Gaussian 09 GINC-KIMIK2031 CBGUSER 000264435 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2775999999998 0 1 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23532.inp" -scrdir="/scratch/" chk=000264435.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 000264435 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 16 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 26 27 27 27 9 3 4 28 29 5 10 6 12 7 14 9 13 15 18 9 11 20 17 30 16 23 19 31 21 32 22 33 17 34 24 27 35 25 36 21 38 26 37 39 25 40 41 42 43 26 44 45 46 47 48 49 1.2118 1.5078 1.5066 1.1158 1.1123 1.4394 1.3778 1.4035 1.4069 1.4202 1.432 1.5021 1.4037 1.4307 1.4326 1.498 1.4058 1.4064 1.4225 1.0921 1.4192 1.4928 1.3938 1.091 1.3941 1.0909 1.3717 1.092 1.3717 1.0882 1.3981 1.4954 1.0893 1.3715 1.089 1.4009 1.0897 1.391 1.0914 1.088 1.4254 1.0886 1.0984 1.1002 1.1036 1.3999 1.0898 1.0887 1.0883 1.0996 1.0977 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 28 2 2 5 2 2 6 3 3 7 4 4 9 5 5 15 9 9 11 1 1 6 3 3 17 8 8 16 4 4 19 6 6 21 5 5 22 7 7 17 11 11 24 10 10 15 7 7 25 12 12 21 8 8 26 13 13 19 14 14 25 11 11 11 41 41 42 16 16 26 18 18 22 20 20 24 16 16 16 47 47 48 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 28 29 28 29 29 5 10 10 6 12 12 7 14 14 9 13 13 15 18 18 11 20 20 6 8 8 17 30 30 16 23 23 19 31 31 21 32 32 22 33 33 17 34 34 24 27 27 15 35 35 25 36 36 21 38 38 26 37 37 19 39 39 25 40 40 41 42 43 42 43 43 26 44 44 22 45 45 24 46 46 47 48 49 48 49 49 112.0843 111.0828 109.0149 108.4501 111.8685 104.0647 120.7438 119.3229 119.9331 121.8018 119.2185 118.9482 118.8612 122.6488 118.49 122.019 120.2954 117.6804 119.7046 119.4198 120.8755 122.0746 117.5198 120.4039 121.1995 123.2626 115.5265 120.8237 120.6349 118.5409 118.8884 121.738 119.3668 120.5688 119.4822 119.9473 120.2673 119.6152 120.1167 121.0121 118.4383 120.5493 120.207 118.7666 121.0264 119.9252 120.7089 119.3655 120.4702 118.5618 120.9679 120.5948 118.5188 120.8863 120.2245 119.9042 119.8708 120.339 119.7794 119.8815 119.6773 120.1876 120.1347 120.3095 120.9257 118.7647 111.4117 111.5799 113.1816 107.3259 107.6776 105.2885 120.6806 119.9211 119.3982 120.1734 121.0258 118.8007 119.7446 120.2896 119.9655 111.4016 112.6637 111.2383 106.9482 107.3629 106.9296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 4 28 28 29 29 3 3 28 28 29 29 2 2 10 10 2 2 5 5 2 2 12 12 2 2 6 6 3 3 14 14 3 3 7 7 4 4 13 13 4 4 9 9 5 5 18 18 5 5 15 15 11 11 20 20 9 9 20 20 9 9 11 11 3 3 30 30 8 8 23 23 8 8 8 16 16 16 4 4 31 31 6 6 32 32 5 5 33 33 7 7 34 34 11 11 27 27 11 11 11 24 24 24 7 7 36 36 12 12 38 38 8 8 37 37 14 14 40 40 16 16 44 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 9 9 9 9 11 11 11 11 20 20 20 20 17 17 17 17 16 16 16 16 23 23 23 23 23 23 19 19 19 19 21 21 21 21 22 22 22 22 17 17 17 17 24 24 24 24 27 27 27 27 27 27 25 25 25 25 21 21 21 21 26 26 26 26 25 25 25 25 26 26 26 26 5 10 5 10 5 10 6 12 6 12 6 12 7 14 7 14 17 30 17 30 9 13 9 13 19 31 19 31 15 18 15 18 22 33 22 33 1 8 1 8 21 32 21 32 17 34 17 34 25 36 25 36 1 6 1 6 16 23 16 23 26 37 26 37 15 35 15 35 24 27 24 27 41 42 43 41 42 43 21 38 21 38 19 39 19 39 25 40 25 40 10 35 10 35 26 44 26 44 47 48 49 47 48 49 22 45 22 45 13 39 13 39 24 46 24 46 18 45 18 45 20 46 20 46 -102.8757 77.2677 18.6217 -161.2348 132.7224 -47.1341 -127.397 54.6664 109.6058 -68.3309 -4.5961 177.4672 179.9705 -0.0483 -0.1738 179.8074 179.9577 -0.3225 0.0999 179.8198 2.673 -176.4825 -179.3849 1.4595 177.5408 -2.9382 -0.4553 179.0658 0.1429 -179.8042 -179.8391 0.2138 179.7917 -0.4109 -0.227 179.5704 -109.6394 71.5506 69.5372 -109.2727 -1.4781 178.1739 179.3304 -1.0176 -0.0388 179.9966 179.9075 -0.0571 -0.047 179.9498 -179.9934 0.0034 42.7566 -138.4607 -136.7738 42.0089 179.1997 0.1566 -1.2831 179.6737 179.7149 -0.3398 0.1763 -179.8784 0.0072 179.9456 -179.7184 0.22 1.4831 -178.7338 -179.4507 0.3324 106.3918 -133.6682 -15.1244 -72.6469 47.2931 165.837 -0.5439 179.7066 179.9373 0.1878 0.467 -179.7817 -179.1833 0.568 0.0694 -179.9952 -179.7238 0.2116 -0.0383 -179.9752 179.9255 -0.0114 -0.5847 179.325 179.6293 -0.461 56.972 177.1674 -62.7769 -123.2437 -3.0483 117.0074 -0.1145 179.9596 179.8888 -0.0371 0.5398 -179.2116 -179.7106 0.538 0.7459 -179.4098 -179.1993 0.645 0.1045 -179.968 -179.8323 0.0953 -0.5391 179.6161 179.5507 -0.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18610 LenP2D= 58035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.58D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00120 0.00265 0.00461 0.00608 0.01195 0.01465 0.01486 0.01519 0.01645 0.01704 0.01716 0.01786 0.01832 0.01909 0.01938 0.01976 0.01992 0.02033 0.02043 0.02058 0.02074 0.02090 0.02100 0.02101 0.02107 0.02113 0.02127 0.02140 0.02144 0.02155 0.02166 0.02184 0.02204 0.02233 0.02267 0.02276 0.02417 0.02975 0.04661 0.05359 0.06359 0.07001 0.07044 0.07200 0.07252 0.10395 0.13611 0.14582 0.15620 0.15770 0.15850 0.15926 0.15978 0.15992 0.15993 0.15998 0.15999 0.16001 0.16002 0.16007 0.16016 0.16023 0.16058 0.16070 0.16080 0.16231 0.16447 0.20463 0.21891 0.21947 0.22063 0.22085 0.22350 0.22561 0.23112 0.23152 0.23616 0.23943 0.24284 0.24539 0.24880 0.24944 0.25361 0.25774 0.27335 0.27481 0.29698 0.31441 0.31842 0.32297 0.32456 0.32829 0.33060 0.33366 0.33575 0.33724 0.33759 0.33893 0.34033 0.34278 0.34498 0.34646 0.34703 0.34728 0.34773 0.34827 0.34855 0.34908 0.34937 0.34968 0.34979 0.35012 0.35034 0.35078 0.36923 0.37558 0.38783 0.39645 0.39812 0.40670 0.40822 0.41236 0.42230 0.42366 0.42706 0.43635 0.44259 0.44912 0.45300 0.45858 0.46335 0.46673 0.47747 0.48375 0.48683 0.49379 0.50045 0.53474 0.57160 0.86313 RFO step: Lambda=-4.87084744D-08. 1 2 0.00164215 0.00000061 0.00000031 0.00000009 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 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.40487 2.88230 2.90425 2.08746 2.09231 2.73503 2.64724 2.70091 2.67998 2.74251 2.71367 2.85885 2.68705 2.71092 2.71082 2.84104 2.70874 2.68947 2.70232 2.07288 2.70216 2.87061 2.66592 2.07047 2.66028 2.06946 2.64033 2.06761 2.63471 2.07233 2.67804 2.87161 2.07013 2.63799 2.07270 2.67290 2.07096 2.65640 2.06973 2.06972 2.70245 2.07018 2.08668 2.09206 2.07769 2.66860 2.07269 2.07040 2.06972 2.09239 2.08465 2.08945 2.00525 1.91296 1.89014 1.91290 1.89609 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-0.00008 -0.00017 -0.00009 -0.00018 0.00003 0.00004 -0.00007 -0.00006 -0.00019 -0.00029 0.00005 -0.00004 0.00061 0.00071 0.00065 0.00035 0.00046 0.00039 -0.00008 -0.00010 0.00008 0.00005 -0.00003 0.00000 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00004 0.00002 0.00001 -0.00002 0.00007 0.00007 0.00016 0.00038 0.00038 0.00034 0.00028 0.00028 0.00024 0.00002 -0.00001 0.00003 0.00000 0.00007 0.00005 0.00009 0.00007 -0.00013 -0.00004 -0.00004 0.00005 -0.00003 0.00000 -0.00005 -0.00002 0.00018 0.00009 0.00009 0.00001 2.40489 2.88235 2.90427 2.08743 2.09229 2.73505 2.64725 2.70089 2.67995 2.74252 2.71368 2.85884 2.68704 2.71091 2.71082 2.84102 2.70874 2.68951 2.70231 2.07288 2.70214 2.87061 2.66595 2.07048 2.66030 2.06946 2.64033 2.06760 2.63470 2.07233 2.67805 2.87161 2.07013 2.63798 2.07270 2.67288 2.07096 2.65638 2.06972 2.06972 2.70246 2.07018 2.08665 2.09208 2.07768 2.66862 2.07268 2.07040 2.06972 2.09239 2.08465 2.08944 2.00531 1.91295 1.89013 1.91272 1.89619 1.83900 2.11513 2.09012 2.07778 2.14153 2.07828 2.06312 2.08021 2.13993 2.06303 2.16814 2.09102 2.02310 2.08728 2.08351 2.11239 2.13379 2.04703 2.10017 2.07484 2.11911 2.08688 2.12498 2.07906 2.07913 2.07030 2.13402 2.07877 2.12254 2.07122 2.08913 2.11371 2.06282 2.10666 2.11442 2.08862 2.08008 2.10072 2.07640 2.10606 2.09081 2.11154 2.08083 2.09538 2.08619 2.10160 2.11081 2.07082 2.10155 2.09351 2.09159 2.09792 2.10489 2.07993 2.09799 2.08141 2.09842 2.10334 2.10243 2.09237 2.08837 1.93772 1.93118 1.96254 1.87600 1.90269 1.84970 2.11820 2.07572 2.08926 2.09216 2.10091 2.09011 2.08172 2.10104 2.10041 1.94947 1.93557 1.95029 1.87787 1.86331 1.88367 -1.23577 1.92421 0.92663 -2.19658 2.92431 -0.19889 2.47897 -0.63766 0.31645 -2.80017 -1.68442 1.48214 -3.12225 0.01295 0.00109 3.13629 3.12664 -0.00953 0.00304 -3.13313 0.01239 -3.08109 3.12922 0.03574 3.11934 0.00343 0.00158 -3.11432 -0.00455 3.13229 -3.14003 -0.00319 -3.13054 0.02430 0.00473 -3.12362 -2.33274 0.88141 0.76244 -2.30660 -0.04916 3.09422 3.13666 -0.00315 0.00397 -3.14088 -3.13278 0.00555 0.00008 -3.14045 3.13685 -0.00369 0.56819 -2.64785 -2.50245 0.56469 -3.06087 0.09578 0.00766 -3.11887 3.04900 -0.06341 -0.02308 -3.13550 -0.00370 -3.14146 3.13247 -0.00529 0.01131 -3.13648 3.13833 -0.00946 2.49287 -1.70875 0.35585 -0.63359 1.44798 -2.77061 -0.02668 3.13472 3.08897 -0.03282 0.02394 -3.12412 -3.11949 0.01564 -0.00311 -3.14019 3.12530 -0.01178 0.00009 3.13781 -3.13819 -0.00046 -0.01559 3.12759 3.13209 -0.00791 1.15396 -3.03465 -0.93214 -1.99380 0.10078 2.20329 0.00163 -3.14153 -3.14104 -0.00101 0.01382 -3.12129 3.13553 0.00042 0.01895 -3.11776 3.13107 -0.00565 -0.00014 -3.14017 3.13695 -0.00309 0.00038 3.13710 3.14037 -0.00609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.007505 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.976628e-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 R52 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 23 24 24 25 26 27 27 27 9 3 4 28 29 5 10 6 12 7 14 9 13 15 18 9 11 20 17 30 16 23 19 31 21 32 22 33 17 34 24 27 35 25 36 21 38 26 37 39 25 40 41 42 43 26 44 45 46 47 48 49 1.2726 1.5252 1.5369 1.1046 1.1072 1.4473 1.4009 1.4293 1.4182 1.4513 1.436 1.5128 1.4219 1.4346 1.4345 1.5034 1.4334 1.4232 1.43 1.0969 1.4299 1.5191 1.4107 1.0956 1.4078 1.0951 1.3972 1.0941 1.3942 1.0966 1.4172 1.5196 1.0955 1.396 1.0968 1.4144 1.0959 1.4057 1.0953 1.0952 1.4301 1.0955 1.1042 1.1071 1.0995 1.4122 1.0968 1.0956 1.0953 1.1072 1.1031 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 28 2 2 5 2 2 6 3 3 7 4 4 9 5 5 15 9 9 11 1 1 6 3 3 17 8 8 16 4 4 19 6 6 21 5 5 22 7 7 17 11 11 24 10 10 15 7 7 25 12 12 21 8 8 26 13 13 19 14 14 25 11 11 11 41 41 42 16 16 26 18 18 22 20 20 24 16 16 16 47 47 48 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 28 29 28 29 29 5 10 10 6 12 12 7 14 14 9 13 13 15 18 18 11 20 20 6 8 8 17 30 30 16 23 23 19 31 31 21 32 32 22 33 33 17 34 34 24 27 27 15 35 35 25 36 36 21 38 38 26 37 37 19 39 39 25 40 40 41 42 43 42 43 43 26 44 44 22 45 45 24 46 46 47 48 49 48 49 49 114.8926 109.6047 108.2973 109.6013 108.6379 105.3632 121.1834 119.7579 119.0503 122.7065 119.0721 118.2071 119.1869 122.6063 118.2058 124.2241 119.8068 115.9164 119.5914 119.3741 121.0339 122.2621 117.283 120.3293 118.8824 121.4178 119.5656 121.7509 119.1215 119.1269 118.62 122.2716 119.1027 121.613 118.6708 119.6997 121.107 118.1885 120.7044 121.1463 119.6652 119.1842 120.3634 118.9687 120.6677 119.7951 120.9798 119.2241 120.0564 119.5306 120.4126 120.9405 118.6506 120.4089 119.9502 119.8398 120.2002 120.6024 119.1706 120.2056 119.2553 120.2316 120.5121 120.4592 119.8855 119.6549 111.0215 110.6462 112.4468 107.4841 109.0184 105.9829 121.3619 118.9308 119.7072 119.8737 120.3717 119.7546 119.2752 120.38 120.3443 111.6937 110.9009 111.7439 107.5949 106.759 107.9275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 4 28 28 29 29 3 3 28 28 29 29 2 2 10 10 2 2 5 5 2 2 12 12 2 2 6 6 3 3 14 14 3 3 7 7 4 4 13 13 4 4 9 9 5 5 18 18 5 5 15 15 11 11 20 20 9 9 20 20 9 9 11 11 3 3 30 30 8 8 23 23 8 8 8 16 16 16 4 4 31 31 6 6 32 32 5 5 33 33 7 7 34 34 11 11 27 27 11 11 11 24 24 24 7 7 36 36 12 12 38 38 8 8 37 37 14 14 40 40 16 16 44 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 7 7 7 7 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 18 18 18 18 9 9 9 9 11 11 11 11 20 20 20 20 17 17 17 17 16 16 16 16 23 23 23 23 23 23 19 19 19 19 21 21 21 21 22 22 22 22 17 17 17 17 24 24 24 24 27 27 27 27 27 27 25 25 25 25 21 21 21 21 26 26 26 26 25 25 25 25 26 26 26 5 10 5 10 5 10 6 12 6 12 6 12 7 14 7 14 17 30 17 30 9 13 9 13 19 31 19 31 15 18 15 18 22 33 22 33 1 8 1 8 21 32 21 32 17 34 17 34 25 36 25 36 1 6 1 6 16 23 16 23 26 37 26 37 15 35 15 35 24 27 24 27 41 42 43 41 42 43 21 38 21 38 19 39 19 39 25 40 25 40 10 35 10 35 26 44 26 44 47 48 49 47 48 49 22 45 22 45 13 39 13 39 24 46 24 46 18 45 18 45 20 46 20 -70.7499 110.3104 53.1585 -125.7812 167.6144 -11.3253 142.0159 -36.579 18.1058 -160.4892 -96.5336 84.8715 -178.8917 0.7372 0.0554 179.6843 179.1427 -0.5518 0.1803 -179.5142 0.6882 -176.5602 179.2947 2.0463 178.7476 0.228 0.0892 -178.4304 -0.2579 179.4672 -179.9031 -0.1781 -179.3657 1.3938 0.2666 -178.9739 -133.7204 50.4306 43.6251 -132.2239 -2.8153 177.2902 179.7141 -0.1804 0.2299 -179.9585 -179.4905 0.3211 0.0025 -179.9365 179.7234 -0.2155 32.6035 -151.6558 -143.3309 32.4098 -175.3886 5.4888 0.4249 -178.6977 174.6995 -3.6235 -1.3176 -179.6406 -0.2133 -179.9945 179.4812 -0.3 0.6591 -179.6908 179.81 -0.5398 142.7965 -97.9449 20.3517 -36.3221 82.9366 -158.7669 -1.5243 179.6119 176.9804 -1.8834 1.3732 -178.9987 -178.735 0.8931 -0.1774 -179.9199 179.0667 -0.6758 0.0022 179.7814 -179.8062 -0.027 -0.8921 179.1938 179.4516 -0.4626 66.0953 -173.894 -53.427 -114.2526 5.7581 126.2251 0.0924 -179.9955 -179.9698 -0.0576 0.7874 -178.8397 179.6471 0.02 1.0934 -178.6325 179.399 -0.3269 -0.0062 -179.9189 179.7369 -0.1757 0.0113 179.7373 179.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2775999999998 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751836 0.000000 5.070340 1.507792 0.000000 3.402807 1.506607 2.500290 0.000000 6.307350 2.562094 1.439420 3.485065 0.000000 2.368643 2.543279 3.648656 1.403490 4.808058 0.000000 7.527775 3.851673 2.462213 4.689781 1.420225 5.963712 0.000000 2.388281 3.351573 4.057976 3.253844 5.489071 2.537646 6.394476 0.000000 1.211797 2.994447 4.149181 2.541944 5.465964 1.502071 6.600535 1.498037 0.000000 5.363228 2.491252 1.377752 3.195236 2.439116 4.014050 2.812874 3.745347 4.304591 0.000000 3.022662 3.839243 4.409237 4.225934 5.787506 3.746440 6.612905 1.405766 2.541033 4.015369 0.000000 4.628968 2.513696 3.015713 1.406915 3.533019 2.420883 4.611552 4.532444 3.817420 3.792378 5.577143 0.000000 3.075299 3.827338 4.815199 2.434695 5.860717 1.403685 6.954769 3.509986 2.487056 5.122105 4.845221 2.792804 0.000000 6.598556 2.984121 2.519258 3.815644 1.432015 5.187940 2.451113 6.278139 5.943152 3.763707 6.608921 3.664103 6.162551 0.000000 7.707334 4.331456 2.824010 5.088822 2.465263 6.177874 1.430660 6.165948 6.675591 2.425688 6.320735 5.157687 7.154179 3.763636 0.000000 4.398615 4.784514 4.963984 5.254064 6.292931 4.885251 6.853407 2.432663 3.826694 4.209635 1.419174 6.512419 5.916185 7.312121 6.283396 0.000000 6.764088 3.811321 2.435153 4.485512 2.824990 5.352333 2.429654 4.990070 5.685191 1.422457 5.145075 4.818223 6.352495 4.256307 1.371739 5.021374 0.000000 8.767474 5.025463 3.773304 5.831566 2.463391 7.174779 1.432621 7.785546 7.894911 4.245463 7.990549 5.547702 8.101273 2.807039 2.490540 8.243514 3.740229 0.000000 5.026601 3.801579 4.343968 2.432460 4.860903 2.795259 5.825417 5.129273 4.296386 4.934315 6.356082 1.393845 2.416606 4.946203 6.278706 7.303056 5.891919 6.693964 0.000000 3.512064 3.997432 4.348754 3.627061 5.757661 2.948481 6.455825 1.406436 2.483783 3.714496 2.440379 4.630781 3.563479 6.721305 6.004522 2.803454 4.738194 7.870213 5.029894 0.000000 4.391776 4.320057 5.097462 2.814568 5.885325 2.426253 6.898084 4.715763 3.779622 5.509614 6.052861 2.423024 1.394146 6.066587 7.198792 7.049839 6.586863 7.895602 1.400863 4.579866 0.000000 7.940590 4.355805 3.768224 5.115508 2.440547 6.501581 2.817130 7.638630 7.307779 4.879557 7.935579 4.758355 7.392151 1.371691 4.247780 8.574683 5.075228 2.424500 5.916366 8.035628 7.146673 0.000000 2.955465 4.045413 4.845214 4.675682 6.079330 4.284533 7.037669 2.532249 2.986510 4.788151 1.492767 6.079332 5.463861 6.656239 6.971288 2.514006 5.966369 8.313626 6.953105 3.819598 6.696053 7.946546 0.000000 5.080079 5.246443 5.198312 5.479624 6.523599 5.095010 6.909475 2.796024 4.292906 4.180271 2.438941 6.568497 5.931669 7.688707 6.127624 1.398108 4.774439 8.322477 7.219694 2.413903 6.944201 8.923919 3.798468 0.000000 8.943621 5.223393 4.267861 6.004146 2.828866 7.399348 2.435900 8.314270 8.193245 5.077320 8.557620 5.608472 8.287992 2.426293 3.742772 8.994512 4.865393 1.371531 6.733039 8.549638 8.002716 1.425429 8.704277 9.209064 0.000000 4.727372 4.914677 4.924242 4.783628 6.280178 4.294068 6.723701 2.426812 3.773998 3.948535 2.820540 5.723307 4.908865 7.422437 5.994517 2.431414 4.636398 8.147817 6.180533 1.391026 5.825482 8.677463 4.313123 1.399903 9.002663 0.000000 5.454535 5.752080 5.840207 6.467708 7.030740 6.205961 7.489254 3.810934 5.074099 5.114252 2.533358 7.751741 7.312098 8.021720 6.894650 1.495417 5.739135 8.799966 8.648389 4.298609 8.459702 9.205263 2.914949 2.498301 9.560707 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9.5904 7.2735 -3.2155 0.5545 3.2984 -3.8529 9.5904 7.2735 -3.2155 -119.8216 -19.5490 21.8534 12.2753 33.0548 17.1426 -13.8914 21.0836 46.0856 -36.0861 -7579.5105 -3794.3276 -1449.9653 -25.8293 167.4865 14.6176 -167.9913 159.8814 -53.6636 -1875.5922 -1543.1369 -887.4972 -2.0281 27.8220 51.3731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168687 0.000000 5.358683 1.525248 0.000000 3.612691 1.536863 2.581023 0.000000 5.499195 2.589811 1.447317 3.297540 0.000000 2.401673 2.603556 3.833119 1.429258 4.324832 0.000000 6.905589 3.909697 2.499907 4.630281 1.451274 5.726177 0.000000 2.423719 3.191944 4.643234 3.239172 5.345828 2.606420 6.766396 0.000000 1.272600 3.110875 4.460030 2.600709 4.886461 1.512840 6.335320 1.503414 0.000000 6.637841 2.531757 1.400860 3.580729 2.454820 4.944025 2.835589 5.612323 5.636557 0.000000 3.004493 4.031027 5.299642 4.431492 5.866598 3.885681 7.213603 1.433406 2.572072 6.251009 0.000000 4.767190 2.547809 2.986906 1.418186 3.617970 2.443388 4.680021 4.588862 3.867577 3.664134 5.834021 0.000000 2.893282 3.896160 4.963371 2.466793 5.318233 1.421926 6.628748 3.723639 2.488155 6.020290 5.012218 2.806778 0.000000 4.613352 3.012421 2.529184 3.345988 1.436013 3.932594 2.477567 5.033326 4.303246 3.787308 5.483531 3.880784 4.816650 0.000000 7.942309 4.390237 2.865523 5.244413 2.494055 6.516053 1.434555 7.452078 7.207656 2.446616 7.929652 5.128281 7.448241 3.790953 0.000000 4.387327 4.823832 6.042222 5.423280 6.780188 5.043148 8.048487 2.462297 3.860612 6.759870 1.429924 6.779127 6.180916 6.603844 8.584314 0.000000 7.830024 3.862932 2.472982 4.824801 2.856580 6.194150 2.454351 6.965725 6.917306 1.430005 7.517898 4.705688 7.190549 4.291628 1.394226 8.019981 0.000000 7.444798 5.080893 3.808133 5.642697 2.491253 6.557779 1.434503 7.676737 7.092628 4.269999 8.029539 5.681724 7.336983 2.833674 2.497520 8.960842 3.768707 0.000000 5.039720 3.861374 4.355136 2.469597 4.786055 2.833820 5.776546 5.292650 4.343091 5.027773 6.627885 1.410747 2.434874 4.805452 6.290813 7.646946 5.967296 6.599693 0.000000 3.595931 3.350831 4.847015 3.354814 5.851159 2.990684 7.223548 1.423206 2.499470 5.534725 2.477998 4.494379 3.982321 5.833117 7.678629 2.837154 6.955523 8.308128 5.185729 0.000000 4.265027 4.396193 5.187326 2.860523 5.528190 2.464144 6.667705 4.944669 3.805650 6.067132 6.285118 2.446067 1.407760 5.213468 7.367032 7.393092 7.108063 7.373952 1.414436 4.978514 0.000000 5.402326 4.409498 3.803599 4.636155 2.467758 5.066755 2.845832 6.199145 5.359942 4.922109 6.518113 5.029906 5.756569 1.397203 4.280370 7.682182 5.124840 2.445923 5.761275 7.120044 6.091335 0.000000 2.913902 4.681242 5.722869 5.077189 5.927738 4.453134 7.205719 2.586003 3.049480 6.830236 1.519062 6.480971 5.494525 5.256355 8.115220 2.542674 7.954722 7.774515 7.234742 3.885076 6.814251 6.021411 0.000000 5.101378 4.921951 6.196659 5.474834 7.180209 5.226697 8.434516 2.820890 4.320211 6.697381 2.463106 6.697068 6.310475 7.222131 8.783775 1.417159 8.015131 9.504106 7.549832 2.431388 7.387402 8.432827 3.846111 0.000000 6.814157 5.284577 4.311831 5.651952 2.864891 6.292663 2.462862 7.444186 6.692960 5.121653 7.738015 5.833123 6.972923 2.454195 3.775000 8.807070 4.917133 1.395963 6.599363 8.270264 7.131343 1.430077 7.268908 9.508822 0.000000 4.796479 4.281306 5.659100 4.587126 6.770628 4.384372 8.062473 2.457328 3.803433 6.119458 2.862916 5.669013 5.368451 6.894281 8.363070 2.466905 7.510279 9.212636 6.433847 1.405707 6.310842 8.193599 4.381639 1.412162 9.274968 0.000000 5.441022 6.035408 7.085003 6.775995 7.687578 6.411850 8.852865 3.868026 5.138089 7.769711 2.567249 8.156422 7.555589 7.463761 9.397244 1.519589 8.914465 9.659412 9.068170 4.356215 8.807288 8.399643 2.951074 2.533828 9.463609 3.845288 0.000000 3.583572 1.104637 2.162692 2.172837 2.840482 2.707597 4.212370 2.598335 2.654670 3.279621 3.153499 3.434084 4.108018 2.895525 4.876606 4.038581 4.511935 5.222949 4.621784 3.152087 4.894842 4.221437 3.642717 4.407807 5.233258 4.044502 5.144958 0.000000 4.755738 1.107204 2.147707 2.162285 3.472324 3.150508 4.639957 3.229793 3.564584 2.583094 4.065132 3.009992 4.412298 4.078763 4.833297 4.558722 4.008507 5.923509 4.303401 2.955466 4.880690 5.471656 5.005278 4.364385 6.268325 3.623700 5.816813 1.759031 0.000000 6.870610 2.716499 2.159004 3.733953 3.449657 5.071535 3.932383 5.519133 5.748876 1.096923 6.207832 3.820772 6.149630 4.681720 3.431386 6.539802 2.185217 5.366808 5.162004 5.174858 6.196700 5.904716 7.006857 6.255769 6.195743 5.590102 7.605490 3.530371 2.305607 0.000000 5.704833 2.717601 2.645681 2.168566 3.353278 3.434019 4.161648 5.314417 4.760903 2.963969 6.471152 1.095648 3.901802 3.988257 4.357652 7.310181 3.847750 5.269193 2.173081 5.136281 3.436786 5.112884 7.131533 7.167868 5.671301 6.165534 8.640300 3.750804 3.061772 3.145838 0.000000 2.621764 4.765282 5.904043 3.447019 6.182846 2.166166 7.517423 3.899451 2.630331 7.019172 5.070160 3.901431 1.095112 5.509645 8.418252 6.264812 8.204730 8.132416 3.434911 4.289554 2.180693 6.332641 5.435600 6.482199 7.627621 5.636274 7.575318 4.789242 5.264022 7.145397 4.996137 0.000000 3.520211 2.650345 2.770603 2.752964 2.194201 3.025494 3.473482 4.096476 3.253602 4.159673 4.607777 3.569399 3.954402 1.094133 4.681593 5.828019 4.950240 3.927568 4.411971 4.997646 4.573948 2.154106 4.399963 6.479627 3.440839 6.135958 6.763363 2.345555 3.738768 4.874869 3.959921 4.558476 0.000000 8.974630 5.486837 3.962140 6.310637 3.482759 7.577613 2.187332 8.536402 8.279221 3.447377 8.973373 6.107466 8.462443 4.662508 1.096629 9.604971 2.169370 2.718662 7.197991 8.768487 8.311863 4.909030 9.101393 9.815223 4.109919 9.423970 10.354741 5.952157 5.906963 4.343525 5.285401 9.432613 5.628746 0.000000 8.796131 4.720000 3.453521 5.677039 3.951862 7.075990 3.451553 7.763072 7.821691 2.188424 8.311935 5.461658 8.052307 5.387072 2.165699 8.683704 1.095465 4.659943 6.684659 7.606480 7.896545 6.195815 8.843393 8.550855 5.894784 8.029136 9.556391 5.410367 4.666278 2.503879 4.517752 9.088735 6.028450 2.508122 0.000000 8.541347 6.046926 4.680828 6.641269 3.478719 7.612579 2.183944 8.730254 8.179524 4.898025 9.059674 6.573982 8.365446 3.930479 2.713115 9.938259 4.101739 1.096826 7.466670 9.318324 8.317927 3.445655 8.800810 10.457204 2.168353 10.176970 10.589402 6.234843 6.817905 5.975322 6.051035 9.180855 5.024384 2.471752 4.808844 0.000000 3.834253 3.301898 4.775888 2.921964 5.832707 2.614585 7.186679 2.178217 2.674264 5.403621 3.463927 3.815107 3.385581 5.881946 7.592732 3.932332 6.828150 8.305483 4.355537 1.095254 4.182118 7.192482 4.761503 3.428295 8.314138 2.173651 5.451453 3.432702 2.903928 5.000641 4.501276 3.814995 5.075867 8.679895 7.450804 9.302892 0.000000 6.109614 4.722491 4.985231 3.456200 5.364894 3.929671 6.150442 6.363795 5.438837 5.459091 7.703995 2.174802 3.431349 5.506863 6.531562 8.689118 6.223095 6.929836 1.095905 6.171933 2.181994 6.356184 8.319102 8.526804 7.026096 7.362278 10.117910 5.571396 5.105792 5.584845 2.499082 4.347802 5.267752 7.337104 6.838292 7.690374 5.284816 0.000000 4.945061 5.491272 6.244116 3.955751 6.512074 3.455172 7.587977 5.841070 4.663866 7.095051 7.170898 3.441730 2.175773 6.131170 8.297322 8.285473 8.080763 8.202993 2.184783 5.857713 1.095249 6.881334 7.657187 8.266785 7.897197 7.167781 9.695484 5.970396 5.958097 7.219645 4.345262 2.518435 5.506540 9.198476 8.845664 9.114542 5.027162 2.521784 0.000000 5.144057 5.042118 4.689127 5.088242 3.458435 5.226686 3.941299 6.326134 5.360922 5.900380 6.575731 5.564929 5.775888 2.162776 5.375846 7.826156 6.196127 3.433859 6.122175 7.386216 6.216124 1.095491 5.886141 8.692715 2.189859 8.509306 8.485591 4.715414 6.129360 6.834159 5.821495 6.178550 2.476602 5.986304 7.274357 4.346244 7.495963 6.762902 6.912321 0.000000 3.958856 5.102644 5.956687 5.759607 6.106166 5.334172 7.258972 3.421471 4.023097 6.971712 2.174921 7.161026 6.466991 5.521849 8.116734 2.713620 7.992722 7.785091 8.039117 4.596277 7.740027 6.204759 1.104225 4.096375 7.329227 4.872355 2.614277 4.013441 5.381152 7.174515 7.694104 6.483158 4.826417 9.045532 8.845094 8.750742 5.540749 9.104568 8.627236 6.120091 0.000000 3.050462 5.634986 6.737341 5.836572 6.901869 4.996856 8.194016 3.169155 3.506127 7.877705 2.172346 7.213681 5.834053 6.114233 9.157169 3.016847 9.020323 8.690752 7.815095 4.427608 7.214633 6.778655 1.107071 4.305701 8.075697 4.886945 3.223750 4.640583 5.956408 8.038150 7.956666 5.565523 5.199416 10.142738 9.920356 9.726927 5.280048 8.908030 7.951070 6.497765 1.783107 0.000000 2.353332 4.275115 5.202046 4.552654 5.204770 3.930442 6.481559 2.739501 2.661518 6.432944 2.189018 5.903115 4.929600 4.359865 7.514094 3.449664 7.494334 6.943127 6.616074 4.144532 6.203686 5.035706 1.099467 4.631068 6.333249 4.919184 4.001447 3.252494 4.827852 6.754589 6.567696 4.913612 3.476741 8.486324 8.455414 7.989197 4.842369 7.683212 7.040466 4.832114 1.794268 1.762028 0.000000 6.175310 5.834008 7.022786 6.472489 8.053506 6.294232 9.240708 3.917677 5.416480 7.378759 3.451072 7.646288 7.363905 8.181347 9.485580 2.171453 8.647160 10.340287 8.522256 3.425395 8.403484 9.389473 4.712996 1.096818 10.411028 2.175400 2.714487 5.356593 5.172652 6.848952 8.047204 7.532383 7.490982 10.483035 9.085769 11.253405 4.335815 9.465883 9.272161 9.680206 4.798232 5.107832 5.580551 0.000000 7.536889 6.351594 5.407428 6.654300 3.960427 7.198777 3.457713 8.360294 7.550091 6.191496 8.591803 6.806580 7.785489 3.440922 4.662025 9.687967 5.892114 2.166946 7.464879 9.256895 7.927984 2.191038 7.987327 10.464353 1.095609 10.277386 10.266924 6.249555 7.349553 7.272797 6.670397 8.366182 4.335832 4.811791 6.819534 2.505089 9.315862 7.844252 8.614978 2.515836 8.012860 8.723493 7.020634 11.369369 0.000000 5.718659 4.853764 6.164773 5.099367 7.395839 5.019250 8.630606 3.451396 4.672525 6.427984 3.958108 5.988473 5.884028 7.660114 8.785595 3.457124 7.803226 9.859715 6.698418 2.175508 6.660545 9.002530 5.476780 2.180943 10.027212 1.095250 4.714418 4.819506 4.032326 5.739682 6.404049 6.200688 6.954815 9.826211 8.200312 10.786945 2.510643 7.529784 7.467751 9.382502 5.945686 5.960021 5.998066 2.509042 11.059844 0.000000 5.730542 5.929870 6.780631 6.854748 7.271987 6.646206 8.327209 4.268560 5.433394 7.437193 2.939554 8.232031 7.883341 7.083065 8.861693 2.186102 8.464234 9.070642 9.248261 4.878566 9.098482 7.938838 3.002932 3.240659 8.902745 4.477257 1.107247 4.984000 5.785971 7.368209 8.622078 7.991984 6.505962 9.762721 9.106456 9.949241 5.954798 10.283605 10.039633 8.064903 2.301344 3.484007 3.928995 3.431960 9.673050 5.360349 0.000000 6.397548 6.742270 7.787147 7.519818 8.504175 7.213805 9.634560 4.634033 6.007444 8.329473 3.477872 8.857946 8.346408 8.398308 10.060413 2.173053 9.470835 10.511790 9.783413 4.841703 9.559988 9.383103 4.039603 2.615646 10.404309 4.026483 1.103148 5.942204 6.369566 8.046090 9.296529 8.380459 7.727038 11.003389 10.018298 11.411970 5.915936 10.808561 10.443215 9.522577 3.702687 4.254911 5.088768 2.328520 11.233536 4.698867 1.783644 0.000000 5.366423 6.679403 7.767599 7.269245 8.245649 6.716803 9.444671 4.217619 5.315084 8.576364 2.856704 8.673339 7.746307 7.842167 10.111599 2.185539 9.724339 10.144115 9.480107 4.890220 9.071403 8.672389 2.840324 3.309955 9.804701 4.534412 1.105690 5.729791 6.583413 8.483740 9.250825 7.617169 7.073364 11.072481 10.430308 11.100521 5.964857 10.556621 9.892802 8.619114 2.560217 2.731737 3.931654 3.542316 10.538723 5.439538 1.776113 1.786166 0.000000 0.2618061 0.1304370 0.1169150 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= 305 305 306 306 306 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18379 LenP2D= 56869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.07D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 303 304 304 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1077.30166154887 -1077.41776371836 -0.116102169490 -1077.61129403708 -0.193530318715 -1076.57196768816 1.039326348915 -1077.61210846486 -1.040140776695 -1077.72913097882 -0.117022513967 -1077.73136506578 -0.002234086955 -1077.73173878933 -0.000373723553 -1077.73180880567 -0.000070016339 -1077.73181669623 -0.000007890562 -1077.73186150383 -0.000044807597 -1077.73189048156 -0.000028977732 -1077.73188736128 0.000003120285 -1077.73189081225 -0.000003450974 -1077.73189091293 -0.000000100685 -1077.73189091392 -0.000000000988 -1077.73189091407 -0.000000000147 -1077.73189091407 0.000000000003 -1077.73189091415 -0.000000000082 -1077.73189091 19 1.073422207614e+03 -7.124698445190e+03 2.663346402652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -4.26189271e-01 7.90510924e-01 7.49306066e-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 8 6 6 6 6 6 6 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 0.037836015 -0.025546312 -0.065010497 0.002688558 0.006327614 -0.017342131 -0.008092018 -0.004660907 -0.013958740 -0.001409101 0.002240437 -0.001355770 0.008464482 -0.006958608 -0.007159830 0.005967421 -0.002259428 -0.000082950 -0.009837654 0.010859933 0.011349069 -0.000877160 -0.006456595 0.000857939 -0.032347875 0.020438156 0.055967439 0.007345986 0.009106382 0.011230659 0.005547214 0.005159264 -0.001622333 -0.005850663 0.003046869 -0.000804947 0.007977580 -0.004373824 -0.000882517 0.016962626 -0.003082937 -0.000530607 -0.016139491 0.000541944 -0.001742992 -0.000277323 0.002635930 -0.002061068 0.016799214 0.000512346 0.003907396 0.008857174 0.008149592 0.010662194 -0.007275788 -0.007233015 0.005264243 -0.004028338 -0.009494867 0.005405188 0.001584570 -0.009120760 0.004386118 -0.016107206 -0.000377928 -0.003143615 0.002086965 -0.005999057 -0.017355476 0.000803163 0.002623483 0.007511972 -0.011268140 -0.007414371 -0.010350647 0.002642465 0.000743315 0.011253434 0.001361014 0.008550935 -0.004537524 0.004207493 0.001958923 0.005344583 -0.002396013 -0.004264304 0.003553004 0.001343885 -0.000960818 -0.000870393 -0.002677763 0.000687598 -0.000181376 0.003381514 -0.000707246 -0.000340070 -0.002664844 -0.001842270 -0.001802364 -0.002974563 0.003381445 0.003421263 0.001384116 0.002818738 0.003325367 -0.002613501 0.003106082 0.003214898 -0.001201969 -0.001979422 0.000758180 -0.002981492 -0.002494160 0.001714972 0.001458036 -0.004327250 0.002270613 -0.001512336 -0.002858064 -0.003638151 -0.004306730 0.005420218 -0.002023507 0.001753604 0.004245610 -0.000228576 -0.000991543 0.002771834 0.003385994 0.000913629 0.004133353 0.001355294 -0.004774199 0.000902554 0.000353249 0.000415580 -0.000761178 0.004790957 -0.002311230 0.001336549 -0.004154112 0.000408746 0.001040753 0.004188379 0.002725891 0.000433460 -0.004292210 0.065010497 0.010366862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1077.75155184114 -1077.75162342734 -0.000071586206 -1077.75162581424 -0.000002386892 -1077.75162301095 0.000002803283 -1077.75177068492 -0.000147673963 -1077.75178517245 -0.000014487536 -1077.75177850973 0.000006662727 -1077.75178787370 -0.000009363970 -1077.75178812474 -0.000000251046 -1077.75178812839 -0.000000003650 -1077.75178812860 -0.000000000208 -1077.75178812862 -0.000000000019 -1077.75178812862 -0.000000000004 -1077.75178813 13 1.072063096216e+03 -7.023957465443e+03 2.613958266202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. (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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0.81399 0.75139 0.57564 0.92942 0.78603 0.89832 0.19242 0.22813 0.11435 1.17441 0.81391 0.75383 0.42130 0.81870 0.86377 0.89132 0.03455 -0.03238 -0.07880 1.17440 0.81413 0.75289 0.52625 0.90452 0.78416 0.92091 -0.00643 0.23105 0.14651 1.17438 0.81399 0.75199 0.56080 0.91901 0.78721 0.90582 0.16280 0.24127 0.11997 1.17443 0.81409 0.75614 0.54502 0.82713 0.92671 0.84619 0.16824 0.04057 0.14100 1.17438 0.81395 0.75294 0.56302 0.82792 0.89268 0.89173 0.13095 0.19995 0.12527 1.17440 0.81413 0.75309 0.54153 0.82556 0.94066 0.84373 0.12305 0.14695 0.08952 1.17441 0.81410 0.75382 0.53817 0.90188 0.78038 0.92295 -0.00961 0.22870 0.16299 1.17417 0.81428 0.72189 0.73635 0.92776 0.93619 0.87450 0.25300 0.19512 0.17513 1.17442 0.81400 0.75475 0.56326 0.82526 0.88259 0.89460 0.22447 0.18663 0.11363 1.17441 0.81414 0.75387 0.53790 0.91203 0.77902 0.91469 0.07635 0.20173 0.08063 1.17439 0.81412 0.75269 0.53245 0.82860 0.87227 0.91354 0.15870 0.04205 0.16725 1.17419 0.81429 0.72214 0.73808 0.92008 0.88908 0.92303 0.24063 0.18209 0.22423 0.51170 0.24821 0.51055 0.24263 0.51702 0.24485 0.51466 0.23400 0.51326 0.21833 0.51739 0.22895 0.51580 0.24567 0.51632 0.25761 0.51604 0.24728 0.51486 0.21990 0.51578 0.25501 0.51550 0.25183 0.51580 0.25306 0.51199 0.27119 0.50515 0.24592 0.50880 0.23356 0.51658 0.24943 0.51611 0.25569 0.51578 0.25180 0.50763 0.25834 0.51218 0.25907 0.50841 0.25606 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 O C C C C C C 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 -0.208971 -0.729156 0.459740 0.335601 0.168270 0.140166 0.387505 0.227334 -0.085401 -0.486643 0.142999 -0.371420 -0.362521 -0.378132 -0.464070 0.339392 -0.248370 -0.437254 -0.239505 -0.372809 -0.252621 -0.267774 -0.808380 -0.433604 -0.244761 -0.256056 -0.827834 0.240087 0.246820 0.238124 0.251341 0.268410 0.253654 0.238528 0.226074 0.236680 0.265245 0.229215 0.232663 0.231135 0.216827 0.248925 0.257638 0.233990 0.228206 0.232417 0.234029 0.228743 0.235526 0.00000 7.93427198e-02 6.62915411e-01 9.06280216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2017 1.6850 2.3035 2.8611 -144.5386 -149.8997 -151.3947 6.9660 2.9868 -5.1032 4.0724 -1.2887 -2.7837 6.9660 2.9868 -5.1032 -42.2083 -60.7662 19.0529 30.1543 59.6886 6.1738 -18.5897 19.6577 10.2897 -18.7445 -7914.3672 -3120.6141 -2304.7055 -169.0184 585.2698 -83.3110 86.7074 509.6470 161.4194 -1886.9654 -1652.5327 -958.8246 78.2274 86.3397 -17.0052 0 -1077.7517881 7.632E-9 8.132E-6 3.0277273,-0.9581117,-2.0696157,5.1790814,2.2206166,-3.7940736 C01 [X(C26H22O1)] 0.0793427 0.6629154 0.9062802 @ 0.000004304 0.000012617 -0.000020652 0.000011927 -0.000002780 0.000004514 -0.000012841 0.000007671 -0.000009735 0.000034365 -0.000005979 0.000011637 0.000005119 0.000009081 0.000005488 -0.000004095 0.000018286 -0.000002738 0.000000539 0.000003020 0.000005691 0.000018646 0.000001243 -0.000009643 -0.000000133 0.000009449 0.000015408 -0.000001278 -0.000012624 0.000008984 -0.000028024 -0.000008982 -0.000000007 -0.000011854 0.000006714 -0.000015124 0.000003372 -0.000004481 -0.000012222 -0.000006020 0.000000511 0.000002507 -0.000002121 -0.000000574 0.000004147 0.000004410 0.000004040 -0.000004589 0.000002185 -0.000001147 0.000001952 -0.000001386 0.000001619 0.000001419 -0.000006767 -0.000012974 -0.000006465 0.000024599 -0.000003286 0.000005625 -0.000004142 0.000004694 -0.000005813 -0.000001102 0.000005422 -0.000000053 -0.000012614 -0.000002821 0.000018070 0.000007890 -0.000000325 -0.000015276 -0.000004519 0.000006441 0.000000525 -0.000009615 -0.000018254 0.000010381 0.000003187 0.000002087 0.000012220 -0.000012912 -0.000016146 0.000009465 -0.000007942 0.000001423 -0.000005025 -0.000000813 -0.000002717 0.000001235 0.000003194 -0.000002475 0.000003395 -0.000004516 -0.000001808 -0.000003862 -0.000005631 0.000002522 -0.000004563 0.000000687 -0.000000897 0.000002289 0.000004319 -0.000004182 0.000004503 0.000000798 0.000004174 0.000006513 -0.000004053 -0.000000894 -0.000000870 0.000000904 -0.000000783 -0.000003558 0.000000107 -0.000001576 -0.000008079 -0.000000233 0.000004743 0.000001072 -0.000006229 -0.000007701 -0.000000206 0.000007331 -0.000001794 -0.000010336 0.000006287 0.000010587 -0.000002820 -0.000001282 -0.000002060 0.000002374 0.000000546 0.000004195 0.000002720 0.000001130 -0.000005882 -0.000002720 0.000005782 0.000005615 0.000000171 -0.000000034 -0.000002455 0.000002682 -0.000001474 -0.000000557 -0.000000633 328.2775999999998 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264435 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2775999999998 0 1 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30466.inp" -scrdir="/scratch/" chk=000264435-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 000264435 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 16 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000049 0.073742 0.024732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.829352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.1843542025 314 736 314 93 93 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 49 49 49 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 0 328.2775999999998 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.168687 0.000000 5.358682 1.525248 0.000000 3.612691 1.536864 2.581024 0.000000 5.499195 2.589810 1.447316 3.297541 0.000000 2.401672 2.603556 3.833119 1.429258 4.324832 0.000000 6.905589 3.909697 2.499907 4.630281 1.451274 5.726177 0.000000 2.423719 3.191944 4.643234 3.239173 5.345828 2.606421 6.766396 0.000000 1.272600 3.110875 4.460030 2.600709 4.886461 1.512839 6.335320 1.503414 0.000000 6.637841 2.531756 1.400860 3.580729 2.454820 4.944025 2.835589 5.612323 5.636557 0.000000 3.004493 4.031028 5.299643 4.431492 5.866598 3.885681 7.213603 1.433406 2.572073 6.251010 0.000000 4.767189 2.547810 2.986907 1.418186 3.617971 2.443388 4.680022 4.588862 3.867577 3.664134 5.834021 0.000000 2.893281 3.896160 4.963371 2.466793 5.318233 1.421926 6.628747 3.723639 2.488155 6.020289 5.012218 2.806778 0.000000 4.613351 3.012421 2.529184 3.345988 1.436014 3.932594 2.477567 5.033327 4.303246 3.787308 5.483531 3.880784 4.816650 0.000000 7.942309 4.390237 2.865522 5.244413 2.494054 6.516053 1.434555 7.452078 7.207656 2.446616 7.929653 5.128282 7.448240 3.790953 0.000000 4.387327 4.823832 6.042222 5.423281 6.780188 5.043148 8.048487 2.462296 3.860612 6.759870 1.429924 6.779127 6.180916 6.603845 8.584314 0.000000 7.830024 3.862932 2.472982 4.824801 2.856580 6.194150 2.454351 6.965725 6.917306 1.430005 7.517898 4.705688 7.190549 4.291628 1.394226 8.019981 0.000000 7.444797 5.080892 3.808132 5.642697 2.491252 6.557778 1.434503 7.676737 7.092627 4.269998 8.029540 5.681724 7.336982 2.833673 2.497519 8.960842 3.768706 0.000000 5.039719 3.861374 4.355136 2.469597 4.786056 2.833820 5.776545 5.292651 4.343091 5.027773 6.627886 1.410747 2.434874 4.805452 6.290813 7.646946 5.967296 6.599693 0.000000 3.595931 3.350832 4.847015 3.354815 5.851159 2.990684 7.223548 1.423206 2.499470 5.534725 2.477998 4.494379 3.982321 5.833118 7.678629 2.837154 6.955524 8.308128 5.185729 0.000000 4.265026 4.396193 5.187326 2.860522 5.528190 2.464144 6.667705 4.944669 3.805649 6.067131 6.285118 2.446066 1.407760 5.213468 7.367032 7.393092 7.108063 7.373952 1.414436 4.978514 0.000000 5.402326 4.409499 3.803599 4.636156 2.467759 5.066755 2.845832 6.199146 5.359942 4.922109 6.518114 5.029906 5.756568 1.397203 4.280370 7.682183 5.124839 2.445923 5.761274 7.120044 6.091335 0.000000 2.913903 4.681243 5.722870 5.077190 5.927739 4.453134 7.205719 2.586003 3.049480 6.830237 1.519063 6.480972 5.494525 5.256355 8.115220 2.542675 7.954723 7.774515 7.234742 3.885076 6.814251 6.021412 0.000000 5.101378 4.921952 6.196659 5.474835 7.180210 5.226698 8.434516 2.820890 4.320211 6.697382 2.463105 6.697068 6.310475 7.222132 8.783775 1.417159 8.015131 9.504106 7.549833 2.431387 7.387402 8.432828 3.846112 0.000000 6.814157 5.284576 4.311831 5.651952 2.864891 6.292663 2.462861 7.444185 6.692960 5.121653 7.738015 5.833124 6.972922 2.454195 3.775000 8.807070 4.917132 1.395963 6.599363 8.270264 7.131343 1.430077 7.268908 9.508822 0.000000 4.796479 4.281307 5.659101 4.587126 6.770629 4.384372 8.062474 2.457328 3.803432 6.119458 2.862915 5.669013 5.368451 6.894281 8.363071 2.466904 7.510279 9.212636 6.433847 1.405707 6.310842 8.193599 4.381639 1.412161 9.274968 0.000000 5.441022 6.035408 7.085003 6.775995 7.687578 6.411850 8.852864 3.868025 5.138089 7.769711 2.567249 8.156421 7.555589 7.463761 9.397243 1.519589 8.914464 9.659411 9.068170 4.356214 8.807287 8.399643 2.951074 2.533828 9.463609 3.845288 0.000000 3.583572 1.104637 2.162692 2.172837 2.840482 2.707597 4.212370 2.598334 2.654669 3.279622 3.153500 3.434084 4.108017 2.895525 4.876606 4.038581 4.511935 5.222949 4.621784 3.152086 4.894841 4.221438 3.642718 4.407807 5.233258 4.044501 5.144957 0.000000 4.755738 1.107204 2.147708 2.162285 3.472323 3.150509 4.639957 3.229794 3.564584 2.583094 4.065132 3.009992 4.412298 4.078763 4.833297 4.558722 4.008506 5.923509 4.303402 2.955466 4.880691 5.471656 5.005279 4.364386 6.268324 3.623700 5.816812 1.759030 0.000000 6.870610 2.716499 2.159004 3.733954 3.449656 5.071535 3.932383 5.519134 5.748876 1.096923 6.207833 3.820772 6.149630 4.681720 3.431386 6.539803 2.185217 5.366808 5.162005 5.174858 6.196700 5.904716 7.006858 6.255770 6.195742 5.590103 7.605490 3.530372 2.305608 0.000000 5.704832 2.717601 2.645681 2.168565 3.353278 3.434020 4.161648 5.314417 4.760903 2.963969 6.471153 1.095648 3.901802 3.988258 4.357652 7.310181 3.847749 5.269192 2.173081 5.136281 3.436786 5.112885 7.131533 7.167868 5.671301 6.165534 8.640299 3.750804 3.061772 3.145838 0.000000 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8.052307 5.387072 2.165698 8.683704 1.095465 4.659942 6.684660 7.606480 7.896545 6.195815 8.843394 8.550855 5.894784 8.029136 9.556391 5.410367 4.666278 2.503879 4.517752 9.088735 6.028450 2.508122 0.000000 8.541346 6.046926 4.680828 6.641269 3.478719 7.612579 2.183944 8.730254 8.179523 4.898025 9.059674 6.573982 8.365446 3.930479 2.713115 9.938259 4.101738 1.096826 7.466670 9.318323 8.317927 3.445654 8.800810 10.457204 2.168353 10.176970 10.589401 6.234843 6.817904 5.975321 6.051035 9.180854 5.024383 2.471752 4.808844 0.000000 3.834253 3.301898 4.775888 2.921965 5.832707 2.614586 7.186680 2.178217 2.674265 5.403621 3.463927 3.815107 3.385582 5.881946 7.592732 3.932332 6.828150 8.305483 4.355538 1.095255 4.182118 7.192482 4.761503 3.428295 8.314138 2.173651 5.451452 3.432702 2.903928 5.000641 4.501276 3.814996 5.075868 8.679895 7.450804 9.302892 0.000000 6.109613 4.722491 4.985231 3.456200 5.364894 3.929671 6.150442 6.363795 5.438836 5.459091 7.703995 2.174801 3.431349 5.506863 6.531562 8.689118 6.223095 6.929835 1.095904 6.171934 2.181994 6.356183 8.319103 8.526805 7.026096 7.362278 10.117910 5.571396 5.105793 5.584845 2.499083 4.347802 5.267751 7.337105 6.838293 7.690374 5.284816 0.000000 4.945061 5.491272 6.244117 3.955751 6.512075 3.455172 7.587977 5.841070 4.663865 7.095051 7.170898 3.441730 2.175773 6.131170 8.297322 8.285473 8.080763 8.202992 2.184784 5.857713 1.095249 6.881335 7.657187 8.266785 7.897197 7.167781 9.695484 5.970396 5.958098 7.219646 4.345263 2.518434 5.506540 9.198476 8.845664 9.114542 5.027162 2.521784 0.000000 5.144056 5.042118 4.689127 5.088242 3.458435 5.226686 3.941299 6.326134 5.360922 5.900380 6.575731 5.564929 5.775888 2.162776 5.375846 7.826157 6.196127 3.433860 6.122175 7.386215 6.216124 1.095492 5.886141 8.692715 2.189860 8.509306 8.485591 4.715414 6.129360 6.834159 5.821495 6.178549 2.476602 5.986305 7.274357 4.346245 7.495963 6.762902 6.912321 0.000000 3.958857 5.102644 5.956687 5.759608 6.106166 5.334172 7.258973 3.421471 4.023097 6.971712 2.174921 7.161026 6.466991 5.521849 8.116734 2.713620 7.992722 7.785091 8.039117 4.596276 7.740027 6.204760 1.104226 4.096374 7.329227 4.872354 2.614276 4.013442 5.381152 7.174516 7.694104 6.483157 4.826418 9.045533 8.845094 8.750742 5.540749 9.104569 8.627236 6.120091 0.000000 3.050463 5.634986 6.737341 5.836572 6.901870 4.996856 8.194016 3.169155 3.506128 7.877705 2.172346 7.213681 5.834054 6.114234 9.157169 3.016847 9.020323 8.690752 7.815095 4.427608 7.214633 6.778656 1.107070 4.305700 8.075698 4.886945 3.223749 4.640583 5.956408 8.038150 7.956666 5.565523 5.199417 10.142739 9.920357 9.726927 5.280049 8.908031 7.951070 6.497765 1.783108 0.000000 2.353333 4.275116 5.202047 4.552655 5.204770 3.930442 6.481559 2.739501 2.661519 6.432945 2.189019 5.903115 4.929600 4.359865 7.514094 3.449665 7.494333 6.943127 6.616075 4.144532 6.203687 5.035707 1.099468 4.631068 6.333248 4.919184 4.001446 3.252495 4.827852 6.754589 6.567696 4.913611 3.476741 8.486324 8.455414 7.989197 4.842369 7.683212 7.040466 4.832113 1.794268 1.762028 0.000000 6.175310 5.834008 7.022786 6.472489 8.053506 6.294232 9.240707 3.917677 5.416480 7.378758 3.451071 7.646288 7.363905 8.181347 9.485580 2.171452 8.647160 10.340286 8.522256 3.425395 8.403484 9.389473 4.712996 1.096818 10.411027 2.175400 2.714487 5.356593 5.172652 6.848952 8.047203 7.532383 7.490982 10.483035 9.085769 11.253405 4.335814 9.465883 9.272160 9.680205 4.798231 5.107832 5.580551 0.000000 7.536889 6.351595 5.407428 6.654301 3.960427 7.198778 3.457714 8.360294 7.550091 6.191497 8.591804 6.806581 7.785489 3.440923 4.662026 9.687968 5.892114 2.166947 7.464879 9.256895 7.927984 2.191038 7.987328 10.464353 1.095610 10.277387 10.266924 6.249556 7.349553 7.272798 6.670398 8.366182 4.335832 4.811791 6.819534 2.505089 9.315863 7.844252 8.614979 2.515836 8.012861 8.723494 7.020634 11.369369 0.000000 5.718659 4.853764 6.164774 5.099368 7.395839 5.019251 8.630606 3.451397 4.672526 6.427984 3.958108 5.988473 5.884029 7.660114 8.785595 3.457124 7.803226 9.859715 6.698419 2.175509 6.660545 9.002530 5.476781 2.180944 10.027212 1.095251 4.714418 4.819505 4.032326 5.739682 6.404048 6.200688 6.954816 9.826211 8.200312 10.786944 2.510643 7.529785 7.467751 9.382502 5.945686 5.960021 5.998067 2.509042 11.059844 0.000000 5.730542 5.929871 6.780632 6.854748 7.271987 6.646206 8.327209 4.268559 5.433395 7.437193 2.939554 8.232031 7.883341 7.083066 8.861693 2.186102 8.464234 9.070643 9.248261 4.878565 9.098482 7.938839 3.002933 3.240659 8.902745 4.477257 1.107246 4.984001 5.785971 7.368210 8.622078 7.991984 6.505963 9.762722 9.106457 9.949241 5.954798 10.283605 10.039633 8.064903 2.301344 3.484007 3.928995 3.431960 9.673051 5.360349 0.000000 6.397549 6.742270 7.787148 7.519819 8.504175 7.213805 9.634560 4.634033 6.007445 8.329474 3.477871 8.857947 8.346408 8.398308 10.060413 2.173053 9.470836 10.511790 9.783414 4.841703 9.559988 9.383104 4.039604 2.615646 10.404309 4.026483 1.103148 5.942204 6.369566 8.046091 9.296529 8.380459 7.727039 11.003389 10.018298 11.411970 5.915936 10.808561 10.443215 9.522577 3.702686 4.254910 5.088768 2.328520 11.233537 4.698867 1.783644 0.000000 5.366423 6.679403 7.767599 7.269244 8.245649 6.716802 9.444671 4.217618 5.315084 8.576363 2.856703 8.673339 7.746307 7.842167 10.111599 2.185539 9.724339 10.144115 9.480107 4.890220 9.071402 8.672389 2.840323 3.309955 9.804701 4.534411 1.105690 5.729791 6.583413 8.483740 9.250825 7.617169 7.073365 11.072481 10.430307 11.100520 5.964857 10.556621 9.892801 8.619113 2.560216 2.731737 3.931654 3.542316 10.538723 5.439538 1.776112 1.786166 0.000000 C26H22O 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 0 328.2775999999998 AuxInfo=1/0/N:27,23,25,19,22,21,26,17,24,18,12,15,10,14,13,20,2,16,11,7,3,4,8,5,6,9,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:49O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1s6s8;s3;s8;s4;s6;s5;s7;s11;s10s15;s7;s12;s8;s13s19;s14;s11;s16;s18s22;s20s24;s16;s2;s2;s10;s12;s13;s14;s15;s17;s18;s20;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2618061 0.1304370 0.1169150 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= 21321 NPrTT= 109444 LenC2= 18379 LenP2D= 56869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.07D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 305 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1077.34296354016 -1077.48365823188 -0.140694691722 -1077.57477893349 -0.091120701608 -1076.44996158698 1.124817346515 -1077.63436017077 -1.184398583798 -1077.73425689759 -0.099896726811 -1077.75046745172 -0.016210554130 -1077.75142562391 -0.000958172196 -1077.75167912054 -0.000253496630 -1077.75172164316 -0.000042522619 -1077.75181064521 -0.000089002052 -1077.75183607735 -0.000025432134 -1077.75182317145 0.000012905893 -1077.75183741340 -0.000014241948 -1077.75183804308 -0.000000629676 -1077.75183804733 -0.000000004248 -1077.75183804745 -0.000000000125 -1077.75183804752 -0.000000000073 -1077.75183804759 -0.000000000065 -1077.75183805 19 1.072062840416e+03 -7.023957209881e+03 2.613958177215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.27D+02 1.21D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.04D+02 2.45D+00. 147 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 8.06D-01 6.47D-02. 147 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.02D-04 9.82D-04. 102 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 5.70D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 7.18D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 4.01D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 703 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.351 -14.826 256.762 -3.776 5.539 292.178 522.397 -19.404 457.355 3.943 28.593 693.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10561S 2018-02-27T03:19:24.000+01:00 -18.75169 -9.98741 -9.92617 -9.92546 -9.92076 -9.91944 -9.91792 -9.91698 -9.91547 -9.91499 -9.91235 -9.91193 -9.91184 -9.91064 -9.90987 -9.90875 -9.90722 -9.90666 -9.90558 -9.90534 -9.90521 -9.90495 -9.90474 -9.90446 -9.90211 -9.89653 -9.88546 -0.94493 -0.79695 -0.79001 -0.78338 -0.74689 -0.72309 -0.71530 -0.70433 -0.68937 -0.68459 -0.66978 -0.65687 -0.64022 -0.61815 -0.61322 -0.58422 -0.56219 -0.55317 -0.54792 -0.54191 -0.52404 -0.51599 -0.49336 -0.46287 -0.45897 -0.45384 -0.44162 -0.43824 -0.43008 -0.42071 -0.41361 -0.40319 -0.39072 -0.38801 -0.38506 -0.38052 -0.37724 -0.37173 -0.36912 -0.36282 -0.36209 -0.35822 -0.35646 -0.34786 -0.34522 -0.34322 -0.34101 -0.33171 -0.32531 -0.31911 -0.31201 -0.31029 -0.30624 -0.30289 -0.29747 -0.29348 -0.28795 -0.28476 -0.25075 -0.23203 -0.22883 -0.22363 -0.21935 -0.21905 -0.19782 -0.19241 -0.09712 -0.07015 -0.04769 -0.04428 -0.03991 -0.03711 -0.00672 0.00009 0.04767 0.07796 0.08210 0.08588 0.09631 0.10008 0.10157 0.10726 0.11322 0.11933 0.12344 0.12541 0.12868 0.13229 0.13568 0.13697 0.13980 0.14280 0.14356 0.14596 0.14985 0.15332 0.15481 0.16406 0.16637 0.17752 0.17994 0.18898 0.19309 0.19794 0.20187 0.20458 0.21188 0.21782 0.22108 0.22400 0.22902 0.23385 0.23499 0.24306 0.24395 0.25262 0.25698 0.25917 0.27009 0.27275 0.27993 0.28178 0.28926 0.29281 0.29918 0.30358 0.30883 0.31370 0.31501 0.32108 0.32482 0.32748 0.33208 0.33271 0.34350 0.34575 0.34828 0.35434 0.35656 0.35835 0.36343 0.36509 0.36826 0.37116 0.37613 0.37994 0.38045 0.38391 0.38727 0.39010 0.39343 0.39813 0.40233 0.40419 0.40766 0.41225 0.41312 0.41963 0.42316 0.42944 0.43241 0.43531 0.44266 0.44438 0.45199 0.45836 0.46152 0.47209 0.47854 0.48598 0.49039 0.49312 0.50428 0.51143 0.51556 0.52948 0.53681 0.54625 0.55232 0.55558 0.56907 0.57965 0.58058 0.58816 0.59346 0.59758 0.61084 0.62106 0.62280 0.62962 0.63459 0.64233 0.64524 0.65581 0.67031 0.68399 0.68740 0.70146 0.71982 0.73296 0.74271 0.74763 0.75326 0.77189 0.78344 0.80380 0.81983 0.83445 0.85530 0.87253 0.87970 0.89601 0.90440 0.91199 0.92304 0.93724 0.94437 0.95184 0.95742 0.96003 0.96927 0.97684 0.98713 0.98974 0.99939 1.01011 1.01606 1.03606 1.05490 1.06017 1.07965 1.08726 1.09736 1.12813 1.13648 1.13923 1.15181 1.15981 1.16605 1.17370 1.18779 1.20267 1.21311 1.22180 1.23011 1.24412 1.25327 1.26013 1.28199 1.29434 1.32649 1.33764 1.36058 1.38725 1.45179 1.47006 1.48056 1.49421 1.50782 1.70832 22.27119 22.36556 22.42357 22.47789 22.54252 22.56244 22.57257 22.57815 22.58268 22.59059 22.61524 22.62317 22.63689 22.64710 22.66732 22.67795 22.68931 22.69516 22.70460 22.72071 22.72706 22.73452 22.77433 22.79360 22.79962 22.80225 41.55995 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 O C C C C C C 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 -0.208931 -0.729001 0.459537 0.335170 0.168394 0.140350 0.387687 0.227382 -0.085649 -0.486622 0.143288 -0.371462 -0.362544 -0.378058 -0.464147 0.339422 -0.248400 -0.437354 -0.239363 -0.372968 -0.252604 -0.267798 -0.808287 -0.433633 -0.244725 -0.256125 -0.827803 0.240090 0.246839 0.238109 0.251401 0.268438 0.253601 0.238565 0.226080 0.236717 0.265301 0.229158 0.232690 0.231120 0.216771 0.248890 0.257628 0.233987 0.228188 0.232434 0.234002 0.228733 0.235500 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 26 27 O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.208931 -0.242072 0.459537 0.335170 0.168394 0.140350 0.387687 0.227382 -0.085649 -0.248512 0.143288 -0.120061 -0.094106 -0.124457 -0.225582 0.339422 -0.022320 -0.200637 -0.010206 -0.107667 -0.019914 -0.036678 -0.084998 -0.199645 -0.016537 -0.023690 -0.129567 0.00000 -1.76306630e-02 -4.78764690e-01 -1.01851577e+00 3.00351070e+02 -1.48255085e+01 2.56762319e+02 -3.77600841e+00 5.53884744e+00 2.92177596e+02 -5.0591 -0.0004 0.0004 0.0006 3.0438 7.8150 13.6728 17.8018 27.2370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6005 17.4267 27.0996 42.0576 49.7762 62.1681 72.9783 107.0117 111.7211 138.1964 152.3489 162.3158 177.8917 197.2317 216.3983 249.0577 251.6493 265.0675 290.4019 306.5954 351.5477 362.7120 410.3908 418.9644 424.9756 450.3831 468.9747 472.6403 478.5710 502.5035 507.3380 510.6855 514.0534 527.8626 567.3700 578.5348 611.8065 624.0077 646.2143 666.2266 695.8473 708.3357 740.4997 746.1365 752.2691 765.9473 784.1260 788.7531 792.8724 802.7500 813.6664 818.4458 829.0251 865.9522 881.1174 888.7585 916.6917 923.5449 930.4946 942.5013 960.7959 970.2044 983.5857 984.2225 993.3714 994.3107 998.1077 1022.1505 1025.6586 1041.7443 1047.6937 1052.8893 1067.2307 1076.9955 1092.5184 1098.9046 1150.1026 1170.3133 1172.1345 1176.1208 1180.4775 1185.4794 1194.0348 1197.7397 1216.5328 1237.0748 1248.1198 1257.2657 1266.5619 1275.3710 1283.1108 1313.0605 1366.8951 1373.3631 1379.8599 1397.3346 1406.2085 1407.9331 1418.5944 1426.3784 1433.9970 1439.9262 1440.9125 1455.0654 1460.0588 1461.1608 1468.4927 1472.2890 1476.2834 1482.5434 1517.3493 1538.1342 1574.3234 1588.9117 1589.1990 1596.4196 1598.7272 1607.5399 1633.1750 2974.2791 2985.1666 2988.9732 3044.3889 3050.1188 3060.9568 3086.0045 3115.9214 3117.4508 3120.4495 3121.5824 3126.1907 3126.5445 3134.9058 3136.5966 3138.5981 3149.5599 3151.0108 3154.3925 3158.7459 3165.4038 3166.2633 4.8012 3.9387 4.0524 3.6140 3.8468 3.9794 1.5860 3.6739 4.2929 4.2915 4.3188 1.0850 4.0814 4.0444 3.9820 4.5593 3.4696 3.7162 2.8896 4.6153 2.5364 5.7521 3.5292 3.3510 3.1328 3.0901 3.5730 3.3023 4.3718 5.6331 5.0417 4.6703 3.5839 3.5941 4.5576 5.2379 3.9333 5.8868 4.6655 4.2455 4.7948 3.1633 1.5032 1.8917 1.7828 4.4196 4.0932 1.6836 2.5908 2.0256 2.7994 2.1717 3.0921 3.1962 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