Gaussian 09 GINC-KIMIK2033 CBGUSER 000289910 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22020.inp" -scrdir="/scratch/" chk=000289910.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 000289910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 4 10 4 5 6 16 7 17 11 12 9 18 19 8 20 21 9 13 22 23 24 14 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.4417 1.4859 1.5059 1.5051 1.5509 1.544 1.5248 1.1219 1.5291 1.1213 1.5259 1.5239 1.5415 1.1052 1.1054 1.5494 1.1037 1.1063 1.5484 1.5323 1.1185 1.1053 1.1071 1.5345 1.5332 1.1234 1.0951 1.0976 1.094 1.0933 1.0966 1.099 1.0953 1.0959 1.0956 1.094 1.0994 1.0938 1.0974 1.0922 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 11 3 3 3 9 9 18 4 4 4 8 8 20 7 7 7 9 9 13 6 6 6 8 8 23 2 2 2 14 14 15 5 5 5 26 26 27 5 5 5 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 4 10 10 5 6 16 6 16 16 3 7 17 7 17 17 3 11 12 11 12 12 9 18 19 18 19 19 8 20 21 20 21 21 9 13 22 13 22 22 8 23 24 23 24 24 14 15 25 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.5495 104.8536 106.4326 114.5162 101.6538 109.1353 108.833 121.2894 107.369 107.9943 101.2337 115.0058 111.8406 109.4625 110.1903 108.8537 103.4325 106.3976 104.8287 115.0546 113.6561 112.2145 108.1452 110.6824 111.3169 110.1775 110.4712 106.0591 107.8662 111.1649 110.7019 110.449 110.9831 105.7066 112.405 110.0676 107.8814 110.1288 107.8172 108.4104 113.2785 109.528 109.2564 109.2468 109.3724 105.8931 114.5853 107.6374 104.9021 110.8679 109.4163 109.1726 111.6718 110.4688 111.6117 106.7305 108.2278 107.9283 111.7821 111.2622 110.612 108.262 108.5183 106.1961 111.4956 111.8215 111.3692 107.362 107.3221 107.221 111.3642 110.2346 112.0613 107.5035 107.7586 107.7303 110.9401 111.6498 110.7847 108.4713 106.4084 108.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 5 5 2 2 2 1 1 1 10 10 10 1 1 1 4 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 13 13 13 22 22 22 7 7 7 9 9 9 22 22 22 2 2 2 15 15 15 25 25 25 2 2 2 14 14 14 25 25 25 1 1 1 1 1 2 2 2 2 2 2 2 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 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 10 3 11 12 3 7 17 3 7 17 14 15 25 14 15 25 2 7 17 2 7 17 2 7 17 1 11 12 1 11 12 1 11 12 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 9 13 22 9 13 22 9 13 22 6 23 24 6 23 24 6 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -19.543 -141.2649 -7.4806 114.1293 -126.8195 38.0158 155.8863 -79.2873 154.287 -87.8425 36.984 57.7754 -66.0397 177.7788 -57.5818 178.6031 62.4216 -41.8577 -163.6791 76.6427 -171.1198 67.0588 -52.6194 71.2459 -50.5755 -170.2537 30.3843 -85.2125 143.4564 151.5165 35.9197 -95.4114 -83.8121 160.5911 29.26 -60.7884 178.4341 60.7422 -178.2449 60.9775 -56.7144 57.3734 -63.4042 178.904 -174.5197 64.2534 -52.9174 -61.3898 177.3834 60.2125 59.1064 -62.1205 -179.2913 -67.2328 51.3854 171.4708 46.6497 165.2679 -74.6467 178.6662 -62.7157 57.3698 173.5115 -65.317 52.466 61.2817 -177.5468 -59.7638 -71.429 49.7426 167.5256 53.9412 176.1725 -68.2535 175.0326 -62.7361 52.8378 -68.1103 54.1211 169.695 53.8441 176.9983 -64.8921 175.5157 -61.3301 56.7796 -67.5836 55.5706 173.6802 -51.6033 -173.9911 70.5267 -174.7232 62.889 -52.5932 67.1705 -55.2173 -170.6995 178.0097 -61.7812 58.1607 -57.5133 62.6958 -177.3624 60.2268 -179.564 -59.6222 -174.2522 -55.0174 64.956 -52.1786 67.0562 -172.9704 68.2879 -172.4772 -52.5039 -54.1336 -175.2564 63.8199 179.8213 58.6985 -62.2252 59.2101 -61.9127 177.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48595 LenC2= 9360 LenP2D= 30887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.20D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00297 0.00315 0.00338 0.00352 0.00431 0.00482 0.00518 0.00642 0.00830 0.01734 0.01873 0.02937 0.03235 0.03455 0.03643 0.03832 0.04032 0.04100 0.04389 0.04429 0.04710 0.04770 0.04855 0.05019 0.05407 0.05440 0.05454 0.05459 0.05515 0.05535 0.05569 0.05580 0.05623 0.05672 0.05678 0.05731 0.05740 0.05990 0.06158 0.06278 0.07497 0.07672 0.07718 0.08313 0.08372 0.08958 0.10861 0.11883 0.12862 0.14237 0.14680 0.14873 0.15642 0.15798 0.15989 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16012 0.16031 0.16057 0.16102 0.16109 0.16621 0.16762 0.17412 0.17978 0.18564 0.18781 0.20296 0.22314 0.25778 0.26773 0.26852 0.27383 0.27709 0.29031 0.29164 0.29183 0.29260 0.29588 0.29779 0.30103 0.31265 0.31402 0.31490 0.31710 0.32237 0.32934 0.33015 0.33097 0.33107 0.33150 0.33296 0.33778 0.33835 0.33877 0.33966 0.34000 0.34081 0.34158 0.34190 0.34220 0.34299 0.34364 0.34395 0.34433 0.34533 0.35434 0.38387 RFO step: Lambda=-7.17773883D-09. 1 2 0.00046760 0.00000016 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.93743 2.86115 2.81798 2.83508 2.91264 2.94814 2.90545 2.09747 2.90085 2.11001 2.91042 2.90946 2.93571 2.09320 2.09377 2.94255 2.09440 2.09494 2.93917 2.91712 2.10254 2.09330 2.09880 2.93038 2.91453 2.09932 2.08630 2.08699 2.08972 2.09233 2.08722 2.08553 2.09032 2.09195 2.09024 2.08862 2.08445 2.08882 2.08571 2.08884 2.08501 1.85361 1.75734 1.84239 2.04271 1.80185 1.93532 1.85563 2.10324 1.86957 1.88323 1.75487 2.01210 1.94995 1.93351 1.89963 1.90706 1.81311 1.84360 1.88483 1.99695 1.95895 1.95334 1.89546 1.93793 1.93085 1.91658 1.91462 1.86841 1.90846 1.94225 1.90625 1.91088 1.92193 1.87390 1.94501 1.93826 1.87354 1.94055 1.87487 1.88829 1.97470 1.91962 1.90215 1.90614 1.89497 1.86277 2.02279 1.89275 1.79973 1.94741 1.90225 1.88970 1.94113 1.91264 1.93695 1.88351 1.89939 1.88870 1.93584 1.93292 1.91602 1.89027 1.89747 1.89028 1.94239 1.93332 1.94332 1.88012 1.88208 1.87993 1.91359 1.92104 1.96080 1.89546 1.87719 1.89419 1.92317 1.93230 1.92194 1.90080 1.88646 1.89832 -0.63573 -2.76840 0.14536 2.25287 -1.93775 0.86017 2.93972 -1.15267 2.84557 -1.35806 0.83274 1.00444 -1.20103 3.08112 -0.93276 -3.13824 1.14391 -0.78533 -2.92104 1.26497 -3.06100 1.08647 -1.01070 1.17955 -0.95617 -3.05334 0.38146 -1.61949 2.41325 2.55110 0.55015 -1.70029 -1.57319 2.70904 0.45860 -1.01282 -3.12181 1.08938 -3.11800 1.05619 -1.01580 1.01281 -1.09619 3.11501 -3.00167 1.16834 -0.89746 -1.02396 -3.13713 1.08025 1.06877 -1.04440 -3.11020 -1.12657 0.95451 3.03942 0.85646 2.93754 -1.26074 3.10971 -1.09240 0.99251 3.06508 -1.11871 0.96779 1.07690 -3.10689 -1.02038 -1.19611 0.90328 2.98979 0.94625 3.08305 -1.16366 3.06836 -1.07802 0.95846 -1.16598 0.97082 3.00730 0.94189 3.11578 -1.10653 3.07399 -1.03530 1.02558 -1.15272 1.02117 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-0.00036 -0.00037 -0.00038 -0.00021 -0.00022 -0.00023 -0.00045 -0.00039 -0.00041 -0.00046 -0.00040 -0.00042 -0.00065 -0.00059 -0.00061 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00007 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00007 0.00007 0.00005 0.00005 0.00006 0.00004 0.00010 0.00011 0.00009 2.93744 2.86133 2.81798 2.83502 2.91264 2.94812 2.90545 2.09745 2.90086 2.11001 2.91035 2.90946 2.93569 2.09320 2.09377 2.94255 2.09440 2.09494 2.93918 2.91710 2.10254 2.09330 2.09880 2.93039 2.91452 2.09933 2.08631 2.08699 2.08972 2.09234 2.08722 2.08553 2.09032 2.09195 2.09024 2.08861 2.08445 2.08882 2.08572 2.08884 2.08501 1.85346 1.75721 1.84237 2.04278 1.80187 1.93535 1.85559 2.10322 1.86959 1.88321 1.75480 2.01218 1.94992 1.93351 1.89963 1.90707 1.81310 1.84339 1.88487 1.99704 1.95895 1.95340 1.89547 1.93793 1.93087 1.91658 1.91461 1.86839 1.90844 1.94225 1.90626 1.91089 1.92193 1.87390 1.94502 1.93825 1.87354 1.94055 1.87489 1.88828 1.97469 1.91960 1.90214 1.90615 1.89499 1.86277 2.02281 1.89277 1.79976 1.94738 1.90223 1.88969 1.94116 1.91262 1.93695 1.88349 1.89938 1.88870 1.93589 1.93296 1.91597 1.89027 1.89744 1.89027 1.94239 1.93333 1.94332 1.88012 1.88207 1.87993 1.91356 1.92109 1.96077 1.89547 1.87720 1.89417 1.92317 1.93230 1.92195 1.90079 1.88644 1.89833 -0.63639 -2.76908 0.14603 2.25355 -1.93709 0.86056 2.94012 -1.15223 2.84588 -1.35774 0.83310 1.00466 -1.20081 3.08133 -0.93242 -3.13788 1.14426 -0.78530 -2.92107 1.26493 -3.06098 1.08643 -1.01075 1.17960 -0.95617 -3.05335 0.38102 -1.61971 2.41285 2.55071 0.54998 -1.70064 -1.57362 2.70883 0.45821 -1.01278 -3.12178 1.08943 -3.11801 1.05618 -1.01580 1.01281 -1.09619 3.11501 -3.00162 1.16839 -0.89742 -1.02394 -3.13711 1.08026 1.06880 -1.04437 -3.11018 -1.12683 0.95424 3.03914 0.85610 2.93717 -1.26112 3.10950 -1.09262 0.99228 3.06463 -1.11910 0.96738 1.07645 -3.10729 -1.02080 -1.19676 0.90269 2.98918 0.94622 3.08302 -1.16370 3.06834 -1.07804 0.95842 -1.16603 0.97078 3.00724 0.94191 3.11582 -1.10652 3.07401 -1.03528 1.02557 -1.15269 1.02121 3.08206 -0.92863 -3.07291 1.18534 -3.10123 1.03767 -0.98727 1.11899 -1.02529 -3.05023 3.10178 -1.09020 1.00138 -1.00497 1.08623 -3.10538 1.04989 3.14108 -1.05052 -3.11670 -1.03269 1.08022 -0.93906 1.14495 -3.02532 1.14685 -3.05233 -0.93941 -0.89754 -3.00137 1.18186 3.13709 1.03326 -1.06669 1.04378 -1.06005 3.12318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.002224 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869063e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 5 4 10 4 5 6 16 7 17 11 12 9 18 19 8 20 21 9 13 22 23 24 14 15 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.5544 1.5141 1.4912 1.5003 1.5413 1.5601 1.5375 1.1099 1.5351 1.1166 1.5401 1.5396 1.5535 1.1077 1.108 1.5571 1.1083 1.1086 1.5553 1.5437 1.1126 1.1077 1.1106 1.5507 1.5423 1.1109 1.104 1.1044 1.1058 1.1072 1.1045 1.1036 1.1061 1.107 1.1061 1.1052 1.103 1.1054 1.1037 1.1054 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 1 1 4 4 4 4 5 5 6 2 2 2 3 3 7 1 1 1 3 3 11 3 3 3 9 9 18 4 4 4 8 8 20 7 7 7 9 9 13 6 6 6 8 8 23 2 2 2 14 14 15 5 5 5 26 26 27 5 5 5 29 29 30 8 8 8 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 4 10 10 5 6 16 6 16 16 3 7 17 7 17 17 3 11 12 11 12 12 9 18 19 18 19 19 8 20 21 20 21 21 9 13 22 13 22 22 8 23 24 23 24 24 14 15 25 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 106.2042 100.6879 105.5612 117.0386 103.2382 110.8854 106.3195 120.507 107.1183 107.9013 100.5464 115.2849 111.724 110.7819 108.8408 109.2666 103.8838 105.6307 107.9929 114.4168 112.2393 111.918 108.6017 111.0352 110.6297 109.8122 109.6995 107.0518 109.3465 111.2826 109.2199 109.4853 110.1187 107.3665 111.4407 111.0541 107.3462 111.185 107.4223 108.1911 113.1421 109.9859 108.985 109.2135 108.5738 106.729 115.8975 108.4466 103.1168 111.5781 108.9911 108.2721 111.2183 109.5862 110.9791 107.9169 108.8267 108.2145 110.9157 110.748 109.7797 108.3046 108.7168 108.3052 111.2907 110.771 111.344 107.7229 107.8352 107.7121 109.6404 110.0676 112.3454 108.602 107.5551 108.5292 110.1895 110.7125 110.119 108.9077 108.0859 108.7657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 5 5 2 2 2 1 1 1 10 10 10 1 1 1 4 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 7 7 7 13 13 13 22 22 22 7 7 7 9 9 9 22 22 22 2 2 2 15 15 15 25 25 25 2 2 2 14 14 14 25 25 1 1 1 1 1 2 2 2 2 2 2 2 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 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 5 5 5 4 4 4 4 4 4 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 10 3 11 12 3 7 17 3 7 17 14 15 25 14 15 25 2 7 17 2 7 17 2 7 17 1 11 12 1 11 12 1 11 12 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 23 24 8 23 24 8 23 24 9 13 22 9 13 22 9 13 22 6 23 24 6 23 24 6 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -36.4244 -158.6176 8.3285 129.0802 -111.0246 49.284 168.4338 -66.0429 163.0392 -77.811 47.7123 57.5504 -68.8139 176.535 -53.4434 -179.8077 65.5412 -44.9958 -167.3633 72.4777 -175.3824 62.2501 -57.9089 67.5831 -54.7844 -174.9434 21.8562 -92.7901 138.2691 146.1675 31.5212 -97.4196 -90.1372 155.2164 26.2756 -58.0303 -178.8667 62.4168 -178.6483 60.5153 -58.2012 58.0295 -62.8069 178.4766 -171.9831 66.9412 -51.4208 -58.6685 -179.7442 61.8939 61.2362 -59.8395 -178.2015 -64.5474 54.6893 174.1457 49.0717 168.3084 -72.2352 178.1733 -62.5899 56.8664 175.6163 -64.0975 55.4505 61.7021 -178.0117 -58.4637 -68.532 51.7542 171.3022 54.216 176.6458 -66.6726 175.804 -61.7662 54.9154 -66.8057 55.6241 172.3058 53.966 178.5211 -63.3994 176.1266 -59.3183 58.7612 -66.0462 58.5088 176.5883 -53.2048 -176.0639 67.9164 -177.6863 59.4546 -56.5651 64.1145 -58.7446 -174.7643 177.7209 -62.4622 57.3762 -57.5796 62.2373 -177.9243 60.1545 179.9713 -60.1902 -178.5743 -59.1707 61.8908 -53.8053 65.5983 -173.3402 65.7112 -174.8852 -53.8237 -51.4289 -171.97 67.7125 179.7393 59.1983 -61.1193 59.7982 -60.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441688 0.000000 2.378656 2.362892 0.000000 2.336550 1.505946 1.550927 0.000000 1.485945 2.406334 1.544027 2.399340 0.000000 3.779653 3.735845 1.524793 2.506144 2.674789 0.000000 3.707752 2.559859 2.514741 1.529117 3.765353 3.014884 0.000000 4.764706 3.875438 2.933297 2.488455 4.384711 2.580751 1.549361 0.000000 4.779541 4.298459 2.482979 2.917892 3.953274 1.541492 2.574259 1.548391 0.000000 2.360374 1.505077 3.722987 2.532617 3.586241 4.935640 3.370999 4.706101 5.434023 0.000000 2.411766 3.383884 2.589961 3.183569 1.525908 3.095880 4.637464 4.998055 4.550700 4.141149 0.000000 2.385262 3.471351 2.567999 3.709099 1.523925 3.560425 4.876511 5.485762 4.797711 4.711322 2.531614 0.000000 6.110331 5.075653 4.308393 3.853137 5.808299 3.916758 2.525428 1.532321 2.525573 5.816974 6.516580 6.784183 0.000000 2.882861 2.557712 4.185961 3.072246 3.843854 5.124538 4.125559 5.134231 5.809646 1.534542 3.798830 5.143819 6.383102 0.000000 2.838743 2.452448 4.759953 3.840174 4.306764 6.139072 4.645884 6.081725 6.716565 1.533247 4.947588 5.063010 7.118996 2.526241 0.000000 2.801524 2.677555 1.121915 2.188026 2.162628 2.154212 2.670317 3.200838 2.669854 4.165570 3.496531 2.586361 4.306627 4.938776 4.999309 0.000000 2.782522 2.186714 2.205273 1.121333 2.778627 2.699011 2.168818 2.701026 3.221249 2.678051 2.995418 4.264759 4.138911 2.625330 4.138129 3.119043 0.000000 4.312718 4.529517 2.176402 3.481115 2.978006 1.105164 4.011687 3.530335 2.184681 5.817418 3.338076 3.428988 4.702488 6.006553 6.898141 2.516959 3.727111 0.000000 4.016009 4.039274 2.184552 2.767989 2.958865 1.105374 3.448730 2.906686 2.188584 4.994679 2.829896 4.062236 4.315741 4.849824 6.293202 3.092507 2.490192 1.766100 0.000000 4.213251 2.876943 3.489972 2.185219 4.558256 4.016817 1.103743 2.194014 3.528028 3.193396 5.321548 5.744312 2.787151 3.946617 4.473103 3.696373 2.531415 5.057483 4.278090 0.000000 3.911374 2.787034 2.764876 2.181334 4.010181 3.439820 1.106329 2.202748 2.901421 3.778127 5.151609 4.830195 2.750415 4.818861 4.789196 2.448003 3.098945 4.258924 4.132129 1.761631 0.000000 5.009510 4.176678 3.378562 2.741395 4.645845 2.866740 2.171613 1.118542 2.169916 4.751894 4.932646 5.921733 2.163737 4.854705 6.237244 3.939994 2.473950 3.872799 2.750058 2.487503 3.102489 0.000000 5.751316 5.327594 3.448058 3.891309 4.815353 2.176474 3.518578 2.178901 1.105330 6.386492 5.180882 5.634207 2.782888 6.606640 7.726480 3.702693 3.981346 2.534817 2.484329 4.348439 3.911134 2.457672 0.000000 5.063171 4.583805 2.782262 3.412572 4.255356 2.174253 2.902736 2.181807 1.107055 5.855856 5.116810 4.803498 2.702411 6.459269 6.992600 2.498998 3.992171 2.468313 3.090798 3.903675 2.796551 3.085081 1.765646 0.000000 3.307406 2.096900 4.163492 2.744018 4.388792 5.242156 3.054274 4.424150 5.427634 1.123422 5.008938 5.548665 5.309747 2.182446 2.178141 4.514707 2.902950 6.217687 5.332515 2.537438 3.466469 4.472051 6.352247 5.834218 0.000000 2.732485 3.327522 2.777739 2.906137 2.182151 3.097604 4.313606 4.594809 4.395129 3.823041 1.095089 3.489871 6.124947 3.200239 4.859812 3.845597 2.350958 3.609263 2.538008 4.853573 5.031307 4.313000 4.957049 5.148348 4.577686 0.000000 2.585557 3.793658 3.516813 3.960872 2.168978 4.181347 5.474659 5.992480 5.624527 4.308481 1.097592 2.810229 7.509415 3.839152 4.833089 4.316932 3.763298 4.372567 3.912155 6.061288 5.951290 5.905108 6.277258 6.152302 5.309638 1.759531 0.000000 3.383602 4.319661 2.984619 3.890615 2.180564 3.026204 5.211400 5.292366 4.558839 5.186381 1.093984 2.784312 6.779274 4.829333 6.023296 3.827050 3.695289 2.945622 2.697865 6.001151 5.704943 5.221128 5.011017 5.113479 5.997619 1.773552 1.772217 0.000000 3.365649 4.330044 2.854673 4.257830 2.180370 3.407470 5.297402 5.629169 4.662764 5.640150 2.897472 1.093254 6.879622 5.999205 6.112348 2.815234 4.766752 2.942429 3.955732 6.269346 5.242192 6.085206 5.354751 4.602411 6.413478 3.874892 3.325845 2.725152 0.000000 2.679648 4.004069 3.519962 4.477600 2.176467 4.506492 5.764581 6.450650 5.822675 5.014597 2.723357 1.096631 7.794130 5.305754 5.129917 3.641045 4.908406 4.362451 4.847490 6.545161 5.764371 6.798115 6.633038 5.887023 5.978040 3.756070 2.557938 3.007798 1.774593 0.000000 2.563268 3.394087 2.827693 3.837090 2.170112 4.002017 4.788680 5.566380 4.978498 4.701022 3.475656 1.099016 6.717098 5.439225 4.880535 2.428172 4.619263 3.936421 4.693641 5.631484 4.505231 6.166474 5.911187 4.780431 5.445513 4.322887 3.742828 3.833403 1.779397 1.755781 0.000000 6.928683 5.997723 4.950956 4.666861 6.458884 4.238710 3.492646 2.185783 2.764838 6.752431 7.024833 7.417532 1.095289 7.174648 8.107554 5.010955 4.810415 4.897137 4.528753 3.787017 3.779003 2.514122 2.569402 3.000326 6.283458 6.605026 8.065245 7.144889 7.381161 8.441139 7.438375 0.000000 6.262172 5.237024 4.456305 4.182283 5.972069 4.219055 2.803583 2.190272 2.811585 6.118411 6.886098 6.746707 1.095858 6.896266 7.275324 4.171718 4.714265 4.867575 4.847261 3.176976 2.575379 3.094860 3.196358 2.534111 5.626214 6.648160 7.864135 7.144506 6.817057 7.793291 6.522430 1.765477 0.000000 6.463733 5.273165 4.963095 4.188230 6.382137 4.750461 2.767554 2.184414 3.491555 5.755877 7.062136 7.455133 1.095564 6.321441 7.043217 5.014754 4.384216 5.634834 5.035160 2.576285 3.062281 2.508452 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4.531028 0.000000 2.470410 3.437100 2.573414 3.701621 1.539620 3.580339 4.895305 5.517627 4.821752 4.728322 2.551996 0.000000 6.216563 5.103362 4.376526 3.900070 5.892258 3.954744 2.556293 1.543671 2.556819 5.782916 6.583296 6.857880 0.000000 2.945895 2.586039 4.329062 3.107479 4.140548 5.356017 3.997273 5.115827 5.912491 1.550688 4.434362 5.395347 6.270972 0.000000 2.929964 2.468555 4.750064 3.860005 4.384910 6.187011 4.633649 6.111685 6.721279 1.542302 5.283726 5.012380 7.127840 2.557824 0.000000 2.890671 2.571630 1.109931 2.137518 2.164532 2.155213 2.679731 3.237152 2.696940 4.053530 3.487233 2.558039 4.404446 4.962276 4.865634 0.000000 2.632608 2.168645 2.175752 1.116572 2.749612 2.751327 2.175839 2.762678 3.288325 2.772411 3.085236 4.230868 4.199601 2.718092 4.201427 3.065083 0.000000 4.352059 4.524717 2.193951 3.506080 2.990724 1.107672 4.019418 3.543576 2.192441 5.896597 3.272820 3.454280 4.743979 6.281226 6.927260 2.523435 3.776931 0.000000 3.987022 4.079954 2.189039 2.811284 2.968255 1.107976 3.449256 2.898480 2.191214 5.163565 2.808726 4.098206 4.314561 5.168966 6.421206 3.086896 2.563875 1.781659 0.000000 4.278397 2.901832 3.505815 2.195410 4.614345 4.026381 1.108308 2.191877 3.526001 3.125224 5.439122 5.767937 2.790738 3.696289 4.494241 3.707843 2.529881 5.067554 4.275989 0.000000 4.058081 2.754906 2.781775 2.169292 4.073745 3.429687 1.108594 2.200265 2.870671 3.631409 5.241661 4.844304 2.794168 4.652659 4.701035 2.461731 3.091640 4.243748 4.119673 1.786280 0.000000 4.972331 4.187744 3.357773 2.756019 4.636020 2.844043 2.166942 1.112616 2.166396 4.819057 4.936402 5.909317 2.166381 4.870860 6.314994 3.927135 2.526156 3.853974 2.702720 2.483879 3.093900 0.000000 5.800610 5.336910 3.479163 3.936221 4.851450 2.194720 3.523544 2.186350 1.107728 6.449520 5.174760 5.663356 2.788320 6.765976 7.767146 3.729613 4.083900 2.543240 2.502274 4.353438 3.880261 2.478887 0.000000 5.134638 4.506598 2.792781 3.389615 4.278654 2.183920 2.864208 2.180152 1.110636 5.766084 5.107200 4.806680 2.756109 6.473605 6.886725 2.514396 4.012751 2.485172 3.098183 3.869255 2.718652 3.080397 1.780122 0.000000 3.369479 2.059454 4.132503 2.766026 4.466854 5.293369 2.962718 4.429801 5.406393 1.110912 5.369573 5.479257 5.248726 2.181732 2.164994 4.317561 3.083395 6.240688 5.502214 2.488654 3.216045 4.604156 6.387959 5.661324 0.000000 2.721538 3.578633 2.800316 3.069121 2.195827 3.064804 4.436137 4.654546 4.402163 4.313025 1.104025 3.515700 6.192181 3.919010 5.290052 3.853071 2.493378 3.539286 2.484895 5.001427 5.149465 4.323163 4.949547 5.147843 5.078278 0.000000 2.613280 4.029635 3.539023 4.095679 2.175326 4.161684 5.597811 6.062825 5.639831 4.772919 1.104389 2.816014 7.599711 4.568714 5.263557 4.315662 3.852970 4.308640 3.896805 6.214825 6.074178 5.927421 6.278961 6.151780 5.744167 1.785703 0.000000 3.417837 4.467008 2.974947 3.989141 2.194171 2.968775 5.265609 5.306096 4.517273 5.545137 1.105831 2.792476 6.797929 5.486014 6.323473 3.769487 3.811278 2.828016 2.689294 6.083177 5.731684 5.211261 4.961105 5.047981 6.317023 1.797136 1.790534 0.000000 3.447560 4.288870 2.848909 4.246742 2.193965 3.410863 5.292840 5.637801 4.660338 5.667565 2.885923 1.107215 6.925056 6.293840 6.067501 2.764937 4.754372 2.948838 3.990790 6.272801 5.217394 6.060104 5.357866 4.577414 6.341736 3.872370 3.299466 2.686027 0.000000 2.755765 4.021748 3.534198 4.495964 2.189800 4.527027 5.808268 6.496220 5.852862 5.101634 2.749590 1.104509 7.879923 5.635500 5.151251 3.626749 4.887538 4.379787 4.883637 6.597467 5.808563 6.796483 6.665148 5.897129 5.985768 3.787011 2.563493 3.035634 1.792773 0.000000 2.669089 3.262003 2.804057 3.762141 2.176786 4.001107 4.756099 5.560756 4.976245 4.557747 3.499082 1.103615 6.763703 5.511196 4.672321 2.380695 4.520649 3.956669 4.702032 5.599727 4.474607 6.116338 5.916221 4.759284 5.194225 4.347215 3.770182 3.834884 1.796694 1.789860 0.000000 7.015031 6.029965 5.014827 4.717834 6.529684 4.270825 3.527131 2.201476 2.801734 6.751813 7.057585 7.488578 1.106149 7.112226 8.138515 5.110526 4.881241 4.933636 4.514266 3.799039 3.824117 2.520215 2.576681 3.083711 6.272093 6.629333 8.116948 7.130782 7.425428 8.518151 7.491009 0.000000 6.424618 5.255828 4.542474 4.227986 6.082113 4.263965 2.832059 2.195550 2.831558 6.035751 6.972163 6.839578 1.107012 6.763152 7.236212 4.293067 4.771951 4.915419 4.858349 3.181768 2.616395 3.097029 3.179084 2.573451 5.463416 6.737344 7.976701 7.167244 6.872838 7.901236 6.593007 1.787334 0.000000 6.549447 5.301728 5.021166 4.226543 6.457578 4.786317 2.799496 2.202117 3.527393 5.701189 7.137838 7.520068 1.106108 6.114343 7.052661 5.102583 4.426836 5.676127 5.030624 2.577146 3.120854 2.521225 3.796727 3.787506 5.011370 6.644514 8.095768 7.478240 7.712884 8.495329 7.389105 1.787882 1.787178 0.000000 3.923218 3.515253 5.409159 4.130450 5.205537 6.436078 4.834871 5.984147 6.907946 2.185942 5.472322 6.393048 7.006203 1.105250 2.752153 5.985780 3.753763 7.378286 6.231028 4.339446 5.447211 5.706579 7.747575 7.456275 2.550041 4.938959 5.502642 6.536633 7.333127 6.559029 6.448171 7.865606 7.502618 6.703856 0.000000 2.588998 2.853234 4.324038 3.417468 3.766231 5.351015 4.604263 5.617479 6.173577 2.189785 3.803325 4.973005 6.919597 1.103042 2.852115 5.050782 2.945351 6.160476 5.080124 4.514902 5.255535 5.335557 7.000442 6.766567 3.097119 3.349650 3.729295 4.886150 5.884595 5.036350 5.249644 7.699586 7.418320 6.893397 1.793340 0.000000 3.402817 2.909178 4.188896 2.870239 4.282120 4.940739 3.581187 4.457242 5.365492 2.220310 4.427106 5.698295 5.587827 1.105355 3.529460 4.939950 2.193652 5.943853 4.620771 3.213748 4.436513 4.034152 6.110097 6.056902 2.514185 3.699925 4.756456 5.378864 6.465234 6.068728 5.902907 6.341300 6.220908 5.395797 1.783359 1.792607 0.000000 3.277196 2.647683 4.814182 4.081524 4.572228 6.303322 4.670803 6.198105 6.732234 2.184458 5.710261 4.942512 7.100621 3.515339 1.103711 4.673717 4.675186 6.969953 6.716811 4.622036 4.474771 6.586279 7.820692 6.717723 2.499257 5.859840 5.761197 6.670482 5.963211 5.159457 4.372193 8.150222 7.038509 7.075634 3.772830 3.849249 4.375406 0.000000 3.945040 3.436093 5.751783 4.714120 5.424227 7.136052 5.343369 6.824052 7.589836 2.192359 6.209379 6.101288 7.739957 2.808771 1.105367 5.901518 4.930699 7.933276 7.300212 4.998868 5.456233 6.951939 8.612273 7.793484 2.514195 6.107346 6.134165 7.278625 7.161935 6.189220 5.771174 8.762515 7.887307 7.521273 2.546309 3.227289 3.799216 1.797410 0.000000 2.608224 2.779163 4.813570 4.179136 4.092323 6.265779 5.226203 6.613933 7.032910 2.183282 4.839760 4.590137 7.775454 2.814293 1.103341 5.008406 4.429734 6.899029 6.441636 5.240771 5.343084 6.764853 8.060061 7.233529 3.086261 4.966489 4.613931 5.888210 5.687898 4.509813 4.376265 8.735344 7.913382 7.803222 3.094208 2.663503 3.855736 1.786515 1.795518 0.000000 0.7343300 0.4742332 0.3370177 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 9870 NPrTT= 48595 LenC2= 9332 LenP2D= 30728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.19D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.026722053781 -639.155389363288 -0.128667309507 -639.423957280598 -0.268567917310 -639.425570840411 -0.001613559813 -639.431745423173 -0.006174582762 -639.431959982368 -0.000214559195 -639.431975544285 -0.000015561917 -639.431977588625 -0.000002044340 -639.432100542804 -0.000122954179 -639.432100946668 -0.000000403864 -639.432100921013 0.000000025655 -639.432100965916 -0.000000044902 -639.432100966783 -0.000000000867 -639.432100966944 -0.000000000162 -639.432100966944 0.000000000000 -639.432100966952 -0.000000000008 -639.432100967 16 6.365452175439e+02 -3.778997545098e+03 1.357015236368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86817071e-01 -1.65826630e-01 5.48212747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 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 1 1 1 1 1 -0.032909536 -0.026339257 0.001639291 0.031485334 0.038128670 -0.001320581 -0.003253571 0.006394688 -0.000695247 -0.003615580 -0.000221012 -0.011775432 -0.000780125 -0.005233579 -0.002098365 -0.000018936 -0.008284965 0.000437034 -0.003097007 0.000628764 0.002801394 0.003214497 0.003179559 0.000972379 0.002677791 -0.002070986 0.002317043 0.002466885 0.007171040 -0.005255954 0.000778967 -0.001813186 0.004883492 -0.001474586 -0.002797230 -0.005328998 0.002029899 0.002222698 0.003363116 -0.001323704 -0.004340927 0.003736156 -0.000896385 -0.001698402 -0.005169336 -0.002290260 0.003511449 0.007222374 0.000870108 -0.003272168 -0.003391302 0.001526036 -0.001966074 -0.000909416 -0.000748614 0.001735105 0.001336695 0.001015947 0.002926662 0.002687058 -0.000766389 -0.003250439 -0.000565799 -0.000230908 -0.000890115 -0.003798355 0.001720164 0.000496744 0.001162353 -0.000885301 0.000871399 -0.002362829 -0.004030738 -0.007524573 -0.000569608 0.002705279 0.004189298 0.003714893 -0.004319384 -0.001064140 -0.002007385 0.003922259 -0.007132915 0.001667428 0.005321774 -0.006934068 0.001031078 -0.004679377 -0.002026069 0.002952507 0.002473184 0.002766491 -0.002106539 0.006195598 -0.002403323 0.003271081 -0.000624106 -0.002125586 -0.006940458 -0.000940672 0.006971956 0.001315813 -0.003354579 0.006297297 0.001314496 -0.001880285 -0.002556881 -0.001050275 0.005836749 0.001087260 0.005429676 0.002656349 0.001687384 -0.004058992 -0.003802583 0.006765606 0.003773945 -0.000974193 -0.003086177 0.002375568 0.038128670 0.006906584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.442513674300 -639.442537481494 -0.000023807194 -639.442535647705 0.000001833788 -639.442537984396 -0.000002336691 -639.442538010327 -0.000000025931 -639.442538018912 -0.000000008585 -639.442538019173 -0.000000000261 -639.442538019175 -0.000000000002 -639.442538019170 0.000000000005 -639.442538019 9 6.360152664459e+02 -3.752777172263e+03 1.344297278840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13263 0.85903 0.96393 0.96060 1.08553 0.89124 1.34180 0.37394 0.21582 0.47069 1.15996 0.83006 0.87981 0.88282 0.85427 0.78203 1.19139 0.06340 0.05539 0.36043 1.17431 0.81392 0.72142 0.61039 0.86515 0.85436 0.91055 0.04789 0.03053 0.11047 1.17435 0.81394 0.73210 0.55730 0.81377 0.88241 0.90193 -0.03245 0.06766 0.17826 1.17454 0.81383 0.74649 0.47941 0.80723 0.78034 0.89515 0.04772 -0.06156 -0.02087 1.17428 0.81418 0.72043 0.65169 0.85753 0.89836 0.90678 0.08812 0.18136 0.19957 1.17429 0.81412 0.72243 0.64641 0.85509 0.89540 0.91075 0.09273 0.19403 0.20146 1.17435 0.81416 0.72370 0.54069 0.85172 0.85587 0.89641 -0.00384 -0.00426 0.12718 1.17432 0.81418 0.72207 0.64353 0.88333 0.85833 0.90748 0.15045 0.08801 0.19981 1.17441 0.81407 0.73907 0.54468 0.87999 0.82522 0.87020 0.05075 0.08256 0.06370 1.17425 0.81425 0.72745 0.68852 0.92633 0.91107 0.87614 0.23600 0.22027 0.15884 1.17425 0.81423 0.72852 0.69583 0.91716 0.90230 0.89179 0.22572 0.20148 0.19194 1.17426 0.81429 0.72395 0.71346 0.88872 0.90357 0.91155 0.18142 0.21077 0.23056 1.17424 0.81434 0.72481 0.68671 0.91535 0.92859 0.86621 0.22599 0.23585 0.14253 1.17425 0.81429 0.72589 0.69418 0.87537 0.92467 0.90910 0.15908 0.22224 0.21014 0.51420 0.25794 0.51436 0.27273 0.51435 0.28212 0.51449 0.27524 0.51453 0.28213 0.51026 0.27531 0.51641 0.28358 0.51481 0.28381 0.51267 0.29449 0.51582 0.27521 0.51159 0.26553 0.50923 0.26086 0.51012 0.28362 0.50945 0.28997 0.51027 0.26742 0.50930 0.25244 0.51103 0.27489 0.51042 0.27685 0.51116 0.27330 0.50953 0.28077 0.50702 0.24716 0.51313 0.27927 0.50991 0.26328 0.51095 0.29584 0.50846 0.25359 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N 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 H H H H H -0.295226 -0.059566 -0.138995 -0.089268 0.337715 -0.492298 -0.506724 0.024024 -0.441521 -0.044652 -0.733121 -0.743214 -0.752554 -0.714628 -0.709203 0.227866 0.212915 0.203536 0.210272 0.203347 0.214428 0.200010 0.201384 0.192835 0.208969 0.222878 0.229912 0.206263 0.200579 0.222312 0.238259 0.214081 0.212737 0.215543 0.209700 0.245815 0.207603 0.226816 0.193211 0.237959 0.00000 8.43339987e-01 -1.08853167e-02 3.59757905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1436 -0.0277 0.9144 2.3306 -97.2679 -89.9554 -95.6752 -1.3109 -0.9464 0.8173 -2.9684 4.3441 -1.3757 -1.3109 -0.9464 0.8173 3.6272 1.6073 -19.0024 -7.5923 0.8489 -1.5415 3.6519 -1.0178 -4.7352 0.3329 -2780.0261 -1699.0695 -509.0631 0.7856 6.7070 1.2920 -9.4953 4.1305 -17.1067 -735.6877 -547.3015 -385.2782 -4.0603 -2.2142 7.1893 0 -639.442538 2.927E-9 8.668E-6 -2.2069201,3.2297339,-1.0228138,-0.9746293,-0.7036622,0.6076493 C01 [X(C13H25N1O1)] 0.84334 -0.0108853 0.3597579 @ -0.000033033 0.000022015 0.000014463 0.000011287 0.000008445 -0.000002397 -0.000015115 0.000001006 -0.000000668 -0.000010423 -0.000000607 0.000000915 0.000046906 -0.000038766 -0.000001699 0.000002824 0.000007734 0.000001218 0.000011987 0.000002400 -0.000001898 -0.000002904 -0.000000062 -0.000000703 -0.000001740 -0.000000827 0.000004646 0.000004783 -0.000016046 -0.000014581 -0.000006481 0.000016782 -0.000008451 0.000005922 -0.000000823 0.000015995 -0.000006506 -0.000002079 0.000000710 -0.000006945 0.000004673 -0.000010596 0.000001213 -0.000000841 0.000000287 0.000003114 -0.000000893 0.000007875 -0.000001183 0.000002540 -0.000002261 0.000001498 -0.000002149 0.000008730 0.000000275 0.000002094 0.000005211 -0.000002435 0.000001752 -0.000004699 -0.000001210 -0.000003226 -0.000001236 -0.000001140 0.000006180 0.000001410 -0.000000252 0.000000560 0.000005481 0.000002152 -0.000004439 0.000004154 -0.000001412 0.000002731 -0.000007573 0.000000098 0.000004614 0.000007671 -0.000000835 0.000004851 0.000005461 -0.000000157 0.000001592 0.000008353 0.000002463 -0.000005821 0.000001824 0.000000533 -0.000005492 0.000003896 0.000000861 -0.000005315 0.000004380 -0.000000306 0.000002366 0.000001077 0.000001113 -0.000001606 -0.000001478 -0.000000541 0.000002588 -0.000003169 -0.000001563 0.000003300 -0.000011275 -0.000000250 0.000003764 0.000000927 -0.000001266 0.000001839 -0.000005664 0.000000041 -0.000007037 -0.000008606 -0.000000681 -0.000002939 -0.000010852 -0.000000692 -0.000004855 -0.000006877 186.14519999999993 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000289910 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31446.inp" -scrdir="/scratch/" chk=000289910-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 000289910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000042 0.031221 0.010140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.329186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.0220927360 200 460 200 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554423 0.000000 2.420703 2.332529 0.000000 2.345147 1.491210 1.541304 0.000000 1.514055 2.454002 1.560088 2.431211 0.000000 3.802731 3.740530 1.537498 2.535576 2.689438 0.000000 3.787310 2.556475 2.531998 1.535064 3.819530 3.023539 0.000000 4.819612 3.889001 2.963410 2.522855 4.432446 2.594553 1.557132 0.000000 4.837888 4.288022 2.510200 2.943761 3.989002 1.553508 2.571835 1.555343 0.000000 2.432739 1.500257 3.739488 2.551175 3.711806 5.020846 3.306275 4.715692 5.453161 0.000000 2.433295 3.577988 2.606208 3.305070 1.540129 3.068905 4.733314 5.048520 4.554900 4.531027 0.000000 2.470411 3.437100 2.573415 3.701621 1.539621 3.580339 4.895306 5.517627 4.821753 4.728322 2.551997 0.000000 6.216563 5.103362 4.376526 3.900070 5.892259 3.954744 2.556293 1.543671 2.556819 5.782915 6.583297 6.857880 0.000000 2.945895 2.586039 4.329061 3.107479 4.140548 5.356017 3.997273 5.115826 5.912491 1.550687 4.434361 5.395347 6.270972 0.000000 2.929963 2.468555 4.750063 3.860004 4.384909 6.187010 4.633648 6.111684 6.721278 1.542302 5.283726 5.012380 7.127840 2.557823 0.000000 2.890671 2.571630 1.109931 2.137517 2.164532 2.155212 2.679731 3.237152 2.696940 4.053529 3.487233 2.558039 4.404446 4.962276 4.865634 0.000000 2.632608 2.168645 2.175752 1.116572 2.749613 2.751327 2.175839 2.762678 3.288326 2.772410 3.085236 4.230869 4.199601 2.718092 4.201426 3.065083 0.000000 4.352059 4.524717 2.193951 3.506080 2.990724 1.107672 4.019418 3.543576 2.192441 5.896596 3.272820 3.454281 4.743980 6.281226 6.927259 2.523435 3.776931 0.000000 3.987022 4.079954 2.189040 2.811284 2.968256 1.107976 3.449256 2.898480 2.191214 5.163564 2.808726 4.098206 4.314561 5.168965 6.421205 3.086896 2.563876 1.781659 0.000000 4.278397 2.901831 3.505814 2.195410 4.614345 4.026380 1.108307 2.191877 3.526000 3.125224 5.439122 5.767937 2.790738 3.696288 4.494241 3.707842 2.529881 5.067553 4.275989 0.000000 4.058082 2.754905 2.781775 2.169292 4.073746 3.429686 1.108594 2.200266 2.870672 3.631409 5.241662 4.844305 2.794168 4.652659 4.701035 2.461731 3.091640 4.243748 4.119673 1.786280 0.000000 4.972332 4.187744 3.357773 2.756019 4.636020 2.844043 2.166942 1.112616 2.166396 4.819056 4.936402 5.909318 2.166381 4.870860 6.314994 3.927135 2.526157 3.853974 2.702721 2.483878 3.093900 0.000000 5.800611 5.336909 3.479163 3.936221 4.851450 2.194719 3.523545 2.186350 1.107727 6.449519 5.174760 5.663356 2.788320 6.765975 7.767145 3.729613 4.083900 2.543240 2.502274 4.353438 3.880262 2.478887 0.000000 5.134638 4.506598 2.792781 3.389614 4.278654 2.183920 2.864208 2.180152 1.110636 5.766084 5.107200 4.806680 2.756109 6.473604 6.886724 2.514395 4.012751 2.485172 3.098183 3.869254 2.718652 3.080396 1.780122 0.000000 3.369479 2.059454 4.132502 2.766026 4.466854 5.293369 2.962718 4.429801 5.406393 1.110912 5.369573 5.479257 5.248726 2.181731 2.164994 4.317561 3.083394 6.240688 5.502214 2.488654 3.216045 4.604156 6.387959 5.661324 0.000000 2.721538 3.578634 2.800317 3.069121 2.195827 3.064804 4.436136 4.654546 4.402163 4.313024 1.104025 3.515701 6.192181 3.919010 5.290051 3.853072 2.493378 3.539286 2.484895 5.001427 5.149465 4.323163 4.949547 5.147843 5.078277 0.000000 2.613280 4.029636 3.539023 4.095680 2.175326 4.161684 5.597811 6.062824 5.639831 4.772919 1.104389 2.816015 7.599712 4.568714 5.263557 4.315662 3.852970 4.308640 3.896804 6.214825 6.074179 5.927422 6.278961 6.151780 5.744167 1.785703 0.000000 3.417837 4.467008 2.974947 3.989141 2.194171 2.968775 5.265609 5.306096 4.517273 5.545136 1.105831 2.792477 6.797929 5.486014 6.323473 3.769487 3.811278 2.828016 2.689294 6.083177 5.731684 5.211261 4.961105 5.047981 6.317023 1.797136 1.790534 0.000000 3.447560 4.288870 2.848909 4.246742 2.193965 3.410864 5.292841 5.637801 4.660339 5.667565 2.885923 1.107214 6.925056 6.293840 6.067500 2.764937 4.754372 2.948839 3.990790 6.272801 5.217394 6.060104 5.357866 4.577414 6.341736 3.872370 3.299466 2.686028 0.000000 2.755765 4.021748 3.534198 4.495964 2.189800 4.527027 5.808268 6.496220 5.852863 5.101633 2.749590 1.104510 7.879923 5.635499 5.151251 3.626750 4.887538 4.379788 4.883637 6.597467 5.808563 6.796483 6.665149 5.897129 5.985767 3.787011 2.563494 3.035634 1.792773 0.000000 2.669089 3.262004 2.804056 3.762141 2.176787 4.001107 4.756100 5.560756 4.976245 4.557747 3.499083 1.103615 6.763703 5.511196 4.672321 2.380695 4.520649 3.956669 4.702032 5.599727 4.474608 6.116339 5.916221 4.759284 5.194225 4.347216 3.770183 3.834884 1.796693 1.789861 0.000000 7.015031 6.029965 5.014827 4.717834 6.529684 4.270825 3.527131 2.201475 2.801734 6.751813 7.057585 7.488578 1.106150 7.112225 8.138514 5.110526 4.881241 4.933636 4.514266 3.799038 3.824117 2.520214 2.576681 3.083711 6.272093 6.629332 8.116948 7.130782 7.425428 8.518151 7.491009 0.000000 6.424618 5.255828 4.542474 4.227985 6.082113 4.263964 2.832059 2.195550 2.831558 6.035751 6.972163 6.839578 1.107012 6.763152 7.236212 4.293066 4.771951 4.915419 4.858349 3.181768 2.616394 3.097029 3.179084 2.573451 5.463416 6.737344 7.976701 7.167244 6.872838 7.901236 6.593007 1.787335 0.000000 6.549447 5.301728 5.021167 4.226543 6.457578 4.786317 2.799497 2.202117 3.527393 5.701189 7.137838 7.520068 1.106108 6.114343 7.052661 5.102583 4.426836 5.676127 5.030624 2.577147 3.120854 2.521224 3.796727 3.787506 5.011370 6.644514 8.095768 7.478240 7.712884 8.495329 7.389105 1.787881 1.787178 0.000000 3.923218 3.515253 5.409159 4.130450 5.205536 6.436077 4.834870 5.984146 6.907945 2.185942 5.472322 6.393048 7.006202 1.105249 2.752153 5.985780 3.753762 7.378285 6.231028 4.339445 5.447211 5.706578 7.747574 7.456274 2.550040 4.938959 5.502642 6.536633 7.333127 6.559029 6.448171 7.865605 7.502617 6.703856 0.000000 2.588998 2.853234 4.324038 3.417468 3.766230 5.351014 4.604262 5.617478 6.173577 2.189785 3.803325 4.973006 6.919597 1.103043 2.852115 5.050783 2.945350 6.160475 5.080124 4.514902 5.255535 5.335557 7.000442 6.766567 3.097119 3.349650 3.729294 4.886150 5.884595 5.036350 5.249645 7.699585 7.418319 6.893398 1.793340 0.000000 3.402817 2.909178 4.188896 2.870239 4.282120 4.940739 3.581187 4.457242 5.365492 2.220309 4.427105 5.698295 5.587827 1.105354 3.529460 4.939950 2.193652 5.943853 4.620770 3.213749 4.436513 4.034153 6.110097 6.056902 2.514185 3.699925 4.756456 5.378864 6.465234 6.068728 5.902907 6.341300 6.220908 5.395798 1.783358 1.792607 0.000000 3.277196 2.647683 4.814182 4.081525 4.572227 6.303321 4.670803 6.198105 6.732234 2.184458 5.710262 4.942512 7.100621 3.515339 1.103711 4.673717 4.675186 6.969953 6.716811 4.622036 4.474771 6.586279 7.820692 6.717723 2.499258 5.859841 5.761198 6.670482 5.963211 5.159457 4.372193 8.150222 7.038509 7.075635 3.772830 3.849250 4.375407 0.000000 3.945040 3.436093 5.751783 4.714120 5.424226 7.136052 5.343368 6.824051 7.589836 2.192360 6.209379 6.101288 7.739957 2.808771 1.105367 5.901518 4.930699 7.933276 7.300212 4.998867 5.456233 6.951938 8.612273 7.793484 2.514195 6.107347 6.134166 7.278625 7.161935 6.189220 5.771174 8.762514 7.887307 7.521273 2.546309 3.227290 3.799216 1.797411 0.000000 2.608224 2.779163 4.813570 4.179136 4.092323 6.265779 5.226202 6.613933 7.032910 2.183282 4.839760 4.590137 7.775454 2.814294 1.103341 5.008406 4.429734 6.899030 6.441636 5.240770 5.343084 6.764853 8.060061 7.233529 3.086261 4.966490 4.613931 5.888210 5.687898 4.509813 4.376265 8.735344 7.913382 7.803222 3.094208 2.663504 3.855736 1.786515 1.795518 0.000000 C13H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,13,11,12,9,6,7,10,8,3,4,5,2,1/E:(1,2)(4,5)/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1s3;s3;s4;s7;s6s8;s2;s5;s5;s8;s10;s10;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7343300 0.4742332 0.3370177 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= 9870 NPrTT= 48595 LenC2= 9332 LenP2D= 30728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.19D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.051975244086 -639.170510094711 -0.118534850624 -639.423915532676 -0.253405437965 -639.425651987027 -0.001736454351 -639.441667159932 -0.016015172906 -639.442425329494 -0.000758169561 -639.442451968437 -0.000026638944 -639.442456317581 -0.000004349144 -639.442553238991 -0.000096921409 -639.442553662497 -0.000000423507 -639.442553635508 0.000000026989 -639.442553692079 -0.000000056571 -639.442553696627 -0.000000004548 -639.442553696875 -0.000000000248 -639.442553696908 -0.000000000032 -639.442553696887 0.000000000020 -639.442553697 16 6.360152079504e+02 -3.752777110552e+03 1.344297256168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 939524096 MDV= 737367677 LenX= 737367677 LenY= 737327236 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086760. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 1.43D+02 2.13D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 2.99D+01 1.18D+00. 120 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 3.17D-02 1.26D-02. 120 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 7.01D-06 1.50D-04. 47 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 4.16D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 2.25D-14 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.469 0.078 158.354 -0.080 0.310 124.625 238.962 1.481 247.711 0.949 2.041 217.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2956.800S 2018-04-13T01:12:38.000+02:00 -18.75582 -14.01814 -9.94709 -9.92129 -9.91795 -9.90330 -9.89557 -9.89399 -9.89234 -9.89171 -9.88228 -9.87878 -9.87507 -9.87279 -9.86686 -0.92877 -0.78131 -0.75871 -0.70671 -0.69012 -0.67011 -0.62855 -0.61558 -0.60713 -0.60406 -0.55319 -0.52686 -0.50580 -0.49550 -0.47466 -0.43220 -0.41941 -0.40890 -0.39839 -0.38824 -0.38299 -0.37714 -0.37147 -0.35647 -0.35593 -0.34823 -0.33862 -0.33561 -0.32781 -0.32556 -0.32137 -0.30749 -0.30647 -0.30113 -0.29734 -0.29217 -0.28473 -0.28210 -0.27732 -0.26780 -0.25669 -0.25290 -0.22627 -0.14644 0.01242 0.07245 0.07802 0.08102 0.09402 0.10429 0.10586 0.11319 0.11804 0.12424 0.12615 0.13024 0.13380 0.13989 0.14227 0.14891 0.15438 0.15921 0.16535 0.16769 0.16958 0.17432 0.17842 0.18314 0.18499 0.18544 0.19585 0.19702 0.20121 0.20494 0.20975 0.21443 0.22040 0.22676 0.23348 0.23499 0.24228 0.24704 0.25213 0.25746 0.26548 0.27467 0.29286 0.29499 0.30096 0.30957 0.31451 0.31987 0.33165 0.33995 0.34133 0.34153 0.35823 0.36859 0.37345 0.38054 0.39108 0.39723 0.40107 0.41225 0.42539 0.43645 0.44337 0.44778 0.45732 0.46949 0.47876 0.49811 0.51151 0.52094 0.53034 0.53529 0.55034 0.57395 0.58724 0.64923 0.66780 0.67845 0.72025 0.72778 0.77615 0.80130 0.81328 0.83052 0.85309 0.87701 0.90935 0.92465 0.93625 0.96096 0.97503 0.98287 0.99666 1.01171 1.02130 1.02943 1.03991 1.05676 1.06595 1.07239 1.08128 1.09242 1.10305 1.11785 1.12320 1.13997 1.14580 1.15640 1.16687 1.17736 1.18404 1.19858 1.21900 1.22831 1.23659 1.26278 1.27700 1.28876 1.31658 1.35322 1.36709 1.45067 1.49101 1.51394 1.63878 1.84601 22.45213 22.53855 22.55398 22.60984 22.61563 22.64376 22.65474 22.66112 22.66719 22.67343 22.69147 22.71447 22.73478 31.56291 41.57895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N 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 H H H H H -0.295211 -0.059548 -0.138966 -0.089380 0.337739 -0.492401 -0.506840 0.024220 -0.441496 -0.044647 -0.733172 -0.743263 -0.752556 -0.714646 -0.709167 0.227840 0.212977 0.203551 0.210310 0.203358 0.214471 0.199966 0.201366 0.192815 0.208964 0.222885 0.229925 0.206275 0.200583 0.222323 0.238268 0.214074 0.212729 0.215534 0.209704 0.245822 0.207623 0.226807 0.193210 0.237952 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 N C C C C C C C C C C C C C -0.295211 -0.059548 0.088874 0.123597 0.337739 -0.078540 -0.089011 0.224186 -0.047315 0.164317 -0.074087 -0.082089 -0.110219 -0.051497 -0.051197 0.00000 -8.43013582e-01 -1.69635605e-02 3.60284293e-01 1.63469092e+02 7.76139940e-02 1.58353603e+02 -8.02284410e-02 3.09676190e-01 1.24624505e+02 -9.0888 0.0002 0.0007 0.0011 6.1642 19.1422 44.9353 70.6200 80.6670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6930 70.5807 80.5835 111.9875 135.0982 173.1496 184.7429 199.1663 205.9212 212.6599 223.2466 238.1036 253.4075 279.1494 281.1638 291.4782 330.5629 361.8695 377.3387 415.2594 427.6834 439.6198 479.7127 487.2493 520.1720 540.1666 571.4184 591.4260 757.2459 770.3386 781.8758 816.9945 828.8889 844.4761 894.1840 900.9939 914.3838 915.8431 920.0458 935.7280 938.1972 962.5985 992.5185 995.9988 1016.4575 1054.4928 1074.4118 1096.5564 1108.1134 1120.3520 1122.9217 1134.8772 1137.9886 1161.0681 1179.3394 1187.7530 1193.3094 1225.9565 1243.2025 1262.2667 1269.4860 1279.9141 1297.8391 1306.4083 1311.6505 1323.3567 1330.3429 1333.3402 1351.4705 1354.1897 1358.6438 1367.0720 1373.0807 1387.2179 1389.2275 1390.9094 1451.6716 1457.0621 1459.4380 1463.6930 1467.6240 1469.7413 1470.7393 1473.9782 1474.9220 1476.1014 1478.6868 1482.8710 1493.5363 2894.6070 2943.8409 2962.0866 2967.1912 2969.7537 2971.0746 2974.8315 2975.5238 2978.4307 2983.2649 2984.9885 2991.2086 3023.9117 3033.8348 3040.4139 3063.2841 3065.8393 3069.9722 3071.3865 3079.6865 3087.2520 3088.1765 3094.2661 3099.0338 3103.4691 3.2494 2.6763 2.9032 2.7065 2.9828 1.1468 1.6597 2.2323 1.2926 1.1040 1.1952 1.8577 1.2187 2.4908 2.1982 2.6856 2.4190 2.8631 2.7888 2.5391 2.1202 3.1134 3.1012 3.0086 2.9645 3.2667 3.6436 2.6397 3.8230 3.5514 2.3617 3.6126 2.5519 2.0475 1.8343 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