Gaussian 09 GINC-KIMIK2019 CBGUSER 000186313 EM64L-G09RevD.01 9-Oct-2017 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 318.2182999999998 0 1 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2567.inp" -scrdir="/scratch/" chk=000186313.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 000186313 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 19 21 5 5 9 7 8 9 26 10 12 11 13 27 28 14 29 15 30 16 31 17 32 18 33 19 34 18 35 19 36 22 37 38 23 39 40 24 41 42 25 43 44 45 46 47 48 49 50 1.3721 1.4632 1.3718 1.4636 1.2176 1.217 1.512 1.5143 1.5136 1.5452 1.1309 1.4116 1.3975 1.4117 1.3981 1.1142 1.1149 1.3863 1.0943 1.3867 1.0917 1.3999 1.0909 1.4001 1.0899 1.4134 1.0879 1.4133 1.0881 1.3993 1.0838 1.3992 1.0841 1.5283 1.1023 1.1023 1.5282 1.1022 1.1023 1.5233 1.1097 1.1098 1.5232 1.1097 1.1097 1.0965 1.0965 1.0975 1.0965 1.0965 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 18 19 3 3 4 7 7 7 8 8 9 6 6 10 6 6 11 5 5 5 6 6 27 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 1 22 22 37 2 2 2 23 23 39 20 20 20 24 24 41 21 21 21 25 25 43 22 22 22 45 45 46 23 23 23 48 48 49 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 21 4 9 9 8 9 26 9 26 26 10 12 12 11 13 13 6 27 28 27 28 28 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 14 16 16 15 17 17 22 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 118.292 118.3049 125.3186 118.4397 116.2296 112.5685 110.2819 108.0787 111.2499 107.5156 106.8921 118.521 122.1593 119.3193 118.1703 122.65 119.1754 112.1963 108.4657 107.743 111.1611 110.3744 106.6828 120.8417 119.6285 119.528 120.898 119.6696 119.4318 121.0639 120.2238 118.7104 121.1408 120.4938 118.365 118.735 121.8447 119.4203 118.7956 121.854 119.3504 118.5357 119.7011 121.7627 118.5713 119.7092 121.7194 112.8184 125.6773 121.5043 112.8487 125.7366 121.4147 102.614 108.6318 108.6267 112.8654 112.881 110.763 102.6006 108.6187 108.6405 112.8727 112.867 110.7801 110.987 109.53 109.5174 110.7387 110.7355 105.1673 110.9669 109.5448 109.5428 110.7287 110.7222 105.1728 111.9211 111.9262 110.8326 107.6652 107.1137 107.1241 111.9524 111.9461 110.832 107.6614 107.0975 107.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 21 21 19 19 19 3 3 3 4 4 4 8 8 9 9 26 26 7 7 9 9 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 20 20 20 19 19 21 21 21 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 14 16 22 37 38 15 17 23 39 40 6 27 28 6 27 28 10 12 10 12 10 12 11 13 11 13 11 13 5 27 28 5 27 28 5 27 28 14 29 14 29 16 31 16 31 15 30 15 30 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 24 41 42 24 41 42 24 41 42 25 43 44 25 43 44 25 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 179.946 -0.0556 -179.9331 -60.2206 60.3387 -179.876 0.1791 179.805 -60.4868 60.0935 29.2349 152.4166 -92.457 -151.9651 -28.7834 86.343 145.0552 -35.1891 -90.0531 89.7026 26.4662 -153.778 -90.1129 89.1298 145.527 -35.2303 28.8056 -151.9517 74.664 -46.9883 -165.1613 -159.6943 78.6534 -39.5196 -42.5925 -164.2448 77.5822 179.7425 0.2341 -0.0203 -179.5287 -179.7342 0.7732 0.0196 -179.4729 179.872 0.1612 0.6023 -179.1085 179.9897 -0.2675 -0.7749 178.9679 0.0652 -179.8539 179.574 -0.3451 -0.0786 179.9988 179.6328 -0.2898 -0.0642 -179.8233 179.4358 -0.3232 0.4155 -179.7097 -179.3326 0.5422 179.8862 -0.1123 -0.1927 179.8088 179.7623 -0.2901 -0.3131 179.6344 -179.887 0.1113 -0.1331 179.8651 -179.9347 0.1248 0.1931 -179.7473 179.9291 -57.4903 57.361 63.2061 -174.2132 -59.3619 -63.3468 59.2339 174.0852 179.9642 57.3995 -57.4807 63.2611 -59.3036 -174.1838 -63.3096 174.1257 59.2455 -60.5027 60.4679 179.9909 177.6196 -61.4098 58.1132 61.3569 -177.6725 -58.1496 -60.5025 60.4997 179.9912 61.3734 -177.6244 -58.1329 177.6287 -61.3692 58.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 15298 LenP2D= 46438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.18D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00142 0.00389 0.00393 0.00456 0.00458 0.00461 0.00609 0.00837 0.00870 0.01433 0.01485 0.01766 0.01933 0.01989 0.02017 0.02022 0.02046 0.02063 0.02073 0.02093 0.02094 0.02095 0.02100 0.02101 0.02102 0.02109 0.02137 0.02159 0.02162 0.03671 0.03684 0.04070 0.04382 0.04748 0.04901 0.04962 0.05345 0.05367 0.05504 0.05510 0.05547 0.05600 0.05601 0.05642 0.05738 0.06232 0.06721 0.08182 0.08197 0.08758 0.11023 0.11083 0.12073 0.12086 0.12670 0.13496 0.13544 0.15649 0.15910 0.15975 0.15988 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16010 0.16022 0.16060 0.16107 0.17338 0.19507 0.21290 0.21723 0.21881 0.21973 0.22014 0.22129 0.22779 0.22897 0.22973 0.23844 0.24008 0.24099 0.24834 0.24942 0.24995 0.25802 0.26531 0.27005 0.28386 0.29585 0.29662 0.29901 0.30062 0.30357 0.30663 0.31324 0.31908 0.32059 0.32152 0.32563 0.32627 0.32630 0.32635 0.33056 0.33432 0.33433 0.33437 0.33659 0.33953 0.33987 0.34069 0.34073 0.34074 0.34120 0.34429 0.34621 0.34710 0.34871 0.34991 0.35043 0.35446 0.35550 0.36665 0.38445 0.40879 0.40981 0.41391 0.41893 0.43869 0.44301 0.45026 0.45196 0.45592 0.45934 0.47271 0.48534 0.51037 0.52243 0.68763 0.93625 RFO step: Lambda=-1.75279122D-08. 1 2 0.00097916 0.00000070 0.00000042 0.00000001 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A83 A84 A85 A86 A87 A88 A89 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 2.64994 2.78736 2.64888 2.78815 2.43309 2.42745 2.88689 2.90619 2.89760 2.92847 2.09225 2.68502 2.67397 2.68798 2.67292 2.07928 2.08960 2.65816 2.07155 2.65256 2.07223 2.66836 2.07193 2.67556 2.07174 2.67738 2.06769 2.68160 2.06779 2.67999 2.06728 2.67478 2.06720 2.89228 2.09865 2.09887 2.89230 2.09884 2.09871 2.91841 2.08974 2.08967 2.91825 2.08973 2.08977 2.09063 2.09068 2.08657 2.09054 2.09064 2.08647 2.05920 2.05857 2.17757 2.05647 2.04879 1.97106 1.93926 1.87812 1.93859 1.88420 1.84632 2.09888 2.12059 2.06344 2.06776 2.15995 2.05512 1.95038 1.83383 1.83817 1.97900 1.93386 1.92115 2.11390 2.08633 2.08294 2.12097 2.08088 2.08133 2.11934 2.08779 2.07580 2.12270 2.10394 2.05654 2.09331 2.11860 2.07127 2.09295 2.11971 2.07053 2.08539 2.08436 2.11340 2.08614 2.08283 2.11421 2.01713 2.17508 2.09096 2.01539 2.17932 2.08847 1.86922 1.91337 1.91352 1.93617 1.93586 1.89560 1.86957 1.91279 1.91223 1.93659 1.93682 1.89570 1.94808 1.89889 1.89864 1.92527 1.92526 1.86552 1.94835 1.89881 1.89874 1.92544 1.92499 1.86532 1.94433 1.94438 1.93206 1.88212 1.87894 1.87921 1.94505 1.94430 1.93160 1.88218 1.87883 1.87905 3.13417 -0.01381 -3.13106 -1.02904 1.05039 -3.14064 -0.00031 -3.13956 -1.03715 1.04126 0.76210 2.91529 -1.33892 -2.40666 -0.25347 1.77551 2.42106 -0.74615 -1.67030 1.44568 0.34334 -2.82388 -1.33157 1.78057 2.75942 -0.41161 0.74263 -2.42840 1.16299 -0.90565 -3.07609 -2.91037 1.30417 -0.86626 -0.87026 -2.93890 1.17385 3.11233 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0.00002 0.00001 0.00002 0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00013 0.00002 -0.00012 -0.00015 0.00004 0.00011 0.00003 0.00004 -0.00007 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00005 0.00001 -0.00006 -0.00007 0.00004 -0.00003 0.00008 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00006 0.00004 0.00003 -0.00004 -0.00003 -0.00005 0.00007 0.00002 0.00004 -0.00005 -0.00004 -0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00030 0.00033 -0.00027 -0.00026 -0.00028 0.00082 0.00091 -0.00035 -0.00035 -0.00037 0.00007 0.00009 0.00007 0.00015 0.00018 0.00016 -0.00037 -0.00038 -0.00029 -0.00030 -0.00028 -0.00028 0.00083 0.00084 0.00077 0.00078 0.00073 0.00075 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 -0.00007 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00007 -0.00002 0.00008 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 -0.00007 0.00002 -0.00004 0.00005 0.00017 0.00015 0.00017 0.00011 0.00009 0.00012 0.00022 0.00020 0.00023 0.00012 0.00014 0.00009 0.00008 0.00010 0.00006 0.00019 0.00021 0.00016 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 2.64996 2.78723 2.64891 2.78802 2.43294 2.42750 2.88700 2.90622 2.89763 2.92840 2.09225 2.68502 2.67397 2.68795 2.67295 2.07928 2.08960 2.65818 2.07155 2.65259 2.07223 2.66837 2.07193 2.67554 2.07174 2.67738 2.06769 2.68157 2.06779 2.67998 2.06728 2.67479 2.06720 2.89231 2.09867 2.09889 2.89232 2.09885 2.09873 2.91842 2.08974 2.08967 2.91828 2.08973 2.08977 2.09063 2.09068 2.08657 2.09054 2.09063 2.08646 2.05923 2.05862 2.17762 2.05648 2.04873 1.97099 1.93930 1.87810 1.93867 1.88417 1.84633 2.09890 2.12056 2.06345 2.06776 2.15994 2.05512 1.95034 1.83381 1.83814 1.97905 1.93389 1.92116 2.11390 2.08633 2.08293 2.12097 2.08091 2.08130 2.11933 2.08778 2.07581 2.12270 2.10392 2.05657 2.09329 2.11861 2.07129 2.09294 2.11968 2.07057 2.08538 2.08437 2.11339 2.08613 2.08286 2.11419 2.01713 2.17505 2.09099 2.01542 2.17928 2.08849 1.86928 1.91341 1.91355 1.93613 1.93583 1.89555 1.86964 1.91280 1.91227 1.93654 1.93679 1.89566 1.94806 1.89891 1.89867 1.92526 1.92525 1.86552 1.94831 1.89885 1.89877 1.92543 1.92498 1.86532 1.94432 1.94436 1.93205 1.88213 1.87895 1.87921 1.94504 1.94427 1.93160 1.88220 1.87884 1.87906 3.13447 -0.01348 -3.13133 -1.02930 1.05011 -3.13981 0.00060 -3.13990 -1.03751 1.04089 0.76216 2.91538 -1.33885 -2.40651 -0.25329 1.77567 2.42069 -0.74653 -1.67059 1.44538 0.34306 -2.82416 -1.33074 1.78141 2.76020 -0.41083 0.74337 -2.42766 1.16297 -0.90565 -3.07616 -2.91040 1.30416 -0.86634 -0.87027 -2.93889 1.17379 3.11235 -0.02306 -0.00444 -3.13985 -3.10892 0.05776 0.00755 -3.10896 3.11987 -0.01735 0.00593 -3.13129 -3.11903 0.02407 -0.00667 3.13643 -0.00247 -3.14097 3.13295 -0.00555 -0.00278 3.13660 3.13444 -0.00937 -0.00369 -3.13626 3.11298 -0.01959 0.00426 -3.13660 -3.13880 0.00352 -3.14119 0.00644 -0.00261 -3.13817 3.14065 0.00017 0.00121 -3.13927 -3.13838 -0.00340 -0.00597 3.12901 -3.14125 -0.00088 -0.00040 3.13997 -3.13923 -1.01069 1.01560 1.05646 -3.09819 -1.07190 -1.05173 1.07681 3.10310 -3.14105 1.01326 -1.01281 1.05491 -1.07395 -3.10003 -1.05434 3.09998 1.07390 -1.04993 1.05259 -3.14008 3.11999 -1.06068 1.02983 1.06304 -3.11763 -1.02712 -1.05755 1.04549 3.13545 1.05594 -3.12422 -1.03425 3.11258 -1.06758 1.02239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000007 0.004419 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.285642e-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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 19 21 5 5 9 7 8 9 26 10 12 11 13 27 28 14 29 15 30 16 31 17 32 18 33 19 34 18 35 19 36 22 37 38 23 39 40 24 41 42 25 43 44 45 46 47 48 49 50 1.4023 1.475 1.4017 1.4754 1.2875 1.2846 1.5277 1.5379 1.5333 1.5497 1.1072 1.4209 1.415 1.4224 1.4144 1.1003 1.1058 1.4066 1.0962 1.4037 1.0966 1.412 1.0964 1.4158 1.0963 1.4168 1.0942 1.419 1.0942 1.4182 1.094 1.4154 1.0939 1.5305 1.1106 1.1107 1.5305 1.1107 1.1106 1.5444 1.1058 1.1058 1.5443 1.1058 1.1059 1.1063 1.1063 1.1042 1.1063 1.1063 1.1041 -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 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 A83 A84 A85 A86 A87 A88 A89 18 19 3 3 4 7 7 7 8 8 9 6 6 10 6 6 11 5 5 5 6 6 27 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 1 22 22 37 2 2 2 23 23 39 20 20 20 24 24 41 21 21 21 25 25 43 22 22 22 45 45 46 23 23 23 48 48 49 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 21 4 9 9 8 9 26 9 26 26 10 12 12 11 13 13 6 27 28 27 28 28 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 14 16 16 15 17 17 22 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.9834 117.9475 124.7656 117.8271 117.387 112.9337 111.1116 107.6086 111.0731 107.9564 105.7863 120.2571 121.5006 118.2266 118.4741 123.7558 117.7496 111.7484 105.0707 105.3195 113.3885 110.802 110.0739 121.1176 119.5378 119.3437 121.5227 119.2257 119.2511 121.429 119.6214 118.9344 121.6218 120.547 117.8311 119.9377 121.3869 118.6753 119.917 121.4503 118.6326 119.4842 119.4251 121.0887 119.527 119.3374 121.1355 115.5729 124.6229 119.8032 115.4733 124.8659 119.6608 107.0986 109.6283 109.6367 110.9346 110.9165 108.6098 107.1186 109.5946 109.5626 110.9586 110.9719 108.6158 111.6168 108.7986 108.7838 110.31 110.3094 106.8866 111.6322 108.7938 108.7897 110.3197 110.2938 106.8749 111.4019 111.4048 110.6987 107.8373 107.6556 107.6705 111.4434 111.4 110.6727 107.841 107.649 107.6618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 21 21 19 19 19 3 3 3 4 4 4 8 8 9 9 26 26 7 7 9 9 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 20 20 20 41 41 41 42 42 42 21 21 21 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 18 18 20 20 20 19 19 21 21 21 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 16 22 37 38 15 17 23 39 40 6 27 28 6 27 28 10 12 10 12 10 12 11 13 11 13 11 13 5 27 28 5 27 28 5 27 28 14 29 14 29 16 31 16 31 15 30 15 30 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 24 41 42 24 41 42 24 41 42 25 43 44 25 43 44 25 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 179.5749 -0.7912 -179.3967 -58.9594 60.183 -179.9452 -0.018 -179.8834 -59.4245 59.6598 43.665 167.034 -76.7143 -137.8916 -14.5227 101.7291 138.7168 -42.7513 -95.7009 82.8311 19.6717 -161.7964 -76.2936 102.0193 158.1034 -23.5838 42.5498 -139.1373 66.6343 -51.8901 -176.2468 -166.7522 74.7234 -49.6333 -49.8623 -168.3867 67.2566 178.3233 -1.3219 -0.2561 -179.9013 -178.1267 3.3117 0.4342 -178.1275 178.755 -0.995 0.34 -179.41 -178.7071 1.3824 -0.3829 179.7066 -0.1407 -179.9641 179.5052 -0.3182 -0.1596 179.714 179.5903 -0.5361 -0.2127 -179.6959 178.3586 -1.1246 0.2452 -179.7114 -179.8419 0.2015 -179.9789 0.3683 -0.1507 -179.8034 179.9418 0.0105 0.0647 -179.8666 -179.8137 -0.1943 -0.3393 179.2801 -179.9761 -0.0517 -0.0203 179.9041 -179.8741 -57.9169 58.1795 60.5241 -177.5187 -61.4223 -60.2723 61.6848 177.7813 -179.9758 58.0479 -58.0351 60.4373 -61.5389 -177.6219 -60.4202 177.6036 61.5206 -60.1595 60.3055 -179.9167 178.7587 -60.7763 59.0016 60.9032 -178.6319 -58.854 -60.5943 59.9004 179.6468 60.4985 -179.0068 -59.2604 178.3359 -61.1693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.550267 0.000000 6.567899 8.153888 0.000000 6.874473 8.748478 2.162614 0.000000 6.490204 7.856201 1.217593 1.216985 0.000000 5.667571 5.668746 2.771097 3.596121 2.537577 0.000000 4.155823 6.402900 3.350822 4.004854 3.146824 1.514314 0.000000 6.454004 4.158335 4.138833 4.827825 3.841413 1.513552 2.518584 0.000000 6.367024 6.450680 2.349960 2.322467 1.512034 1.545228 2.510601 2.524656 0.000000 3.601998 7.625013 3.162796 4.136363 3.333604 2.515349 1.411574 3.741922 3.326007 0.000000 6.964237 3.602717 4.881857 5.978787 4.879214 2.510196 3.336916 1.411680 3.753082 4.315415 0.000000 3.704462 6.224668 4.646046 4.876763 4.225134 2.549316 1.397500 2.951372 3.359769 2.424354 3.794060 0.000000 7.048062 3.704977 5.041479 5.197571 4.447406 2.555193 3.377604 1.398144 2.947412 4.747373 2.423217 3.349092 0.000000 2.320454 8.530487 4.358561 5.078495 4.486945 3.801378 2.433285 4.885889 4.544705 1.386315 5.403591 2.806757 5.770456 0.000000 7.950349 2.320515 6.204375 7.178885 6.130325 3.798315 4.567715 2.434363 4.891237 5.619084 1.386669 4.746161 2.805524 6.613491 0.000000 2.465801 7.300071 5.551843 5.713517 5.201485 3.836210 2.435485 4.315575 4.581396 2.811223 5.003453 1.399881 4.685618 2.454160 5.891513 0.000000 8.036788 2.466116 6.343753 6.546336 5.800197 3.840629 4.610703 2.437123 4.308446 5.973927 2.810605 4.406657 1.400059 6.932767 2.452863 5.632653 0.000000 1.372071 8.371621 5.416559 5.785468 5.292741 4.303478 2.789631 5.101036 5.048747 2.409079 5.678146 2.406092 5.728119 1.413419 6.716376 1.399314 6.771507 0.000000 8.434926 1.371800 6.823250 7.408924 6.506322 4.305315 5.080593 2.792470 5.099705 6.324609 2.410012 4.991974 2.406595 7.284726 1.413274 6.159584 1.399205 7.197746 0.000000 1.463242 9.833788 7.790824 7.885425 7.568392 6.592363 5.096168 7.163704 7.265725 4.839109 7.689051 4.283134 7.541064 3.680517 8.507710 2.885698 8.383726 2.434500 8.823525 0.000000 10.349663 1.463595 9.080973 9.383282 8.623420 6.596355 7.306688 5.099408 7.155442 8.619711 4.840288 6.961739 4.284660 9.486812 3.680908 8.000825 2.887053 9.195656 2.434739 10.490193 0.000000 2.335234 11.284967 8.855424 8.984783 8.726628 7.933293 6.420103 8.593265 8.588233 5.936647 9.061877 5.742780 9.038927 4.629594 9.905261 4.360928 9.895215 3.643727 10.291228 1.528251 11.969958 0.000000 11.539209 2.335239 10.404400 10.834437 10.027686 7.935633 8.631169 6.422838 8.585138 9.891969 5.937348 8.292557 5.743914 10.730729 4.629657 9.267506 4.361950 10.432815 3.643542 11.637128 1.528191 13.078213 0.000000 3.721757 11.965238 10.213309 10.203327 9.991188 9.104925 7.610761 9.622688 9.738934 7.292231 10.094401 6.747801 9.916321 6.042205 10.810243 5.349654 10.652473 4.916397 11.069921 2.514640 12.526880 1.523266 13.578824 0.000000 12.594725 3.721652 11.565886 11.789046 11.082039 9.108691 9.784806 7.613595 9.611005 11.100053 7.292900 9.339687 6.749185 11.908447 6.042158 10.275213 5.350840 11.516636 4.916157 12.579350 2.514245 14.028067 1.523215 14.419443 0.000000 6.069724 6.056383 2.347375 3.824823 2.622705 1.130862 2.152868 2.144753 2.163812 2.598952 2.590726 3.412437 3.404771 3.968288 3.957126 4.560509 4.549304 4.760559 4.748877 7.145565 7.132135 8.386187 8.371115 9.650358 9.634898 0.000000 6.122847 6.646519 3.200923 2.461659 2.143556 2.207289 2.682577 2.953441 1.114176 3.623978 4.327963 3.097438 2.953235 4.620429 5.344877 4.225924 4.306092 4.855031 5.319595 6.857908 7.174340 8.213891 8.663479 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9.022377 9.252732 8.484545 6.651635 7.582705 5.183995 6.994476 8.886511 5.100841 7.429684 4.206176 9.883998 4.076216 8.593361 2.853283 9.758816 2.755074 11.209531 1.110590 12.701125 2.189225 13.242721 2.811228 7.146523 6.995983 6.543865 9.240938 6.102992 6.548060 4.707438 10.890696 4.507729 8.704778 2.361995 11.042940 10.621120 1.804016 0.000000 2.626908 11.485620 9.295264 9.195137 9.089598 8.305328 6.773942 8.936993 9.087939 6.191467 9.050832 6.155438 9.675956 4.845465 9.866195 4.795604 10.455335 3.966505 10.543963 2.157827 12.374222 1.105843 13.393162 2.189402 14.467234 8.678882 8.879012 10.162658 6.966482 8.689572 6.902189 9.839356 4.686058 10.165191 4.637759 11.139132 3.091386 2.521084 11.853221 12.955375 0.000000 2.628851 12.039358 8.924508 8.471587 8.606531 8.286778 6.765185 9.102658 8.781521 6.183226 9.479838 6.149989 9.747934 4.839751 10.417487 4.792141 10.672985 3.962121 10.986045 2.157608 12.830862 1.105807 13.977374 2.189367 14.970594 8.727966 8.456406 9.885056 6.955932 9.208115 6.904513 9.717190 4.681308 10.877835 4.640382 11.282817 2.519315 3.091228 12.254610 13.297878 1.776548 0.000000 11.456204 2.628553 10.993593 11.396652 10.553425 8.294972 8.835626 6.776657 9.062766 10.011757 6.184854 8.456057 6.156732 10.748839 4.843020 9.311138 4.794703 10.434155 3.963803 11.476774 2.157770 12.832740 1.105840 13.191494 2.189451 8.758953 9.063419 8.871126 10.485529 6.957165 7.641757 6.893304 11.703548 4.683470 9.238006 4.643276 11.498104 10.650674 2.520670 3.091719 12.933232 13.628447 0.000000 12.234052 2.628389 10.766511 11.326832 10.418748 8.301651 9.117157 6.776856 8.961794 10.283857 6.185321 8.984971 6.158551 11.204420 4.843260 10.022274 4.796360 11.091029 3.964784 12.432535 2.157730 13.842291 1.105859 14.345424 2.189134 8.622988 9.101071 8.569241 10.596565 6.959019 8.207644 6.896069 12.138902 4.682203 10.111318 4.644854 12.443542 11.694741 3.091645 2.520659 13.935558 14.559921 1.776452 0.000000 4.158534 12.055939 10.369967 9.589947 9.794038 9.229203 7.774200 9.743236 9.663515 7.625388 10.165431 6.753654 10.077285 6.462156 10.865328 5.392113 10.789353 5.207415 11.166730 2.817210 12.618575 2.203609 13.674017 1.106316 14.476790 9.903063 9.108119 10.722438 8.583013 10.124017 7.164100 9.982673 6.653633 11.355744 4.718784 11.205889 2.630795 3.182372 11.870046 13.162814 3.116123 2.556399 13.258621 14.410508 0.000000 4.157976 11.501028 10.693750 10.239908 10.224992 9.247298 7.783130 9.589128 9.945933 7.633067 9.765366 6.760126 10.008885 6.467234 10.335949 5.396641 10.574432 5.211770 10.730888 2.818414 12.152700 2.203664 13.074082 1.106343 13.954049 9.860731 9.505741 10.981929 8.592444 9.652925 7.163509 10.104085 6.657451 10.671927 4.717869 11.062086 3.187455 2.629563 11.454325 12.816241 2.555675 3.116116 12.539906 13.776915 1.788230 0.000000 4.607144 13.029364 11.215336 10.698903 10.811261 10.178960 8.662788 10.734865 10.768725 8.286050 10.987927 7.791212 11.237397 6.985204 11.700570 6.380971 11.944361 5.891237 12.165450 3.503313 13.719948 2.193092 14.706755 1.104166 15.607245 10.716838 10.346184 11.849246 9.150394 10.790450 8.335838 11.258048 6.938816 12.065147 5.864501 12.461219 3.820818 3.819806 13.039942 14.326490 2.532653 2.531692 14.212628 15.384234 1.784405 1.784596 0.000000 12.541455 4.161482 11.849407 11.821577 11.185676 9.259522 9.866558 7.791708 9.659595 11.193663 7.631145 9.338800 6.768702 11.946651 6.468503 10.220137 5.401860 11.506353 5.212261 12.414662 2.821470 13.813872 2.204021 14.027713 1.106268 9.900120 9.436157 9.379029 11.741078 8.588275 8.349941 7.158055 12.984812 6.657509 10.011291 4.729451 12.215783 11.656932 2.635253 3.190757 14.099742 14.557100 2.554517 3.116183 13.899008 13.417980 15.083415 0.000000 13.253914 4.157128 11.629439 11.744454 11.049020 9.257807 10.113691 7.784456 9.555433 11.432280 7.625723 9.815918 6.761833 12.354078 6.463863 10.869094 5.395068 12.102282 5.207004 13.302556 2.815366 14.756450 2.203512 15.119071 1.106317 9.772054 9.463187 9.083075 11.834127 8.584659 8.866310 7.151243 13.374573 6.653494 10.820579 4.721475 13.108315 12.618348 3.181947 2.628565 15.024902 15.431751 3.116159 2.557784 15.002490 14.582790 16.193558 1.788212 0.000000 13.701963 4.607376 12.734604 12.962204 12.208792 10.190807 10.893799 8.670754 10.697597 12.156680 8.283773 10.511948 7.797875 12.970799 6.985502 11.436775 6.383677 12.644133 5.890614 13.665622 3.503160 15.050847 2.192647 15.327705 1.104111 10.683282 10.624233 10.333238 12.604233 9.147317 9.595844 8.326100 13.965332 6.937506 11.314214 5.870770 13.566460 12.870800 3.822628 3.819713 15.239084 15.821293 2.533941 2.529233 15.287370 14.681848 16.367061 1.784246 1.784431 0.000000 0.2345672 0.0868672 0.0683005 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= 279 279 279 280 280 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 15183 LenP2D= 45953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.63557773777 -1130.52461828590 0.110959451870 -1129.07899793835 1.445620347546 -1131.05943315070 -1.980435212349 -1131.03737503998 0.022058110722 -1131.00135400147 0.036021038509 -1131.18832387242 -0.186969870943 -1131.19251903618 -0.004195163762 -1131.19381257542 -0.001293539241 -1131.19396617571 -0.000153600288 -1131.19397502971 -0.000008854000 -1131.19417903861 -0.000204008906 -1131.19418135489 -0.000002316274 -1131.19417720352 0.000004151369 -1131.19418391254 -0.000006709023 -1131.19418601441 -0.000002101870 -1131.19418612980 -0.000000115391 -1131.19418613107 -0.000000001271 -1131.19418613119 -0.000000000115 -1131.19418613118 0.000000000007 -1131.19418613 20 1.127001412228e+03 -6.760461012650e+03 2.440985235243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26677811e+00 1.95981306e+00 -8.96101405e-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 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009633044 0.005500941 0.000979009 -0.009208314 0.005305941 0.001911167 0.016263560 -0.022024292 0.091562990 0.039863868 -0.042162898 -0.077745309 -0.046518542 0.051413831 -0.017428800 -0.003634323 -0.012168780 0.010613041 -0.001084397 -0.005401989 0.006326088 0.006192386 -0.007879825 0.004129292 -0.019667401 0.015622307 -0.007991825 -0.001014378 -0.008723875 0.005187083 0.004971356 -0.002047784 0.004575259 -0.005412919 0.002997324 -0.006046584 0.001901636 -0.001618793 -0.006030575 0.000126372 0.002324915 -0.001805080 0.000012551 0.000690020 -0.001196702 -0.000631471 0.002294440 -0.002534760 -0.002332275 0.001428717 -0.003872713 0.005449510 -0.010020808 0.008388416 0.002014189 -0.000302263 0.012429271 0.010678583 -0.008391832 0.010122397 -0.002671596 0.002386117 0.016654709 0.001486968 0.000882726 -0.000002942 -0.001561087 0.000856060 0.000189443 0.006705223 0.005673044 -0.000752178 -0.007842874 0.004418414 -0.000865697 0.000035580 0.005769208 -0.013398161 0.003430612 -0.007390873 0.006558988 0.006534904 -0.002401745 0.002890493 -0.000966845 -0.000263589 0.000952057 0.002077066 -0.001507940 0.002178663 -0.002776884 0.000867394 -0.000173144 0.001382657 -0.001824166 -0.003761001 0.003610952 0.000512715 0.001425306 -0.002722638 0.001476958 0.002229972 0.000515716 0.005911335 -0.003461468 -0.003472568 0.001731423 -0.005344482 0.000033875 0.003448610 -0.005271412 -0.001566320 0.005969845 -0.001483126 -0.000848376 0.003015107 -0.005540893 -0.003197666 -0.001218684 -0.005208382 -0.003241215 0.000460696 -0.002132479 -0.003511418 0.000860852 -0.001596203 0.001748407 -0.001599659 -0.003172918 0.002123059 -0.000955898 -0.003252463 -0.000855318 -0.001082616 -0.006309107 -0.004443796 0.004293285 0.001941095 0.004555433 0.001887802 0.000786481 0.003501085 0.003803928 -0.003816635 -0.001656652 -0.005196772 -0.003303924 -0.004009314 0.002381124 0.001467739 0.091562990 0.013527357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.21871736094 -1131.21875190468 -0.000034543742 -1131.21875198575 -0.000000081066 -1131.21875199328 -0.000000007535 -1131.21875203262 -0.000000039337 -1131.21875203688 -0.000000004262 -1131.21875203734 -0.000000000462 -1131.21875203745 -0.000000000108 -1131.21875203747 -0.000000000019 -1131.21875204 9 1.125675126533e+03 -6.704410071308e+03 2.413800521287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13233 0.85935 0.94428 0.90927 1.12402 1.07919 1.22659 0.33496 0.25582 0.39945 1.13233 0.85934 0.94435 0.90941 1.06205 1.22935 1.13822 0.25526 0.40576 0.32942 1.13276 0.85882 0.99027 0.93772 1.22710 1.10927 0.95082 0.42123 0.36159 0.22671 1.13278 0.85881 0.99320 0.93118 1.08909 1.17506 1.01848 0.33267 0.39669 0.26734 1.15973 0.83051 0.90539 0.60596 0.97785 0.97642 0.93474 0.20197 0.23197 0.03117 1.17426 0.81393 0.71521 0.70439 0.87712 0.87801 0.89380 0.04943 0.11169 0.17783 1.17436 0.81395 0.74814 0.41434 0.87156 0.87291 0.84698 -0.09002 -0.12666 -0.02483 1.17436 0.81393 0.74608 0.44588 0.85854 0.82152 0.91005 -0.05849 0.10323 -0.28088 1.17438 0.81401 0.74309 0.67178 0.82728 0.84472 0.94776 0.11895 0.11797 0.15217 1.17440 0.81402 0.75232 0.56106 0.88915 0.88944 0.83313 0.08768 0.20834 0.21376 1.17439 0.81402 0.75190 0.55782 0.88333 0.80478 0.92413 0.13962 0.18637 0.14888 1.17437 0.81392 0.74821 0.57895 0.90961 0.87303 0.83139 0.14364 0.09538 0.22139 1.17437 0.81395 0.74528 0.58729 0.87847 0.81524 0.92369 0.09967 0.20711 0.15990 1.17434 0.81408 0.74787 0.55952 0.91923 0.86549 0.84431 0.15893 0.10193 0.19746 1.17434 0.81407 0.74838 0.55970 0.88193 0.82655 0.91952 0.10663 0.20173 0.15041 1.17431 0.81411 0.74522 0.53776 0.88788 0.90063 0.85085 0.03989 0.19314 0.21188 1.17430 0.81409 0.74331 0.54676 0.89325 0.83443 0.91200 0.12982 0.21045 0.12444 1.17447 0.81402 0.77657 0.31254 0.79805 0.85879 0.87306 0.02275 -0.03485 0.06211 1.17446 0.81402 0.77586 0.31517 0.78177 0.79557 0.95388 0.00771 0.13327 -0.08950 1.17443 0.81416 0.74760 0.61569 0.93502 0.76839 0.87534 0.12040 0.06398 0.14042 1.17443 0.81416 0.74770 0.61601 0.84994 0.94413 0.78439 0.07692 0.15590 0.09120 1.17427 0.81424 0.72470 0.61649 0.86810 0.88359 0.91475 0.11601 0.10819 0.17396 1.17427 0.81424 0.72465 0.61693 0.86723 0.91011 0.88923 0.09543 0.17389 0.12858 1.17425 0.81441 0.72400 0.68507 0.92145 0.87902 0.90323 0.22924 0.15665 0.19122 1.17425 0.81441 0.72399 0.68524 0.89930 0.91864 0.88609 0.19196 0.21584 0.16802 0.50905 0.22360 0.50990 0.23611 0.50670 0.22957 0.51444 0.23047 0.51538 0.24371 0.51597 0.24103 0.51859 0.25422 0.51175 0.23653 0.51168 0.23677 0.51669 0.23817 0.51651 0.23672 0.51422 0.28421 0.51431 0.28546 0.51429 0.28512 0.51425 0.28419 0.51189 0.26932 0.51183 0.26819 0.51185 0.26883 0.51181 0.26849 0.51032 0.27967 0.51035 0.28017 0.51057 0.26150 0.51033 0.27986 0.51028 0.27970 0.51049 0.26072 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 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.265266 -0.265489 -0.216291 -0.195291 0.144299 -0.395674 0.499260 0.465784 -0.412126 -0.423285 -0.385245 -0.389888 -0.404970 -0.383160 -0.383270 -0.355665 -0.382860 0.342494 0.337767 -0.255436 -0.254781 -0.394300 -0.394571 -0.678536 -0.677725 0.267350 0.253992 0.263729 0.255083 0.240910 0.243002 0.227191 0.251714 0.251550 0.245135 0.246770 0.201568 0.200227 0.200591 0.201564 0.218797 0.219976 0.219323 0.219701 0.210013 0.209481 0.227929 0.209819 0.210024 0.228786 0.00000 -1.43412833e+00 1.91377708e+00 -8.43898710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6452 4.8643 -2.1450 6.4459 -132.1646 -158.2726 -145.9116 15.8868 8.4175 -6.6903 13.2850 -12.8230 -0.4620 15.8868 8.4175 -6.6903 -74.3780 85.5374 15.8047 -21.8840 102.2145 -51.6949 -6.3994 -5.7597 0.9809 -22.1773 -13669.9901 -5238.8427 -907.0843 -79.7077 56.5865 239.2309 33.4249 -98.7769 25.4449 -3118.6507 -2646.0793 -1017.0936 -103.7233 33.6251 -16.6274 0 -1131.218752 3.771E-9 1.502E-5 9.8770802,-9.5335908,-0.3434895,11.8114558,6.2582171,-4.974084 C01 [X(C20H25N1O4)] -1.4341283 1.9137771 -0.8438987 @ 0.000005937 0.000028707 -0.000024878 -0.000012208 0.000016126 -0.000037707 -0.000009932 0.000044000 -0.000060413 0.000019541 0.000002305 -0.000017811 0.000011154 -0.000058441 0.000108514 0.000005014 -0.000014469 -0.000003693 0.000002959 0.000007159 0.000006757 0.000000741 0.000006710 0.000024903 -0.000014571 0.000016708 0.000000173 -0.000005407 0.000001905 0.000003635 0.000014351 -0.000009938 -0.000008764 -0.000001929 -0.000001945 0.000001092 -0.000012322 0.000001338 -0.000009856 0.000006503 0.000007814 0.000008783 -0.000018520 0.000008697 -0.000005957 0.000007221 0.000004614 -0.000001105 0.000009614 -0.000005301 -0.000010839 -0.000010215 -0.000002694 0.000008328 0.000005796 -0.000010594 0.000019963 -0.000006300 -0.000028511 0.000028519 0.000015039 -0.000018668 0.000030426 0.000000830 0.000006742 -0.000001308 -0.000001401 -0.000004630 -0.000001587 -0.000001788 0.000006377 -0.000003838 -0.000004880 -0.000005492 -0.000014266 0.000001797 0.000003994 0.000002545 0.000004362 -0.000004363 0.000006185 0.000005341 -0.000002180 0.000007765 0.000001434 0.000003854 0.000005889 -0.000002371 0.000004865 0.000003481 0.000000714 -0.000001513 -0.000000797 0.000004447 -0.000004203 0.000003361 -0.000000340 0.000006608 0.000004560 0.000000305 0.000000898 -0.000000747 0.000000625 0.000002426 -0.000000464 -0.000001364 -0.000002644 -0.000000582 0.000000681 0.000003030 -0.000004571 -0.000004658 0.000006993 -0.000004512 -0.000000269 -0.000001987 -0.000009453 -0.000002074 -0.000006062 -0.000007451 -0.000002286 0.000005959 -0.000000645 0.000000712 0.000005954 0.000001478 -0.000003468 -0.000002915 -0.000008264 -0.000002509 -0.000001741 -0.000007029 -0.000001635 0.000000452 -0.000002826 -0.000003493 0.000003263 -0.000002389 -0.000001522 0.000003829 -0.000002259 0.000001461 -0.000007124 -0.000007903 0.000000296 -0.000009253 -0.000005441 -0.000001412 -0.000006657 -0.000009006 318.2182999999998 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000186313 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26124.inp" -scrdir="/scratch/" chk=000186313-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 000186313 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000097 0.000022 0.052414 0.016629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2033.7156820125 300 700 300 92 92 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.661280 0.000000 6.725425 8.405180 0.000000 6.620016 8.956219 2.279038 0.000000 6.468668 8.033595 1.287536 1.284553 0.000000 5.784011 5.783593 2.881468 3.613817 2.547490 0.000000 4.247290 6.504119 3.447392 3.871042 3.095805 1.537888 0.000000 6.576839 4.253597 4.269751 4.895005 3.889232 1.533341 2.560076 0.000000 6.484170 6.574538 2.414105 2.406088 1.527678 1.549681 2.546257 2.541930 0.000000 3.686512 7.680784 3.341673 4.106337 3.390217 2.566318 1.420850 3.772946 3.443260 0.000000 6.890785 3.683747 5.117291 6.119905 5.013399 2.540492 3.260446 1.422420 3.830843 4.206780 0.000000 3.761231 6.375417 4.695364 4.575520 4.083384 2.577095 1.415007 3.035078 3.339130 2.433689 3.735511 0.000000 7.355987 3.764127 5.114211 5.245747 4.458652 2.600390 3.549724 1.414446 2.937885 4.905605 2.428474 3.612088 0.000000 2.385158 8.586366 4.519707 4.954264 4.507924 3.867173 2.462358 4.939169 4.658269 1.406638 5.284064 2.817362 5.978429 0.000000 7.886219 2.385272 6.447787 7.347493 6.282190 3.848372 4.532581 2.466045 4.982140 5.535331 1.403673 4.733833 2.815441 6.510992 0.000000 2.497507 7.438761 5.606440 5.354509 5.057316 3.880774 2.465728 4.404074 4.586067 2.823711 4.921684 1.412037 4.970230 2.452745 5.846738 0.000000 8.308368 2.497335 6.456375 6.641839 5.856447 3.899334 4.757352 2.470887 4.338335 6.098568 2.819593 4.645816 1.415845 7.101179 2.450520 5.896936 0.000000 1.402287 8.484684 5.531502 5.519088 5.233571 4.385505 2.848022 5.199062 5.130676 2.444415 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4.746170 3.447945 5.051623 5.364119 3.917511 5.554692 2.169879 5.388805 3.451640 6.293481 1.093957 6.154024 2.193223 6.570888 2.597422 8.266141 4.117394 9.478369 4.785630 10.412381 5.561524 4.896497 6.345028 5.013725 5.692014 2.480015 5.417740 4.347085 6.936132 0.000000 9.028020 2.790563 7.194074 7.120135 6.473268 4.771050 5.607267 3.451332 4.953421 6.991876 3.913333 5.357927 2.172316 7.954679 3.450578 6.558941 1.093914 7.772559 2.191186 9.257734 2.602695 10.779423 4.122869 11.364465 4.792176 5.498470 4.773438 4.675656 7.453810 5.009895 4.420630 2.463700 9.004302 4.346255 6.690014 0.000000 2.123560 9.956233 7.795957 7.105012 7.209489 6.617368 5.169593 7.221487 7.050315 5.096357 7.741998 4.194274 7.631362 4.071093 8.574391 2.846461 8.482021 2.751728 8.922947 1.110558 10.601614 2.188723 11.787554 2.811235 12.681334 7.300689 6.550662 8.117542 6.096707 7.716431 4.717420 7.536887 4.505268 9.160791 2.358731 8.983373 0.000000 2.123754 9.268070 8.226683 7.968087 7.790326 6.642706 5.183139 7.009403 7.435735 5.109259 7.203121 4.203376 7.538281 4.081052 7.885309 2.853262 8.202223 2.760566 8.364086 1.110674 10.034736 2.188581 11.076726 2.808982 12.072461 7.243263 7.096858 8.459958 6.111962 7.081313 4.714157 7.696502 4.513750 8.288971 2.352653 8.799099 1.803936 0.000000 10.103544 2.123567 9.296567 9.339597 8.652158 6.643448 7.236637 5.184017 7.125599 8.565463 5.100593 6.770219 4.203701 9.356409 4.076255 7.738726 2.850677 8.993376 2.753938 10.121877 1.110656 11.574826 2.189106 11.962695 2.811190 7.312805 6.946366 6.940586 9.111720 6.101184 5.811348 4.703497 10.395803 4.509394 7.656142 2.358943 9.948082 9.440377 0.000000 10.990424 2.123112 9.022377 9.252732 8.484545 6.651635 7.582705 5.183995 6.994476 8.886511 5.100841 7.429684 4.206176 9.883998 4.076216 8.593362 2.853284 9.758816 2.755074 11.209531 1.110590 12.701126 2.189225 13.242721 2.811228 7.146523 6.995983 6.543865 9.240938 6.102992 6.548060 4.707438 10.890695 4.507729 8.704778 2.361995 11.042940 10.621120 1.804015 0.000000 2.626908 11.485620 9.295264 9.195137 9.089597 8.305328 6.773942 8.936994 9.087939 6.191467 9.050832 6.155438 9.675956 4.845465 9.866195 4.795603 10.455335 3.966505 10.543963 2.157827 12.374222 1.105843 13.393162 2.189402 14.467234 8.678882 8.879012 10.162658 6.966482 8.689572 6.902189 9.839356 4.686058 10.165191 4.637759 11.139132 3.091386 2.521084 11.853221 12.955375 0.000000 2.628851 12.039358 8.924508 8.471588 8.606531 8.286778 6.765185 9.102659 8.781521 6.183226 9.479838 6.149989 9.747934 4.839751 10.417487 4.792141 10.672986 3.962122 10.986045 2.157608 12.830863 1.105807 13.977374 2.189368 14.970594 8.727966 8.456407 9.885057 6.955932 9.208115 6.904513 9.717190 4.681309 10.877835 4.640382 11.282818 2.519316 3.091228 12.254610 13.297879 1.776548 0.000000 11.456204 2.628553 10.993593 11.396651 10.553424 8.294972 8.835626 6.776656 9.062766 10.011756 6.184854 8.456056 6.156731 10.748839 4.843020 9.311138 4.794703 10.434155 3.963803 11.476774 2.157770 12.832740 1.105840 13.191494 2.189452 8.758952 9.063419 8.871126 10.485529 6.957165 7.641757 6.893304 11.703547 4.683470 9.238006 4.643276 11.498104 10.650674 2.520670 3.091719 12.933232 13.628447 0.000000 12.234053 2.628390 10.766511 11.326832 10.418748 8.301651 9.117158 6.776857 8.961795 10.283857 6.185322 8.984971 6.158551 11.204420 4.843261 10.022274 4.796360 11.091030 3.964785 12.432536 2.157730 13.842292 1.105859 14.345425 2.189134 8.622989 9.101071 8.569242 10.596565 6.959020 8.207644 6.896069 12.138902 4.682204 10.111319 4.644854 12.443542 11.694742 3.091645 2.520659 13.935559 14.559922 1.776452 0.000000 4.158534 12.055939 10.369967 9.589947 9.794038 9.229203 7.774199 9.743236 9.663515 7.625388 10.165431 6.753654 10.077285 6.462156 10.865327 5.392113 10.789353 5.207414 11.166730 2.817209 12.618575 2.203609 13.674017 1.106316 14.476790 9.903063 9.108119 10.722438 8.583012 10.124016 7.164100 9.982673 6.653633 11.355744 4.718784 11.205889 2.630794 3.182372 11.870046 13.162813 3.116122 2.556400 13.258621 14.410508 0.000000 4.157975 11.501029 10.693749 10.239908 10.224992 9.247298 7.783130 9.589128 9.945933 7.633067 9.765367 6.760126 10.008885 6.467234 10.335949 5.396641 10.574432 5.211770 10.730889 2.818414 12.152700 2.203664 13.074082 1.106342 13.954049 9.860731 9.505741 10.981930 8.592444 9.652925 7.163509 10.104085 6.657452 10.671928 4.717869 11.062086 3.187455 2.629563 11.454326 12.816241 2.555675 3.116116 12.539907 13.776916 1.788229 0.000000 4.607143 13.029364 11.215336 10.698904 10.811261 10.178960 8.662789 10.734866 10.768726 8.286051 10.987928 7.791213 11.237397 6.985204 11.700570 6.380970 11.944361 5.891237 12.165451 3.503313 13.719948 2.193092 14.706755 1.104166 15.607245 10.716839 10.346184 11.849247 9.150394 10.790450 8.335838 11.258048 6.938816 12.065147 5.864501 12.461219 3.820818 3.819806 13.039942 14.326490 2.532653 2.531692 14.212628 15.384234 1.784405 1.784596 0.000000 12.541454 4.161481 11.849407 11.821577 11.185676 9.259521 9.866558 7.791708 9.659595 11.193663 7.631144 9.338799 6.768702 11.946651 6.468503 10.220137 5.401860 11.506353 5.212261 12.414661 2.821470 13.813871 2.204020 14.027712 1.106267 9.900119 9.436157 9.379029 11.741077 8.588275 8.349941 7.158055 12.984811 6.657508 10.011291 4.729451 12.215782 11.656932 2.635253 3.190757 14.099741 14.557100 2.554517 3.116183 13.899007 13.417980 15.083415 0.000000 13.253914 4.157128 11.629439 11.744454 11.049020 9.257807 10.113692 7.784457 9.555433 11.432280 7.625723 9.815918 6.761833 12.354078 6.463863 10.869095 5.395068 12.102283 5.207004 13.302557 2.815366 14.756450 2.203512 15.119072 1.106317 9.772054 9.463187 9.083075 11.834128 8.584659 8.866310 7.151243 13.374573 6.653494 10.820579 4.721475 13.108315 12.618348 3.181948 2.628565 15.024902 15.431752 3.116160 2.557784 15.002490 14.582791 16.193559 1.788212 0.000000 13.701963 4.607376 12.734604 12.962203 12.208792 10.190807 10.893799 8.670754 10.697597 12.156679 8.283773 10.511947 7.797875 12.970798 6.985502 11.436775 6.383677 12.644133 5.890614 13.665622 3.503159 15.050847 2.192647 15.327705 1.104111 10.683282 10.624233 10.333238 12.604233 9.147317 9.595844 8.326100 13.965331 6.937506 11.314214 5.870770 13.566460 12.870800 3.822628 3.819713 15.239084 15.821293 2.533941 2.529232 15.287369 14.681848 16.367060 1.784246 1.784431 0.000000 C20H25NO4 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 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:24,25,22,23,10,12,11,13,14,16,15,17,20,21,9,7,8,18,19,6,5,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(16,17)(18,19)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:50OOO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s8;s7;s8;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s22;s23;s6;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2345672 0.0868672 0.0683005 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= 20100 NPrTT= 102075 LenC2= 15183 LenP2D= 45953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 279 279 279 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.66227966320 -1130.49284663630 0.169433026907 -1129.12442234812 1.368424288175 -1131.06093371272 -1.936511364601 -1130.99861787296 0.062315839760 -1130.99967249053 -0.001054617568 -1131.21158140890 -0.211908918365 -1131.21698073307 -0.005399324174 -1131.21850946113 -0.001528728057 -1131.21866160319 -0.000152142065 -1131.21867511815 -0.000013514961 -1131.21868094712 -0.000005828967 -1131.21869339510 -0.000012447984 -1131.21869024671 0.000003148392 -1131.21868494960 0.000005297110 -1131.21869670591 -0.000011756311 -1131.21869934792 -0.000002642012 -1131.21869945954 -0.000000111618 -1131.21869946288 -0.000000003336 -1131.21869946305 -0.000000000171 -1131.21869946306 -0.000000000008 -1131.21869946 21 1.125675393330e+03 -6.704410567490e+03 2.413800792684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.62D+02 9.31D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 4.53D+02 6.45D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 9.61D-01 2.40D-01. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 4.53D-04 1.76D-03. 92 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 6.64D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 6.75D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.25D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.079 -11.566 226.479 -11.129 9.406 197.837 478.885 -32.795 373.552 -22.767 35.933 451.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6444.100S Mon Oct 9 18:16:25 2017 -18.80375 -18.80336 -18.79353 -18.78764 -14.20686 -9.96894 -9.96272 -9.96249 -9.95813 -9.95288 -9.93260 -9.92068 -9.91652 -9.91331 -9.91245 -9.91138 -9.90839 -9.90739 -9.90646 -9.90498 -9.90483 -9.90113 -9.90027 -9.89661 -9.89272 -1.11118 -0.96998 -0.96404 -0.95749 -0.79756 -0.77716 -0.75877 -0.72598 -0.72097 -0.69796 -0.68567 -0.67841 -0.67170 -0.63810 -0.62187 -0.60270 -0.57094 -0.55927 -0.54937 -0.54146 -0.53181 -0.52733 -0.51455 -0.48967 -0.48151 -0.47704 -0.47336 -0.45093 -0.44098 -0.43713 -0.43596 -0.43179 -0.42297 -0.40955 -0.40308 -0.39653 -0.38979 -0.38390 -0.38149 -0.37894 -0.37860 -0.37408 -0.37225 -0.35321 -0.34496 -0.33781 -0.33360 -0.32871 -0.32644 -0.32480 -0.31572 -0.31361 -0.30871 -0.30362 -0.30102 -0.29751 -0.28208 -0.27807 -0.27559 -0.27173 -0.26852 -0.25209 -0.23909 -0.23418 -0.22729 -0.19894 -0.18834 -0.12591 -0.04694 -0.03941 -0.03512 -0.02441 0.04292 0.04873 0.05192 0.07335 0.07952 0.08305 0.08425 0.08924 0.09145 0.09614 0.10660 0.10862 0.11254 0.11474 0.11774 0.12801 0.14385 0.14627 0.14677 0.14856 0.14910 0.15254 0.15292 0.15496 0.15897 0.16444 0.16754 0.17001 0.17150 0.17257 0.17459 0.18007 0.18487 0.19542 0.19565 0.19901 0.21315 0.21385 0.21532 0.21636 0.21824 0.22324 0.22933 0.23486 0.25147 0.25623 0.26303 0.26690 0.26831 0.27207 0.27297 0.27707 0.28139 0.28613 0.29391 0.29783 0.30454 0.30667 0.30825 0.31406 0.31821 0.32059 0.32599 0.32948 0.33255 0.33554 0.34606 0.34909 0.35713 0.35767 0.36319 0.36706 0.37523 0.37601 0.37939 0.39082 0.39614 0.39960 0.40641 0.40726 0.41117 0.41874 0.42623 0.43201 0.43777 0.43901 0.44509 0.45633 0.45979 0.46446 0.47123 0.47916 0.48568 0.49808 0.49980 0.51130 0.51837 0.52821 0.54460 0.55775 0.57750 0.58247 0.58955 0.60323 0.60852 0.61060 0.61390 0.62831 0.63177 0.64637 0.66326 0.66584 0.66961 0.70487 0.72286 0.72515 0.74598 0.74887 0.76162 0.78300 0.81671 0.82357 0.82638 0.83188 0.83762 0.84314 0.87293 0.87579 0.88312 0.90462 0.91665 0.92050 0.93451 0.93890 0.94420 0.94427 0.95167 0.97530 0.98411 0.98962 1.02196 1.03112 1.03428 1.03628 1.04479 1.05229 1.06254 1.07344 1.07658 1.08271 1.09048 1.09520 1.10211 1.10304 1.10897 1.11742 1.14820 1.15236 1.16179 1.17988 1.18831 1.20295 1.21823 1.23303 1.28999 1.29780 1.31183 1.35006 1.35747 1.37445 1.43205 1.44779 1.48470 1.51869 1.60676 1.71494 1.80312 1.80621 22.28162 22.36988 22.48740 22.49230 22.52583 22.55054 22.57158 22.57254 22.58101 22.58698 22.59251 22.63207 22.64653 22.64993 22.66615 22.71259 22.72385 22.73315 22.77956 22.79664 31.28517 41.45749 41.53787 41.56486 41.57041 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 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.265267 -0.265490 -0.216290 -0.195284 0.144275 -0.395697 0.499287 0.465922 -0.412105 -0.423337 -0.385254 -0.389845 -0.405034 -0.383150 -0.383252 -0.355689 -0.382884 0.342529 0.337786 -0.255453 -0.254805 -0.394333 -0.394530 -0.678505 -0.677740 0.267342 0.253985 0.263720 0.255075 0.240917 0.242994 0.227182 0.251704 0.251540 0.245133 0.246773 0.201571 0.200235 0.200592 0.201570 0.218803 0.219982 0.219313 0.219688 0.210006 0.209473 0.227926 0.209816 0.210019 0.228785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N C C C C C C C C C C C C C C C C C C C C -0.265267 -0.265490 -0.216290 -0.195284 0.144275 -0.128355 0.499287 0.465922 0.105601 -0.168262 -0.144337 -0.146851 -0.177853 -0.131446 -0.131712 -0.110556 -0.136112 0.342529 0.337786 0.146353 0.147357 0.044453 0.044471 -0.031100 -0.029119 0.00000 1.41864799e+00 -1.94722939e+00 -7.91637840e-01 3.19078696e+02 -1.15655435e+01 2.26479433e+02 -1.11293919e+01 9.40633560e+00 1.97836803e+02 -8.5388 -0.7097 -0.0007 -0.0005 0.0008 2.4274 11.4276 19.6337 23.9793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1410 19.6123 23.9369 32.4932 43.3544 49.4269 50.7198 63.6850 78.1465 80.4440 86.4367 111.9629 114.9156 137.2208 148.0980 166.2718 185.5866 190.6030 222.5866 227.2126 229.9186 263.1722 281.0687 298.5559 321.6193 350.1039 373.7968 393.1196 411.0561 413.9800 464.5216 475.8564 488.9419 510.4100 534.9015 560.4420 589.3253 596.8781 631.6163 636.3171 661.4032 713.3143 733.3997 747.4506 767.6402 767.9613 786.0313 806.6782 814.4252 817.7514 829.5248 837.6718 846.1341 878.4708 895.3570 896.0866 902.1490 902.6206 932.2029 944.4523 966.8070 967.5655 975.9014 981.7426 984.5480 1003.4083 1005.5588 1048.6735 1053.5918 1055.2947 1116.1832 1122.1865 1135.5982 1136.1505 1141.2088 1142.5496 1176.7149 1180.3114 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