Gaussian 09 GINC-KIMIK2078 CBGUSER 000281946 EM64L-G09RevD.01 25-Apr-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27532.inp" -scrdir="/scratch/" chk=000281946.chk nprocshared=4 mem=3GB #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 000281946 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 16 16 16 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 15.9949146 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 14 14 14 15 15 15 12 13 12 13 5 6 12 14 7 13 15 8 10 16 9 11 17 9 18 19 20 21 11 22 23 24 25 26 27 28 29 1.4146 1.4146 1.1931 1.193 1.5713 1.5654 1.5411 1.5225 1.5654 1.5411 1.5225 1.5509 1.5171 1.1096 1.5509 1.5171 1.1096 1.5429 1.1054 1.1036 1.1036 1.1054 1.3403 1.0796 1.0796 1.0977 1.1004 1.0977 1.0977 1.1004 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 10 5 5 5 9 9 11 6 6 6 9 9 18 7 7 7 8 8 20 6 6 11 7 7 10 1 1 2 1 1 3 4 4 4 24 24 25 5 5 5 27 27 28 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 12 14 12 14 14 7 13 15 13 15 15 8 10 16 10 16 16 9 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 22 10 23 23 2 4 4 3 5 5 24 25 26 25 26 26 27 28 29 28 29 29 111.6278 109.0241 104.4493 115.521 108.6571 111.5362 107.2183 109.024 104.4493 115.5211 108.6578 111.5361 107.2177 108.5027 107.929 110.0339 107.0986 110.9348 112.2003 108.5024 107.929 110.034 107.0989 110.9347 112.2003 109.7646 109.1963 110.3341 110.4313 110.8769 106.1721 109.7645 110.3337 109.1965 110.8768 110.4315 106.1724 114.3602 119.2463 126.3917 114.3602 119.2464 126.3916 118.2452 109.7139 132.038 118.2451 109.7137 132.0383 112.3896 111.1903 111.571 106.8617 107.3219 107.2184 111.571 111.1902 112.3897 107.2181 107.322 106.8619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 13 13 12 12 6 6 6 12 12 12 14 14 14 5 5 5 12 12 12 14 14 14 5 5 6 6 14 14 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 15 15 15 4 4 7 7 15 15 4 4 4 7 7 7 13 13 13 4 4 4 10 10 10 16 16 16 4 4 8 8 16 16 5 5 5 11 11 11 17 17 17 5 5 9 9 17 17 6 6 6 18 18 18 19 19 19 6 6 22 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 2 4 3 5 7 13 15 7 13 15 7 13 15 8 10 16 8 10 16 8 10 16 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 9 11 17 9 11 17 9 11 17 1 3 1 3 1 3 27 28 29 27 28 29 27 28 29 9 18 19 9 18 19 9 18 19 11 22 11 22 11 22 8 20 21 8 20 21 8 20 21 10 23 10 23 10 23 7 20 21 7 20 21 7 20 21 7 23 7 23 -178.3507 2.1982 178.345 -2.1972 0.0006 115.9959 -126.5044 -115.9939 0.0014 117.5011 126.5058 -117.4989 0.0008 60.4896 -55.2412 -177.9716 173.7554 58.0247 -64.7058 -68.2667 176.0026 53.2721 -1.2762 179.3749 -117.5259 63.1251 121.7925 -57.5564 57.4366 177.1835 -63.1694 -177.3425 -57.5955 62.0516 -58.5034 61.2435 -179.1094 -60.4907 55.2403 177.9709 -173.7569 -58.0259 64.7047 68.2656 -176.0034 -53.2728 1.2738 -179.3693 117.5238 -63.1193 -121.7948 57.5621 63.1737 -177.1795 -57.4324 -62.0471 57.5997 177.3468 179.1135 -61.2397 58.5074 -60.9549 177.855 61.5246 55.3132 -65.8769 177.7926 178.0607 56.8706 -59.4598 58.4941 -121.9608 -58.1534 121.3917 179.8887 -0.5661 60.9554 -61.5235 -177.8542 -55.3127 -177.7916 65.8777 -178.0604 59.4607 -56.87 -58.4947 121.9611 58.1526 -121.3916 -179.8895 0.5663 -0.0002 122.1559 -120.4447 120.4439 -117.4 -0.0006 -122.157 -0.0009 117.3985 0.0005 179.5065 -179.5064 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6780 LenP2D= 23983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.47D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00469 0.00473 0.00476 0.00556 0.00824 0.01141 0.01618 0.01859 0.01959 0.03137 0.03346 0.03441 0.03519 0.04301 0.04569 0.04612 0.04912 0.05023 0.05098 0.05312 0.05474 0.05486 0.05722 0.05729 0.05944 0.06402 0.07066 0.07511 0.07757 0.07774 0.08463 0.08651 0.09047 0.10386 0.10889 0.12054 0.13664 0.14469 0.15932 0.16000 0.16000 0.16000 0.16000 0.16021 0.16141 0.18370 0.19212 0.22472 0.22707 0.23725 0.24998 0.25744 0.25747 0.27662 0.27668 0.27871 0.28018 0.29420 0.29747 0.30130 0.31922 0.32642 0.32859 0.33093 0.33112 0.33290 0.33381 0.33592 0.33641 0.33934 0.33938 0.33943 0.34416 0.36038 0.36305 0.39858 0.42092 0.51186 0.91004 1.08394 RFO step: Lambda=-1.03119325D-06. 1 2 0.00042009 0.00000018 0.00000109 0.00000109 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 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 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 D104 2.72135 2.72135 2.33249 2.33249 2.98105 2.99624 2.90771 2.92728 2.99624 2.90771 2.92728 2.95569 2.87609 2.08526 2.95569 2.87609 2.08526 2.95255 2.08629 2.08758 2.08758 2.08629 2.57360 2.06762 2.06762 2.08583 2.08586 2.08292 2.08292 2.08586 2.08583 1.91475 1.89922 1.82623 2.03260 1.87912 1.94252 1.87489 1.89922 1.82623 2.03260 1.87913 1.94252 1.87488 1.89472 1.89470 1.89721 1.87433 1.94178 1.95959 1.89471 1.89470 1.89721 1.87435 1.94177 1.95959 1.90900 1.88878 1.92714 1.93312 1.94225 1.86254 1.90901 1.92713 1.88878 1.94225 1.93312 1.86254 1.98981 2.12220 2.17117 1.98981 2.12220 2.17117 2.10925 1.92850 2.24536 2.10925 1.92850 2.24537 1.95185 1.90935 1.94565 1.87866 1.88192 1.89431 1.94566 1.90935 1.95185 1.89431 1.88192 1.87866 -3.12125 0.03200 3.12106 -0.03200 -0.00002 2.00461 -2.21210 -2.00462 0.00000 2.06648 2.21207 -2.06649 -0.00001 1.06538 -0.96693 -3.10320 3.03536 1.00305 -1.13322 -1.19741 3.05346 0.91719 -0.01904 3.13537 -2.03769 1.11672 2.15171 -0.97707 1.02494 3.10456 -1.08340 -3.06782 -0.98819 1.10703 -1.01485 1.06478 -3.12318 -1.06537 0.96696 3.10322 -3.03536 -1.00303 1.13323 1.19742 -3.05344 -0.91717 0.01904 -3.13516 2.03769 -1.11651 -2.15170 0.97728 1.08337 -3.10459 -1.02497 -1.10705 0.98817 3.06780 3.12315 -1.06481 1.01481 -1.07151 3.10415 1.07149 0.97388 -1.13365 3.11687 3.12473 1.01720 -1.01546 1.02161 -2.12292 -1.02379 2.11487 3.11953 -0.02500 1.07158 -1.07141 -3.10407 -0.97381 -3.11680 1.13372 -3.12467 1.01553 -1.01714 -1.02160 2.12291 1.02379 -2.11488 -3.11952 0.02499 -0.00005 2.13391 -2.08037 2.08027 -2.06896 -0.00005 -2.13401 -0.00005 2.06885 -0.00001 3.13857 -3.13858 0.00000 0.00015 0.00015 0.00015 0.00015 0.00000 0.00031 0.00001 0.00015 0.00031 0.00001 0.00015 0.00008 0.00001 -0.00008 0.00008 0.00001 -0.00008 0.00009 0.00000 0.00003 0.00003 0.00000 0.00021 0.00011 0.00011 0.00006 0.00002 0.00006 0.00005 0.00002 0.00006 0.00003 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00002 0.00008 -0.00007 0.00008 -0.00007 -0.00002 0.00008 -0.00007 -0.00002 0.00001 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00018 0.00018 -0.00004 0.00000 0.00000 0.00008 0.00000 0.00000 0.00008 0.00004 0.00002 -0.00002 0.00004 0.00002 -0.00002 0.00007 0.00000 0.00001 0.00001 0.00000 0.00009 0.00006 0.00006 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00025 0.00001 -0.00004 0.00008 -0.00006 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00006 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00000 0.00000 0.00002 0.00007 -0.00002 0.00000 -0.00007 0.00002 0.00000 0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00001 0.00016 -0.00018 -0.00001 0.00016 -0.00018 -0.00006 -0.00011 -0.00002 0.00006 0.00005 0.00009 -0.00002 -0.00011 -0.00006 0.00009 0.00005 0.00006 -0.00011 0.00015 0.00013 -0.00015 0.00000 -0.00009 -0.00008 0.00009 0.00000 0.00001 0.00008 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00008 -0.00010 -0.00006 -0.00011 -0.00014 -0.00009 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-0.00003 0.00030 -0.00033 0.00001 2.72180 2.72180 2.33273 2.33272 2.98076 2.99747 2.90740 2.92778 2.99747 2.90740 2.92778 2.95596 2.87588 2.08507 2.95597 2.87587 2.08507 2.95282 2.08628 2.08761 2.08761 2.08627 2.57393 2.06784 2.06783 2.08595 2.08584 2.08299 2.08299 2.08584 2.08595 1.91477 1.89914 1.82644 2.03233 1.87909 1.94229 1.87534 1.89913 1.82645 2.03233 1.87906 1.94231 1.87535 1.89452 1.89488 1.89673 1.87454 1.94172 1.95994 1.89453 1.89486 1.89673 1.87456 1.94172 1.95994 1.90892 1.88870 1.92722 1.93319 1.94237 1.86241 1.90893 1.92722 1.88870 1.94237 1.93319 1.86241 1.98978 2.12288 2.17052 1.98978 2.12288 2.17052 2.10945 1.92828 2.24538 2.10945 1.92828 2.24538 1.95177 1.90916 1.94577 1.87869 1.88190 1.89446 1.94578 1.90916 1.95176 1.89446 1.88190 1.87869 -3.12166 0.03142 3.12230 -0.03151 -0.00010 2.00452 -2.21159 -2.00474 -0.00013 2.06695 2.21139 -2.06719 -0.00011 1.06570 -0.96686 -3.10336 3.03587 1.00332 -1.13319 -1.19649 3.05414 0.91763 -0.01861 3.13560 -2.03725 1.11696 2.15218 -0.97679 1.02512 3.10460 -1.08322 -3.06819 -0.98871 1.10665 -1.01510 1.06437 -3.12344 -1.06557 0.96700 3.10348 -3.03574 -1.00317 1.13332 1.19663 -3.05399 -0.91750 0.01883 -3.13619 2.03746 -1.11756 -2.15197 0.97620 1.08317 -3.10465 -1.02517 -1.10671 0.98866 3.06813 3.12341 -1.06441 1.01506 -1.07176 3.10390 1.07139 0.97385 -1.13368 3.11700 3.12524 1.01771 -1.01480 1.02163 -2.12261 -1.02375 2.11520 3.11928 -0.02496 1.07186 -1.07129 -3.10380 -0.97374 -3.11688 1.13379 -3.12513 1.01491 -1.01761 -1.02160 2.12259 1.02378 -2.11522 -3.11924 0.02495 -0.00008 2.13402 -2.08030 2.08013 -2.06895 -0.00009 -2.13419 -0.00008 2.06878 -0.00005 3.13887 -3.13891 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000053 0.001663 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115226e-06 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 14 14 14 15 15 15 12 13 12 13 5 6 12 14 7 13 15 8 10 16 9 11 17 9 18 19 20 21 11 22 23 24 25 26 27 28 29 1.4401 1.4401 1.2343 1.2343 1.5775 1.5855 1.5387 1.549 1.5855 1.5387 1.549 1.5641 1.522 1.1035 1.5641 1.522 1.1035 1.5624 1.104 1.1047 1.1047 1.104 1.3619 1.0941 1.0941 1.1038 1.1038 1.1022 1.1022 1.1038 1.1038 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 12 5 5 5 6 6 12 4 4 4 7 7 13 4 4 4 8 8 10 5 5 5 9 9 11 6 6 6 9 9 18 7 7 7 8 8 20 6 6 11 7 7 10 1 1 2 1 1 3 4 4 4 24 24 25 5 5 5 27 27 28 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 6 12 14 12 14 14 7 13 15 13 15 15 8 10 16 10 16 16 9 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 22 10 23 23 2 4 4 3 5 5 24 25 26 25 26 26 27 28 29 28 29 29 109.707 108.8176 104.6351 116.4593 107.6654 111.2982 107.4232 108.8172 104.6354 116.4593 107.6662 111.2984 107.4224 108.5594 108.5584 108.7023 107.3914 111.2556 112.2765 108.5587 108.5584 108.7023 107.3924 111.2555 112.2763 109.3779 108.219 110.4167 110.7595 111.283 106.7155 109.378 110.4165 108.2193 111.2825 110.7595 106.7158 114.0078 121.5932 124.3988 114.0078 121.5934 124.3986 120.8512 110.495 128.6498 120.8513 110.4949 128.65 111.833 109.3977 111.4775 107.6394 107.826 108.5358 111.4778 109.3975 111.8326 108.5358 107.826 107.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 12 12 6 6 6 12 12 12 14 14 14 5 5 5 12 12 12 14 14 14 5 5 6 6 14 14 5 5 5 6 6 6 12 12 12 4 4 4 13 13 13 15 15 15 4 4 7 7 15 15 4 4 4 7 7 7 13 13 13 4 4 4 10 10 10 16 16 16 4 4 8 8 16 16 5 5 5 11 11 11 17 17 17 5 5 9 9 17 17 6 6 6 18 18 18 19 19 19 6 6 22 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 2 4 3 5 7 13 15 7 13 15 7 13 15 8 10 16 8 10 16 8 10 16 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 9 11 17 9 11 17 9 11 17 1 3 1 3 1 3 27 28 29 27 28 29 27 28 29 9 18 19 9 18 19 9 18 19 11 22 11 22 11 22 8 20 21 8 20 21 8 20 21 10 23 10 23 10 23 7 20 21 7 20 21 7 20 21 7 23 7 -178.8344 1.8336 178.8236 -1.8336 -0.0009 114.8554 -126.7441 -114.8564 -0.0001 118.4004 126.7424 -118.4012 -0.0008 61.042 -55.4011 -177.8003 173.9136 57.4704 -64.9287 -68.6065 174.9503 52.5512 -1.0908 179.6435 -116.7511 63.9832 123.2836 -55.9821 58.7246 177.8784 -62.0741 -175.7732 -56.6194 63.4281 -58.1465 61.0073 -178.9452 -61.0414 55.4025 177.8015 -173.9135 -57.4695 64.9294 68.6069 -174.9491 -52.5502 1.0909 -179.6316 116.7513 -63.9712 -123.2832 55.9943 62.0723 -177.88 -58.7265 -63.4295 56.6182 175.7717 178.9433 -61.0091 58.1445 -61.3931 177.8544 61.3916 55.799 -64.9535 178.5838 179.0338 58.2813 -58.1815 58.5337 -121.6342 -58.6591 121.173 178.7358 -1.4321 61.397 -61.3871 -177.8503 -55.7954 -178.5794 64.9574 -179.0304 58.1855 -58.2777 -58.5334 121.6338 58.6591 -121.1736 -178.7354 1.4319 -0.0026 122.2642 -119.1964 119.1907 -118.5424 -0.003 -122.27 -0.0031 118.5363 -0.0006 179.8267 -179.8273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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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 1.13244 0.85914 0.96285 0.87574 1.20212 1.01519 1.20474 0.37455 0.12299 0.43231 1.13246 0.85915 0.97931 0.82613 1.19790 1.14299 1.06707 0.35540 0.23608 0.34145 1.13246 0.85915 0.97931 0.82613 1.19793 1.14291 1.06712 0.35545 0.23598 0.34151 1.17433 0.81381 0.72187 0.55594 0.85586 0.86195 0.87748 0.03229 -0.04948 0.01587 1.17433 0.81381 0.72187 0.55594 0.85587 0.86193 0.87749 0.03230 -0.04951 0.01589 1.17432 0.81402 0.72188 0.63832 0.83815 0.92198 0.86429 0.05546 0.20298 0.00614 1.17432 0.81402 0.72188 0.63832 0.83814 0.92198 0.86430 0.05545 0.20301 0.00613 1.17428 0.81417 0.72315 0.63033 0.88280 0.86436 0.91515 0.15494 0.10528 0.22471 1.17428 0.81417 0.72315 0.63033 0.88281 0.86434 0.91516 0.15497 0.10523 0.22473 1.17440 0.81402 0.75208 0.50981 0.76348 0.93591 0.90738 0.23429 0.04392 0.10000 1.17440 0.81402 0.75208 0.50981 0.76348 0.93594 0.90735 0.23429 0.04399 0.09992 1.17460 0.81371 0.80653 0.25165 0.86193 0.82913 0.77029 0.15268 0.05183 0.14846 1.17460 0.81371 0.80653 0.25165 0.86190 0.82919 0.77025 0.15269 0.05182 0.14847 1.17418 0.81422 0.72292 0.72534 0.93498 0.92731 0.87337 0.23451 0.22164 0.14259 1.17418 0.81422 0.72292 0.72534 0.93498 0.92734 0.87333 0.23451 0.22168 0.14254 0.51393 0.22796 0.51393 0.22797 0.51460 0.24500 0.51781 0.25556 0.51781 0.25556 0.51460 0.24500 0.51951 0.22667 0.51951 0.22667 0.51328 0.26081 0.50950 0.23902 0.51418 0.25940 0.51418 0.25940 0.50950 0.23902 0.51328 0.26081 -5.3926 0.0014 2.9055 6.1255 -97.4325 -95.1770 -83.3990 0.0018 5.8058 0.0022 -5.4297 -3.1742 8.6039 0.0018 5.8058 0.0022 -9.6650 0.0163 -18.2567 -25.3609 -0.0009 10.1339 3.6519 -0.0042 1.7165 0.0063 -1318.9138 -1047.1208 -720.7764 0.0132 40.9799 0.0520 0.0443 18.2644 0.0285 -428.6475 -340.7154 -278.5790 0.0249 29.6334 -0.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328163 0.000000 2.328164 4.609935 0.000000 2.448069 2.502683 3.679078 0.000000 2.448066 3.679075 2.502684 1.577501 0.000000 3.508198 3.118056 4.659312 1.585543 2.572160 0.000000 3.508205 4.659370 3.117983 2.572152 1.585540 2.600344 0.000000 4.726910 4.602609 5.327875 2.557141 3.000625 1.564085 2.551315 0.000000 4.726903 5.327909 4.602554 3.000595 2.557128 2.551313 1.564086 1.562424 0.000000 3.414056 3.515259 4.316736 2.523168 2.918003 1.521963 2.420279 2.487121 2.883351 0.000000 3.414068 4.316868 3.515117 2.918008 2.523165 2.420281 1.521961 2.883333 2.487135 1.361892 0.000000 1.440074 1.234302 3.518539 1.538695 2.466305 2.522341 3.533576 3.895565 4.342226 2.896889 3.405780 0.000000 1.440075 3.518540 1.234302 2.466310 1.538694 3.533576 2.522349 4.342245 3.895564 3.405768 2.896892 2.355048 0.000000 3.532123 3.035021 4.779913 1.549049 2.658127 2.587994 3.793308 3.117971 3.787212 3.904328 4.389999 2.488877 3.627742 0.000000 3.532109 4.779851 3.035091 2.658127 1.549050 3.793328 2.587994 3.787273 3.117963 4.390002 3.904326 3.627731 2.488866 2.957896 0.000000 4.026775 2.927374 5.542882 2.203091 3.526304 1.103470 3.703301 2.217070 3.524788 2.192553 3.369318 2.780933 4.364808 2.757000 4.670787 0.000000 4.026792 5.542939 2.927307 3.526298 2.203089 3.703301 1.103470 3.524788 2.217069 3.369315 2.192549 4.364814 2.780950 4.670767 2.756994 4.805822 0.000000 5.556410 5.249770 6.194321 3.512300 4.004442 2.178296 3.292842 1.104019 2.209712 2.740224 3.271459 4.690075 5.245901 4.081876 4.857802 2.521147 4.198316 0.000000 5.201209 4.868642 5.882473 2.804204 3.404927 2.207311 3.319720 1.104698 2.216872 3.459573 3.897270 4.240701 4.853040 2.768024 3.828307 2.554779 4.229645 1.772226 0.000000 5.201150 5.882404 4.868604 3.404830 2.804146 3.319675 2.207308 2.216866 1.104698 3.897263 3.459580 4.852956 4.240662 3.828159 2.767969 4.229596 2.554798 2.947109 2.364371 0.000000 5.556433 6.194422 5.249694 4.004439 3.512290 3.292880 2.178300 2.209713 1.104019 3.271535 2.740280 5.245919 4.690086 4.857754 4.081843 4.198362 2.521127 2.345055 2.947081 1.772229 0.000000 3.916742 3.670347 5.044535 3.369908 3.931263 2.293097 3.466177 3.332224 3.894007 1.094137 2.176130 3.378129 4.186940 4.676957 5.436815 2.515163 4.337314 3.315121 4.271775 4.938741 4.133210 0.000000 3.916761 5.044691 3.670170 3.931270 3.369904 3.466178 2.293096 3.893983 3.332243 2.176129 1.094137 4.186960 3.378134 5.436816 4.676950 4.337316 2.515160 4.133118 4.938742 4.271799 3.315183 2.598153 0.000000 3.495284 3.267980 4.648880 2.211251 2.937745 3.560838 4.341159 4.122648 4.549820 4.722895 5.053234 2.734071 3.613815 1.103774 2.869201 3.771262 5.061455 5.134406 3.764525 4.447170 5.649996 5.499163 6.033388 0.000000 4.013303 2.802316 5.619861 2.180285 3.588001 2.789555 4.600727 3.494681 4.500561 4.159167 4.930408 2.721156 4.418958 1.103787 4.055115 2.502019 5.567560 4.265690 3.092188 4.661695 5.501530 4.725000 5.974902 1.781863 0.000000 4.416508 4.086628 5.294305 2.205621 2.956580 2.876139 3.829128 2.810083 3.425759 4.282400 4.656785 3.470263 4.222571 1.102234 2.912693 3.131996 4.649642 3.770493 2.149643 3.229638 4.469776 5.144178 5.731252 1.782727 1.790753 0.000000 4.416491 5.294234 4.086691 2.956572 2.205626 3.829160 2.876159 3.425843 2.810093 4.656809 4.282419 4.222552 3.470257 2.912660 1.102235 4.649672 3.132007 4.469866 3.229804 2.149597 3.770471 5.731275 5.144194 3.000856 3.981971 2.457410 0.000000 4.013302 5.619820 2.802398 3.588000 2.180283 4.600735 2.789544 4.500601 3.494662 4.930397 4.159151 4.418955 2.721155 4.055116 1.103787 5.567569 2.502000 5.501547 4.661821 3.092151 4.265634 5.974889 4.724977 3.921881 5.147448 3.981995 1.790753 0.000000 3.495245 4.648769 3.268068 2.937751 2.211246 4.341184 3.560833 4.549893 4.122642 5.053231 4.722885 3.613795 2.734033 2.869233 1.103774 5.061481 3.771248 5.650064 4.447343 3.764468 5.134379 6.033379 5.499144 2.371310 3.921901 3.000943 1.782728 1.781864 0.000000 0.8270460 0.7193333 0.5979195 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6774 LenP2D= 23875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.98D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.080869717345 -689.958364198015 0.122505519330 -690.318895938592 -0.360531740577 -690.329819183758 -0.010923245165 -690.377018854784 -0.047199671027 -690.448466167897 -0.071447313113 -690.449310809980 -0.000844642083 -690.449380564336 -0.000069754356 -690.449392507480 -0.000011943144 -690.449059818822 0.000332688658 -690.449060297526 -0.000000478704 -690.449060181201 0.000000116325 -690.449060454872 -0.000000273670 -690.449060485574 -0.000000030702 -690.449060486545 -0.000000000970 -690.449060486713 -0.000000000168 -690.449060486691 0.000000000022 -690.449060487 17 6.878826546946e+02 -3.799648048994e+03 1.326730043786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12159970e+00 5.46217828e-04 1.14311637e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 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 0.010900927 -0.000004082 -0.005143726 0.018023234 0.068619736 -0.011375644 0.018008495 -0.068631978 -0.011337331 0.004515404 0.001956105 -0.003724316 0.004520244 -0.001958746 -0.003721259 -0.001845958 0.005670597 -0.004083053 -0.001844761 -0.005671181 -0.004082933 -0.006962536 0.007376843 0.003494818 -0.006962797 -0.007373095 0.003501290 -0.000924054 0.019551477 0.003757006 -0.000930708 -0.019551158 0.003768011 -0.022081558 -0.050822370 0.011421064 -0.022075740 0.050836550 0.011383579 -0.000644852 0.006503783 0.011309632 -0.000647985 -0.006498568 0.011314939 0.001400386 -0.003959012 0.000468760 0.001401633 0.003959026 0.000466369 0.001629205 0.000878547 -0.000406062 -0.000362407 0.001055401 0.000721482 -0.000363164 -0.001054034 0.000721127 0.001628668 -0.000879333 -0.000406162 0.000379051 0.002992573 -0.010451545 0.000378624 -0.002998250 -0.010449925 0.003391922 -0.001158625 0.001844951 0.000293497 0.002433089 -0.002675283 -0.002255297 -0.001152195 0.002257051 -0.002254504 0.001153770 0.002257352 0.000292867 -0.002433981 -0.002674197 0.003392165 0.001159109 0.001844003 0.068631978 0.014694309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.459824418130 -690.459950272792 -0.000125854662 -690.459898287165 0.000051985627 -690.459961869202 -0.000063582037 -690.459964045323 -0.000002176121 -690.459964287062 -0.000000241739 -690.459964300697 -0.000000013635 -690.459964301398 -0.000000000700 -690.459964301378 0.000000000020 -690.459964301401 -0.000000000023 -690.459964301 10 6.871220185612e+02 -3.777365150473e+03 1.316094645157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829456 -18.784420 -18.784419 -10.045294 -10.045276 -9.956305 -9.956260 -9.933034 -9.933010 -9.914954 -9.914886 -9.914527 -9.914025 -9.911944 -9.911925 -1.040105 -0.993204 -0.953070 -0.822463 -0.743555 -0.729121 -0.690625 -0.659414 -0.634041 -0.610422 -0.573042 -0.562991 -0.534169 -0.513160 -0.469189 -0.466031 -0.455097 -0.429759 -0.408215 -0.407100 -0.403704 -0.393996 -0.384624 -0.380188 -0.378897 -0.372352 -0.369749 -0.350856 -0.350079 -0.340035 -0.334427 -0.329493 -0.324714 -0.301171 -0.290722 -0.285421 -0.275770 -0.256772 -0.235502 -0.233090 -0.082105 -0.057955 -0.042061 0.045944 0.065648 0.076721 0.081899 0.091249 0.095047 0.095134 0.107859 0.109398 0.111768 0.117152 0.122151 0.128425 0.137298 0.149057 0.156919 0.158418 0.167687 0.188039 0.188118 0.202926 0.205182 0.211720 0.214062 0.231606 0.231939 0.246349 0.252114 0.260290 0.260302 0.280426 0.290700 0.291226 0.295132 0.304817 0.307582 0.314929 0.324284 0.337561 0.350362 0.351552 0.367754 0.376338 0.385408 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13251 0.85909 0.96603 0.89014 1.19193 0.99798 1.20076 0.37555 0.14355 0.43077 1.13255 0.85909 0.98206 0.84955 1.20119 1.09750 1.07366 0.37778 0.23797 0.35950 1.13255 0.85909 0.98206 0.84955 1.20122 1.09742 1.07371 0.37782 0.23788 0.35954 1.17437 0.81383 0.72160 0.56835 0.84930 0.85857 0.86800 0.02803 -0.03341 0.02214 1.17437 0.81383 0.72160 0.56835 0.84930 0.85855 0.86802 0.02805 -0.03345 0.02216 1.17435 0.81402 0.72272 0.64254 0.83034 0.92375 0.85784 0.06197 0.19564 0.01028 1.17435 0.81402 0.72273 0.64254 0.83033 0.92375 0.85785 0.06196 0.19567 0.01027 1.17431 0.81418 0.72320 0.63868 0.87787 0.85794 0.91396 0.14943 0.10891 0.22061 1.17431 0.81418 0.72320 0.63868 0.87788 0.85792 0.91397 0.14946 0.10886 0.22063 1.17444 0.81405 0.75184 0.52147 0.75742 0.92590 0.90211 0.23996 0.04538 0.09682 1.17444 0.81405 0.75184 0.52146 0.75742 0.92593 0.90208 0.23996 0.04546 0.09674 1.17469 0.81373 0.80692 0.28326 0.84139 0.81957 0.75693 0.15149 0.04021 0.15235 1.17469 0.81373 0.80692 0.28326 0.84135 0.81963 0.75690 0.15150 0.04019 0.15236 1.17422 0.81425 0.72317 0.72847 0.93175 0.92158 0.86356 0.23297 0.21344 0.14376 1.17422 0.81425 0.72317 0.72847 0.93175 0.92162 0.86351 0.23297 0.21348 0.14372 0.51587 0.22583 0.51587 0.22583 0.51466 0.24815 0.51685 0.25699 0.51685 0.25699 0.51466 0.24815 0.51308 0.24081 0.51308 0.24081 0.51041 0.26457 0.50771 0.24359 0.51203 0.26407 0.51203 0.26407 0.50771 0.24359 0.51041 0.26457 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 O O O 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 -0.188323 -0.170860 -0.170860 0.129219 0.129225 -0.233450 -0.233450 -0.479100 -0.479093 -0.229373 -0.229370 0.159467 0.159469 -0.747144 -0.747143 0.258304 0.258304 0.237194 0.226160 0.226158 0.237192 0.246107 0.246108 0.225021 0.248703 0.223906 0.223907 0.248701 0.225020 0.00000 -2.10471802e+00 5.36849863e-04 1.13954720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3497 0.0014 2.8964 6.0834 -97.2253 -96.2715 -83.2699 0.0013 5.7188 0.0020 -4.9697 -4.0159 8.9857 0.0013 5.7188 0.0020 -7.7012 0.0162 -19.1075 -26.4414 -0.0028 9.8498 3.3463 -0.0040 2.0522 0.0054 -1317.7291 -1096.0712 -730.8176 0.0045 37.3741 0.0446 0.0403 16.7550 0.0274 -435.9432 -342.8842 -288.4978 0.0229 28.4051 -0.0033 0 -690.4599643 3.514E-9 1.003E-4 -3.6948831,-2.9857532,6.6806362,0.0009366,4.2518074,0.0014574 C01 [X(C12H14O3)] -2.104718 0.0005368 1.1395472 @ 0.000052815 -0.000000538 -0.000040154 0.000018120 0.000151484 -0.000017412 0.000023023 -0.000151631 -0.000008590 0.000343255 -0.000141396 0.000035251 0.000346945 0.000141838 0.000039219 -0.000215000 0.000091249 -0.000267155 -0.000213653 -0.000092255 -0.000268059 -0.000037444 0.000045313 0.000059627 -0.000037218 -0.000044782 0.000059845 -0.000037676 0.000233305 0.000114313 -0.000038394 -0.000233693 0.000114508 -0.000090111 0.000093383 -0.000041568 -0.000102594 -0.000092826 -0.000062810 -0.000063690 0.000003469 0.000074887 -0.000064354 -0.000002888 0.000076027 0.000014205 -0.000074451 0.000047396 0.000014338 0.000074616 0.000047238 0.000001267 0.000023921 0.000040409 -0.000017773 0.000028321 0.000039096 -0.000017724 -0.000028261 0.000038942 0.000001433 -0.000023866 0.000040503 -0.000014093 0.000004111 -0.000128982 -0.000013946 -0.000004297 -0.000128754 0.000064569 -0.000012178 0.000026826 0.000019134 0.000014477 -0.000016883 -0.000009667 0.000003592 0.000057825 -0.000009245 -0.000003673 0.000058347 0.000018932 -0.000014649 -0.000016814 0.000064544 0.000012307 0.000026920 192.12659999999994 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000281946 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28009.inp" -scrdir="/scratch/" chk=000281946-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 000281946 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 16 16 16 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 15.9949146 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 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 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 (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| 0.000352 0.000124 0.008883 0.002619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.077476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.6885223134 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328163 0.000000 2.328163 4.609935 0.000000 2.448070 2.502684 3.679079 0.000000 2.448066 3.679075 2.502685 1.577501 0.000000 3.508199 3.118056 4.659312 1.585543 2.572160 0.000000 3.508206 4.659371 3.117983 2.572153 1.585541 2.600344 0.000000 4.726911 4.602609 5.327876 2.557141 3.000625 1.564085 2.551315 0.000000 4.726903 5.327909 4.602555 3.000595 2.557127 2.551313 1.564086 1.562424 0.000000 3.414056 3.515259 4.316735 2.523169 2.918003 1.521964 2.420278 2.487121 2.883351 0.000000 3.414068 4.316868 3.515117 2.918008 2.523165 2.420281 1.521960 2.883332 2.487135 1.361891 0.000000 1.440075 1.234302 3.518538 1.538695 2.466305 2.522341 3.533576 3.895565 4.342226 2.896889 3.405780 0.000000 1.440075 3.518540 1.234301 2.466310 1.538695 3.533577 2.522350 4.342245 3.895564 3.405768 2.896892 2.355048 0.000000 3.532123 3.035021 4.779913 1.549049 2.658126 2.587993 3.793308 3.117971 3.787211 3.904328 4.389998 2.488877 3.627742 0.000000 3.532109 4.779852 3.035091 2.658127 1.549050 3.793328 2.587994 3.787273 3.117962 4.390002 3.904325 3.627730 2.488866 2.957896 0.000000 4.026775 2.927373 5.542881 2.203091 3.526303 1.103470 3.703300 2.217070 3.524788 2.192554 3.369317 2.780932 4.364808 2.757000 4.670787 0.000000 4.026793 5.542939 2.927308 3.526298 2.203089 3.703301 1.103470 3.524788 2.217069 3.369315 2.192549 4.364814 2.780950 4.670767 2.756994 4.805822 0.000000 5.556410 5.249770 6.194321 3.512299 4.004442 2.178296 3.292841 1.104018 2.209712 2.740224 3.271458 4.690074 5.245901 4.081875 4.857801 2.521147 4.198316 0.000000 5.201209 4.868641 5.882473 2.804203 3.404926 2.207310 3.319720 1.104699 2.216872 3.459573 3.897269 4.240701 4.853039 2.768023 3.828306 2.554779 4.229645 1.772226 0.000000 5.201150 5.882405 4.868604 3.404830 2.804146 3.319675 2.207307 2.216866 1.104697 3.897263 3.459579 4.852956 4.240662 3.828159 2.767969 4.229596 2.554797 2.947109 2.364371 0.000000 5.556433 6.194422 5.249694 4.004438 3.512290 3.292880 2.178299 2.209713 1.104019 3.271534 2.740279 5.245918 4.690086 4.857753 4.081842 4.198361 2.521126 2.345055 2.947081 1.772228 0.000000 3.916742 3.670347 5.044535 3.369908 3.931263 2.293097 3.466176 3.332224 3.894007 1.094137 2.176131 3.378129 4.186941 4.676957 5.436815 2.515163 4.337314 3.315122 4.271775 4.938741 4.133210 0.000000 3.916762 5.044691 3.670170 3.931271 3.369904 3.466178 2.293096 3.893984 3.332243 2.176129 1.094138 4.186960 3.378135 5.436816 4.676950 4.337316 2.515161 4.133118 4.938742 4.271799 3.315182 2.598154 0.000000 3.495284 3.267980 4.648880 2.211250 2.937744 3.560837 4.341159 4.122647 4.549819 4.722895 5.053233 2.734070 3.613815 1.103774 2.869201 3.771261 5.061454 5.134405 3.764524 4.447170 5.649995 5.499162 6.033388 0.000000 4.013303 2.802315 5.619861 2.180285 3.588000 2.789555 4.600727 3.494682 4.500561 4.159167 4.930407 2.721156 4.418958 1.103788 4.055116 2.502019 5.567560 4.265691 3.092188 4.661696 5.501530 4.725000 5.974903 1.781863 0.000000 4.416508 4.086628 5.294305 2.205620 2.956580 2.876139 3.829129 2.810083 3.425759 4.282401 4.656785 3.470263 4.222571 1.102234 2.912694 3.131996 4.649643 3.770493 2.149643 3.229639 4.469776 5.144178 5.731253 1.782727 1.790753 0.000000 4.416492 5.294234 4.086691 2.956572 2.205626 3.829160 2.876159 3.425844 2.810093 4.656809 4.282419 4.222552 3.470257 2.912660 1.102234 4.649672 3.132007 4.469866 3.229803 2.149597 3.770471 5.731275 5.144194 3.000855 3.981972 2.457411 0.000000 4.013302 5.619820 2.802399 3.587999 2.180283 4.600735 2.789544 4.500601 3.494662 4.930397 4.159150 4.418954 2.721155 4.055116 1.103787 5.567568 2.501999 5.501546 4.661820 3.092150 4.265633 5.974888 4.724977 3.921881 5.147448 3.981995 1.790753 0.000000 3.495245 4.648768 3.268069 2.937750 2.211245 4.341183 3.560833 4.549893 4.122642 5.053230 4.722884 3.613794 2.734033 2.869232 1.103774 5.061480 3.771248 5.650063 4.447342 3.764468 5.134378 6.033379 5.499144 2.371309 3.921901 3.000943 1.782727 1.781864 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,10,8,11,9,6,7,12,13,4,5,2,3,1/E:(1,2)(3,5)(4,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,5.3,9.3,10.3,13.1,14.1/rA:29OO1O1CCCCCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7s10;s1s2s4;s1s3s5;s4;s5;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8270461 0.7193333 0.5979195 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= 7021 NPrTT= 35868 LenC2= 6774 LenP2D= 23875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.98D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.092804771527 -689.863414939243 0.229389832284 -690.301778906777 -0.438363967533 -690.378330844090 -0.076551937313 -690.419795717784 -0.041464873694 -690.457699441664 -0.037903723880 -690.459854687334 -0.002155245670 -690.459959221435 -0.000104534101 -690.459964193282 -0.000004971847 -690.459864070677 0.000100122604 -690.459863916287 0.000000154390 -690.459864204833 -0.000000288546 -690.459864642357 -0.000000437524 -690.459864697522 -0.000000055165 -690.459864697853 -0.000000000331 -690.459864697951 -0.000000000097 -690.459864697947 0.000000000003 -690.459864697974 -0.000000000027 -690.459864698 18 6.871225040084e+02 -3.777365675790e+03 1.316094784770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.30D+02 7.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.14D+02 2.33D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.33D-01 7.04D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.51D-04 1.19D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.55D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 1.30D-12 9.68D-08. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.52D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.000 0.001 136.935 2.012 0.000 111.674 192.212 0.004 292.096 10.404 0.000 183.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.900S 2018-04-25T10:37:18.000+02:00 -18.82947 -18.78442 -18.78442 -10.04530 -10.04528 -9.95630 -9.95625 -9.93302 -9.93300 -9.91495 -9.91488 -9.91450 -9.91400 -9.91194 -9.91193 -1.04011 -0.99320 -0.95307 -0.82245 -0.74355 -0.72912 -0.69062 -0.65941 -0.63404 -0.61043 -0.57304 -0.56299 -0.53417 -0.51316 -0.46917 -0.46603 -0.45509 -0.42976 -0.40822 -0.40710 -0.40370 -0.39400 -0.38462 -0.38019 -0.37890 -0.37236 -0.36975 -0.35086 -0.35008 -0.34004 -0.33443 -0.32950 -0.32471 -0.30117 -0.29072 -0.28543 -0.27577 -0.25677 -0.23548 -0.23309 -0.08211 -0.05794 -0.04205 0.04595 0.06565 0.07674 0.08189 0.09127 0.09504 0.09515 0.10787 0.10940 0.11177 0.11716 0.12215 0.12842 0.13731 0.14906 0.15693 0.15842 0.16769 0.18804 0.18811 0.20293 0.20518 0.21173 0.21406 0.23160 0.23198 0.24635 0.25217 0.26029 0.26030 0.28045 0.29070 0.29124 0.29514 0.30484 0.30761 0.31493 0.32430 0.33757 0.35038 0.35155 0.36775 0.37633 0.38541 0.39653 0.39921 0.41934 0.43496 0.44217 0.46190 0.46560 0.47744 0.48899 0.49101 0.49626 0.50960 0.52143 0.52366 0.55261 0.55939 0.58981 0.61210 0.62313 0.62907 0.64812 0.67876 0.69584 0.72410 0.73822 0.76116 0.80060 0.80599 0.84870 0.85001 0.87256 0.87488 0.89336 0.90670 0.94751 0.95595 0.96054 0.98631 0.99928 1.02379 1.05264 1.06571 1.08227 1.10576 1.11000 1.12394 1.14260 1.15974 1.16845 1.18836 1.22603 1.23010 1.26988 1.29207 1.31688 1.40753 1.47703 1.64143 1.65314 1.72256 1.76981 22.32750 22.45938 22.47449 22.53701 22.55737 22.62273 22.62766 22.63579 22.65672 22.69272 22.72200 22.73184 41.48313 41.53693 41.55131 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 O O O 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 -0.188370 -0.170848 -0.170847 0.129288 0.129293 -0.233395 -0.233396 -0.479175 -0.479168 -0.229372 -0.229369 0.159444 0.159446 -0.747160 -0.747158 0.258275 0.258275 0.237189 0.226199 0.226198 0.237187 0.246090 0.246090 0.225023 0.248706 0.223914 0.223915 0.248704 0.225022 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 O O O C C C C C C C C C C C C -0.188370 -0.170848 -0.170847 0.129288 0.129293 0.024880 0.024880 -0.015786 -0.015783 0.016718 0.016721 0.159444 0.159446 -0.049517 -0.049517 0.00000 2.17927718e+00 -7.83596141e-05 9.89541692e-01 1.17000264e+02 9.39343866e-04 1.36934743e+02 2.01209963e+00 -9.37929187e-06 1.11674167e+02 -27.6112 -17.1495 -13.5995 0.0003 0.0007 0.0007 29.1027 134.7166 144.3053 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 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 27.3749 134.7091 144.2912 162.1617 175.9820 233.9050 243.4822 289.1533 293.5155 299.4841 303.7571 325.2618 361.3795 373.2917 424.2478 489.7321 542.0243 542.6769 580.9891 604.9970 654.3370 663.6866 686.1922 707.4829 726.1199 786.0533 803.2014 815.7743 835.3365 866.9514 884.6567 928.1303 940.0264 943.9491 958.2949 966.2868 1001.5575 1042.7749 1059.6786 1067.1888 1087.5133 1099.1634 1121.2158 1129.0964 1149.0562 1152.5290 1169.8884 1200.5989 1224.8500 1231.4966 1248.8021 1295.0937 1305.9063 1309.2758 1333.3746 1351.5697 1382.9441 1397.0868 1457.7252 1464.5433 1478.4175 1481.5425 1486.2187 1502.2392 1626.1266 1681.9770 1755.5496 2996.7593 3000.6529 3005.3472 3018.7223 3051.4278 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