Gaussian 09 GINC-KIMIK2075 CBGUSER 000219682 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11692.inp" -scrdir="/scratch/" chk=000219682.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219682 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 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 14 16 13 14 7 8 13 21 9 10 14 22 17 23 24 18 25 26 19 27 28 20 29 30 12 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3791 1.4649 1.3791 1.4649 1.2081 1.2081 1.5404 1.5404 1.5177 1.1214 1.5404 1.5404 1.5177 1.1214 1.5249 1.1083 1.1103 1.5249 1.1103 1.1083 1.5249 1.1083 1.1103 1.5249 1.1103 1.1083 1.5296 1.5253 1.1096 1.1096 1.5253 1.1096 1.1096 1.103 1.103 1.103 1.103 1.0964 1.0966 1.0973 1.0965 1.0973 1.0964 1.0964 1.0965 1.0973 1.0965 1.0973 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 13 14 7 7 7 8 8 13 9 9 9 10 10 14 5 5 5 17 17 23 5 5 5 18 18 25 6 6 6 19 19 27 6 6 6 20 20 29 12 12 12 15 15 31 11 11 11 16 16 33 1 1 3 2 2 4 1 1 1 11 11 35 2 2 2 12 12 37 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 10 10 10 48 48 49 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 8 13 21 13 21 21 10 14 22 14 22 22 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 3 5 5 4 6 6 11 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.1826 117.1825 111.5227 108.8706 109.2953 108.8706 109.2953 108.9457 111.5228 108.8705 109.2954 108.8705 109.2954 108.9457 112.1676 109.134 109.7568 109.7189 109.9808 105.885 112.1676 109.7568 109.134 109.9807 109.719 105.885 112.1676 109.134 109.7568 109.719 109.9806 105.885 112.1676 109.7568 109.1341 109.9807 109.7189 105.8849 110.6845 110.8962 110.8947 109.5037 109.5043 105.2103 110.6845 110.8947 110.8962 109.5032 109.5047 105.2103 121.1686 108.5683 130.2631 121.1687 108.5686 130.2627 103.4291 107.9813 107.9832 113.6674 113.6674 109.6432 103.429 107.9745 107.9897 113.6673 113.6677 109.6434 111.9082 111.0649 111.8301 107.411 107.2328 107.1342 111.0649 111.8301 111.9082 107.1343 107.411 107.2329 111.9082 111.0649 111.83 107.411 107.2331 107.1342 111.065 111.8301 111.9081 107.1344 107.411 107.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 10 10 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 11 35 36 4 6 12 37 38 17 23 24 17 23 24 17 23 24 18 25 26 18 25 26 18 25 26 1 3 1 3 1 3 19 27 28 19 27 28 19 27 28 20 29 30 20 29 30 20 29 30 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 -0.0013 179.9995 179.9844 -59.2585 59.2264 0.0058 -179.9955 -179.8661 59.3801 -59.1049 -171.8103 -50.0074 65.6154 68.0428 -170.1544 -54.5315 -50.8519 70.951 -173.4262 171.8103 -65.6155 50.0073 -68.0428 54.5314 170.1542 50.8519 173.4261 -70.951 -119.1128 60.888 119.1138 -60.8854 0.0005 -179.9987 -171.8106 -50.0077 65.6152 68.0426 -170.1545 -54.5316 -50.8521 70.9508 -173.4263 171.8101 -65.6156 50.0072 -68.0431 54.5312 170.154 50.8515 173.4258 -70.9514 -119.1152 60.8833 119.1114 -60.8901 -0.0019 179.9967 59.1692 179.2031 -61.1676 -62.2988 57.7351 177.3644 -178.3834 -58.3496 61.2798 -179.2034 61.1672 -59.1696 58.3493 -61.2801 178.3831 -57.7353 -177.3647 62.2985 59.1685 179.2023 -61.1684 -62.2995 57.7342 177.3635 -178.3842 -58.3505 61.2788 -179.2035 61.167 -59.1697 58.3492 -61.2804 178.383 -57.7354 -177.365 62.2984 -179.9701 58.2863 -58.2235 -58.2249 -179.9685 63.5217 58.2849 -63.4587 -179.9685 179.9909 63.1714 -63.1872 57.4306 -59.3889 174.2525 -57.4502 -174.2698 59.3716 -179.9603 -63.149 63.21 -57.4022 59.4091 -174.2319 57.4786 174.2899 -59.351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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= 16290 NPrTT= 80710 LenC2= 12297 LenP2D= 37152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.57D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00231 0.00231 0.00307 0.00375 0.00380 0.00431 0.00431 0.00437 0.00437 0.00437 0.00531 0.00532 0.00831 0.00833 0.00873 0.01968 0.01969 0.03400 0.03425 0.03425 0.03522 0.03688 0.03698 0.03916 0.04052 0.04075 0.04386 0.04561 0.04650 0.04801 0.04801 0.04805 0.04883 0.04893 0.05332 0.05347 0.05502 0.05519 0.05519 0.05520 0.05525 0.05571 0.05573 0.05573 0.05574 0.05603 0.05792 0.05816 0.08005 0.08123 0.08472 0.08489 0.08489 0.08500 0.11089 0.11148 0.12038 0.12038 0.12318 0.12318 0.12328 0.12392 0.13499 0.13505 0.14990 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16110 0.16499 0.16820 0.17096 0.17599 0.21144 0.21887 0.21918 0.21931 0.21952 0.21952 0.21992 0.22258 0.23352 0.24737 0.25000 0.25000 0.25000 0.25915 0.28477 0.28482 0.28482 0.28512 0.28941 0.29792 0.29860 0.29899 0.29899 0.29900 0.30322 0.30589 0.31412 0.31426 0.31748 0.32556 0.32567 0.32567 0.32569 0.32639 0.32639 0.32640 0.32719 0.32777 0.32777 0.32777 0.32828 0.33332 0.33349 0.33350 0.33351 0.33964 0.33983 0.33983 0.33985 0.34067 0.34067 0.34067 0.34077 0.34084 0.34084 0.34084 0.34192 0.35309 0.36356 0.41287 0.49273 0.85285 1.00875 RFO step: Lambda=-1.23728559D-08. 1 2 0.00024552 0.00000003 0.00000002 0.00000002 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 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 A90 A91 A92 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 2.64653 2.82137 2.64653 2.82137 2.36978 2.36978 2.94045 2.94044 2.87977 2.09090 2.94043 2.94045 2.87977 2.09090 2.91668 2.09335 2.09248 2.91668 2.09248 2.09335 2.91668 2.09335 2.09248 2.91668 2.09249 2.09335 2.92433 2.88926 2.09192 2.09192 2.88926 2.09192 2.09192 2.09001 2.09001 2.09002 2.09001 2.09004 2.08835 2.08935 2.08835 2.08935 2.09004 2.09004 2.08835 2.08935 2.08835 2.08935 2.09004 2.02512 2.02512 1.93947 1.91273 1.90847 1.91276 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0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00014 0.00014 0.00013 -0.00019 0.00017 -0.00006 -0.00007 -0.00006 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00005 -0.00006 -0.00005 0.00010 0.00010 0.00011 0.00008 0.00008 0.00009 0.00003 0.00002 0.00003 0.00007 0.00020 0.00003 0.00016 0.00004 0.00017 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00003 -0.00004 -0.00004 0.00010 0.00010 0.00011 0.00009 0.00008 0.00009 0.00003 0.00002 0.00003 -0.00009 0.00029 -0.00013 0.00025 -0.00012 0.00026 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 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-0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00006 0.00002 -0.00007 0.00006 0.00002 -0.00007 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00010 0.00002 0.00014 0.00014 0.00015 -0.00019 0.00017 -0.00006 -0.00007 -0.00007 -0.00015 -0.00015 -0.00015 -0.00012 -0.00012 -0.00012 -0.00001 -0.00001 -0.00001 0.00011 0.00011 0.00011 0.00008 0.00007 0.00008 -0.00001 -0.00002 -0.00001 0.00009 0.00021 0.00003 0.00016 0.00005 0.00017 -0.00013 -0.00013 -0.00013 -0.00010 -0.00011 -0.00010 0.00000 0.00000 0.00000 0.00012 0.00011 0.00012 0.00008 0.00008 0.00008 -0.00001 -0.00002 -0.00001 -0.00007 0.00030 -0.00013 0.00024 -0.00011 0.00026 0.00011 0.00013 0.00015 0.00011 0.00012 0.00014 0.00010 0.00012 0.00014 -0.00013 -0.00014 -0.00011 -0.00011 -0.00013 -0.00010 -0.00012 -0.00014 -0.00011 0.00011 0.00012 0.00014 0.00011 0.00012 0.00014 0.00010 0.00012 0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00013 -0.00010 -0.00012 -0.00014 -0.00011 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00004 2.64649 2.82140 2.64649 2.82140 2.36980 2.36980 2.94041 2.94040 2.87988 2.09091 2.94040 2.94041 2.87988 2.09091 2.91667 2.09336 2.09248 2.91667 2.09248 2.09335 2.91667 2.09335 2.09248 2.91667 2.09248 2.09336 2.92425 2.88927 2.09193 2.09193 2.88927 2.09193 2.09193 2.09001 2.09001 2.09001 2.09001 2.09004 2.08835 2.08936 2.08835 2.08936 2.09005 2.09005 2.08835 2.08936 2.08835 2.08936 2.09004 2.02509 2.02509 1.93956 1.91267 1.90850 1.91272 1.90854 1.88088 1.93956 1.91270 1.90853 1.91269 1.90851 1.88088 1.98616 1.88065 1.89247 1.91428 1.91823 1.86803 1.98616 1.89246 1.88066 1.91821 1.91429 1.86805 1.98616 1.88066 1.89246 1.91429 1.91821 1.86804 1.98616 1.89247 1.88066 1.91822 1.91428 1.86803 1.94181 1.92366 1.92367 1.90344 1.90347 1.86606 1.94181 1.92367 1.92366 1.90347 1.90344 1.86606 2.13823 1.95022 2.19473 2.13823 1.95022 2.19473 1.86444 1.89625 1.89626 1.96025 1.96026 1.88466 1.86444 1.89625 1.89626 1.96025 1.96026 1.88466 1.94177 1.93462 1.94251 1.88395 1.88138 1.87693 1.93462 1.94250 1.94178 1.87692 1.88395 1.88140 1.94178 1.93462 1.94250 1.88395 1.88140 1.87693 1.93462 1.94251 1.94177 1.87693 1.88395 1.88139 -0.00015 3.14149 -3.14122 -1.02278 1.02351 -0.00018 -3.14149 -3.14109 1.02366 -1.02263 -3.07610 -0.94944 1.06678 1.09053 -3.06599 -1.04977 -0.96755 1.15911 -3.10785 3.07606 -1.06686 0.94938 -1.09061 1.04966 3.06590 0.96753 3.10780 -1.15915 -2.07478 1.06686 2.07575 -1.06580 0.00045 -3.14110 -3.07610 -0.94942 1.06681 1.09055 -3.06596 -1.04972 -0.96756 1.15911 -3.10784 3.07606 -1.06683 0.94940 -1.09059 1.04971 3.06593 0.96751 3.10781 -1.15915 -2.07556 1.06632 2.07496 -1.06634 -0.00029 -3.14159 1.00722 3.10372 -1.09134 -1.10071 0.99579 3.08391 3.13332 -1.05337 1.03475 -3.10372 1.09135 -1.00723 1.05339 -1.03472 -3.13330 -0.99578 -3.08389 1.10071 1.00726 3.10375 -1.09132 -1.10068 0.99581 3.08393 3.13333 -1.05336 1.03476 -3.10368 1.09137 -1.00719 1.05341 -1.03472 -3.13328 -0.99575 -3.08388 1.10074 -3.14149 1.02791 -1.02775 -1.02775 -3.14154 1.08599 1.02791 -1.08588 -3.14154 3.14147 1.06411 -1.06434 1.01593 -1.06143 3.09331 -1.01614 -3.09351 1.06124 3.14153 -1.06429 1.06415 -1.01608 1.06128 -3.09346 1.01599 3.09336 -1.06139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001240 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.694200e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 14 16 13 14 7 8 13 21 9 10 14 22 17 23 24 18 25 26 19 27 28 20 29 30 12 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4005 1.493 1.4005 1.493 1.254 1.254 1.556 1.556 1.5239 1.1065 1.556 1.556 1.5239 1.1065 1.5434 1.1078 1.1073 1.5434 1.1073 1.1078 1.5434 1.1078 1.1073 1.5434 1.1073 1.1078 1.5475 1.5289 1.107 1.107 1.5289 1.107 1.107 1.106 1.106 1.106 1.106 1.106 1.1051 1.1056 1.1051 1.1056 1.106 1.106 1.1051 1.1056 1.1051 1.1056 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 13 14 7 7 7 8 8 13 9 9 9 10 10 14 5 5 5 17 17 23 5 5 5 18 18 25 6 6 6 19 19 27 6 6 6 20 20 29 12 12 12 15 15 31 11 11 11 16 16 33 1 1 3 2 2 4 1 1 1 11 11 35 2 2 2 12 12 37 7 7 7 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 10 10 10 48 48 49 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 8 13 21 13 21 21 10 14 22 14 22 22 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 3 5 5 4 6 6 11 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.0308 116.0308 111.1232 109.5911 109.3473 109.5932 109.3489 107.771 111.1232 109.5926 109.3487 109.5916 109.3476 107.771 113.8002 107.7528 108.4306 109.68 109.9054 107.0305 113.8004 108.4301 107.7529 109.9045 109.6804 107.0312 113.8001 107.7531 108.4302 109.6805 109.9046 107.0312 113.8004 108.4306 107.7526 109.9054 109.6799 107.0306 111.2578 110.2158 110.2165 109.0606 109.0615 106.9182 111.2578 110.2164 110.2159 109.0617 109.0603 106.9182 122.5084 111.7386 125.753 122.5085 111.7385 125.753 106.8264 108.6466 108.6472 112.3132 112.3142 107.9834 106.8263 108.6462 108.6476 112.3133 112.3142 107.9835 111.2563 110.8434 111.2977 107.9426 107.7964 107.5405 110.8434 111.2974 111.2565 107.5402 107.9423 107.797 111.2567 110.8435 111.2971 107.9423 107.797 107.5402 110.8434 111.2979 111.256 107.5405 107.9427 107.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 8 8 8 13 13 13 21 21 21 7 7 7 13 13 13 21 21 21 7 7 8 8 21 21 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 10 10 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 12 12 12 31 31 31 32 32 32 11 11 11 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 11 35 36 4 6 12 37 38 17 23 24 17 23 24 17 23 24 18 25 26 18 25 26 18 25 26 1 3 1 3 1 3 19 27 28 19 27 28 19 27 28 20 29 30 20 29 30 20 29 30 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 16 33 34 16 33 34 16 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 -0.0029 179.9927 -179.9866 -58.609 58.6344 0.0007 -180.0036 -179.9677 58.6549 -58.5884 -176.2392 -54.3905 61.1306 62.49 -175.6613 -60.1402 -55.4357 66.413 -178.0659 176.2386 -61.1326 54.3891 -62.4918 60.137 175.6588 55.4361 178.0649 -66.4134 -118.8812 61.1143 118.9298 -61.0748 0.0227 -179.9818 -176.24 -54.3905 61.1313 62.4901 -175.6604 -60.1386 -55.4373 66.4122 -178.066 176.2384 -61.1313 54.3897 -62.4911 60.1392 175.6603 55.4351 178.0653 -66.4136 -118.9167 61.0789 118.8942 -61.1102 -0.0103 -180.0147 57.703 177.8225 -62.5377 -63.0722 57.0473 176.6871 179.5198 -60.3606 59.2792 -177.8229 62.5378 -57.7035 60.3614 -59.2778 -179.5192 -57.0471 -176.6863 63.0723 57.7053 177.8248 -62.5361 -63.0706 57.0489 176.688 179.5208 -60.3597 59.2794 -177.8208 62.5393 -57.7013 60.3624 -59.2775 -179.5182 -57.0456 -176.6855 63.0739 -179.996 58.8929 -58.8869 -58.8867 -179.9978 62.2224 58.8931 -62.218 -179.9978 179.994 60.9698 -60.9804 58.2106 -60.8136 177.2362 -58.2211 -177.2453 60.8045 179.9984 -60.9778 60.9724 -58.2167 60.8071 -177.2427 58.215 177.2388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.047195 0.000000 2.255159 7.474531 0.000000 7.474529 2.255159 9.237970 0.000000 2.353343 8.390048 2.476442 9.704850 0.000000 8.390048 2.353343 9.704853 2.476438 10.737490 0.000000 3.422747 9.311640 3.080336 10.644405 1.540422 11.636496 0.000000 3.422756 9.311457 3.080319 10.645733 1.540422 11.636650 2.546938 0.000000 9.310744 3.422767 10.643641 3.080297 11.635785 1.540421 12.399922 12.659194 0.000000 9.312346 3.422733 10.646498 3.080340 11.637354 1.540420 12.660495 12.402078 2.546936 0.000000 2.347432 3.734115 4.156153 5.154244 4.665395 6.086929 5.655239 5.655073 7.022685 7.023641 0.000000 3.734115 2.347432 5.154246 4.156149 6.086929 4.665395 7.023198 7.023134 5.654413 5.655894 1.529558 0.000000 1.379069 7.260891 1.208060 8.806174 1.517700 9.575047 2.487692 2.487693 10.500618 10.502743 3.653008 4.915628 0.000000 7.260887 1.379067 8.806173 1.208062 9.575043 1.517698 10.501402 10.501958 2.487689 2.487688 4.915625 3.653003 8.525029 0.000000 1.464913 4.858956 2.687067 6.551401 3.731811 7.154829 4.675233 4.675248 8.107511 8.109654 1.525319 2.512831 2.427671 6.157564 0.000000 4.858956 1.464915 6.551405 2.687066 7.154828 3.731811 8.108557 8.108612 4.675280 4.675195 2.512831 1.525319 6.157568 2.427669 3.865526 0.000000 3.536097 8.853871 3.689602 10.081480 2.543785 11.125639 1.524899 3.904003 11.724956 12.264780 5.386353 6.690825 3.055286 9.979931 4.624802 7.660857 0.000000 3.536115 8.853489 3.689575 10.084272 2.543786 11.125959 3.904004 1.524900 12.264212 11.727293 5.386008 6.690691 3.055287 9.981097 4.624831 7.660973 5.071157 0.000000 8.851999 3.536135 10.079872 3.689543 11.124161 2.543785 11.724259 12.262772 1.524900 3.904002 6.689755 5.384630 9.978288 3.055282 7.658654 4.624898 10.929889 12.049145 0.000000 8.855357 3.536073 10.085881 3.689623 11.127433 2.543784 12.266223 11.727993 3.904002 1.524900 6.691757 5.387728 9.982744 3.055285 7.663173 4.624732 12.051869 10.933157 5.071156 0.000000 2.333991 8.087204 3.319537 9.176973 1.121364 10.438174 2.184476 2.184476 11.310157 11.311068 4.374185 5.882378 2.160090 9.178134 3.798014 6.753689 2.721963 2.721964 10.850981 10.852877 0.000000 8.087209 2.333993 9.176981 3.319534 10.438179 1.121365 11.310894 11.310349 2.184476 2.184475 5.882383 4.374191 9.178143 2.160088 6.753695 3.798019 10.852502 10.851371 2.721966 2.721960 10.253403 0.000000 4.331877 10.253239 4.070190 11.476000 2.172678 12.590982 1.108332 2.704888 13.356760 13.584201 6.560579 7.983614 3.443275 11.405463 5.669819 8.996222 2.166614 4.100726 12.702740 13.174218 2.581742 12.309136 0.000000 3.870284 9.678453 2.816514 11.184272 2.182194 11.968647 1.110307 2.839669 12.743734 13.011249 6.110562 7.361914 2.684137 10.931275 4.924967 8.577926 2.171448 4.279735 12.024863 12.582354 3.104271 11.545638 1.770544 0.000000 3.870292 9.678267 2.816494 11.185602 2.182194 11.968803 2.839669 1.110308 13.009398 12.746468 6.110400 7.361849 2.684137 10.931837 4.924980 8.577980 4.279735 2.171447 12.577747 12.029806 3.104272 11.545073 3.089618 2.682020 0.000000 4.331884 10.253084 4.070178 11.477158 2.172679 12.591117 2.704887 1.108333 13.583103 13.358599 6.560446 7.983561 3.443276 11.405945 5.669831 8.996270 4.100725 2.166615 13.171282 12.705893 2.581743 12.308667 2.390328 3.089616 1.770544 0.000000 10.252478 4.331893 11.475338 4.070161 12.590368 2.172679 13.356801 13.583029 1.108333 2.704890 7.983192 6.559913 11.404789 3.443274 8.995340 5.669857 12.703426 13.172386 2.166615 4.100725 12.308502 2.581743 14.334614 13.652726 13.885772 14.532755 0.000000 9.677542 3.870301 11.183502 2.816468 11.967914 2.182193 12.743695 13.009944 1.110308 2.839666 7.361395 6.109754 10.930478 2.684134 8.576880 4.925010 12.025500 12.580353 2.171447 4.279733 11.544872 3.104272 13.652648 13.171671 13.442970 13.886328 1.770545 0.000000 9.679159 3.870266 11.186361 2.816515 11.969515 2.182193 13.010688 12.746493 2.839670 1.110308 7.362350 6.111192 10.932623 2.684130 8.579009 4.924921 12.579730 12.029151 4.279734 2.171449 11.545806 3.104271 13.886940 13.444257 13.175058 13.655059 3.089623 2.682018 0.000000 10.253846 4.331869 11.477830 4.070189 12.591733 2.172679 13.584284 13.358567 2.704886 1.108333 7.983984 6.561114 11.406630 3.443272 8.997157 5.669792 13.173119 12.705212 4.100727 2.166615 12.309290 2.581746 14.533821 13.887521 13.655006 14.336124 2.390329 3.089612 1.770544 0.000000 2.553312 4.075310 4.527949 5.196164 4.667967 6.379482 5.461122 5.857594 7.117549 7.426574 1.109632 2.186678 3.870053 5.118479 2.165191 2.761313 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2.537913 3.109333 12.635187 12.145418 11.556280 12.101766 5.495794 4.531495 5.840808 6.616935 4.742594 3.572779 6.974071 7.639587 5.620906 6.396386 5.436990 1.783302 0.000000 3.635817 8.922231 4.304337 9.945076 2.852746 11.247505 4.272062 2.200729 12.364046 11.809758 5.393922 6.755022 3.450007 9.958612 4.795574 7.623559 5.321932 1.106000 12.209160 11.044486 2.615417 11.124772 4.385830 4.807155 3.111527 2.558775 13.297015 12.582233 12.037179 12.811325 5.721778 4.842279 6.754325 7.410237 5.627080 4.724043 7.314848 7.927932 5.223754 6.281026 5.620920 1.788171 1.786946 0.000000 8.920749 3.635586 9.942654 4.304355 11.245566 2.852759 11.806841 12.362599 2.200733 4.272080 6.753970 5.392906 9.956616 3.449992 7.622054 4.795230 11.040969 12.208754 1.106000 5.321951 11.123266 2.615434 12.808533 12.033916 12.580402 13.295512 2.558769 3.111529 4.807170 4.385851 6.753287 7.409525 5.720785 4.840827 7.312936 7.926547 5.627030 4.723892 10.940299 11.691941 10.066643 13.153833 11.392638 12.125573 0.000000 9.996626 4.696127 11.244737 4.486130 12.295452 3.550947 12.814177 13.492545 2.194834 4.757092 7.790123 6.572889 11.119169 4.072799 8.825491 5.691205 11.923884 13.351034 1.105109 6.101254 12.049437 3.816628 13.758630 13.146267 13.809254 14.359271 2.513470 2.537716 4.927368 4.814024 7.598226 8.371528 7.056238 6.118960 8.561709 9.258908 6.405368 5.348578 11.692152 12.536407 11.008941 14.332375 12.609544 13.154014 1.788170 0.000000 8.281488 3.189314 9.657347 3.174370 10.592586 2.890557 11.171787 11.780985 2.200966 4.335743 6.050672 4.903719 9.450418 2.771917 7.155586 3.980585 10.332081 11.619598 1.105636 5.424764 10.310733 3.195896 12.098577 11.552620 12.143547 12.633631 3.109333 2.537920 4.518417 4.782673 5.839445 6.616167 5.494784 4.529748 6.971916 7.638122 4.742646 3.572350 10.066657 11.008727 9.451209 12.609607 10.906244 11.392854 1.786946 1.783302 0.000000 9.997558 4.695760 11.246395 4.486589 12.296901 3.550954 13.493072 12.817310 4.757087 2.194831 7.790553 6.573240 11.120544 4.072817 8.826353 5.690985 13.349873 11.928211 6.101250 1.105109 12.050377 3.816590 14.359984 13.810263 13.149778 13.761665 4.814009 4.927373 2.537744 2.513439 8.371534 7.598802 6.119806 7.056447 9.259506 8.563083 5.348404 6.404729 13.152303 14.330808 12.608024 12.541768 11.013580 11.696042 6.281039 6.940161 6.396365 0.000000 8.282379 3.188923 9.658878 3.174876 10.593910 2.890603 11.781364 11.174714 4.335779 2.200974 6.051117 4.904110 9.451698 2.771961 7.156435 3.980352 11.618353 10.336228 5.424804 1.105636 10.311594 3.195914 12.634180 12.144363 11.555860 12.101378 4.782705 4.518446 2.537931 3.109334 6.616186 5.840028 4.530660 5.495033 7.638722 6.973247 3.572143 4.741982 11.391096 12.607965 10.904648 11.013805 9.455715 10.070437 5.620956 6.396399 5.436983 1.783305 0.000000 8.921474 3.635165 9.944014 4.304650 11.246698 2.852726 12.362966 11.809349 4.272040 2.200722 6.754277 5.393164 9.957714 3.449945 7.622745 4.794963 12.207722 11.044446 5.321908 1.106000 11.123969 2.615364 13.296026 12.581182 12.036749 12.810933 4.385820 4.807133 3.111530 2.558771 7.409537 6.753623 4.841466 5.721013 7.927061 7.314046 4.723545 5.626518 12.124093 13.152470 11.391295 11.696234 10.070426 10.943390 5.223759 6.281013 5.620867 1.788174 1.786938 0.000000 0.7283146 0.0764221 0.0724785 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= 243 243 243 243 243 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 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= 16290 NPrTT= 80710 LenC2= 12045 LenP2D= 36417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.94D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -926.837038753875 -927.034900558246 -0.197861804370 -927.217007369505 -0.182106811259 -925.879003138214 1.338004231291 -927.249658963694 -1.370655825480 -927.395454268465 -0.145795304771 -927.400197875714 -0.004743607249 -927.400417259895 -0.000219384181 -927.400438940571 -0.000021680676 -927.400853630091 -0.000414689520 -927.400854868762 -0.000001238672 -927.400854349885 0.000000518878 -927.400855376383 -0.000001026498 -927.400855421753 -0.000000045371 -927.400855422701 -0.000000000948 -927.400855422756 -0.000000000055 -927.400855422791 -0.000000000035 -927.400855423 17 9.236477485976e+02 -5.266112552100e+03 1.863554097495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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. 1.06317956e-05 -1.78990302e-03 2.19420292e-06 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 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 1 1 1 1 1 -0.002775697 -0.000018714 0.017224445 0.002777093 -0.000029975 -0.017224149 0.012881706 0.000076512 -0.068486463 -0.012881177 0.000114875 0.068485095 0.007733349 0.000003063 0.002115069 -0.007732954 0.000004448 -0.002116045 0.007727464 0.001059295 -0.001977252 0.007728764 -0.001046731 -0.001978396 -0.007728216 0.001059623 0.001976662 -0.007729580 -0.001047523 0.001979405 0.000152476 0.000003308 -0.001509396 -0.000152387 -0.000014376 0.001509362 -0.004070596 -0.000067154 0.062310629 0.004069557 -0.000108163 -0.062307791 -0.000969871 -0.000011945 0.006794869 0.000969151 0.000016026 -0.006796038 -0.000321101 0.007199834 -0.000446362 -0.000313218 -0.007198293 -0.000460192 0.000318459 0.007198768 0.000442027 0.000315376 -0.007198510 0.000464197 0.001990235 0.000012087 -0.010161413 -0.001990398 0.000017483 0.010161352 -0.000901505 -0.000972682 0.000943875 -0.001425423 -0.001368626 0.000975754 -0.001426503 0.001364588 0.000977984 -0.000903145 0.000969124 0.000945851 0.000902183 -0.000973375 -0.000942821 0.001425797 -0.001369135 -0.000975447 0.001426269 0.001364118 -0.000979184 0.000903065 0.000968391 -0.000946572 0.000223397 0.000357610 -0.003077239 0.000225190 -0.000347469 -0.003077339 -0.000221269 -0.000352311 0.003076848 -0.000227183 0.000352720 0.003077862 -0.003937877 0.000186061 -0.002890339 -0.003936948 -0.000182704 -0.002890209 0.003944491 -0.000188082 0.002896652 0.003930570 0.000180587 0.002884366 -0.001438618 -0.001280343 0.006052199 0.003201895 0.004986587 -0.000822589 -0.004435569 0.000251670 -0.003460938 0.003207796 -0.004981515 -0.000832747 -0.004435663 -0.000249843 -0.003462151 -0.001440100 0.001266692 0.006055213 0.001439061 -0.001283469 -0.006051233 -0.003203237 0.004986672 0.000819800 0.004436313 0.000255462 0.003460372 -0.003206799 -0.004981934 0.000835746 0.004435614 -0.000246334 0.003462942 0.001439765 0.001263600 -0.006056271 0.068486463 0.011438020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -927.416542285634 -927.416551590198 -0.000009304564 -927.416550679556 0.000000910642 -927.416551697458 -0.000001017903 -927.416551716628 -0.000000019170 -927.416551718278 -0.000000001649 -927.416551718365 -0.000000000087 -927.416551718371 -0.000000000006 -927.416551718 8 9.227184907047e+02 -5.216402185653e+03 1.839304943918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803969 -18.803968 -18.756410 -18.756410 -10.020990 -10.020989 -9.956337 -9.956331 -9.913897 -9.913897 -9.910329 -9.910246 -9.898138 -9.898137 -9.898128 -9.898127 -9.883526 -9.883526 -9.883520 -9.883519 -1.003145 -1.003087 -0.925577 -0.925411 -0.749476 -0.743765 -0.734624 -0.683146 -0.680039 -0.680038 -0.634730 -0.621690 -0.597663 -0.557938 -0.539270 -0.539269 -0.537728 -0.537036 -0.492191 -0.486054 -0.454835 -0.454825 -0.452755 -0.433458 -0.413324 -0.409154 -0.400956 -0.396571 -0.386427 -0.385341 -0.385102 -0.378844 -0.366561 -0.364553 -0.357948 -0.355097 -0.346064 -0.343992 -0.342575 -0.335332 -0.331430 -0.325286 -0.311742 -0.311441 -0.310292 -0.302825 -0.300829 -0.293481 -0.293366 -0.291558 -0.291417 -0.285703 -0.285130 -0.279840 -0.279753 -0.256090 -0.254700 -0.223743 -0.222065 -0.043826 -0.043402 0.047947 0.050578 0.072188 0.076614 0.091340 0.092706 0.095634 0.095739 0.102232 0.107232 0.121585 0.128843 0.131888 0.132718 0.134793 0.138485 0.140614 0.146547 0.146617 0.151511 0.153441 0.158491 0.159156 0.160042 0.162743 0.165441 0.169379 0.172346 0.178785 0.180145 0.185217 0.188032 0.190624 0.193056 0.193645 0.198480 0.207275 0.207487 0.208798 0.213450 0.214866 0.222339 0.226823 0.227618 0.231189 0.239290 0.244563 0.256975 0.258284 0.262012 0.263359 0.267177 0.277829 0.278007 0.278154 0.280244 0.286294 0.292160 0.294006 0.307071 0.310388 0.321122 0.324642 0.326767 0.347882 0.351723 0.352674 0.368369 0.375960 0.379236 0.380242 0.391388 0.401201 0.407339 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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 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13244 0.85922 0.95423 0.89849 0.97476 1.24975 1.18245 0.15544 0.46377 0.39496 1.13244 0.85922 0.95423 0.89849 0.97476 1.24975 1.18245 0.15544 0.46377 0.39496 1.13253 0.85915 0.97565 0.85441 1.30648 1.01784 1.05338 0.45360 0.38412 0.20769 1.13253 0.85915 0.97565 0.85441 1.30648 1.01784 1.05338 0.45360 0.38412 0.20769 1.17431 0.81405 0.72635 0.59245 0.85521 0.87540 0.90046 0.04571 0.01083 0.13897 1.17431 0.81405 0.72635 0.59245 0.85521 0.87540 0.90046 0.04571 0.01083 0.13897 1.17431 0.81424 0.72429 0.63252 0.87881 0.84197 0.93006 0.15556 0.04880 0.18887 1.17431 0.81424 0.72428 0.63252 0.87875 0.84203 0.93006 0.15560 0.04876 0.18885 1.17431 0.81424 0.72428 0.63252 0.87878 0.84200 0.93007 0.15558 0.04878 0.18885 1.17431 0.81424 0.72428 0.63252 0.87879 0.84200 0.93006 0.15558 0.04878 0.18887 1.17426 0.81424 0.72354 0.61982 0.85077 0.93612 0.88493 0.05900 0.19693 0.12598 1.17426 0.81424 0.72354 0.61982 0.85077 0.93612 0.88493 0.05900 0.19693 0.12598 1.17469 0.81383 0.80783 0.28122 0.84711 0.70694 0.86645 0.03732 0.18387 0.05994 1.17469 0.81383 0.80783 0.28122 0.84711 0.70694 0.86645 0.03732 0.18387 0.05994 1.17443 0.81415 0.74682 0.62369 0.73308 0.97629 0.86910 0.02258 0.21875 0.09889 1.17443 0.81415 0.74682 0.62369 0.73308 0.97629 0.86910 0.02259 0.21875 0.09889 1.17425 0.81436 0.72363 0.69346 0.90728 0.88038 0.91755 0.20606 0.15790 0.22420 1.17425 0.81436 0.72363 0.69346 0.90737 0.88029 0.91756 0.20621 0.15775 0.22420 1.17425 0.81436 0.72363 0.69346 0.90733 0.88034 0.91754 0.20615 0.15783 0.22418 1.17425 0.81436 0.72363 0.69346 0.90732 0.88033 0.91756 0.20613 0.15782 0.22421 0.51263 0.26251 0.51263 0.26251 0.51394 0.28268 0.51128 0.26703 0.51128 0.26703 0.51394 0.28269 0.51394 0.28269 0.51128 0.26703 0.51128 0.26703 0.51394 0.28268 0.51146 0.27540 0.51146 0.27539 0.51146 0.27539 0.51146 0.27540 0.51254 0.26204 0.51254 0.26204 0.51254 0.26205 0.51254 0.26203 0.51043 0.27750 0.51070 0.27208 0.51164 0.26188 0.51070 0.27208 0.51164 0.26187 0.51043 0.27751 0.51043 0.27750 0.51070 0.27208 0.51164 0.26187 0.51070 0.27208 0.51164 0.26188 0.51043 0.27750 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 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 H H H H H -0.265504 -0.265504 -0.244862 -0.244861 -0.133764 -0.133765 -0.389415 -0.389411 -0.389410 -0.389416 -0.385584 -0.385584 0.220797 0.220797 -0.277793 -0.277793 -0.699067 -0.699072 -0.699073 -0.699066 0.224856 0.224856 0.203377 0.221696 0.221699 0.203368 0.203370 0.221698 0.221696 0.203375 0.213145 0.213149 0.213151 0.213142 0.225417 0.225419 0.225406 0.225430 0.212071 0.217221 0.226484 0.217221 0.226491 0.212062 0.212064 0.217222 0.226490 0.217221 0.226485 0.212069 0.00000 4.31697724e-06 -2.97920380e-04 -4.45285827e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0008 0.0000 0.0008 -116.6022 -120.4269 -134.9313 0.0105 19.7685 0.0013 7.3846 3.5599 -10.9445 0.0105 19.7685 0.0013 -0.0242 0.5437 -0.0413 -0.0086 0.1663 -0.0094 -0.0056 0.1924 -0.0123 -0.0059 -16337.7429 -1697.5091 -594.5575 -2.2257 410.6697 -2.5754 0.0128 15.4794 0.0480 -3072.6275 -3207.8717 -373.5144 0.0976 -52.9413 -0.9159 0 -927.4165517 2.443E-9 1.101E-5 5.4902873,2.6467019,-8.1369891,0.0078143,14.6974064,0.0009792 C01 [X(C16H30O4)] 0.0000043 -0.0002979 -0.0000004 @ 0.000019132 -0.000001845 0.000008823 -0.000018905 -0.000001076 -0.000008775 0.000013199 -0.000000880 -0.000019901 -0.000013059 -0.000004228 0.000020103 0.000055099 -0.000002886 0.000012691 -0.000055342 -0.000004752 -0.000012837 -0.000013063 0.000000854 0.000000129 -0.000012081 0.000001700 0.000000028 0.000013360 0.000000336 0.000000438 0.000011818 0.000001212 -0.000000579 -0.000026764 -0.000000101 -0.000006449 0.000026791 -0.000000032 0.000006456 -0.000053433 0.000002413 0.000017365 0.000053350 0.000009769 -0.000017410 -0.000004242 0.000002085 -0.000011703 0.000004243 -0.000001583 0.000011674 0.000006426 -0.000002834 -0.000000420 0.000006216 0.000003028 -0.000000309 -0.000006426 -0.000002864 0.000000425 -0.000006319 0.000003012 0.000000229 -0.000008776 0.000000078 0.000002861 0.000008742 -0.000000133 -0.000002851 0.000000341 0.000000031 0.000004732 0.000000999 -0.000000887 0.000004819 0.000000650 0.000000690 0.000004729 0.000000247 -0.000000148 0.000004630 -0.000000154 -0.000000124 -0.000004812 -0.000000901 -0.000000858 -0.000004805 -0.000000723 0.000000714 -0.000004747 -0.000000403 -0.000000283 -0.000004551 0.000002562 0.000001288 0.000002470 0.000002290 -0.000001214 0.000002503 -0.000002475 -0.000001280 -0.000002435 -0.000002385 0.000001228 -0.000002535 0.000000683 -0.000002293 -0.000000230 0.000000513 0.000001417 0.000000563 -0.000000649 0.000002280 0.000000068 -0.000000560 -0.000001430 -0.000000398 -0.000001186 -0.000000915 0.000003780 -0.000002323 0.000000256 0.000002468 -0.000003170 0.000000066 0.000001974 -0.000002468 -0.000000377 0.000002454 -0.000002967 -0.000000087 0.000001590 -0.000000968 0.000000859 0.000003941 0.000001137 -0.000000884 -0.000003826 0.000002336 0.000000265 -0.000002424 0.000003008 0.000000044 -0.000001895 0.000002464 -0.000000369 -0.000002498 0.000003123 -0.000000142 -0.000001662 0.000001014 0.000000880 -0.000003892 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000219682 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12384.inp" -scrdir="/scratch/" chk=000219682-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219682 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 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000076 0.000014 0.004529 0.001210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.476290e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.9621973437 260 600 260 79 79 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.212334 0.000000 2.328443 7.600521 0.000000 7.600528 2.328444 9.369426 0.000000 2.421683 8.633656 2.475500 9.943494 0.000000 8.633654 2.421681 9.943483 2.475500 11.055133 0.000000 3.501330 9.549982 3.076148 10.889929 1.556017 11.951900 0.000000 3.501758 9.550984 3.075894 10.891462 1.556012 11.953143 2.566599 0.000000 9.550310 3.501640 10.890374 3.075912 11.952255 1.556011 12.717665 12.975377 0.000000 9.550655 3.501447 10.890999 3.076129 11.952791 1.556019 12.974726 12.719672 2.566599 0.000000 2.426574 3.821734 4.239068 5.207759 4.833666 6.240275 5.824892 5.825675 7.172051 7.172207 0.000000 3.821735 2.426572 5.207756 4.239069 6.240278 4.833661 7.171727 7.172534 5.825213 5.825347 1.547491 0.000000 1.400481 7.407900 1.254033 8.936572 1.523909 9.814654 2.516676 2.516704 10.741439 10.741952 3.729902 4.982670 0.000000 7.407903 1.400481 8.936567 1.254034 9.814660 1.523908 10.741054 10.742344 2.516694 2.516685 4.982671 3.729900 8.665080 0.000000 1.493006 4.965457 2.744374 6.629464 3.803482 7.364087 4.751062 4.751511 8.317861 8.318187 1.528932 2.539296 2.454716 6.253356 0.000000 4.965459 1.493005 6.629461 2.744377 7.364091 3.803481 8.317519 8.318536 4.751345 4.751228 2.539296 1.528931 6.253356 2.454717 3.895713 0.000000 3.616818 9.107763 3.659571 10.355051 2.596487 11.449661 1.543442 3.961962 12.049754 12.590650 5.567983 6.850736 3.068837 10.239846 4.693408 7.892867 0.000000 3.617667 9.109897 3.659152 10.358318 2.596486 11.452295 3.961965 1.543442 12.592872 12.053151 5.569649 6.852454 3.068895 10.242593 4.694340 7.895045 5.187777 0.000000 9.108450 3.617422 10.356003 3.659159 11.450401 2.596482 12.050103 12.591655 1.543443 3.961965 6.851414 5.568660 10.240660 3.068861 7.893595 4.693977 11.249916 12.390893 0.000000 9.109199 3.617055 10.357340 3.659552 11.451548 2.596491 12.591857 12.052791 3.961963 1.543442 6.851762 5.568958 10.241763 3.068862 7.894302 4.693759 12.389520 11.253790 5.187778 0.000000 2.393118 8.404705 3.319809 9.483752 1.106458 10.814494 2.187737 2.187753 11.681410 11.681750 4.590842 6.098449 2.139115 9.488707 3.885748 7.039801 2.809015 2.809043 11.221818 11.222553 0.000000 8.404700 2.393116 9.483739 3.319809 10.814490 1.106458 11.681045 11.682103 2.187749 2.187742 6.098444 4.590836 9.488699 2.139114 7.039794 3.885746 11.221067 11.223305 2.809043 2.809020 10.683585 0.000000 4.380350 10.484164 4.076372 11.708134 2.167820 12.892384 1.107755 2.731532 13.656806 13.883849 6.711892 8.121403 3.460886 11.634862 5.727214 9.197630 2.181951 4.166744 13.007019 13.484130 2.535872 12.666733 0.000000 3.968852 9.898811 2.822021 11.417802 2.176406 12.280436 1.107295 2.797007 13.068187 13.319031 6.276735 7.499494 2.739560 11.156857 5.017986 8.766430 2.184507 4.255195 12.372040 12.901419 3.090395 11.914664 1.780934 0.000000 3.969204 9.899745 2.821714 11.419235 2.176396 12.281613 2.797015 1.107296 13.319452 13.070292 6.277433 7.500234 2.739560 11.158069 5.018381 8.767366 4.255193 2.184496 12.900816 12.375017 3.090401 11.915668 3.068418 2.570393 0.000000 4.380679 10.485035 4.076182 11.709495 2.167817 12.893482 2.731522 1.107752 13.884338 13.658679 6.712542 8.122083 3.460903 11.635999 5.727569 9.198510 4.166739 2.181955 13.483761 13.009589 2.535895 12.667662 2.428943 3.068381 1.780941 0.000000 10.484446 4.380586 11.708524 4.076203 12.892695 2.167820 13.656788 13.884439 1.107753 2.731537 8.121673 6.712156 11.635197 3.460899 9.197922 5.727436 13.006678 13.485062 2.181958 4.166746 12.667051 2.535886 14.618912 13.958098 14.181206 14.820470 0.000000 9.899115 3.969112 11.418216 2.821748 12.280771 2.176396 13.068176 13.319653 1.107295 2.797005 7.499790 6.277020 11.157216 2.739562 8.766743 5.018239 12.371688 12.902400 2.184496 4.255189 11.915011 3.090398 13.958105 13.500663 13.744554 14.181291 1.780940 0.000000 9.899453 3.968948 11.418816 2.821991 12.281297 2.176408 13.318844 13.070319 2.797013 1.107295 7.499945 6.277150 11.157716 2.739561 8.767058 5.018134 12.899858 12.375395 4.255192 2.184506 11.915348 3.090398 14.180654 13.743976 13.502885 13.960107 3.068410 2.570388 0.000000 10.484747 4.380440 11.709078 4.076353 12.893167 2.167820 13.883741 13.658689 2.731525 1.107755 8.121806 6.712268 11.635649 3.460890 9.198205 5.727345 13.482835 13.009934 4.166747 2.181950 12.667350 2.535879 14.819927 14.180716 13.960089 14.620684 2.428950 3.068391 1.780935 0.000000 2.637466 4.143912 4.628677 5.224631 4.876813 6.492593 5.679286 6.068756 7.223444 7.532924 1.106998 2.191826 3.966383 5.161329 2.160677 2.784201 5.167310 5.995792 6.756243 7.407956 4.493293 6.458373 6.521635 6.248793 6.605251 6.845580 8.233369 7.460107 7.760593 8.491777 0.000000 2.637568 4.143972 4.628907 5.225169 4.877096 6.492864 6.068312 5.680582 7.533138 7.223854 1.106998 2.191834 3.966599 5.161649 2.160689 2.784262 5.994325 5.169564 7.407991 6.756727 4.493387 6.458530 6.845287 6.605012 6.250097 6.522807 8.491983 7.760887 7.460604 8.233740 1.778794 0.000000 4.143992 2.637533 5.225027 4.629061 6.492856 4.877103 7.532857 7.224197 6.068594 5.680207 2.191832 1.106998 5.161593 3.966666 2.784257 2.160691 7.407367 6.757410 5.994973 5.168811 6.458501 4.493425 8.491770 7.760648 7.460932 8.234052 6.845495 6.605236 6.249751 6.522459 3.108760 2.549560 0.000000 4.143892 2.637497 5.224763 4.628523 6.492603 4.876796 7.223101 7.533204 5.679653 6.068466 2.191827 1.106998 5.161380 3.966313 2.784203 2.160673 6.755570 7.408590 5.168049 5.995132 6.458407 4.493242 8.233059 7.459766 7.760821 8.491990 6.521969 6.249140 6.605026 6.845360 2.549572 3.108762 1.778794 0.000000 2.123248 5.140979 2.690916 6.949099 4.123760 7.466004 4.742578 5.204565 8.289992 8.562869 2.201107 2.827420 2.713968 6.466488 1.105988 4.243432 4.474015 5.413463 7.686889 8.269446 4.358391 7.050833 5.801484 4.870456 5.321960 6.164917 9.134979 8.818321 9.075705 9.370167 2.536780 3.101298 3.168429 2.618364 0.000000 2.123254 5.141132 2.691230 6.949579 4.123957 7.466356 5.204608 4.743245 8.562882 8.290759 2.201117 2.827519 2.714160 6.466841 1.105987 4.243545 5.413057 4.474885 8.268993 7.688065 4.358345 7.051107 6.165017 5.322224 4.871282 5.802071 9.370224 9.075784 8.819122 9.135691 3.101293 2.536749 2.618534 3.168490 1.789337 0.000000 5.141118 2.123243 6.949450 2.691521 7.466318 4.124010 8.562528 8.291108 5.204850 4.742981 2.827486 2.201108 6.466769 2.714296 4.243518 1.105990 8.268239 7.688812 5.413555 4.474360 7.051046 4.358431 9.369933 9.075482 8.819447 9.136014 6.165188 5.322413 4.871012 5.801840 3.168448 2.618501 2.536756 3.101286 4.825350 4.481420 0.000000 5.141001 2.123258 6.949227 2.690630 7.466057 4.123705 8.289655 8.563235 4.742843 5.204323 2.827455 2.201116 6.466566 2.713834 4.243461 1.105986 7.686161 8.270218 4.474526 5.412955 7.050913 4.358303 9.134676 8.817996 9.076009 9.370476 5.801713 4.870735 5.321778 6.164747 2.618401 3.168476 3.101305 2.536771 4.481282 4.825398 1.789338 0.000000 3.634949 8.920019 4.304682 9.941632 2.852739 11.244785 2.200726 4.272055 11.806461 12.361547 5.392172 6.753248 3.449942 9.955749 4.794638 7.621269 1.106000 5.321923 11.040947 12.207329 2.615378 11.122481 2.558766 3.111532 4.807150 4.385831 12.808163 12.033531 12.579392 13.294546 4.840040 5.720041 7.408845 6.752610 4.723416 5.626484 7.925705 7.312168 0.000000 4.695511 9.995799 4.486596 11.243566 3.550951 12.294541 2.194831 4.757088 12.813636 13.491406 6.572128 7.789335 4.072785 11.118173 5.690588 8.824627 1.105109 6.101251 11.923657 13.349556 3.816593 12.048515 2.513451 2.537733 4.927377 4.814007 13.758112 13.145726 13.808161 14.358214 6.118098 7.055532 8.370825 7.597415 5.347979 6.404854 9.258040 8.560808 1.788173 0.000000 3.188619 8.280707 3.174885 9.656285 2.890582 10.591757 2.200972 4.335762 11.171379 11.779888 4.902929 6.049880 2.771912 9.449503 3.979899 7.154757 1.105636 5.424789 10.332045 11.618114 3.195892 10.309886 3.109334 2.537938 4.518430 4.782684 12.098182 11.552214 12.142505 12.632622 4.528917 5.494029 6.615424 5.838671 3.571727 4.742045 7.637266 6.971101 1.786939 1.783305 0.000000 4.696382 9.998396 4.486132 11.247590 3.550949 12.297819 4.757089 2.194832 13.494221 12.817861 6.574014 7.791353 4.072838 11.121555 5.691612 8.827231 6.101251 1.105109 13.351350 11.928438 3.816622 12.051298 4.814014 4.927370 2.537726 2.513456 14.361047 13.811379 13.150345 13.762186 7.057165 6.120682 7.599623 8.372245 6.405251 5.349014 8.564003 9.260391 6.281020 6.940159 6.396385 0.000000 3.189624 8.283163 3.174379 9.659952 2.890580 10.594738 4.335765 2.200969 11.782463 11.175122 4.904908 6.051916 2.771977 9.452618 3.981048 7.157271 5.424787 1.105636 11.619831 10.336253 3.195914 10.312435 4.782690 4.518443 2.537913 3.109333 12.635188 12.145417 11.556279 12.101766 5.495794 4.531495 5.840807 6.616935 4.742594 3.572778 6.974070 7.639587 5.620906 6.396386 5.436990 1.783302 0.000000 3.635816 8.922230 4.304336 9.945075 2.852747 11.247504 4.272062 2.200729 12.364045 11.809758 5.393922 6.755022 3.450007 9.958612 4.795574 7.623558 5.321931 1.106000 12.209160 11.044485 2.615416 11.124772 4.385829 4.807155 3.111526 2.558774 13.297015 12.582232 12.037178 12.811325 5.721778 4.842278 6.754324 7.410236 5.627079 4.724042 7.314848 7.927932 5.223754 6.281025 5.620920 1.788171 1.786945 0.000000 8.920750 3.635586 9.942654 4.304355 11.245566 2.852759 11.806841 12.362600 2.200733 4.272080 6.753969 5.392906 9.956615 3.449992 7.622054 4.795230 11.040969 12.208755 1.106001 5.321951 11.123267 2.615434 12.808533 12.033916 12.580403 13.295512 2.558769 3.111529 4.807170 4.385851 6.753287 7.409525 5.720786 4.840827 7.312936 7.926548 5.627030 4.723892 10.940299 11.691941 10.066642 13.153833 11.392638 12.125573 0.000000 9.996626 4.696127 11.244737 4.486129 12.295452 3.550947 12.814177 13.492546 2.194833 4.757092 7.790123 6.572889 11.119168 4.072799 8.825491 5.691205 11.923885 13.351034 1.105109 6.101254 12.049437 3.816627 13.758631 13.146267 13.809254 14.359271 2.513469 2.537716 4.927368 4.814024 7.598226 8.371528 7.056238 6.118960 8.561709 9.258908 6.405369 5.348578 11.692151 12.536407 11.008941 14.332375 12.609544 13.154013 1.788170 0.000000 8.281488 3.189314 9.657346 3.174369 10.592586 2.890557 11.171787 11.780985 2.200966 4.335743 6.050671 4.903719 9.450417 2.771917 7.155586 3.980585 10.332080 11.619598 1.105636 5.424764 10.310733 3.195896 12.098577 11.552620 12.143546 12.633631 3.109333 2.537919 4.518416 4.782673 5.839444 6.616167 5.494784 4.529748 6.971915 7.638122 4.742646 3.572350 10.066657 11.008727 9.451208 12.609607 10.906244 11.392854 1.786947 1.783302 0.000000 9.997558 4.695760 11.246394 4.486589 12.296901 3.550953 13.493071 12.817310 4.757087 2.194831 7.790552 6.573239 11.120543 4.072817 8.826352 5.690985 13.349872 11.928211 6.101250 1.105109 12.050377 3.816590 14.359984 13.810263 13.149778 13.761665 4.814009 4.927373 2.537744 2.513439 8.371534 7.598802 6.119806 7.056446 9.259506 8.563083 5.348404 6.404729 13.152303 14.330807 12.608023 12.541768 11.013579 11.696041 6.281039 6.940161 6.396365 0.000000 8.282379 3.188923 9.658877 3.174876 10.593910 2.890602 11.781364 11.174714 4.335779 2.200974 6.051116 4.904110 9.451697 2.771960 7.156435 3.980352 11.618352 10.336228 5.424804 1.105635 10.311594 3.195914 12.634181 12.144363 11.555860 12.101378 4.782704 4.518445 2.537930 3.109334 6.616186 5.840028 4.530660 5.495032 7.638722 6.973248 3.572142 4.741981 11.391095 12.607965 10.904647 11.013805 9.455714 10.070437 5.620956 6.396398 5.436982 1.783305 0.000000 8.921475 3.635165 9.944014 4.304651 11.246699 2.852726 12.362966 11.809350 4.272040 2.200723 6.754277 5.393165 9.957714 3.449946 7.622746 4.794963 12.207722 11.044447 5.321908 1.106000 11.123969 2.615364 13.296026 12.581182 12.036749 12.810933 4.385820 4.807133 3.111530 2.558771 7.409537 6.753624 4.841466 5.721013 7.927061 7.314047 4.723545 5.626517 12.124093 13.152470 11.391295 11.696235 10.070427 10.943390 5.223759 6.281012 5.620867 1.788174 1.786939 0.000000 C16H30O4 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,7,8,9,10,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:50OOO1O1CCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;s11;s1s3s5;s2s4s6;s1s11;s2s12;s7;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7283146 0.0764221 0.0724785 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= 16290 NPrTT= 80710 LenC2= 12045 LenP2D= 36417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.94D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -926.862622133952 -927.043072644807 -0.180450510855 -927.141055592660 -0.097982947853 -926.337600659194 0.803454933467 -927.353711706171 -1.016111046978 -927.412229532765 -0.058517826594 -927.416063913323 -0.003834380558 -927.416232818352 -0.000168905029 -927.416245441341 -0.000012622989 -927.416540813927 -0.000295372586 -927.416542236261 -0.000001422334 -927.416541335666 0.000000900595 -927.416542498782 -0.000001163115 -927.416542535253 -0.000000036471 -927.416542535552 -0.000000000299 -927.416542535663 -0.000000000112 -927.416542535649 0.000000000015 -927.416542536 17 9.227185317989e+02 -5.216402208643e+03 1.839304936965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 225010 IEndB= 225010 NGot= 402653184 MDV= 402512675 LenX= 402512675 LenY= 402444634 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= 402652420 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= 600000000 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= 1.43D-14 1.00D-09 XBig12= 1.89D+02 4.33D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.81D+01 1.83D+00. 150 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.01D-01 3.85D-02. 150 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.12D-05 8.38D-04. 64 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.44D-09 6.29D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.74D-13 4.31D-08. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.66D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 669 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.639 -0.004 174.667 0.778 0.004 158.048 306.715 -0.005 248.150 -11.407 0.025 315.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4494.300S 2017-11-27T20:32:03.000+01:00 -18.80397 -18.80397 -18.75641 -18.75641 -10.02099 -10.02099 -9.95634 -9.95633 -9.91390 -9.91390 -9.91033 -9.91025 -9.89814 -9.89814 -9.89813 -9.89813 -9.88353 -9.88353 -9.88352 -9.88352 -1.00315 -1.00309 -0.92558 -0.92541 -0.74948 -0.74376 -0.73462 -0.68315 -0.68004 -0.68004 -0.63473 -0.62169 -0.59766 -0.55794 -0.53927 -0.53927 -0.53773 -0.53704 -0.49219 -0.48605 -0.45484 -0.45483 -0.45275 -0.43346 -0.41332 -0.40915 -0.40095 -0.39657 -0.38643 -0.38534 -0.38510 -0.37884 -0.36656 -0.36455 -0.35795 -0.35510 -0.34606 -0.34399 -0.34258 -0.33533 -0.33143 -0.32529 -0.31174 -0.31144 -0.31029 -0.30283 -0.30083 -0.29348 -0.29337 -0.29156 -0.29142 -0.28570 -0.28513 -0.27984 -0.27975 -0.25609 -0.25470 -0.22374 -0.22207 -0.04383 -0.04340 0.04795 0.05058 0.07219 0.07661 0.09134 0.09271 0.09563 0.09574 0.10223 0.10723 0.12159 0.12884 0.13189 0.13272 0.13479 0.13849 0.14061 0.14655 0.14662 0.15151 0.15344 0.15849 0.15916 0.16004 0.16274 0.16544 0.16938 0.17235 0.17879 0.18014 0.18522 0.18803 0.19062 0.19306 0.19365 0.19848 0.20728 0.20749 0.20880 0.21345 0.21487 0.22234 0.22682 0.22762 0.23119 0.23929 0.24456 0.25697 0.25828 0.26201 0.26336 0.26718 0.27783 0.27801 0.27816 0.28024 0.28629 0.29216 0.29400 0.30707 0.31039 0.32112 0.32464 0.32677 0.34788 0.35172 0.35267 0.36837 0.37596 0.37924 0.38024 0.39139 0.40120 0.40734 0.41092 0.42530 0.44404 0.44446 0.44635 0.45627 0.46390 0.46817 0.47917 0.49195 0.49355 0.50922 0.50983 0.51043 0.51204 0.52563 0.53766 0.56143 0.59342 0.59373 0.60872 0.61132 0.62346 0.68479 0.69076 0.71543 0.71949 0.74297 0.74479 0.81769 0.83170 0.84633 0.85209 0.85741 0.86449 0.86461 0.86721 0.91657 0.91661 0.92184 0.93447 0.96349 0.97934 0.99199 0.99421 0.99553 1.00091 1.00236 1.02337 1.03137 1.04280 1.04315 1.04804 1.05192 1.06264 1.08227 1.09231 1.09563 1.10375 1.10449 1.11626 1.11957 1.12615 1.13185 1.13463 1.13628 1.14385 1.16150 1.16260 1.17167 1.18314 1.21793 1.22321 1.26689 1.29161 1.29172 1.34550 1.36578 1.42028 1.42130 1.45860 1.71427 1.71936 1.76121 1.76627 22.40610 22.40811 22.47411 22.54148 22.55051 22.55054 22.58856 22.58862 22.61412 22.64448 22.64509 22.65222 22.65622 22.65631 22.67411 22.67672 41.51963 41.52558 41.55824 41.55931 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 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 H H H H H -0.265504 -0.265504 -0.244864 -0.244863 -0.133794 -0.133795 -0.389390 -0.389388 -0.389387 -0.389391 -0.385573 -0.385573 0.220810 0.220810 -0.277805 -0.277804 -0.699071 -0.699075 -0.699077 -0.699069 0.224862 0.224863 0.203373 0.221691 0.221693 0.203365 0.203367 0.221693 0.221691 0.203371 0.213142 0.213146 0.213148 0.213140 0.225419 0.225420 0.225407 0.225432 0.212070 0.217220 0.226482 0.217221 0.226489 0.212061 0.212063 0.217221 0.226488 0.217220 0.226484 0.212068 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 O O O O C C C C C C C C C C C C C C C C -0.265504 -0.265504 -0.244864 -0.244863 0.091068 0.091068 0.035673 0.035670 0.035673 0.035670 0.040714 0.040715 0.220810 0.220810 0.173034 0.173034 -0.043298 -0.043305 -0.043304 -0.043298 0.00000 1.52899377e-06 -2.97873299e-04 7.12877093e-08 2.34639435e+02 -3.65818375e-03 1.74666959e+02 7.77660092e-01 4.01350981e-03 1.58048230e+02 -9.4203 -8.7228 0.0004 0.0012 0.0016 3.5836 6.2830 10.5972 13.5049 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 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