 13 14 14 32 33 34 33 34 34 35 36 37 36 37 37 117.9486 110.7584 110.4832 108.4239 108.8122 108.969 109.3672 111.0819 109.4043 109.9427 110.4018 110.3991 105.4592 110.7555 110.3011 109.5726 110.1826 109.6693 106.2569 111.3818 109.6578 109.9446 109.8761 109.8105 106.029 111.2228 109.9507 109.7072 109.8031 109.9264 106.1015 111.2434 110.0142 109.6228 109.9996 109.6801 106.1511 121.4645 120.505 118.0232 122.6307 117.8725 119.4948 121.2214 119.5892 119.1885 120.8573 119.1213 120.0213 117.9384 121.5743 120.4855 118.7578 119.6697 121.5723 113.232 125.0407 121.7273 112.2781 110.9292 111.5632 107.7988 107.2402 106.7659 110.3737 110.3121 101.6683 112.0014 111.0271 111.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 3 3 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 16 16 11 11 11 15 15 15 12 12 31 31 2 2 2 2 2 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 13 14 35 36 37 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 10 1 10 1 10 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 12 11 12 13 29 13 29 14 30 14 30 15 16 15 16 15 31 15 31 2 14 2 14 32 33 34 32 33 34 2 13 2 13 -178.4281 1.511 61.5609 -62.7436 179.4346 56.1542 -65.9795 178.652 176.7992 54.6654 -60.7031 -63.3618 174.5044 59.1359 -56.4807 -178.729 64.6351 -178.1131 59.6385 -56.9974 62.7073 -59.5411 -176.177 -20.8278 160.1527 100.9722 -78.0473 -140.0974 40.8832 -55.5151 -177.357 66.4404 66.0371 -55.8047 -172.0074 -177.7483 60.4098 -55.7928 56.2446 -65.5991 178.0782 178.5622 56.7184 -59.6043 -64.814 173.3423 57.0196 55.1053 177.2551 -66.3745 176.8206 -61.0297 55.3407 -66.9277 55.222 171.5924 -55.5288 -177.687 65.9176 66.4008 -55.7575 -172.1528 -177.2348 60.607 -55.7884 168.9242 -10.5663 -12.0465 168.463 -179.9342 -0.2667 -0.4517 179.2158 -179.8755 0.234 0.6176 -179.273 -0.0149 -179.5312 -179.6837 0.7999 -0.3077 179.8096 179.5819 -0.3009 -179.7262 0.3325 -0.2044 179.8543 -36.7063 83.9809 -157.1233 143.7896 -95.5232 23.3725 179.8922 -0.1737 -0.2274 179.7067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9040 LenP2D= 29351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00159 0.00463 0.00491 0.00574 0.00848 0.01039 0.01535 0.01665 0.01815 0.01878 0.01902 0.01968 0.02023 0.02032 0.02097 0.02099 0.02116 0.02144 0.03628 0.03664 0.03828 0.03926 0.04114 0.04716 0.04766 0.04815 0.05283 0.05399 0.05478 0.05942 0.06509 0.07174 0.07346 0.08031 0.08046 0.08098 0.08133 0.08138 0.08316 0.08528 0.09974 0.10615 0.12031 0.12067 0.13768 0.15172 0.15708 0.15959 0.15998 0.16003 0.16025 0.16031 0.16071 0.16188 0.16674 0.17046 0.21045 0.22160 0.22762 0.23659 0.24515 0.24975 0.24995 0.25230 0.26605 0.27282 0.27603 0.27832 0.28289 0.28675 0.29147 0.29565 0.30959 0.31742 0.32607 0.32644 0.32771 0.32894 0.32957 0.32972 0.32992 0.33009 0.33049 0.33094 0.33418 0.33461 0.33850 0.33915 0.34013 0.34172 0.34227 0.34379 0.34441 0.35310 0.35818 0.39562 0.40361 0.41799 0.44091 0.44841 0.45795 0.48190 0.50781 0.78181 RFO step: Lambda=-1.03299328D-07. 1 2 0.00104182 0.00000082 0.00000064 0.00000014 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 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 2.40210 2.64654 2.77249 2.92486 2.95546 2.90334 2.09666 2.92214 2.09032 2.09189 2.92342 2.09160 2.09521 2.92331 2.09251 2.09855 2.92316 2.09819 2.09309 2.09270 2.09674 2.83545 2.69246 2.68126 2.66121 2.07045 2.65581 2.06920 2.69949 2.86161 2.68026 2.06737 2.08479 2.08884 2.08917 2.09133 2.09141 2.07796 2.05928 1.92838 1.95221 1.89201 1.90066 1.87775 1.91132 1.94545 1.89579 1.91331 1.92540 1.92683 1.85462 1.94146 1.92666 1.88994 1.92603 1.91029 1.86757 1.94716 1.91459 1.91206 1.92216 1.90412 1.86174 1.94418 1.90835 1.91312 1.90664 1.92599 1.86374 1.93905 1.92514 1.90535 1.92299 1.90381 1.86585 2.09606 2.09634 2.08991 2.15694 2.06297 2.06327 2.13458 2.09511 2.05349 2.11268 2.05844 2.11206 2.05611 2.13340 2.09367 2.08648 2.08701 2.10970 2.00534 2.16460 2.11325 1.93738 1.94030 1.93947 1.89518 1.89440 1.85440 1.94148 1.94001 1.83294 1.91478 1.91634 1.91681 3.13120 -0.00982 1.07736 -1.06192 -3.13377 0.96791 -1.15703 3.10659 3.08838 0.96345 -1.05612 -1.08571 3.07254 1.05298 -0.96880 -3.11306 1.13101 -3.11949 1.01944 -1.01968 1.09355 -1.05070 -3.08982 -0.44617 2.74031 1.69021 -1.40649 -2.54402 0.64246 -0.97300 -3.10780 1.13728 1.13469 -1.00012 -3.03822 -3.10389 1.04449 -0.99361 0.97151 -1.13753 3.10813 3.11612 1.00709 -1.03044 -1.11624 3.05791 1.02038 0.96320 3.10086 -1.13707 3.09364 -1.05188 0.99337 -1.15171 0.98595 3.03120 -0.96468 -3.10358 1.13651 1.14536 -0.99354 -3.03664 -3.09388 1.05041 -0.99269 3.09755 -0.04817 -0.08894 3.04853 3.13697 -0.00898 -0.00050 3.13674 -3.13491 0.00547 0.00278 -3.14002 -0.00347 3.13732 -3.14080 -0.00002 -0.00097 3.14011 -3.14131 -0.00023 -3.13572 0.00532 0.00666 -3.13548 0.00979 2.12137 -2.10025 -3.13263 -1.02104 1.04052 3.13780 -0.00319 -0.00328 3.13892 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00010 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00015 0.00003 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00000 0.00002 0.00001 -0.00003 -0.00005 0.00000 -0.00008 -0.00004 -0.00001 -0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00012 -0.00010 0.00004 0.00000 -0.00001 -0.00006 0.00013 0.00000 -0.00001 0.00007 -0.00006 0.00004 -0.00005 -0.00003 -0.00001 -0.00010 0.00005 0.00009 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00005 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0.00009 -0.00006 0.00003 0.00014 -0.00009 0.00002 0.00002 0.00005 0.00018 0.00021 0.00013 0.00009 0.00003 -0.00002 -0.00201 -0.00208 -0.00207 -0.00190 -0.00197 -0.00196 -0.00016 -0.00011 -0.00019 -0.00014 0.00004 -0.00002 -0.00004 -0.00006 0.00013 -0.00004 0.00004 0.00002 0.00004 -0.00002 -0.00013 -0.00002 0.00002 0.00009 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00015 -0.00010 -0.00004 0.00003 0.00004 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00015 -0.00021 -0.00012 0.00001 0.00043 -0.00017 0.00006 -0.00002 -0.00011 0.00010 -0.00004 0.00009 -0.00002 -0.00011 0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00004 -0.00003 0.00004 -0.00012 0.00007 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00005 0.00004 -0.00001 0.00005 -0.00016 0.00013 0.00007 -0.00015 0.00008 -0.00008 0.00003 0.00005 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00010 -0.00004 0.00015 -0.00020 0.00005 0.00007 0.00004 0.00002 0.00006 -0.00007 -0.00013 0.00000 0.00000 0.00015 -0.00006 -0.00005 -0.00003 0.00000 -0.00012 0.00053 0.00060 0.00055 0.00040 0.00054 0.00057 0.00072 0.00086 0.00088 0.00072 0.00086 0.00089 -0.00040 -0.00032 -0.00037 -0.00040 -0.00032 -0.00037 -0.00060 -0.00053 -0.00057 0.00058 0.00026 0.00053 0.00021 0.00060 0.00029 -0.00017 -0.00013 -0.00013 -0.00034 -0.00031 -0.00030 -0.00034 -0.00031 -0.00030 0.00024 0.00032 0.00033 0.00020 0.00028 0.00029 0.00023 0.00031 0.00032 -0.00014 -0.00009 -0.00014 -0.00018 -0.00013 -0.00018 -0.00019 -0.00014 -0.00019 0.00003 0.00002 -0.00002 -0.00011 -0.00012 -0.00016 -0.00010 -0.00011 -0.00015 -0.00134 -0.00108 -0.00102 -0.00076 0.00014 -0.00003 -0.00012 -0.00029 -0.00011 0.00014 0.00013 0.00039 0.00001 -0.00001 0.00018 0.00016 -0.00003 0.00009 -0.00029 -0.00017 -0.00002 0.00010 0.00000 0.00012 -0.00003 0.00012 -0.00001 -0.00005 0.00010 -0.00003 0.00004 -0.00009 -0.00008 -0.00021 0.00006 -0.00001 -0.00009 -0.00005 0.00014 -0.00019 0.00007 0.00001 0.00007 -0.00001 -0.00016 -0.00004 -0.00001 0.00007 0.00000 0.00001 -0.00011 -0.00002 0.00001 0.00001 -0.00001 -0.00011 0.00002 0.00003 0.00000 -0.00001 -0.00006 0.00002 0.00007 -0.00014 -0.00005 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00032 -0.00008 0.00001 0.00042 -0.00023 0.00018 -0.00002 -0.00011 0.00017 -0.00011 0.00013 -0.00007 -0.00014 0.00003 -0.00007 0.00003 0.00015 0.00001 -0.00008 0.00003 0.00003 0.00001 0.00006 -0.00005 0.00001 -0.00011 0.00012 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00006 0.00007 0.00007 -0.00002 -0.00018 -0.00017 0.00036 0.00010 -0.00015 0.00005 -0.00008 0.00004 0.00004 0.00005 -0.00016 0.00011 -0.00001 0.00002 -0.00001 -0.00009 0.00015 -0.00006 0.00007 -0.00016 0.00009 0.00005 0.00004 0.00009 0.00001 -0.00005 -0.00016 0.00002 0.00001 0.00015 -0.00004 -0.00008 -0.00006 -0.00001 -0.00008 0.00061 0.00064 0.00062 0.00051 0.00073 0.00079 0.00077 0.00099 0.00104 0.00096 0.00118 0.00123 -0.00056 -0.00052 -0.00050 -0.00054 -0.00050 -0.00048 -0.00086 -0.00082 -0.00080 -0.00006 -0.00034 -0.00022 -0.00050 -0.00015 -0.00043 -0.00021 -0.00020 -0.00017 -0.00044 -0.00042 -0.00040 -0.00051 -0.00049 -0.00047 0.00041 0.00048 0.00048 0.00037 0.00044 0.00043 0.00049 0.00056 0.00056 -0.00014 -0.00008 -0.00016 -0.00014 -0.00009 -0.00016 -0.00016 -0.00010 -0.00018 -0.00004 -0.00004 -0.00009 -0.00017 -0.00018 -0.00023 -0.00019 -0.00019 -0.00024 -0.00125 -0.00120 -0.00097 -0.00092 -0.00019 -0.00024 -0.00024 -0.00029 0.00018 0.00027 0.00022 0.00032 0.00004 0.00012 0.00008 0.00017 -0.00001 0.00014 -0.00011 0.00004 0.00011 0.00018 0.00003 0.00010 -0.00204 -0.00196 -0.00207 -0.00195 -0.00187 -0.00198 -0.00012 -0.00020 -0.00027 -0.00035 2.40215 2.64653 2.77239 2.92481 2.95559 2.90314 2.09673 2.92215 2.09039 2.09188 2.92326 2.09156 2.09520 2.92337 2.09251 2.09856 2.92305 2.09816 2.09310 2.09270 2.09673 2.83533 2.69247 2.68129 2.66121 2.07044 2.65575 2.06922 2.69956 2.86148 2.68021 2.06737 2.08479 2.08889 2.08916 2.09133 2.09141 2.07799 2.05926 1.92807 1.95213 1.89202 1.90107 1.87753 1.91151 1.94543 1.89568 1.91348 1.92530 1.92697 1.85455 1.94132 1.92668 1.88987 1.92606 1.91044 1.86758 1.94708 1.91463 1.91208 1.92217 1.90418 1.86169 1.94418 1.90825 1.91324 1.90663 1.92597 1.86374 1.93902 1.92513 1.90529 1.92306 1.90387 1.86582 2.09588 2.09617 2.09027 2.15704 2.06282 2.06331 2.13450 2.09515 2.05353 2.11272 2.05829 2.11218 2.05610 2.13341 2.09367 2.08638 2.08716 2.10964 2.00541 2.16444 2.11334 1.93744 1.94033 1.93956 1.89519 1.89435 1.85424 1.94151 1.94002 1.83310 1.91474 1.91626 1.91675 3.13120 -0.00991 1.07797 -1.06128 -3.13316 0.96842 -1.15629 3.10738 3.08915 0.96444 -1.05508 -1.08475 3.07372 1.05421 -0.96936 -3.11358 1.13051 -3.12003 1.01894 -1.02016 1.09270 -1.05152 -3.09062 -0.44623 2.73997 1.68999 -1.40699 -2.54417 0.64203 -0.97321 -3.10800 1.13711 1.13425 -1.00054 -3.03862 -3.10440 1.04400 -0.99408 0.97192 -1.13704 3.10861 3.11649 1.00753 -1.03001 -1.11576 3.05847 1.02094 0.96307 3.10078 -1.13723 3.09350 -1.05197 0.99321 -1.15187 0.98585 3.03103 -0.96472 -3.10363 1.13641 1.14519 -0.99372 -3.03687 -3.09406 1.05021 -0.99293 3.09630 -0.04937 -0.08991 3.04761 3.13678 -0.00922 -0.00074 3.13645 -3.13473 0.00574 0.00301 -3.13970 -0.00343 3.13744 -3.14072 0.00015 -0.00099 3.14025 -3.14143 -0.00019 -3.13561 0.00550 0.00668 -3.13538 0.00775 2.11941 -2.10232 -3.13458 -1.02291 1.03854 3.13769 -0.00339 -0.00355 3.13856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.005834 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 16 17 17 17 9 15 17 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 29 14 30 15 16 15 31 32 33 34 35 36 37 1.2711 1.4005 1.4671 1.5478 1.564 1.5364 1.1095 1.5463 1.1062 1.107 1.547 1.1068 1.1087 1.5469 1.1073 1.1105 1.5469 1.1103 1.1076 1.1074 1.1095 1.5005 1.4248 1.4189 1.4083 1.0956 1.4054 1.095 1.4285 1.5143 1.4183 1.094 1.1032 1.1054 1.1055 1.1067 1.1067 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 3 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 2 2 13 13 13 13 32 32 33 2 2 2 35 35 36 2 3 3 3 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 3 10 10 11 12 12 13 29 29 14 30 30 15 16 16 15 31 31 13 14 14 32 33 34 33 34 34 35 36 37 36 37 37 117.9883 110.4883 111.8532 108.4041 108.8997 107.5874 109.5107 111.4662 108.6209 109.6245 110.3176 110.3994 106.2618 111.2373 110.3893 108.2855 110.3535 109.4513 107.0037 111.5643 109.698 109.5528 110.1318 109.0978 106.6698 111.3931 109.3407 109.6136 109.2423 110.3511 106.7842 111.0992 110.3024 109.1688 110.1792 109.0802 106.9052 120.0955 120.1113 119.743 123.5835 118.1995 118.2166 122.3024 120.0409 117.6563 121.0475 117.9402 121.0123 117.8066 122.2347 119.9587 119.5462 119.5768 120.8769 114.8976 124.0223 121.0801 111.0038 111.1707 111.1234 108.5857 108.5411 106.2491 111.2389 111.1547 105.0198 109.7088 109.7982 109.8252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 3 3 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 16 16 11 11 11 15 15 15 12 12 31 2 2 2 2 2 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 13 14 35 36 37 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 1 10 1 10 1 10 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 12 11 12 13 29 13 29 14 30 14 30 15 16 15 16 15 31 15 31 2 14 2 14 32 33 34 32 33 34 2 13 2 179.4047 -0.5629 61.7281 -60.8437 -179.552 55.457 -66.2927 177.9946 176.9511 55.2014 -60.5114 -62.2065 176.0438 60.331 -55.5083 -178.365 64.8021 -178.7339 58.4095 -58.4235 62.656 -60.2007 -177.0336 -25.5638 157.008 96.842 -80.5861 -145.7614 36.8104 -55.7487 -178.0638 65.1616 65.0128 -57.3024 -174.0769 -177.84 59.8449 -56.9297 55.6633 -65.1755 178.0829 178.5405 57.7018 -59.0398 -63.9561 175.2052 58.4636 55.1873 177.6661 -65.1494 177.2528 -60.2684 56.9161 -65.9881 56.4907 173.6752 -55.2721 -177.8222 65.117 65.6243 -56.9258 -173.9866 -177.2661 60.1839 -56.8769 177.4765 -2.7598 -5.0957 174.668 179.7351 -0.5144 -0.0286 179.7219 -179.6171 0.3133 0.1595 -179.9102 -0.1986 179.755 -179.9547 -0.0011 -0.0558 179.9152 -179.9839 -0.013 -179.6638 0.3048 0.3815 -179.6499 0.5609 121.5458 -120.3352 -179.4865 -58.5015 59.6175 179.7829 -0.1827 -0.1877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.08062 0.13473 0.22176 1.17428 0.81418 0.72234 0.63913 0.90472 0.86959 0.88975 0.16054 0.11469 0.16079 1.17428 0.81423 0.72233 0.61719 0.89636 0.87778 0.89041 0.15224 0.09721 0.16666 1.17428 0.81424 0.72344 0.61995 0.86489 0.88863 0.90908 0.06750 0.15443 0.18802 1.17429 0.81427 0.72384 0.61389 0.88190 0.87995 0.90064 0.12856 0.10414 0.16851 1.17455 0.81362 0.78764 0.36404 0.93995 0.82270 0.73448 0.07333 0.09329 0.16100 1.17429 0.81381 0.75173 0.43277 0.91090 0.86900 0.85714 -0.08935 -0.05573 -0.02520 1.17434 0.81383 0.74979 0.57243 0.93382 0.85168 0.84745 0.12897 0.19970 0.22542 1.17436 0.81395 0.75088 0.57800 0.91820 0.86022 0.84145 0.07324 0.19289 0.20234 1.17432 0.81388 0.75214 0.38755 0.92127 0.85158 0.83845 -0.14233 0.05388 0.04711 1.17427 0.81405 0.74416 0.53052 0.93914 0.86432 0.85864 0.08966 0.16299 0.19785 1.17443 0.81381 0.77620 0.33353 0.78141 0.88286 0.88364 -0.03102 0.09437 0.10942 1.17414 0.81430 0.72256 0.72206 0.94981 0.89970 0.90497 0.24865 0.19112 0.20106 1.17432 0.81427 0.75184 0.68217 0.81041 0.93278 0.90853 0.13427 0.17400 0.15537 0.51350 0.27640 0.50948 0.26568 0.51494 0.27708 0.51678 0.25768 0.51238 0.26967 0.51585 0.28253 0.51556 0.29253 0.51501 0.29233 0.51569 0.28088 0.51650 0.28431 0.51402 0.29004 0.51900 0.23963 0.51064 0.21461 0.51918 0.23265 0.51290 0.26298 0.50963 0.25342 0.50678 0.23526 0.51628 0.25620 0.51652 0.25659 0.51412 0.24085 2.9054 2.0831 -0.4494 3.6031 -83.2903 -108.9245 -100.8428 -8.5209 7.1449 -0.0960 14.3956 -11.2387 -3.1570 -8.5209 7.1449 -0.0960 133.8092 82.1019 43.7790 24.8663 1.2160 42.1123 12.7084 22.8644 9.3378 -13.2422 -5518.9710 -1018.0228 -545.3096 -52.0109 1.3337 8.6690 157.0735 -113.2703 132.0502 -1200.5524 -1114.6990 -250.5018 32.2082 -15.4245 7.0214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452874 0.000000 2.436149 6.648669 0.000000 2.825726 8.051813 1.547771 0.000000 3.312240 6.976112 1.563960 2.556579 0.000000 4.334574 9.106249 2.557038 1.546330 2.984560 0.000000 4.667185 8.171398 2.567491 2.986889 1.547008 2.551212 0.000000 4.882362 9.345380 3.000222 2.557848 2.555741 1.546948 1.546869 0.000000 1.271134 5.734934 1.536379 2.554672 2.522508 3.926165 3.906109 4.407288 0.000000 2.404336 4.234718 2.626624 3.920260 3.320443 5.158567 4.719713 5.543369 1.500453 0.000000 3.713347 3.672314 3.056379 4.507918 3.537854 5.446988 4.676576 5.729507 2.578073 1.424787 0.000000 2.813246 3.749841 3.907449 5.040114 4.528199 6.402567 6.008910 6.798260 2.505306 1.418863 2.440250 0.000000 4.885542 2.384640 4.463473 5.911011 4.819121 6.824811 5.905026 7.060330 3.872858 2.481459 1.408251 2.848816 0.000000 4.218550 2.489141 5.082873 6.323823 5.587696 7.613397 7.014961 7.957642 3.810607 2.458693 2.817811 1.405393 2.478747 0.000000 5.067379 1.400488 5.300231 6.684439 5.701766 7.790217 6.966185 8.066579 4.336164 2.836644 2.429130 2.439816 1.428508 1.418331 0.000000 6.253048 2.774642 5.407031 6.849194 5.616215 7.518890 6.416302 7.668011 5.137257 3.878241 2.559532 4.362915 1.514301 3.859076 2.548379 0.000000 7.102318 1.467137 7.705292 9.046353 8.056747 10.218606 9.354829 10.483600 6.600597 5.141589 4.886094 4.289837 3.735353 2.885102 2.458123 4.239479 0.000000 3.267796 6.364554 1.109507 2.170469 2.173846 2.799533 2.801133 3.364920 2.174878 2.763847 2.711075 4.154595 4.056792 5.140324 5.095567 4.781431 7.545111 0.000000 2.559290 8.465398 2.170830 1.106150 2.829273 2.191469 3.403876 2.851304 2.746110 4.236599 5.069971 5.156632 6.460203 6.520619 7.070966 7.529297 9.341918 3.078495 0.000000 2.947753 8.102257 2.184463 1.106983 3.517481 2.193138 3.992252 3.519001 2.804296 4.070036 4.699009 5.086930 6.046657 6.349285 6.751291 7.008589 9.052704 2.502198 1.770525 0.000000 3.712343 6.174029 2.208440 3.520275 1.106827 3.993590 2.193033 3.517197 2.756473 3.029647 2.967467 4.187510 4.077243 5.037652 4.985574 4.792493 7.288276 2.514911 3.834177 4.364147 0.000000 3.112095 7.430912 2.182516 2.816158 1.108738 3.381618 2.182863 2.828054 2.724725 3.683310 4.213297 4.656455 5.458134 5.801966 6.134451 6.401477 8.372059 3.082231 2.636932 3.823776 1.781040 0.000000 4.913633 10.085204 3.513292 2.184386 3.986840 1.107308 3.512225 2.190503 4.731046 6.055661 6.452606 7.220922 7.838541 8.484999 8.750485 8.568392 11.154246 3.810000 2.510231 2.528152 5.038536 4.202662 0.000000 4.890613 8.969826 2.841787 2.184895 3.405295 1.110504 2.835163 2.179540 4.269305 5.291329 5.328822 6.615457 6.635140 7.715231 7.720102 7.151655 10.166089 2.630023 3.103245 2.508856 4.239643 4.072532 1.778996 0.000000 5.194945 7.966455 2.845486 3.402126 2.182602 2.834123 1.110312 2.181204 4.243499 4.837064 4.492029 6.210420 5.630911 7.090317 6.840495 5.917001 9.249206 2.625098 4.085972 4.229979 2.510223 3.096745 3.844436 2.666269 0.000000 5.408383 8.607145 3.525707 3.990851 2.184124 3.514305 1.107616 2.193472 4.701583 5.408223 5.319181 6.616222 6.435477 7.550711 7.467861 6.865983 9.772125 3.810880 4.230093 5.039403 2.521674 2.505108 4.357365 3.845876 1.780410 0.000000 5.977067 10.197807 4.003701 3.518420 3.516164 2.192763 2.191117 1.107409 5.463873 6.538225 6.586917 7.833388 7.871455 8.949300 8.962441 8.328073 11.392663 4.185777 3.862267 4.361261 4.359356 3.839534 2.536794 2.498273 2.501229 2.537791 0.000000 4.814569 9.769250 3.412813 2.836934 2.832542 2.179752 2.178533 1.109548 4.592522 5.841309 6.237430 6.964014 7.582307 8.191727 8.456794 8.324828 10.812035 4.053100 2.682657 3.845630 3.838305 2.653095 2.498946 3.091859 3.092351 2.500773 1.781025 0.000000 4.077590 4.531398 2.701101 4.132438 3.100984 4.803789 3.951916 5.038100 2.819448 2.189384 1.095634 3.438853 2.148473 3.913368 3.415212 2.742150 5.842194 2.067125 4.857880 4.403447 2.590200 3.995754 5.853754 4.546830 3.581285 4.637776 5.790651 5.690639 0.000000 2.441818 4.661710 4.192719 5.076449 4.852640 6.542325 6.371333 6.983225 2.664703 2.160562 3.424885 1.094972 3.943523 2.181699 3.441283 5.457727 4.963693 4.654976 4.980581 5.080428 4.692643 4.760029 7.244056 6.900421 6.724345 6.977485 8.063655 6.998803 4.334957 0.000000 4.855118 2.772254 6.039509 7.200144 6.536333 8.553480 8.003824 8.909548 4.670697 3.444312 3.911796 2.165590 3.472638 1.094006 2.191148 4.738338 2.570518 6.170730 7.297085 7.183710 6.005530 6.638213 9.379730 8.708399 8.136809 8.508931 9.927474 9.069418 5.007369 2.509572 0.000000 6.325742 3.866243 5.062532 6.454408 5.206595 6.921498 5.775635 7.024998 5.113561 4.088931 2.665780 4.880472 2.169747 4.647512 3.467324 1.103223 5.333111 4.305043 7.229640 6.664351 4.434292 6.112503 7.980341 6.456168 5.139458 6.229559 7.582467 7.775898 2.384883 5.951744 5.616447 0.000000 6.898623 2.733866 6.115482 7.616056 6.089025 8.259893 6.878577 8.239317 5.818587 4.528189 3.296444 4.868093 2.173468 4.204178 2.856848 1.105366 4.104123 5.587495 8.225410 7.877973 5.140070 6.798461 9.336808 7.949479 6.423403 7.171270 8.881500 8.842753 3.523936 5.944827 4.964813 1.793399 0.000000 6.878035 2.753717 6.141333 7.501232 6.535538 8.195242 7.321240 8.489992 5.810411 4.520718 3.289294 4.863623 2.173009 4.205526 2.863645 1.105542 4.128631 5.438280 8.227692 7.518700 5.787123 7.340832 9.204435 7.747527 6.764886 7.843421 9.135260 9.188625 3.512411 5.939377 4.968227 1.793039 1.768598 0.000000 6.978622 2.133919 7.797515 9.026615 8.339800 10.278933 9.681774 10.692273 6.596624 5.199841 5.123521 4.219046 4.112890 2.874888 2.786038 4.776235 1.106687 7.651078 9.305565 8.908184 7.684674 8.636420 11.151744 10.231452 9.596146 10.195806 11.633585 11.009727 6.120678 4.761436 2.365508 5.838418 4.859305 4.540472 0.000000 6.973544 2.132907 7.747623 9.093677 7.957126 10.299446 9.312947 10.457079 6.577649 5.184442 5.108059 4.208331 4.101642 2.869051 2.778565 4.768812 1.106728 7.732239 9.272587 9.190606 7.171374 8.140054 11.230718 10.357143 9.323040 9.645837 11.397599 10.683129 6.104785 4.752352 2.368579 5.825612 4.515878 4.878151 1.809891 0.000000 8.161684 2.048854 8.628795 10.002381 8.933240 11.115917 10.165514 11.351044 7.600695 6.119287 5.705124 5.355260 4.432686 3.956193 3.330018 4.603245 1.099610 8.392594 10.346049 10.012102 8.109038 9.298584 12.076037 11.002424 9.988764 10.546742 12.219716 11.724445 6.580084 6.059435 3.664660 5.702910 4.312026 4.343636 1.805066 1.805398 0.000000 1.1001705 0.2055496 0.1835550 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8980 LenP2D= 29103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.702401605281 -732.763675083717 -0.061273478436 -732.986615664461 -0.222940580745 -733.011476056121 -0.024860391659 -733.060872434858 -0.049396378737 -733.061928128735 -0.001055693877 -733.062025894862 -0.000097766127 -733.062096702623 -0.000070807761 -733.062099275329 -0.000002572706 -733.062030879823 0.000068395506 -733.062031076872 -0.000000197048 -733.062031209993 -0.000000133121 -733.062031381497 -0.000000171504 -733.062031399394 -0.000000017897 -733.062031400946 -0.000000001553 -733.062031401021 -0.000000000075 -733.062031401056 -0.000000000034 -733.062031401016 0.000000000039 -733.062031401 18 7.300442174222e+02 -4.082162944977e+03 1.431580894744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14307852e+00 8.19542155e-01 -1.76788023e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019913461 -0.062967871 0.039958967 0.007365755 0.005385067 -0.002774586 -0.000309264 -0.006985765 -0.005769836 -0.001212456 -0.004603488 0.000290934 0.003750721 0.007249486 0.002931017 -0.005780379 -0.004031469 -0.002214297 -0.001806605 0.006420925 0.003644979 -0.006044964 0.003641655 -0.001378656 0.017431625 0.053877530 -0.037654139 -0.008559776 -0.001768115 0.001058971 -0.004871571 0.001754728 -0.001432160 0.002854305 -0.008177752 0.007951723 0.000756629 -0.003166378 0.001093340 -0.000431342 -0.005627957 0.004475606 -0.006815394 0.009748389 -0.009929082 0.009769887 0.006866765 -0.008495223 0.005582826 0.009597941 -0.007420775 -0.003143900 -0.000584560 0.005378631 0.001049394 0.001930943 -0.001054420 0.000749215 -0.000423379 -0.000697734 0.000696118 0.000559023 0.000095370 -0.000856395 -0.001432741 -0.000435946 -0.000983474 -0.000542574 -0.000171054 0.001358383 0.001612619 -0.001622175 0.000901872 -0.000466717 -0.002325714 -0.000015610 0.001004076 0.000932754 -0.001149958 0.001135891 -0.000672571 0.000801452 -0.001051497 0.001489786 0.001103100 0.001703337 -0.001418113 -0.001747452 0.000588896 -0.000802308 0.004490630 -0.002604363 0.003290619 -0.004986281 -0.000043072 -0.002588296 -0.000220280 0.004838562 0.001333408 -0.000126580 0.000188473 0.001017521 0.002790429 -0.008170901 0.001093325 0.001584424 -0.001676923 0.008395202 0.005938373 -0.003778785 0.004424934 0.062967871 0.010552187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.071996704034 -733.072139417650 -0.000142713616 -733.072138539149 0.000000878500 -733.072339321016 -0.000200781867 -733.072338722013 0.000000599003 -733.072339773005 -0.000001050992 -733.072339893576 -0.000000120571 -733.072339905063 -0.000000011487 -733.072339905378 -0.000000000315 -733.072339905507 -0.000000000129 -733.072339905508 -0.000000000001 -733.072339905520 -0.000000000012 -733.072339906 12 7.292832272084e+02 -4.051394897979e+03 1.416653106463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805046 -18.737187 -9.973587 -9.972647 -9.960096 -9.921228 -9.913148 -9.912818 -9.910284 -9.908923 -9.900432 -9.892222 -9.892178 -9.888483 -9.884176 -9.883299 -9.879036 -0.980232 -0.931417 -0.785524 -0.748549 -0.711872 -0.695738 -0.672508 -0.661328 -0.649485 -0.620382 -0.575354 -0.553141 -0.541043 -0.531027 -0.491843 -0.482712 -0.472679 -0.445522 -0.426342 -0.423483 -0.413462 -0.403144 -0.387295 -0.383877 -0.377260 -0.375090 -0.371305 -0.363089 -0.353959 -0.348421 -0.334347 -0.328917 -0.325378 -0.324130 -0.315080 -0.307755 -0.293869 -0.290457 -0.284138 -0.276386 -0.267635 -0.261805 -0.252447 -0.228987 -0.199880 -0.187283 -0.081202 -0.040261 0.005333 0.032400 0.081789 0.083246 0.095873 0.099954 0.103063 0.107331 0.111904 0.120068 0.123707 0.135059 0.136753 0.148676 0.151822 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1.718649 1.777480 22.318296 22.492750 22.504957 22.534882 22.569378 22.609612 22.619919 22.635911 22.641039 22.676429 22.685377 22.696626 22.714426 22.744639 22.800853 41.547095 41.569250 29.116353 29.117066 15.955723 15.955269 15.958191 15.954505 15.953932 15.953406 15.953097 15.954109 15.956648 15.955970 15.957787 15.958351 15.958615 15.958253 15.957460 2.540616 2.602760 1.553360 1.332806 1.579915 1.608419 1.516509 1.403697 1.609008 1.507984 1.607985 1.474400 1.374047 1.504771 1.248247 1.468656 1.484765 1.291826 1.305291 1.165762 1.094708 1.239767 1.019246 1.191803 1.200203 0.951903 1.363035 1.457788 1.348061 1.473152 1.252897 1.343017 1.178194 1.467023 1.554098 1.508391 1.239196 1.293321 1.859815 1.690536 1.175022 1.373208 1.383802 1.188749 1.726636 2.312485 1.858648 1.415149 1.846634 1.897809 1.206627 1.163514 1.107066 1.276932 1.371882 1.232972 1.083731 1.210464 1.102004 1.130673 1.246324 0.972805 1.435234 1.023087 1.149839 1.283544 1.727148 1.264905 1.121905 1.393781 1.653551 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57.411962 57.410424 57.396939 57.399936 57.364754 57.390136 57.391801 57.386942 57.399128 57.383986 105.841823 105.843612 7.292832272084D+02 PT3512.100S Fri Feb 9 13:31:34 2018 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.182300 -0.258925 -0.140937 -0.453230 -0.450013 -0.408680 -0.404459 -0.389993 0.035398 0.360648 -0.497443 -0.405534 0.302149 -0.375594 0.181342 -0.828395 -0.537953 0.210101 0.224842 0.207982 0.225538 0.217948 0.201625 0.191910 0.192651 0.203427 0.199195 0.195943 0.241365 0.274749 0.248167 0.224119 0.236949 0.257959 0.227524 0.226888 0.245037 0.00000 -9.92123 -9.91315 -9.91282 -9.91028 -9.90892 -9.90043 -9.89222 -9.89218 -9.88848 -9.88418 -9.88330 -9.87904 -0.98023 -0.93142 -0.78552 -0.74855 -0.71187 -0.69574 -0.67251 -0.66133 -0.64949 -0.62038 -0.57535 -0.55314 -0.54104 -0.53103 -0.49184 -0.48271 -0.47268 -0.44552 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80505 -18.73719 -9.97359 -9.97265 -9.96010 -9.92123 -9.91315 -9.91282 -9.91028 -9.90892 -9.90043 -9.89222 -9.89218 -9.88848 -9.88418 -9.88330 -9.87904 -0.98023 -0.93142 -0.78552 -0.74855 -0.71187 -0.69574 -0.67251 -0.66133 -0.64949 -0.62038 -0.57535 -0.55314 -0.54104 -0.53103 -0.49184 -0.48271 -0.47268 -0.44552 -0.42634 -0.42348 -0.41346 -0.40314 -0.38729 -0.38388 -0.37726 -0.37509 -0.37130 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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 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 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 C 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0.72138 0.60757 0.87317 0.87049 0.88835 0.05386 0.02699 0.10947 1.17428 0.81421 0.72078 0.64185 0.85081 0.88738 0.92319 0.08221 0.13763 0.21306 1.17431 0.81419 0.72247 0.64672 0.89863 0.86166 0.88926 0.15613 0.11524 0.16600 1.17430 0.81424 0.72209 0.62543 0.89174 0.87407 0.88729 0.14691 0.09766 0.16765 1.17431 0.81425 0.72313 0.62677 0.85981 0.88601 0.90554 0.06883 0.15537 0.18267 1.17431 0.81428 0.72355 0.62128 0.87858 0.87312 0.90034 0.13024 0.09830 0.17011 1.17464 0.81365 0.78604 0.41237 0.92842 0.78642 0.73756 0.06047 0.10700 0.14891 1.17434 0.81384 0.75018 0.46038 0.90221 0.86459 0.84773 -0.09990 -0.06648 0.00319 1.17438 0.81386 0.75017 0.58615 0.92501 0.85432 0.83249 0.14604 0.22310 0.23049 1.17439 0.81396 0.75198 0.58521 0.91369 0.86413 0.82757 0.06708 0.19416 0.19960 1.17436 0.81390 0.75201 0.39929 0.91219 0.84938 0.83016 -0.15374 0.02493 0.06286 1.17430 0.81407 0.74416 0.54338 0.93471 0.85967 0.84765 0.08701 0.15615 0.20280 1.17448 0.81383 0.77460 0.36849 0.76940 0.88289 0.87136 -0.03775 0.08921 0.10861 1.17418 0.81431 0.72345 0.72619 0.93645 0.89229 0.90453 0.22372 0.19289 0.20871 1.17435 0.81430 0.74879 0.68817 0.81795 0.91728 0.89959 0.14206 0.17380 0.15933 0.51642 0.27388 0.51038 0.26298 0.51424 0.27990 0.51628 0.26142 0.51200 0.27125 0.51498 0.28419 0.51394 0.29826 0.51356 0.29846 0.51461 0.28261 0.51535 0.28680 0.51304 0.29362 0.51757 0.24266 0.50952 0.21175 0.51538 0.24234 0.51182 0.27316 0.50660 0.25354 0.50653 0.25335 0.51137 0.26311 0.51132 0.26315 0.51284 0.24031 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.224125 -0.259579 -0.139602 -0.445393 -0.444613 -0.401374 -0.396698 -0.384121 0.044513 0.349932 -0.536013 -0.391759 0.334656 -0.363909 0.184888 -0.796712 -0.535627 0.209704 0.226647 0.205866 0.222299 0.216748 0.200829 0.187797 0.187981 0.202778 0.197850 0.193337 0.239771 0.278735 0.242281 0.215022 0.239865 0.240120 0.225523 0.225533 0.246850 0.00000 1.18722172e+00 7.86590863e-01 -3.09161377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0176 1.9993 -0.7858 3.7042 -81.8993 -108.1364 -102.3251 -9.3351 7.8839 0.4341 15.5544 -10.6828 -4.8715 -9.3351 7.8839 0.4341 137.8581 76.0558 39.5862 24.8352 -3.4233 42.4105 13.6312 24.1977 6.6659 -14.8878 -5666.3653 -1018.5617 -554.5589 -78.6426 24.0484 13.3628 172.0408 -117.9864 150.7381 -1231.5966 -1154.1389 -256.2471 37.4610 -12.9211 3.5846 0 -733.0723399 3.255E-9 2.677E-5 11.5642815,-7.942416,-3.6218655,-6.9404492,5.8615076,0.3227303 C01 [X(C15H20O2)] 1.1872217 0.7865909 -0.3091614 @ -0.000009280 -0.000048027 -0.000023953 0.000005863 -0.000041322 0.000019991 0.000059400 -0.000090597 0.000043681 0.000023905 0.000019555 -0.000037314 -0.000074471 0.000069475 0.000002631 -0.000001580 -0.000001573 -0.000005057 0.000017455 -0.000048209 0.000014739 0.000025506 0.000040551 0.000038040 0.000006081 0.000097838 -0.000034787 -0.000006017 -0.000037254 -0.000009097 0.000007038 0.000017679 -0.000022954 0.000026332 0.000005716 -0.000013105 -0.000030023 0.000056282 -0.000041807 0.000006241 -0.000008331 0.000002927 0.000003889 -0.000016767 0.000020802 -0.000041276 -0.000040255 0.000068613 -0.000032716 0.000027360 -0.000026798 -0.000014578 0.000035669 -0.000012335 -0.000006267 -0.000003831 0.000009907 -0.000006795 -0.000000655 -0.000002354 -0.000011802 -0.000015909 0.000014265 0.000009244 -0.000024986 -0.000000674 -0.000002322 0.000009144 -0.000012219 -0.000003869 0.000011901 -0.000002930 0.000002466 -0.000001922 0.000021919 -0.000006417 -0.000001766 0.000015829 -0.000005500 0.000001253 0.000013448 -0.000004324 -0.000012667 0.000000389 0.000005832 0.000002261 0.000007156 -0.000014385 -0.000018044 -0.000024399 0.000012457 -0.000009089 -0.000025635 0.000005271 0.000010553 -0.000000403 0.000016446 0.000010461 0.000013336 0.000008555 0.000035867 0.000000632 0.000007898 -0.000002201 -0.000015607 0.000003618 -0.000017668 -0.000006245 0.000018124 -0.000010491 0.000009367 212.15929999999992 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251235 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14645.inp" -scrdir="/scratch/" chk=000251235-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 000251235 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000454 0.000112 0.067518 0.028236 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.965131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.3862441453 210 488 210 63 63 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 37 37 37 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452874 0.000000 2.436149 6.648669 0.000000 2.825726 8.051814 1.547771 0.000000 3.312239 6.976112 1.563960 2.556579 0.000000 4.334573 9.106249 2.557038 1.546329 2.984560 0.000000 4.667185 8.171397 2.567491 2.986889 1.547007 2.551212 0.000000 4.882362 9.345380 3.000222 2.557847 2.555741 1.546948 1.546870 0.000000 1.271134 5.734935 1.536379 2.554672 2.522509 3.926165 3.906109 4.407288 0.000000 2.404336 4.234718 2.626624 3.920261 3.320444 5.158567 4.719713 5.543369 1.500453 0.000000 3.713347 3.672314 3.056379 4.507918 3.537854 5.446988 4.676576 5.729507 2.578074 1.424787 0.000000 2.813247 3.749841 3.907449 5.040114 4.528199 6.402567 6.008910 6.798260 2.505307 1.418863 2.440250 0.000000 4.885541 2.384641 4.463473 5.911011 4.819121 6.824810 5.905025 7.060329 3.872858 2.481459 1.408251 2.848816 0.000000 4.218550 2.489141 5.082873 6.323823 5.587696 7.613397 7.014960 7.957641 3.810607 2.458692 2.817811 1.405393 2.478747 0.000000 5.067378 1.400489 5.300230 6.684438 5.701766 7.790217 6.966184 8.066578 4.336164 2.836643 2.429130 2.439815 1.428508 1.418331 0.000000 6.253048 2.774642 5.407031 6.849195 5.616216 7.518890 6.416302 7.668011 5.137257 3.878241 2.559531 4.362915 1.514301 3.859075 2.548378 0.000000 7.102318 1.467136 7.705292 9.046353 8.056747 10.218606 9.354829 10.483600 6.600598 5.141589 4.886094 4.289837 3.735354 2.885102 2.458123 4.239479 0.000000 3.267796 6.364553 1.109508 2.170470 2.173847 2.799534 2.801133 3.364920 2.174878 2.763847 2.711075 4.154595 4.056791 5.140323 5.095566 4.781431 7.545110 0.000000 2.559291 8.465399 2.170830 1.106150 2.829273 2.191468 3.403876 2.851304 2.746110 4.236599 5.069972 5.156633 6.460203 6.520619 7.070966 7.529297 9.341918 3.078495 0.000000 2.947752 8.102257 2.184463 1.106982 3.517481 2.193138 3.992252 3.519000 2.804295 4.070036 4.699009 5.086930 6.046656 6.349284 6.751290 7.008589 9.052703 2.502198 1.770524 0.000000 3.712343 6.174029 2.208441 3.520276 1.106828 3.993590 2.193033 3.517197 2.756474 3.029647 2.967467 4.187510 4.077243 5.037652 4.985573 4.792493 7.288276 2.514911 3.834178 4.364147 0.000000 3.112094 7.430912 2.182516 2.816158 1.108737 3.381618 2.182863 2.828054 2.724725 3.683310 4.213297 4.656454 5.458133 5.801966 6.134451 6.401477 8.372059 3.082232 2.636932 3.823775 1.781041 0.000000 4.913632 10.085204 3.513291 2.184385 3.986839 1.107307 3.512225 2.190503 4.731045 6.055661 6.452606 7.220921 7.838540 8.484998 8.750485 8.568392 11.154246 3.810000 2.510230 2.528151 5.038537 4.202661 0.000000 4.890613 8.969826 2.841787 2.184896 3.405296 1.110505 2.835163 2.179539 4.269305 5.291330 5.328822 6.615458 6.635140 7.715231 7.720102 7.151655 10.166089 2.630024 3.103245 2.508857 4.239644 4.072532 1.778996 0.000000 5.194945 7.966456 2.845486 3.402126 2.182602 2.834122 1.110312 2.181204 4.243499 4.837064 4.492030 6.210421 5.630911 7.090317 6.840495 5.917002 9.249206 2.625098 4.085971 4.229978 2.510224 3.096745 3.844436 2.666269 0.000000 5.408383 8.607145 3.525708 3.990852 2.184124 3.514305 1.107616 2.193472 4.701584 5.408224 5.319181 6.616223 6.435477 7.550711 7.467861 6.865984 9.772126 3.810881 4.230093 5.039403 2.521675 2.505109 4.357365 3.845876 1.780410 0.000000 5.977067 10.197807 4.003701 3.518419 3.516164 2.192763 2.191118 1.107409 5.463873 6.538225 6.586917 7.833388 7.871454 8.949300 8.962441 8.328073 11.392663 4.185777 3.862266 4.361261 4.359356 3.839534 2.536794 2.498272 2.501228 2.537791 0.000000 4.814569 9.769250 3.412813 2.836934 2.832542 2.179752 2.178533 1.109548 4.592522 5.841309 6.237430 6.964014 7.582307 8.191727 8.456794 8.324828 10.812036 4.053101 2.682657 3.845629 3.838306 2.653095 2.498946 3.091859 3.092351 2.500773 1.781024 0.000000 4.077590 4.531399 2.701100 4.132438 3.100984 4.803788 3.951915 5.038099 2.819448 2.189385 1.095634 3.438853 2.148473 3.913368 3.415212 2.742150 5.842194 2.067125 4.857880 4.403447 2.590200 3.995753 5.853754 4.546830 3.581285 4.637776 5.790650 5.690639 0.000000 2.441818 4.661710 4.192719 5.076449 4.852640 6.542325 6.371333 6.983225 2.664703 2.160562 3.424885 1.094972 3.943523 2.181699 3.441283 5.457727 4.963693 4.654976 4.980581 5.080428 4.692643 4.760028 7.244056 6.900422 6.724345 6.977485 8.063655 6.998803 4.334957 0.000000 4.855118 2.772254 6.039508 7.200144 6.536333 8.553479 8.003823 8.909547 4.670697 3.444311 3.911795 2.165589 3.472638 1.094006 2.191147 4.738338 2.570518 6.170730 7.297085 7.183710 6.005530 6.638213 9.379729 8.708399 8.136808 8.508931 9.927473 9.069418 5.007369 2.509571 0.000000 6.325742 3.866244 5.062532 6.454408 5.206595 6.921497 5.775635 7.024998 5.113561 4.088931 2.665780 4.880472 2.169747 4.647511 3.467323 1.103223 5.333111 4.305042 7.229640 6.664350 4.434292 6.112503 7.980340 6.456168 5.139458 6.229559 7.582467 7.775898 2.384883 5.951743 5.616447 0.000000 6.898623 2.733866 6.115481 7.616056 6.089025 8.259893 6.878576 8.239317 5.818587 4.528189 3.296443 4.868092 2.173468 4.204177 2.856847 1.105366 4.104122 5.587494 8.225409 7.877972 5.140069 6.798461 9.336808 7.949479 6.423403 7.171269 8.881500 8.842753 3.523936 5.944827 4.964812 1.793399 0.000000 6.878035 2.753717 6.141333 7.501232 6.535538 8.195242 7.321240 8.489992 5.810411 4.520718 3.289293 4.863623 2.173009 4.205526 2.863645 1.105542 4.128630 5.438279 8.227692 7.518699 5.787123 7.340831 9.204434 7.747527 6.764886 7.843422 9.135260 9.188625 3.512412 5.939377 4.968227 1.793039 1.768598 0.000000 6.978622 2.133919 7.797514 9.026615 8.339800 10.278933 9.681774 10.692273 6.596624 5.199841 5.123521 4.219046 4.112891 2.874888 2.786038 4.776235 1.106687 7.651077 9.305566 8.908183 7.684674 8.636420 11.151744 10.231453 9.596147 10.195806 11.633585 11.009727 6.120678 4.761436 2.365508 5.838418 4.859305 4.540472 0.000000 6.973544 2.132907 7.747623 9.093678 7.957126 10.299446 9.312946 10.457079 6.577649 5.184442 5.108059 4.208331 4.101643 2.869051 2.778565 4.768812 1.106728 7.732239 9.272587 9.190606 7.171374 8.140054 11.230718 10.357143 9.323040 9.645838 11.397599 10.683129 6.104785 4.752352 2.368579 5.825613 4.515877 4.878151 1.809891 0.000000 8.161684 2.048854 8.628795 10.002381 8.933240 11.115917 10.165514 11.351043 7.600695 6.119287 5.705124 5.355259 4.432687 3.956193 3.330019 4.603244 1.099610 8.392593 10.346050 10.012102 8.109038 9.298584 12.076036 11.002424 9.988764 10.546742 12.219716 11.724445 6.580084 6.059435 3.664660 5.702910 4.312026 4.343636 1.805066 1.805398 0.000000 C15H20O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,6,7,4,5,12,14,11,13,3,10,15,9,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:37O1OCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s9;s10;s10;s11;s12;s2s13s14;s13;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1001705 0.2055496 0.1835551 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= 10153 NPrTT= 51138 LenC2= 8980 LenP2D= 29103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.03D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -732.724751194909 -732.751334546164 -0.026583351255 -732.959935377285 -0.208600831121 -729.825219052364 3.134716324920 -732.706783904906 -2.881564852541 -733.051224025033 -0.344440120127 -733.070301894387 -0.019077869355 -733.071709239041 -0.001407344653 -733.072363309768 -0.000654070727 -733.072383426970 -0.000020117203 -733.072386670552 -0.000003243582 -733.072303196048 0.000083474504 -733.072303546775 -0.000000350726 -733.072303440143 0.000000106632 -733.072303613582 -0.000000173439 -733.072303630612 -0.000000017031 -733.072303631016 -0.000000000404 -733.072303631148 -0.000000000131 -733.072303631158 -0.000000000011 -733.072303631 19 7.292833537270e+02 -4.051395121222e+03 1.416653219718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140803. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 4.84D+02 1.72D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.74D+02 3.24D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 3.94D-01 6.46D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 1.38D-04 1.30D-03. 60 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.33D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.20D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 6.72D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.677 8.365 163.827 4.846 -5.277 109.299 405.534 48.487 334.982 7.675 -24.936 179.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2469.300S Fri Feb 9 13:41:58 2018 -18.80504 -18.73718 -9.97358 -9.97264 -9.96010 -9.92123 -9.91315 -9.91282 -9.91028 -9.90892 -9.90043 -9.89222 -9.89218 -9.88848 -9.88417 -9.88330 -9.87904 -0.98023 -0.93141 -0.78553 -0.74854 -0.71187 -0.69574 -0.67251 -0.66132 -0.64949 -0.62038 -0.57535 -0.55314 -0.54104 -0.53103 -0.49184 -0.48271 -0.47268 -0.44552 -0.42634 -0.42348 -0.41346 -0.40314 -0.38730 -0.38387 -0.37726 -0.37509 -0.37130 -0.36309 -0.35396 -0.34842 -0.33435 -0.32892 -0.32537 -0.32413 -0.31508 -0.30775 -0.29387 -0.29046 -0.28414 -0.27638 -0.26763 -0.26181 -0.25244 -0.22899 -0.19988 -0.18728 -0.08119 -0.04026 0.00534 0.03240 0.08179 0.08325 0.09587 0.09996 0.10306 0.10733 0.11191 0.12007 0.12371 0.13506 0.13675 0.14867 0.15182 0.15702 0.15922 0.16657 0.17058 0.17362 0.17919 0.18693 0.18842 0.19386 0.19666 0.20152 0.20676 0.21330 0.21855 0.22014 0.22525 0.22915 0.23401 0.24086 0.24765 0.25746 0.26083 0.26709 0.28159 0.28487 0.28810 0.29320 0.30299 0.31239 0.31686 0.32149 0.33111 0.33561 0.34403 0.34829 0.36118 0.36621 0.37212 0.38004 0.38419 0.38642 0.38880 0.39834 0.40486 0.41718 0.43403 0.43460 0.44633 0.44833 0.46646 0.46770 0.47647 0.48699 0.50111 0.52243 0.52598 0.53281 0.53803 0.54987 0.56361 0.57853 0.60433 0.62510 0.65217 0.66431 0.68917 0.71355 0.72724 0.74708 0.75641 0.77527 0.79536 0.80714 0.82202 0.84750 0.86291 0.88581 0.90615 0.92970 0.93811 0.95308 0.96856 0.97850 0.98255 1.01856 1.03108 1.03653 1.04595 1.06259 1.07116 1.08411 1.09289 1.10580 1.11258 1.11683 1.13447 1.15536 1.17249 1.18406 1.19352 1.20384 1.21156 1.24590 1.26281 1.29044 1.34261 1.36498 1.38253 1.44323 1.45951 1.47425 1.71867 1.77750 22.31830 22.49275 22.50495 22.53489 22.56938 22.60961 22.61992 22.63592 22.64104 22.67643 22.68538 22.69663 22.71443 22.74464 22.80085 41.54710 41.56925 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.224198 -0.259595 -0.139884 -0.445047 -0.444853 -0.401633 -0.396379 -0.384301 0.044865 0.349953 -0.536115 -0.391715 0.334664 -0.364065 0.184932 -0.796716 -0.535635 0.209782 0.226584 0.205811 0.222314 0.216794 0.200863 0.187865 0.187917 0.202725 0.197921 0.193375 0.239801 0.278727 0.242320 0.215019 0.239870 0.240126 0.225526 0.225532 0.246850 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 O O C C C C C C C C C C C C C C C -0.224198 -0.259595 0.069898 -0.012652 -0.005746 -0.012904 -0.005736 0.006995 0.044865 0.349953 -0.296314 -0.112988 0.334664 -0.121746 0.184932 -0.101700 0.162273 0.00000 1.16269517e+00 8.75277414e-01 7.87389909e-02 2.49677030e+02 8.36534719e+00 1.63827323e+02 4.84594696e+00 -5.27744799e+00 1.09298800e+02 -7.9477 -0.0005 0.0006 0.0007 1.6437 4.2672 24.3825 40.0521 70.4739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2896 39.9968 70.4185 76.5167 112.6571 127.7884 142.1671 168.9684 190.6820 207.9247 231.8299 234.9322 249.9689 284.8017 328.5961 331.5453 350.4915 387.2192 433.3439 442.7239 453.7216 497.3286 507.6290 548.9630 560.9117 615.1324 691.1506 730.6142 746.3180 767.2871 786.6370 794.6831 831.0638 847.5946 877.8449 891.8624 902.0866 906.4901 921.3165 976.9785 981.3329 983.3403 1001.0167 1031.6997 1047.7380 1049.4294 1055.0728 1073.3256 1111.8021 1112.5849 1119.8229 1135.4558 1149.3708 1175.4578 1188.7828 1217.0686 1237.8169 1252.0324 1253.3083 1264.2019 1278.0039 1288.9779 1312.4396 1324.8924 1334.3968 1342.9018 1347.5229 1360.2455 1378.7853 1401.4837 1410.6663 1436.7226 1457.3664 1462.5416 1464.6199 1465.4095 1468.2755 1470.1050 1472.1905 1477.1812 1479.7648 1496.1621 1552.5049 1591.3220 1614.0363 2960.6924 2962.2729 2967.5226 2969.4642 2971.5058 2978.8804 2983.5582 2992.6116 3023.7887 3026.7502 3034.3325 3041.5108 3056.5989 3058.8268 3062.2477 3091.2705 3129.3558 3137.5701 3146.6605 3166.1296 4.1882 3.1678 3.4651 4.2227 1.6190 1.8945 2.9677 3.4504 3.0747 2.6700 2.0665 1.1936 3.5268 2.8051 4.2738 2.6954 4.6204 2.6671 3.0705 2.8826 3.6706 3.0949 2.0042 3.7558 3.6224 6.5490 4.1675 4.8723 3.4555 3.4283 1.7486 2.2785 1.4671 2.3049 1.6683 1.5942 3.1402 1.5468 1.9629 2.3600 1.3963 7.8557 1.7042 2.3103 1.8040 1.5431 1.2106 1.4534 1.2620 2.3973 1.8255 2.0578 1.5002 1.3861 1.6477 1.6960 2.4610 1.7205 1.3598 1.4739 1.3127 1.3390 1.4028 1.3960 1.3722 1.4832 1.5071 1.6393 5.3540 1.3762 2.7115 1.2110 1.0454 1.0860 1.0878 1.0870 1.0501 1.1647 1.0838 1.2208 1.0922 2.1486 8.5814 8.2903 6.2261 1.0632 1.0621 1.0325 1.0635 1.0728 1.0688 1.0365 1.0624 1.0973 1.0939 1.1024 1.1036 1.1019 1.1042 1.0969 1.1004 1.1001 1.0903 1.0873 1.0960 0.0015 0.0030 0.0101 0.0146 0.0121 0.0182 0.0353 0.0580 0.0659 0.0680 0.0654 0.0388 0.1298 0.1341 0.2719 0.1746 0.3344 0.2356 0.3397 0.3329 0.4452 0.4510 0.3043 0.6669 0.6715 1.4600 1.1729 1.5323 1.1340 1.1892 0.6375 0.8478 0.5970 0.9756 0.7574 0.7471 1.5056 0.7489 0.9817 1.3272 0.7922 4.4755 1.0061 1.4488 1.1668 1.0013 0.7940 0.9865 0.9191 1.7484 1.3487 1.5631 1.1677 1.1284 1.3719 1.4802 2.2217 1.5890 1.2585 1.3879 1.2632 1.3108 1.4237 1.4438 1.4396 1.5759 1.6124 1.7871 5.9968 1.5926 3.1791 1.4728 1.3082 1.3687 1.3748 1.3753 1.3339 1.4831 1.3839 1.5695 1.4091 2.8337 12.1864 12.3691 9.5563 5.4912 5.4913 5.3570 5.5250 5.5809 5.5878 5.4359 5.6058 5.9112 5.9046 5.9802 6.0151 6.0653 6.0868 6.0604 6.1952 6.3474 6.3236 6.3433 6.4734 2.1329 0.1324 0.4218 0.1132 2.5936 3.6024 5.5132 3.4851 1.7198 1.4077 0.3485 0.6889 3.0438 2.5711 0.0124 0.2559 2.1752 0.4122 0.9693 2.6639 14.7308 3.2815 2.0830 0.8914 1.5630 24.9658 5.5594 5.5357 5.2384 14.6406 1.8828 2.9097 33.5014 4.0919 2.0500 17.6958 12.7056 12.4138 3.2746 33.3420 1.7709 59.7806 4.2388 10.7446 3.3802 5.5802 0.2160 0.4595 0.3603 0.3846 164.2149 26.2012 14.0820 13.3397 24.4611 6.5683 77.9789 175.7446 21.4428 65.7230 16.6730 52.4203 33.6782 37.2505 1.0119 2.2767 17.2461 36.7497 17.1756 12.0861 2.4980 5.6564 11.7211 2.1587 12.4704 5.9901 14.1302 50.6713 17.9003 12.2895 3.7748 24.3404 197.8645 30.6118 105.9503 35.1827 37.6408 73.8017 38.7599 7.3895 24.5343 26.9987 20.5052 77.6751 78.4878 23.7340 49.7983 69.6007 39.3181 19.4557 16.9849 22.7056 14.3187 2.2875 13.5269 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 0.20 0.03 -0.02 -0.09 0.01 0.01 0.05 0.05 0.00 -0.04 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