Gaussian 09 GINC-KIMIK2159 CBGUSER 000116135 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12293.inp" -scrdir="/scratch/" chk=000116135.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116135 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 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 15 15 16 17 17 18 19 19 20 20 21 21 22 16 18 49 4 5 16 6 7 23 8 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 17 18 19 20 21 45 22 46 22 47 48 1.2305 1.3629 0.9726 1.4429 1.443 1.4044 1.5309 1.5306 1.0947 1.5309 1.5306 1.0935 1.5265 1.0944 1.097 1.5265 1.097 1.0944 1.5264 1.0953 1.0972 1.5265 1.0971 1.0951 1.526 1.096 1.097 1.5261 1.097 1.0958 1.5261 1.0959 1.0971 1.526 1.0971 1.0959 1.0957 1.097 1.0958 1.097 1.4715 1.387 1.3876 1.3948 1.3949 1.0865 1.395 1.0868 1.3947 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 18 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 14 14 35 8 8 8 15 15 37 9 9 9 15 15 39 10 10 10 11 11 41 12 12 12 13 13 43 1 1 3 16 16 18 2 2 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 5 16 16 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 11 41 42 41 42 42 13 43 44 43 44 44 3 17 17 18 19 19 17 20 20 21 45 45 22 46 46 22 47 47 21 48 48 109.0794 116.0737 119.7708 124.1555 110.7351 110.5181 110.9998 111.3423 106.5233 106.5808 110.7292 110.5154 110.5297 111.3452 106.7995 106.787 111.6061 112.3315 109.9817 107.6396 109.1432 105.9283 111.6299 110.0256 112.3545 109.1181 107.5949 105.902 111.6049 112.3646 109.724 107.5752 109.2557 106.1231 111.6264 109.7657 112.392 109.2347 107.5034 106.1212 111.6255 109.7037 109.4114 109.685 109.4264 106.8703 111.6623 109.3925 109.7124 109.4074 109.6833 106.8621 111.6296 109.7194 109.4018 109.6889 109.4131 106.8692 111.6692 109.3779 109.7093 109.4049 109.6946 106.8639 111.6259 109.6756 109.4002 109.6717 109.3949 106.9576 111.6245 109.674 109.3951 109.67 109.3951 106.9677 124.9998 116.2578 118.7378 120.359 118.5541 121.0869 121.4363 119.099 119.4647 119.4482 121.0464 119.5054 119.9995 120.8083 119.1922 120.0045 119.9974 119.9982 119.9962 120.0099 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 49 49 5 5 5 16 16 16 4 4 4 16 16 16 4 4 5 5 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 1 1 3 3 16 16 19 19 16 16 18 18 2 2 17 17 17 17 45 45 18 18 46 46 19 19 47 47 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 17 20 6 7 23 6 7 23 8 9 24 8 9 24 1 17 1 17 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 41 42 11 41 42 11 41 42 10 41 42 10 41 42 10 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 18 19 18 19 2 20 2 20 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48 -179.7647 0.1977 118.1895 -117.9495 0.0868 -61.8605 62.0005 -179.9632 -61.9257 61.9331 179.9291 118.1267 -118.0145 -0.0184 -0.0094 179.1781 179.9363 -0.8761 177.7903 56.79 -60.9235 54.4033 -66.597 175.6895 -61.413 177.5867 59.8732 -177.8516 60.848 -56.8757 -54.341 -175.6414 66.6349 61.4399 -59.8604 -177.5842 177.7871 56.8475 -60.9612 54.4057 -66.534 175.6573 -61.819 177.2413 59.4326 -177.8426 60.8896 -56.9611 -54.3394 -175.6072 66.5422 61.893 -59.3748 -177.2254 -54.5299 -176.3238 66.738 69.1656 -52.6283 -169.5665 -176.3018 61.9043 -55.0339 54.4156 -66.8396 176.238 176.2412 54.986 -61.9364 -69.2934 169.4514 52.529 -54.5274 -176.3399 66.7198 69.1646 -52.6479 -169.5881 -176.0508 62.1368 -54.8035 54.411 -66.8357 176.2501 175.9866 54.7399 -62.1743 -69.2798 169.4736 52.5593 54.4387 176.1967 -66.7822 176.2434 -61.9985 55.0225 -66.8205 54.9376 171.9586 -54.3835 -176.1438 66.8405 66.8631 -54.8972 -171.9129 -176.2227 62.017 -54.9987 54.431 176.1848 -66.7859 176.2609 -61.9852 55.0441 -66.8098 54.9441 171.9734 -54.3745 -176.1308 66.8423 66.8565 -54.8998 -171.9267 -176.2221 62.0217 -55.0052 -90.7506 89.2574 89.9915 -90.0005 -0.0297 -179.992 179.9621 -0.0002 179.9926 0.071 0.0007 -179.9209 -179.9638 0.0098 -0.0007 179.973 -0.0003 -179.9643 179.9225 -0.0414 0.001 179.9812 -179.973 0.0071 -0.0005 -179.9807 179.9634 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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= 17391 NPrTT= 87279 LenC2= 15738 LenP2D= 49605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.51D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00559 0.00588 0.00596 0.00598 0.00632 0.00688 0.00716 0.01206 0.01287 0.01520 0.01733 0.01952 0.01960 0.01982 0.02012 0.02056 0.02151 0.02157 0.02158 0.02161 0.02196 0.02201 0.02218 0.02641 0.03802 0.03823 0.04007 0.04016 0.04043 0.04155 0.04248 0.04398 0.04822 0.04845 0.04879 0.04907 0.04916 0.05018 0.05150 0.05549 0.05553 0.05636 0.05655 0.05707 0.05734 0.06123 0.06190 0.06687 0.06718 0.07966 0.07987 0.07999 0.08056 0.08078 0.08102 0.08147 0.08162 0.08172 0.08196 0.08389 0.08476 0.08720 0.08754 0.12014 0.12049 0.12057 0.12069 0.14311 0.14698 0.15990 0.15997 0.16016 0.16034 0.16070 0.16178 0.16356 0.17877 0.18977 0.21242 0.21333 0.22026 0.22494 0.22858 0.23579 0.24773 0.25086 0.25791 0.28007 0.28031 0.28134 0.28296 0.28417 0.28480 0.29578 0.29604 0.29636 0.29712 0.29766 0.30563 0.32506 0.33942 0.33958 0.34006 0.34010 0.34012 0.34013 0.34014 0.34020 0.34027 0.34079 0.34136 0.34141 0.34146 0.34156 0.34160 0.34167 0.34197 0.34238 0.34356 0.34430 0.34638 0.35086 0.35195 0.35256 0.35275 0.35314 0.36192 0.36834 0.40996 0.42451 0.43444 0.45776 0.45862 0.46851 0.47447 0.48535 0.51071 0.52750 0.55607 0.88083 RFO step: Lambda=-1.68064774D-07. 1 2 0.00078336 0.00000098 0.00000085 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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-0.00038 -0.00036 -0.00048 -0.00050 -0.00040 -0.00052 -0.00054 0.00009 0.00021 0.00026 0.00019 0.00032 0.00037 0.00017 0.00029 0.00034 -0.00023 -0.00038 -0.00038 -0.00034 -0.00048 -0.00048 -0.00037 -0.00052 -0.00052 0.00013 -0.00002 -0.00018 -0.00033 0.00020 -0.00041 0.00036 -0.00025 0.00017 0.00019 0.00004 0.00006 -0.00025 -0.00006 0.00039 0.00058 0.00004 0.00022 0.00001 0.00019 -0.00031 0.00000 -0.00050 -0.00019 0.00009 -0.00021 -0.00009 -0.00039 2.41401 2.66609 1.86964 2.83351 2.81923 2.61653 2.93264 2.93156 2.09426 2.93428 2.93112 2.08866 2.92524 2.08655 2.09304 2.92437 2.09185 2.08670 2.92698 2.09578 2.09187 2.92509 2.08675 2.09627 2.92480 2.09252 2.09993 2.92481 2.09993 2.09251 2.92445 2.09221 2.09723 2.92430 2.09755 2.09232 2.09308 2.09547 2.09237 2.09742 2.87364 2.68099 2.67663 2.67371 2.66834 2.06981 2.66740 2.07541 2.67168 2.06855 2.06998 1.92922 2.05559 2.08435 2.14313 1.96764 1.95723 1.84281 1.94767 1.87007 1.87030 1.95764 1.96317 1.85712 1.93960 1.86700 1.87261 1.92928 1.89692 1.91040 1.92093 1.92701 1.87834 1.93009 1.90749 1.89796 1.92944 1.92162 1.87615 1.93157 1.91885 1.90971 1.90380 1.92817 1.87078 1.93104 1.89697 1.92034 1.93551 1.89876 1.88063 1.94227 1.91317 1.91546 1.92517 1.90369 1.86234 1.94416 1.91495 1.91325 1.90295 1.92474 1.86195 1.94650 1.91601 1.90575 1.92632 1.90497 1.86223 1.94455 1.90666 1.91692 1.90478 1.92532 1.86372 1.93672 1.92407 1.90429 1.92422 1.90433 1.86875 1.93827 1.92199 1.90688 1.92493 1.90576 1.86440 2.14698 2.05425 2.08110 2.14979 2.06366 2.05856 2.04404 2.12407 2.11507 2.12106 2.06425 2.09770 2.09074 2.09473 2.09771 2.08703 2.09598 2.10007 2.09355 2.08794 2.10167 3.02549 -0.11744 2.01251 -2.05473 -0.02367 -1.11298 1.10297 3.13403 -1.12450 1.07718 3.12281 2.00041 -2.08109 -0.03547 0.05128 -3.13586 -3.07336 0.02268 -3.08662 1.08662 -0.96037 0.97555 -1.13440 3.10180 -1.06671 3.10653 1.05954 3.08343 0.95553 -1.08779 -0.97312 -3.10101 1.13884 1.06900 -1.05889 -3.10222 -3.08851 1.09038 -0.95979 0.98025 -1.12404 3.10898 -1.05859 3.12031 1.07014 3.08720 0.95808 -1.09735 -0.98459 -3.11372 1.11404 1.05081 -1.07832 -3.13374 -0.97527 -3.10962 1.13358 1.12033 -1.01401 -3.05400 -3.09170 1.05714 -0.98285 0.97104 -1.13777 3.10616 3.08597 0.97717 -1.06209 -1.12682 3.04756 1.00829 -0.97040 -3.11102 1.13630 1.14284 -0.99779 -3.03365 -3.08826 1.05430 -0.98156 0.97849 -1.12733 3.11716 3.08484 0.97902 -1.05968 -1.13299 3.04438 1.00567 0.97941 3.11630 -1.11936 3.10681 -1.03948 1.00804 -1.13634 1.00055 3.04808 -0.97756 -3.11437 1.12118 1.13826 -0.99855 -3.04618 -3.10604 1.04033 -1.00730 0.96530 3.10272 -1.13790 3.10000 -1.04576 0.99680 -1.14186 0.99556 3.03813 -0.96887 -3.10458 1.13499 1.13805 -0.99766 -3.04127 -3.10270 1.04477 -0.99884 -1.88738 1.09064 1.29736 -2.00782 -0.14609 2.99683 -3.12456 0.01837 -3.01758 0.10402 -0.03091 3.09069 -3.13969 0.00512 0.00051 -3.13786 0.02434 -3.13293 -3.09688 0.02903 -0.00766 3.14144 3.13071 -0.00337 -0.00450 3.12952 -3.13037 0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000016 0.005205 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.351200e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 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 15 15 16 17 17 18 19 19 20 20 21 21 22 16 18 49 4 5 16 6 7 23 8 9 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 14 35 36 15 37 38 15 39 40 41 42 43 44 17 18 19 20 21 45 22 46 22 47 48 1.2774 1.4108 0.9894 1.4994 1.4919 1.3847 1.5519 1.5513 1.1083 1.5528 1.551 1.1053 1.548 1.1042 1.1076 1.5475 1.107 1.1042 1.5489 1.1091 1.107 1.5479 1.1043 1.1093 1.5477 1.1073 1.1112 1.5478 1.1112 1.1073 1.5476 1.1072 1.1098 1.5475 1.11 1.1072 1.1076 1.1089 1.1073 1.1099 1.5207 1.4187 1.4164 1.4149 1.412 1.0953 1.4115 1.0983 1.4138 1.0946 1.0954 -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 = -0.0001|-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 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 A93 A94 A95 A96 A97 18 4 4 5 3 3 3 6 6 7 3 3 3 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 14 14 35 8 8 8 15 15 37 9 9 9 15 15 39 10 10 10 11 11 41 12 12 12 13 13 43 1 1 3 16 16 18 2 2 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 49 5 16 16 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 11 41 42 41 42 42 13 43 44 43 44 44 3 17 17 18 19 19 17 20 20 21 45 45 22 46 46 22 47 47 21 48 48 110.5409 117.7786 119.4204 122.7942 112.7537 112.1416 105.5789 111.5954 107.1439 107.1489 112.1837 112.4613 106.3985 111.142 106.9729 107.286 110.5402 108.6821 109.4545 110.0642 110.4074 107.6262 110.5866 109.2848 108.7434 110.5477 110.1057 107.4994 110.6715 109.9416 109.415 109.0822 110.4751 107.1893 110.6473 108.6817 110.0251 110.8929 108.8016 107.7461 111.2897 109.6076 109.753 110.2983 109.0759 106.7061 111.3962 109.7203 109.6141 109.0347 110.2744 106.6845 111.531 109.7728 109.1917 110.3683 109.1484 106.6994 111.4212 109.2439 109.8225 109.1374 110.3114 106.7847 110.9706 110.2357 109.1105 110.2448 109.1124 107.0717 111.0573 110.1158 109.2585 110.2868 109.1974 106.8213 123.0073 117.7221 119.2207 123.169 118.2451 117.9468 117.1139 121.7051 121.1809 121.531 118.2628 120.1962 119.7922 120.011 120.1965 119.5742 120.0921 120.3274 119.954 119.6288 120.4159 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 49 49 5 5 5 16 16 16 4 4 4 16 16 16 4 4 5 5 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 3 3 3 9 9 9 24 24 24 3 3 3 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 1 1 3 3 16 16 19 19 16 16 18 18 2 2 17 17 17 17 45 45 18 18 46 46 19 19 47 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 18 18 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 17 20 6 7 23 6 7 23 8 9 24 8 9 24 1 17 1 17 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 41 42 11 41 42 11 41 42 10 41 42 10 41 42 10 41 42 13 43 44 13 43 44 13 43 44 12 43 44 12 43 44 12 43 44 18 19 18 19 2 20 2 20 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 173.0835 -7.0285 115.29 -117.7294 -1.3752 -63.7849 63.1957 179.5499 -64.4421 61.7196 178.9026 114.5993 -119.239 -2.056 2.923 -179.7051 -176.1033 1.2686 -176.8373 62.2698 -55.0167 55.8925 -65.0005 177.7131 -61.106 178.001 60.7146 176.6452 54.7314 -62.3427 -55.7542 -177.668 65.2579 61.2413 -60.6725 -177.7466 -176.978 62.4515 -55.0136 56.1475 -64.423 178.1119 -60.6682 178.7613 61.2961 176.8877 54.9019 -62.8531 -56.3902 -178.376 63.869 60.2338 -61.7519 -179.5069 -55.8701 -178.1496 64.9682 64.1971 -58.0824 -174.9646 -177.1277 60.5928 -56.2894 55.6288 -65.2054 177.9538 176.7971 55.9629 -60.8779 -64.5712 174.5946 57.7538 -55.591 -178.2362 65.1196 65.4899 -57.1553 -173.7996 -176.9313 60.4235 -56.2208 56.0407 -64.6205 178.5737 176.7196 56.0584 -60.7474 -64.9469 174.3918 57.586 56.1022 178.5306 -64.156 177.9816 -59.59 57.7234 -65.1327 57.2957 174.609 -55.9965 -178.4196 64.2606 65.2384 -57.1847 -174.5045 -177.9401 59.6368 -57.6829 55.3028 177.7607 -65.2116 177.6061 -59.936 57.0917 -65.4331 57.0248 174.0525 -55.4988 -177.8576 65.0518 65.2249 -57.1339 -174.2245 -177.7503 59.8909 -57.1997 -108.146 62.49 74.3436 -115.0204 -8.3821 171.7292 -179.0444 1.067 -172.9042 5.9488 -1.7731 177.0799 -179.8767 0.2969 0.0068 -179.8196 1.3924 -179.5165 -177.4388 1.6524 -0.4211 179.9916 179.405 -0.1824 -0.2633 179.3208 -179.3522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366724 0.000000 2.338583 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746928 0.000000 2.340165 3.241173 0.000000 2.827498 4.424715 1.499383 0.000000 3.707467 3.266250 1.491901 2.561053 0.000000 3.035648 5.646393 2.540969 1.551907 3.635390 0.000000 3.061139 4.479677 2.531432 1.551335 3.646523 2.566561 0.000000 4.635824 4.758761 2.527089 3.145316 1.552755 3.721578 4.548490 0.000000 4.705335 3.360400 2.529759 3.123988 1.551044 4.507931 3.745807 2.560099 0.000000 4.320541 6.900881 3.894989 2.547626 4.880710 1.547971 2.990735 4.847278 5.450818 0.000000 4.336444 5.989837 3.888883 2.547512 4.889980 2.989857 1.547534 5.505283 4.845274 2.550627 0.000000 6.022105 5.368781 3.885578 4.581998 2.551109 5.247947 5.872836 1.548899 2.987860 6.276175 6.806015 0.000000 6.073088 4.180006 3.885775 4.567567 2.548506 5.830338 5.277844 2.988692 1.547898 6.752884 6.287159 2.551570 0.000000 4.475625 6.940875 4.397205 2.980930 5.529912 2.555681 2.556954 5.855990 5.833306 1.547740 1.547753 7.273499 7.256425 0.000000 6.686311 5.423049 4.394419 4.928489 2.986884 5.896049 5.945309 2.559967 2.557406 6.741997 6.787204 1.547552 1.547476 7.520182 0.000000 1.277435 2.899645 1.384694 2.491030 2.526053 3.115306 3.097990 3.579681 3.615750 4.555972 4.543269 4.862586 4.886341 4.914508 5.509701 0.000000 2.398242 2.414053 2.507125 3.890191 2.936142 4.525837 4.504825 3.987704 4.034214 6.019285 6.002829 4.928951 4.962461 6.435123 5.649016 1.520669 0.000000 3.447326 1.410805 3.306656 4.700082 3.376685 5.631785 5.061811 4.648701 4.017236 7.052764 6.608865 5.288380 4.740023 7.302158 5.713027 2.585721 1.418737 0.000000 3.047909 3.703155 3.537298 4.836448 3.903479 5.098434 5.617988 4.555825 5.200959 6.631497 7.035374 5.423603 5.969845 7.221543 6.416048 2.521398 1.416448 2.429550 0.000000 4.636526 2.467900 4.649028 6.081187 4.537536 6.935687 6.472777 5.646028 5.148460 8.396423 8.020131 6.038129 5.571993 8.687830 6.500814 3.877520 2.468487 1.414917 2.815507 0.000000 4.349303 4.230772 4.813356 6.184822 4.937675 6.504340 6.918761 5.559719 6.116451 8.040777 8.376580 6.146171 6.647616 8.619046 7.119815 3.834804 2.468191 2.820459 1.412007 2.446243 0.000000 5.001475 3.748058 5.264513 6.711584 5.201291 7.306052 7.281300 6.040540 6.092591 8.828081 8.806993 6.427607 6.471140 9.271100 7.158196 4.363315 2.850791 2.445183 2.441982 1.411501 1.413833 0.000000 3.893803 4.881477 2.090237 1.108309 2.505254 2.156566 2.156134 2.790769 2.724682 2.757549 2.758881 4.065653 4.022215 3.319334 4.216453 3.362484 4.596574 5.276450 5.560929 6.628617 6.853742 7.313074 0.000000 3.832464 2.759644 2.092489 3.458405 1.105292 4.438941 4.429721 2.152842 2.155509 5.805031 5.798713 2.753857 2.752458 6.433573 3.313101 2.556339 2.341353 2.584459 3.233743 3.570418 4.060851 4.198860 3.575908 0.000000 2.363964 5.592491 2.799597 2.173788 4.117452 1.104162 2.834221 4.391638 5.119990 2.188185 3.398268 5.940331 6.494894 2.836744 6.682698 2.847819 4.236870 5.431624 4.670668 6.681749 6.074589 6.952139 3.068059 4.723078 0.000000 3.549098 5.967391 2.756866 2.186364 3.520344 1.107603 3.520047 3.179279 4.593674 2.195152 3.989187 4.663194 5.718881 3.518292 5.527378 3.396227 4.590615 5.778603 4.955449 6.987866 6.314757 7.214062 2.486265 4.273211 1.785106 0.000000 3.585495 3.947497 2.739582 2.183208 3.537034 3.518180 1.106989 4.655035 3.228628 3.988164 2.196097 5.786853 4.720231 3.519608 5.613186 3.367933 4.554215 4.801450 5.829010 6.188786 7.020485 7.170552 2.482666 4.254591 3.837289 4.347474 0.000000 2.397310 4.361206 2.789480 2.174138 4.125973 2.837212 1.104235 5.133739 4.436931 3.404160 2.188386 6.516360 5.983841 2.842104 6.726161 2.826704 4.211438 4.813128 5.249729 6.179384 6.529257 6.922587 3.068249 4.711946 2.658048 3.841000 1.783223 0.000000 4.922434 5.443431 2.807984 2.854016 2.194476 3.296941 4.264507 1.109052 2.842490 4.138859 4.941551 2.179971 3.404611 5.211564 2.840175 4.040998 4.765327 5.489510 5.391844 6.597162 6.506623 7.041387 2.217200 3.080138 4.177347 2.762237 4.472267 5.002023 0.000000 4.420658 5.100675 2.741339 3.440912 2.186147 3.618903 4.937013 1.106995 3.514697 4.872218 5.912462 2.196379 3.988576 6.021395 3.521338 3.472530 3.786153 4.692891 4.024722 5.597057 5.036392 5.740862 3.354354 2.485998 4.116297 2.868122 5.225807 5.348779 1.783559 0.000000 4.529628 2.589448 2.731497 3.395985 2.173128 4.895271 3.605603 3.506551 1.104302 5.845518 4.825664 3.984985 2.198785 5.974597 3.520190 3.521126 3.856329 3.558946 5.172672 4.705473 6.022683 5.825093 3.251888 2.479969 5.344483 5.173642 2.859260 4.146775 3.841118 4.336577 0.000000 4.998315 4.220976 2.816096 2.835842 2.194248 4.203773 3.359999 2.838837 1.109326 4.864959 4.164629 3.395114 2.175643 5.191390 2.828546 4.080766 4.810933 4.946126 5.974507 6.160894 7.012328 7.091234 2.133671 3.082950 4.974678 4.374909 2.882235 4.258057 2.671426 3.846172 1.787978 0.000000 4.840236 7.765890 4.714026 3.507424 5.717321 2.184691 3.996033 5.524852 6.434748 1.107346 3.513792 6.952065 7.693743 2.193361 7.565638 5.215483 6.629535 7.777322 7.050085 9.069685 8.447717 9.363442 3.770878 6.579713 2.510450 2.533572 5.037867 4.233080 4.829877 5.367231 6.865353 5.894481 0.000000 5.114033 7.243448 4.197462 2.830326 4.886927 2.189461 3.403753 4.648206 5.275592 1.111228 2.826754 5.929488 6.433618 2.180486 6.268125 5.118424 6.527096 7.482993 7.196767 8.831457 8.584363 9.317366 2.581400 5.907229 3.103421 2.510222 4.218594 4.084529 3.752638 4.825694 5.810182 4.540043 1.780027 0.000000 5.129309 6.347852 4.193474 2.831975 4.898607 3.405270 2.188658 5.357290 4.623493 2.827040 1.111230 6.510172 5.925276 2.179964 6.320536 5.108366 6.513121 7.051500 7.586258 8.462333 8.913334 9.298448 2.584817 5.902837 4.081513 4.222909 2.509132 3.103032 4.654902 5.912611 4.740860 3.749721 3.836190 2.648963 0.000000 4.863876 6.342835 4.705164 3.507098 5.730789 3.994313 2.184381 6.493696 5.545293 3.513572 1.107332 7.757642 6.986834 2.193057 7.634665 5.196073 6.603568 7.079254 7.689699 8.467227 8.987716 9.329018 3.772616 6.570058 4.225300 5.037997 2.536919 2.508720 5.982282 6.926913 5.341469 4.892670 4.359618 3.836228 1.779768 0.000000 6.772459 6.445369 4.703643 5.227502 3.511519 5.650896 6.607056 2.187511 3.992328 6.556589 7.393662 1.107178 3.514665 7.701880 2.193964 5.687254 5.805658 6.284632 6.135217 6.989834 6.842612 7.242983 4.640775 3.767937 6.396730 4.909060 6.627313 7.282533 2.495083 2.536457 5.033475 4.220898 7.113992 6.110691 7.035104 8.400687 0.000000 6.115595 5.121512 4.182257 5.161883 2.826421 5.842592 6.417877 2.181954 3.402049 7.027518 7.511239 1.109808 2.831039 7.997329 2.180211 4.900410 4.622084 4.855277 4.971207 5.379372 5.472792 5.663856 4.828138 2.571708 6.381386 5.256814 6.289026 6.928102 3.092397 2.501950 4.218577 4.078671 7.678135 6.804971 7.323955 8.424699 1.778675 0.000000 6.164410 3.792615 4.179114 5.145733 2.820603 6.388994 5.852235 3.398245 2.181880 7.471151 7.022264 2.829163 1.109977 7.978750 2.180126 4.921400 4.655640 4.221095 5.581710 4.824145 6.049277 5.712269 4.787760 2.566337 6.918200 6.246153 5.277746 6.405368 4.082784 4.216811 2.506008 3.090320 8.380027 7.264200 6.785322 7.688055 3.840000 2.656253 0.000000 6.851576 4.706642 4.705643 5.208046 3.509508 6.556338 5.687081 3.994573 2.187310 7.323694 6.564345 3.514311 1.107229 7.676816 2.193209 5.723477 5.855183 5.486881 6.948834 6.293707 7.601916 7.308943 4.577828 3.766815 7.261725 6.546177 4.979308 6.456759 4.233607 5.038254 2.543317 2.493505 8.319177 6.929829 6.090519 7.154505 4.360345 3.840603 1.779836 0.000000 5.570838 7.972580 5.445871 3.987599 6.493396 3.517372 3.518196 6.717632 6.685785 2.192780 2.192908 8.076050 8.051323 1.107639 8.246239 6.018560 7.538851 8.388096 8.318190 9.780064 9.718878 10.377305 4.142043 7.443732 3.846342 4.362247 4.363313 3.851110 5.963349 6.916286 6.855578 5.931641 2.534806 2.503227 2.502029 2.534888 8.427620 8.872349 8.846733 8.389644 0.000000 4.099724 6.946980 4.607575 3.384764 5.918270 2.824083 2.826702 6.367570 6.365038 2.179200 2.179236 7.853704 7.852037 1.108888 8.207721 4.808432 6.301199 7.210142 6.998791 8.551705 8.374216 9.066530 4.005136 6.698958 2.655624 3.839114 3.842685 2.663107 5.864331 6.403788 6.389046 5.868841 2.506184 3.092354 3.091943 2.505594 8.330984 8.470624 8.466345 8.330782 1.782595 0.000000 7.693532 6.138908 5.439624 6.033296 3.989061 6.980844 7.029298 3.519210 3.518469 7.818623 7.864096 2.190796 2.192918 8.613687 1.107262 6.483173 6.458987 6.399355 7.146516 7.012850 7.693601 7.631903 5.318058 4.128763 7.758715 6.560452 6.644743 7.802147 3.847228 4.362038 4.365004 3.837215 8.618875 7.305661 7.358086 8.689581 2.535819 2.499735 2.502900 2.537220 9.316682 9.313326 0.000000 6.958006 6.053453 4.619903 4.809839 3.404774 5.715341 5.781713 2.840543 2.835532 6.325384 6.387767 2.181718 2.180857 7.094841 1.109913 5.882361 6.275905 6.450499 7.095999 7.370728 7.935091 8.059515 3.913066 4.011331 6.625192 5.380473 5.496387 6.683446 2.670621 3.853245 3.849313 2.654724 7.153723 5.701562 5.775136 7.248194 2.505765 3.093549 3.093090 2.504583 7.705466 7.894261 1.780233 0.000000 2.944557 4.572615 3.641217 4.727917 4.189378 4.651043 5.628592 4.574094 5.626743 6.153461 6.916365 5.592966 6.475864 6.868280 6.734194 2.683677 2.162251 3.417084 1.095317 3.910259 2.179276 3.437068 5.493208 3.738069 4.136405 4.408281 6.037085 5.244011 5.285400 3.847558 5.734241 6.261135 6.421555 6.773054 7.500154 7.633632 6.160500 5.261952 6.224336 7.494962 7.935763 6.604358 7.516536 7.308406 0.000000 5.521896 2.717141 5.425649 6.821660 5.194804 7.808950 7.081146 6.368285 5.531494 9.223747 8.619765 6.601659 5.796134 9.421814 6.859816 4.762455 3.459733 2.182352 3.913714 1.098270 3.443123 2.181270 7.299614 4.238060 7.601846 7.910667 6.648651 6.821116 7.313598 6.447623 4.962174 6.567395 9.959317 9.615768 9.016925 8.986698 7.591399 5.913735 4.954428 6.368761 10.495195 9.312726 7.268933 7.761375 5.008303 0.000000 5.085248 5.325235 5.671257 6.981865 5.804701 7.114488 7.791688 6.228963 7.067853 8.638160 9.199516 6.774536 7.545940 9.305145 7.875371 4.696632 3.455434 3.915050 2.177592 3.440228 1.094631 2.181755 7.657162 4.958791 6.630322 6.826705 7.980724 7.374446 7.164992 5.561954 7.051237 7.939502 8.930018 9.205736 9.755877 9.841314 7.346982 6.062441 6.943702 8.535798 10.390030 9.017581 8.403384 8.692800 2.511898 4.350724 0.000000 6.061922 4.636083 6.345613 7.801100 6.200539 8.387966 8.360354 6.980204 7.029809 9.914590 9.890652 7.222999 7.265389 10.363124 7.934915 5.457919 3.946174 3.436189 3.438641 2.172790 2.183339 1.095401 8.380049 5.158421 8.021961 8.263874 8.215406 7.989367 8.014511 6.667325 6.747960 8.062395 10.432144 10.398843 10.376982 10.392814 7.999707 6.365185 6.412575 8.064797 11.469730 10.142121 8.299875 8.892470 4.348643 2.505442 2.521131 0.000000 4.650521 0.989394 4.209351 5.349370 4.104083 6.614324 5.285617 5.572599 3.972225 7.831042 6.753455 6.005294 4.560539 7.793041 5.910941 3.872965 3.249305 1.987160 4.411383 2.520213 4.688493 3.921173 5.747456 3.531693 6.559420 6.947886 4.633988 5.160063 6.280883 5.962400 3.098129 4.851785 8.717963 8.150165 7.080267 7.009707 7.099467 5.677219 4.038750 4.931656 8.799454 7.793735 6.506976 6.592004 5.364820 2.345792 5.768737 4.637018 0.000000 0.3499073 0.2136280 0.1646643 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= 268 268 268 268 268 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 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= 17391 NPrTT= 87279 LenC2= 15637 LenP2D= 49096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -943.622605069326 -943.622046296052 0.000558773274 -943.945713175075 -0.323666879023 -941.773810507089 2.171902667986 -943.916545334942 -2.142734827853 -944.133183911043 -0.216638576101 -944.150511390455 -0.017327479412 -944.153658065075 -0.003146674620 -944.154172813323 -0.000514748248 -944.154212600404 -0.000039787080 -944.154082282413 0.000130317991 -944.154081575223 0.000000707190 -944.154082993167 -0.000001417944 -944.154083156513 -0.000000163346 -944.154083300118 -0.000000143605 -944.154083303499 -0.000000003381 -944.154083303763 -0.000000000264 -944.154083303809 -0.000000000046 -944.154083303842 -0.000000000033 -944.154083304 19 9.408717037441e+02 -6.071889859461e+03 2.250263357440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05939893e-01 -1.59594482e+00 -3.45681666e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031322807 0.055646554 0.002444285 -0.030090950 0.001253028 -0.015101327 0.024923447 0.021870579 0.003464640 -0.016784175 0.024282409 0.000179895 -0.000411130 -0.014058704 -0.001550509 -0.006205009 0.003507996 0.011342537 -0.006032422 0.004865676 -0.011946374 0.002491343 -0.005783821 0.009025064 0.003281177 -0.005191009 -0.010461648 -0.002641805 -0.001277731 0.001903543 -0.002435106 -0.001253044 -0.001700999 0.001587135 -0.003031400 0.002063559 0.001663349 -0.002458860 -0.002072169 -0.004414393 0.002060958 -0.000211195 0.000907206 -0.004693956 -0.000274714 -0.001206164 -0.046887725 -0.005567014 -0.014919004 -0.016293410 -0.000108913 0.023502654 -0.000735417 0.006210273 0.008405622 -0.000804724 0.009737744 0.013452317 -0.000209091 0.000378432 0.007058059 0.000046111 0.015088617 0.010351383 -0.001318549 -0.000800412 0.001676189 -0.008142634 -0.000213202 0.007854307 0.004247944 0.000562904 0.006540931 0.004350154 -0.004530042 0.003158314 -0.005785589 0.004727373 0.003671924 -0.004992217 -0.004548702 0.006506716 0.003557223 0.004927798 -0.008144781 0.002588831 -0.002538910 0.002293093 0.004850644 0.004897828 0.002368813 0.005667519 -0.003509992 -0.008435469 0.002259161 0.002403774 -0.002313864 0.002412751 0.006642107 -0.005352234 -0.007620903 -0.000163625 -0.005451915 -0.007763590 -0.000832865 -0.001854851 0.003039691 -0.006592210 -0.001516948 -0.003509066 0.006402032 0.008167256 -0.000771198 0.000611771 0.008261564 -0.000789114 -0.000148453 -0.001204871 -0.002921381 -0.006778139 -0.007918647 0.001742885 -0.000118237 0.003038681 0.006986288 0.000405173 0.001549950 -0.007551157 -0.000222602 -0.008180881 -0.000945835 -0.000288419 -0.005629037 0.000185410 0.003073738 0.003663762 0.000012931 -0.007732127 0.002996888 -0.000329461 0.005465191 0.006370161 -0.000772882 -0.000157365 0.006724222 0.000457725 -0.013788113 0.055646554 0.009798594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.179930559297 -944.179945645103 -0.000015085806 -944.179945680863 -0.000000035760 -944.179945733610 -0.000000052747 -944.179945748310 -0.000000014700 -944.179945752502 -0.000000004191 -944.179945752813 -0.000000000312 -944.179945752851 -0.000000000038 -944.179945753 8 9.392408442088e+02 -6.006711107759e+03 2.218785494099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V -18.799593 -18.713946 -14.017488 -9.984595 -9.974769 -9.931502 -9.924864 -9.917134 -9.915188 -9.914412 -9.910086 -9.905178 -9.892586 -9.891919 -9.891679 -9.890705 -9.886945 -9.881331 -9.880639 -9.878334 -9.874468 -9.873161 -0.976961 -0.926930 -0.840751 -0.780030 -0.748587 -0.733896 -0.694236 -0.676258 -0.668565 -0.667642 -0.655280 -0.650153 -0.578036 -0.570146 -0.552166 -0.547982 -0.544132 -0.533231 -0.500738 -0.496068 -0.492384 -0.475771 -0.454306 -0.434940 -0.423469 -0.414952 -0.406440 -0.393243 -0.391895 -0.390388 -0.382634 -0.377434 -0.374812 -0.367073 -0.359902 -0.355643 -0.346338 -0.343757 -0.332488 -0.326973 -0.324355 -0.321674 -0.319419 -0.306125 -0.302763 -0.299687 -0.297545 -0.294388 -0.290381 -0.283927 -0.278590 -0.270200 -0.264106 -0.263261 -0.254806 -0.250015 -0.233328 -0.204781 -0.187348 -0.179661 -0.048666 -0.032680 -0.006185 0.025565 0.076764 0.084717 0.085142 0.092212 0.097522 0.099948 0.103942 0.106829 0.113789 0.120964 0.123467 0.125763 0.131343 0.133705 0.140637 0.146623 0.147608 0.153203 0.157466 0.162317 0.166115 0.168389 0.173153 0.176483 0.183029 0.188522 0.189696 0.195060 0.198132 0.200605 0.203905 0.207251 0.211077 0.214736 0.218243 0.220471 0.220819 0.226796 0.230873 0.233275 0.238179 0.241418 0.245386 0.249792 0.264798 0.267679 0.273240 0.287083 0.289668 0.295665 0.303675 0.306970 0.308697 0.310698 0.315455 0.321374 0.323911 0.331941 0.334686 0.341913 0.350551 0.357708 0.358657 0.363142 0.367300 0.379076 0.383892 0.388012 0.394299 0.395864 0.406085 0.412733 0.415528 0.419027 0.423741 0.430338 0.432720 0.444219 0.449976 0.454142 0.467465 0.470749 0.476764 0.483433 0.486744 0.495584 0.504441 0.507297 0.513855 0.518840 0.527905 0.530930 0.546161 0.567457 0.577186 0.593679 0.614939 0.617653 0.627405 0.641183 0.646876 0.661237 0.686332 0.688320 0.710243 0.719297 0.723011 0.737481 0.752594 0.760732 0.771415 0.786948 0.804941 0.831665 0.854039 0.877198 0.889484 0.898160 0.919512 0.921617 0.937762 0.943161 0.956380 0.965989 0.974977 0.981416 0.984569 1.004707 1.018599 1.031668 1.039243 1.068282 1.078992 1.093140 1.104159 1.110796 1.114517 1.123586 1.128853 1.133094 1.145511 1.160120 1.167494 1.173612 1.184471 1.190646 1.199838 1.207729 1.212338 1.230643 1.236143 1.249787 1.264598 1.272981 1.313143 1.324038 1.349610 1.403284 1.412607 1.443284 1.455232 1.495366 1.585123 1.603232 1.754636 1.797839 22.312926 22.472657 22.505683 22.530837 22.571800 22.594880 22.605040 22.608120 22.623065 22.625902 22.663659 22.666821 22.676562 22.684306 22.686200 22.695729 22.703145 22.719972 22.779497 31.571719 41.525701 41.611502 29.116623 29.117191 22.045588 15.956174 15.955674 15.958715 15.959158 15.952440 15.954505 15.956241 15.954676 15.955889 15.958375 15.957045 15.958315 15.958456 15.956902 15.958393 15.958366 15.958496 15.956718 15.956717 2.571138 2.403876 2.021720 1.561442 1.337066 1.373406 1.618591 1.728460 1.423699 1.469291 1.400662 1.565065 1.558058 1.643768 1.513298 1.356114 1.495653 1.381428 1.405696 1.168058 1.323670 1.460831 1.251803 1.170018 1.398938 1.245799 1.067450 1.131814 1.013376 1.182200 1.221327 1.018662 1.049928 1.369334 1.300157 1.267979 1.554440 1.621595 1.174289 1.471039 1.523747 1.555887 1.187347 1.546578 1.623372 1.264919 1.290147 1.488413 1.199239 1.205932 1.211554 1.266136 1.194685 1.380968 1.353690 1.347201 1.240231 1.648590 2.024720 2.315265 1.536159 1.614143 2.094113 1.502604 1.324571 1.485164 1.354020 1.254782 1.153117 1.399148 1.153918 1.034807 1.081810 1.109842 0.980173 1.157944 1.032276 1.124735 1.246676 1.649877 1.232966 1.532046 1.460492 1.636773 1.323506 1.230616 1.650949 1.394339 1.501958 1.267559 1.470854 1.442686 1.509004 1.562183 1.305681 1.332126 1.188017 1.282263 1.209400 1.246210 1.296381 1.166313 1.231832 1.279555 1.030349 1.390112 1.420172 1.413032 1.320445 1.521887 1.454016 1.279147 1.417959 1.396435 1.637677 1.505381 1.507612 1.613215 1.519016 1.647771 1.669903 1.307133 1.569036 1.614528 1.932075 1.403366 1.744858 1.579021 1.846696 1.928096 1.547390 1.683199 1.659512 1.911518 1.943707 2.018811 2.020976 1.793251 2.512467 2.208217 1.925106 2.124332 2.191292 2.620188 2.332918 2.680551 2.465555 2.181025 2.286588 2.278592 2.290106 2.116428 2.300719 1.914096 2.363777 2.179507 2.639034 2.316533 1.933424 2.171155 2.415173 2.708787 2.158252 2.059368 2.037206 1.982200 2.232319 1.875200 2.322720 1.739072 2.160428 1.790086 2.415441 2.104324 2.325386 2.571070 2.558100 2.676422 3.063627 2.947283 2.864855 2.726517 2.728391 2.906734 2.836146 2.965642 2.979281 3.022400 2.958792 3.122423 2.907733 2.995638 2.981413 2.931474 2.945761 2.745289 3.094432 2.821534 2.748934 2.824513 2.619256 2.699399 2.807913 2.646817 2.908945 2.742386 2.815126 2.785344 2.753805 2.717223 2.770506 2.900674 2.756077 2.730152 2.853040 2.631824 2.768281 2.763203 2.931091 2.767826 2.932017 2.913279 2.844962 2.856759 2.905911 2.955774 3.487371 3.740907 5.021999 5.261108 57.406806 57.420572 57.420039 57.409427 57.405584 57.407881 57.406902 57.408962 57.411522 57.411741 57.391595 57.374584 57.382521 57.372329 57.388851 57.389980 57.383294 57.391638 57.383902 80.071105 105.845122 105.841835 9.392408442088D+02 PT8901.200S 2017-08-29T00:51:57.000+02:00 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 O N 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 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0.28662 0.51503 0.28485 0.51333 0.29601 0.51410 0.23349 0.51313 0.26831 0.51544 0.25418 0.51563 0.25603 0.48405 0.16098 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283535 -0.443506 -0.163102 0.021691 -0.028000 -0.444371 -0.440862 -0.409395 -0.418310 -0.395967 -0.398748 -0.397747 -0.402304 -0.387677 -0.390662 0.114468 0.153003 0.175882 -0.353391 -0.398704 -0.254927 -0.205646 0.174379 0.217160 0.257674 0.196399 0.202947 0.255913 0.192875 0.208906 0.240326 0.184816 0.198346 0.182319 0.182471 0.198584 0.200050 0.197239 0.194264 0.198389 0.192682 0.200631 0.200116 0.190654 0.252418 0.218563 0.230372 0.228348 0.354970 0.00000 6.76035235e-01 -1.57606439e+00 -4.72501989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7183 -4.0060 -1.2010 4.5214 -117.1480 -142.8368 -123.4935 0.7146 -4.9683 0.7185 10.6781 -15.0107 4.3326 0.7146 -4.9683 0.7185 101.6715 -3.6444 -22.6135 -2.4781 20.5415 -19.5781 45.3721 18.7056 -3.6898 6.3365 -5244.4178 -3171.4561 -1076.0567 150.2207 -55.6266 66.1798 -119.6240 -69.4087 -86.7673 -1483.8782 -1025.3312 -704.3075 -7.0597 4.0132 57.3444 0 -944.1799458 8.82E-9 3.308E-5 7.9389183,-11.1600777,3.2211594,0.5312537,-3.6937861,0.534198 C01 [X(C19H27N1O2)] 0.6760352 -1.5760644 -0.472502 @ 0.000059546 0.000012659 0.000014628 -0.000005700 0.000044574 -0.000092805 0.000015295 0.000053192 0.000066231 -0.000065089 -0.000091357 -0.000054017 0.000052403 0.000062454 -0.000059717 0.000029365 -0.000022832 -0.000034615 0.000018390 -0.000027858 0.000038920 -0.000023279 0.000035780 -0.000015769 -0.000022512 0.000027177 -0.000015368 -0.000002113 0.000035745 0.000031356 0.000015804 0.000036115 -0.000017393 -0.000016199 -0.000011265 0.000018961 -0.000019579 -0.000003738 -0.000016841 -0.000014738 -0.000010145 -0.000008625 0.000013848 -0.000009909 -0.000003944 -0.000057574 -0.000137869 -0.000012703 0.000067141 0.000066113 0.000014522 0.000034431 -0.000003140 0.000124186 -0.000108341 -0.000005894 -0.000017679 -0.000081770 -0.000000890 -0.000071137 0.000033193 0.000002407 -0.000046834 0.000026086 -0.000002033 0.000071268 0.000025079 0.000048586 0.000002885 -0.000014738 -0.000021128 0.000023599 -0.000008597 -0.000007228 0.000014419 -0.000003644 0.000015092 -0.000000578 -0.000004729 0.000023614 0.000002296 -0.000010010 0.000001413 -0.000015209 0.000006267 -0.000011443 0.000003280 -0.000015244 -0.000013949 -0.000009543 -0.000003216 -0.000020874 0.000022470 0.000017146 -0.000017041 0.000002995 -0.000004697 -0.000020196 -0.000020145 0.000002547 -0.000004667 -0.000006780 -0.000000422 0.000001583 -0.000000247 0.000000182 -0.000015687 0.000007669 0.000009243 0.000004615 -0.000020208 -0.000005001 -0.000004757 -0.000004199 -0.000001932 0.000001165 -0.000001273 0.000016491 0.000002486 0.000007691 0.000018244 0.000009804 -0.000002609 0.000002041 -0.000010169 -0.000000646 -0.000014020 0.000012121 -0.000008791 0.000005138 0.000008922 -0.000006958 0.000032808 -0.000004253 0.000007791 0.000018661 0.000014116 0.000026410 -0.000004076 -0.000012736 0.000011209 -0.000011134 0.000003897 0.000009600 -0.000000993 -0.000032571 0.000042246 274.2087999999998 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000116135 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14248.inp" -scrdir="/scratch/" chk=000116135-Freq.chk nprocshared=12 mem=21GB #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 000116135 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000567 0.000110 0.060008 0.024705 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.613729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.5048441032 274 636 274 82 82 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 0 274.2087999999998 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746928 0.000000 2.340166 3.241173 0.000000 2.827498 4.424714 1.499384 0.000000 3.707467 3.266250 1.491900 2.561053 0.000000 3.035648 5.646393 2.540970 1.551907 3.635390 0.000000 3.061138 4.479676 2.531431 1.551334 3.646522 2.566560 0.000000 4.635824 4.758761 2.527088 3.145316 1.552755 3.721579 4.548489 0.000000 4.705335 3.360399 2.529759 3.123987 1.551044 4.507931 3.745806 2.560099 0.000000 4.320542 6.900881 3.894990 2.547627 4.880710 1.547970 2.990735 4.847278 5.450818 0.000000 4.336444 5.989837 3.888883 2.547512 4.889980 2.989856 1.547534 5.505282 4.845274 2.550628 0.000000 6.022105 5.368780 3.885578 4.581998 2.551109 5.247947 5.872835 1.548899 2.987860 6.276174 6.806015 0.000000 6.073088 4.180005 3.885774 4.567567 2.548506 5.830339 5.277844 2.988692 1.547899 6.752884 6.287159 2.551570 0.000000 4.475625 6.940874 4.397205 2.980930 5.529912 2.555679 2.556954 5.855990 5.833306 1.547740 1.547753 7.273498 7.256425 0.000000 6.686312 5.423048 4.394419 4.928489 2.986884 5.896050 5.945309 2.559968 2.557406 6.741997 6.787204 1.547553 1.547476 7.520182 0.000000 1.277436 2.899644 1.384694 2.491030 2.526052 3.115307 3.097989 3.579680 3.615750 4.555972 4.543269 4.862585 4.886340 4.914508 5.509701 0.000000 2.398243 2.414054 2.507125 3.890192 2.936142 4.525838 4.504825 3.987704 4.034214 6.019286 6.002830 4.928951 4.962461 6.435123 5.649016 1.520670 0.000000 3.447326 1.410806 3.306656 4.700082 3.376684 5.631785 5.061811 4.648700 4.017236 7.052764 6.608865 5.288380 4.740023 7.302158 5.713027 2.585720 1.418737 0.000000 3.047909 3.703155 3.537297 4.836448 3.903479 5.098434 5.617988 4.555824 5.200959 6.631497 7.035373 5.423602 5.969844 7.221543 6.416048 2.521398 1.416448 2.429550 0.000000 4.636527 2.467900 4.649028 6.081187 4.537536 6.935687 6.472776 5.646028 5.148460 8.396424 8.020131 6.038129 5.571992 8.687830 6.500813 3.877520 2.468487 1.414916 2.815507 0.000000 4.349303 4.230772 4.813356 6.184822 4.937675 6.504340 6.918760 5.559718 6.116451 8.040777 8.376579 6.146170 6.647615 8.619046 7.119815 3.834804 2.468190 2.820458 1.412007 2.446243 0.000000 5.001475 3.748059 5.264513 6.711584 5.201291 7.306052 7.281300 6.040539 6.092591 8.828081 8.806993 6.427607 6.471139 9.271100 7.158196 4.363315 2.850790 2.445183 2.441982 1.411501 1.413833 0.000000 3.893803 4.881477 2.090237 1.108309 2.505254 2.156566 2.156133 2.790769 2.724682 2.757549 2.758881 4.065653 4.022215 3.319334 4.216453 3.362484 4.596575 5.276450 5.560929 6.628617 6.853742 7.313074 0.000000 3.832464 2.759644 2.092488 3.458405 1.105291 4.438941 4.429720 2.152841 2.155509 5.805031 5.798712 2.753857 2.752458 6.433572 3.313101 2.556338 2.341352 2.584459 3.233743 3.570418 4.060851 4.198860 3.575908 0.000000 2.363964 5.592491 2.799597 2.173789 4.117453 1.104162 2.834221 4.391638 5.119990 2.188186 3.398269 5.940331 6.494895 2.836744 6.682698 2.847820 4.236870 5.431624 4.670668 6.681749 6.074588 6.952139 3.068060 4.723078 0.000000 3.549099 5.967391 2.756866 2.186364 3.520344 1.107603 3.520047 3.179279 4.593674 2.195152 3.989187 4.663194 5.718881 3.518291 5.527379 3.396227 4.590616 5.778603 4.955449 6.987866 6.314757 7.214062 2.486264 4.273211 1.785106 0.000000 3.585495 3.947497 2.739582 2.183208 3.537034 3.518179 1.106989 4.655035 3.228628 3.988164 2.196097 5.786853 4.720232 3.519608 5.613186 3.367933 4.554216 4.801450 5.829010 6.188786 7.020484 7.170552 2.482667 4.254591 3.837289 4.347475 0.000000 2.397310 4.361206 2.789480 2.174138 4.125972 2.837212 1.104234 5.133739 4.436930 3.404161 2.188386 6.516359 5.983840 2.842104 6.726161 2.826704 4.211438 4.813128 5.249729 6.179384 6.529256 6.922587 3.068249 4.711945 2.658049 3.841000 1.783223 0.000000 4.922434 5.443431 2.807984 2.854017 2.194476 3.296942 4.264507 1.109052 2.842490 4.138859 4.941551 2.179970 3.404610 5.211565 2.840175 4.040998 4.765327 5.489510 5.391844 6.597162 6.506622 7.041387 2.217200 3.080138 4.177347 2.762237 4.472268 5.002023 0.000000 4.420659 5.100674 2.741339 3.440913 2.186147 3.618904 4.937013 1.106995 3.514697 4.872219 5.912462 2.196378 3.988575 6.021395 3.521339 3.472530 3.786153 4.692891 4.024721 5.597057 5.036391 5.740861 3.354355 2.485998 4.116298 2.868122 5.225807 5.348779 1.783559 0.000000 4.529628 2.589447 2.731497 3.395986 2.173128 4.895271 3.605603 3.506551 1.104302 5.845519 4.825664 3.984985 2.198786 5.974597 3.520190 3.521125 3.856329 3.558946 5.172672 4.705473 6.022682 5.825093 3.251889 2.479969 5.344483 5.173643 2.859261 4.146774 3.841119 4.336578 0.000000 4.998316 4.220976 2.816096 2.835842 2.194248 4.203773 3.359999 2.838837 1.109326 4.864959 4.164628 3.395114 2.175644 5.191390 2.828546 4.080766 4.810934 4.946126 5.974507 6.160894 7.012328 7.091234 2.133672 3.082950 4.974678 4.374909 2.882236 4.258057 2.671426 3.846172 1.787979 0.000000 4.840236 7.765889 4.714026 3.507424 5.717321 2.184691 3.996033 5.524852 6.434747 1.107346 3.513791 6.952065 7.693743 2.193360 7.565638 5.215483 6.629535 7.777321 7.050084 9.069685 8.447716 9.363441 3.770878 6.579712 2.510450 2.533571 5.037866 4.233080 4.829877 5.367231 6.865354 5.894481 0.000000 5.114033 7.243448 4.197462 2.830326 4.886927 2.189461 3.403753 4.648206 5.275591 1.111228 2.826754 5.929487 6.433618 2.180486 6.268125 5.118424 6.527097 7.482993 7.196767 8.831457 8.584362 9.317366 2.581400 5.907229 3.103422 2.510222 4.218594 4.084529 3.752638 4.825694 5.810182 4.540043 1.780027 0.000000 5.129310 6.347852 4.193475 2.831976 4.898607 3.405270 2.188659 5.357291 4.623493 2.827041 1.111230 6.510172 5.925277 2.179964 6.320537 5.108367 6.513122 7.051500 7.586258 8.462333 8.913334 9.298448 2.584818 5.902838 4.081514 4.222910 2.509133 3.103033 4.654903 5.912612 4.740861 3.749721 3.836190 2.648964 0.000000 4.863875 6.342835 4.705164 3.507098 5.730789 3.994313 2.184382 6.493696 5.545293 3.513573 1.107333 7.757642 6.986834 2.193058 7.634666 5.196073 6.603568 7.079254 7.689699 8.467226 8.987716 9.329018 3.772617 6.570058 4.225300 5.037997 2.536918 2.508720 5.982283 6.926914 5.341469 4.892670 4.359618 3.836228 1.779768 0.000000 6.772459 6.445368 4.703643 5.227502 3.511520 5.650896 6.607056 2.187512 3.992328 6.556589 7.393662 1.107178 3.514664 7.701880 2.193965 5.687253 5.805658 6.284631 6.135217 6.989833 6.842612 7.242983 4.640775 3.767937 6.396731 4.909060 6.627314 7.282533 2.495083 2.536457 5.033476 4.220898 7.113992 6.110691 7.035105 8.400687 0.000000 6.115595 5.121511 4.182256 5.161884 2.826421 5.842593 6.417877 2.181954 3.402049 7.027519 7.511239 1.109809 2.831039 7.997329 2.180211 4.900409 4.622083 4.855277 4.971206 5.379372 5.472792 5.663856 4.828138 2.571708 6.381387 5.256814 6.289026 6.928102 3.092397 2.501950 4.218577 4.078672 7.678135 6.804971 7.323956 8.424699 1.778674 0.000000 6.164410 3.792615 4.179113 5.145733 2.820603 6.388994 5.852234 3.398244 2.181880 7.471151 7.022264 2.829163 1.109977 7.978750 2.180126 4.921399 4.655639 4.221095 5.581709 4.824144 6.049276 5.712269 4.787761 2.566337 6.918200 6.246153 5.277746 6.405368 4.082784 4.216810 2.506008 3.090320 8.380027 7.264200 6.785322 7.688055 3.840000 2.656253 0.000000 6.851576 4.706642 4.705643 5.208046 3.509508 6.556339 5.687081 3.994573 2.187310 7.323695 6.564345 3.514311 1.107230 7.676816 2.193208 5.723477 5.855183 5.486881 6.948834 6.293707 7.601916 7.308942 4.577829 3.766815 7.261725 6.546178 4.979308 6.456759 4.233607 5.038254 2.543318 2.493506 8.319177 6.929829 6.090520 7.154506 4.360346 3.840603 1.779836 0.000000 5.570838 7.972580 5.445870 3.987598 6.493395 3.517371 3.518196 6.717631 6.685784 2.192779 2.192907 8.076049 8.051323 1.107638 8.246239 6.018559 7.538851 8.388096 8.318189 9.780063 9.718877 10.377305 4.142043 7.443731 3.846342 4.362246 4.363313 3.851110 5.963349 6.916286 6.855578 5.931641 2.534806 2.503227 2.502029 2.534888 8.427619 8.872349 8.846732 8.389644 0.000000 4.099723 6.946980 4.607576 3.384764 5.918270 2.824082 2.826702 6.367570 6.365037 2.179201 2.179236 7.853704 7.852037 1.108888 8.207721 4.808432 6.301200 7.210142 6.998791 8.551705 8.374216 9.066530 4.005136 6.698958 2.655624 3.839114 3.842685 2.663107 5.864332 6.403789 6.389047 5.868841 2.506183 3.092355 3.091943 2.505593 8.330985 8.470624 8.466345 8.330782 1.782595 0.000000 7.693532 6.138907 5.439623 6.033296 3.989061 6.980844 7.029297 3.519210 3.518469 7.818623 7.864096 2.190796 2.192917 8.613686 1.107261 6.483172 6.458986 6.399355 7.146516 7.012850 7.693600 7.631902 5.318058 4.128763 7.758715 6.560452 6.644742 7.802146 3.847228 4.362037 4.365004 3.837215 8.618875 7.305661 7.358086 8.689581 2.535819 2.499735 2.502900 2.537219 9.316682 9.313325 0.000000 6.958007 6.053453 4.619902 4.809838 3.404774 5.715342 5.781712 2.840543 2.835533 6.325384 6.387766 2.181718 2.180858 7.094840 1.109914 5.882361 6.275905 6.450499 7.095999 7.370728 7.935091 8.059515 3.913065 4.011331 6.625193 5.380473 5.496387 6.683445 2.670621 3.853245 3.849313 2.654724 7.153723 5.701561 5.775136 7.248194 2.505765 3.093550 3.093090 2.504584 7.705465 7.894261 1.780233 0.000000 2.944558 4.572616 3.641218 4.727918 4.189379 4.651044 5.628592 4.574095 5.626744 6.153462 6.916365 5.592967 6.475865 6.868280 6.734195 2.683678 2.162252 3.417084 1.095317 3.910260 2.179276 3.437068 5.493208 3.738070 4.136406 4.408281 6.037086 5.244011 5.285401 3.847559 5.734242 6.261136 6.421556 6.773055 7.500156 7.633633 6.160501 5.261953 6.224336 7.494963 7.935763 6.604359 7.516536 7.308407 0.000000 5.521896 2.717141 5.425649 6.821659 5.194804 7.808950 7.081146 6.368284 5.531494 9.223747 8.619764 6.601659 5.796134 9.421814 6.859816 4.762454 3.459732 2.182352 3.913714 1.098269 3.443123 2.181270 7.299615 4.238060 7.601846 7.910667 6.648651 6.821115 7.313598 6.447623 4.962174 6.567395 9.959316 9.615768 9.016925 8.986698 7.591399 5.913736 4.954428 6.368762 10.495194 9.312725 7.268933 7.761375 5.008303 0.000000 5.085248 5.325235 5.671256 6.981865 5.804701 7.114488 7.791687 6.228963 7.067853 8.638160 9.199516 6.774536 7.545939 9.305145 7.875371 4.696632 3.455434 3.915049 2.177592 3.440228 1.094631 2.181755 7.657162 4.958791 6.630322 6.826705 7.980724 7.374445 7.164992 5.561954 7.051237 7.939502 8.930017 9.205736 9.755878 9.841314 7.346981 6.062441 6.943701 8.535798 10.390029 9.017580 8.403383 8.692800 2.511897 4.350724 0.000000 6.061922 4.636084 6.345613 7.801100 6.200540 8.387966 8.360354 6.980204 7.029810 9.914590 9.890652 7.222999 7.265389 10.363124 7.934915 5.457919 3.946173 3.436189 3.438641 2.172790 2.183339 1.095401 8.380050 5.158421 8.021961 8.263874 8.215406 7.989367 8.014511 6.667325 6.747960 8.062396 10.432144 10.398843 10.376983 10.392814 7.999707 6.365185 6.412575 8.064797 11.469729 10.142121 8.299875 8.892471 4.348643 2.505443 2.521131 0.000000 4.650521 0.989394 4.209351 5.349370 4.104082 6.614324 5.285617 5.572599 3.972225 7.831043 6.753455 6.005294 4.560538 7.793041 5.910941 3.872965 3.249305 1.987161 4.411383 2.520213 4.688493 3.921173 5.747456 3.531694 6.559421 6.947886 4.633988 5.160063 6.280883 5.962400 3.098128 4.851786 8.717963 8.150165 7.080267 7.009707 7.099467 5.677219 4.038750 4.931656 8.799454 7.793735 6.506976 6.592004 5.364820 2.345792 5.768737 4.637018 0.000000 C19H27NO2 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 0 274.2087999999998 AuxInfo=1/0/N:14,15,10,11,12,13,21,22,6,7,8,9,19,20,4,5,17,18,16,3,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/CRV:7.3,8.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:49O1ONCCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1s3;s16;s2s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499073 0.2136280 0.1646643 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= 17391 NPrTT= 87279 LenC2= 15637 LenP2D= 49096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -943.679276467218 -943.555556826605 0.123719640614 -943.906474934013 -0.350918107409 -943.757300681514 0.149174252500 -944.136810893450 -0.379510211937 -944.175502614908 -0.038691721458 -944.178906325353 -0.003403710445 -944.179567103721 -0.000660778368 -944.179721858933 -0.000154755211 -944.179734537189 -0.000012678256 -944.179782105894 -0.000047568705 -944.179782047456 0.000000058438 -944.179782605626 -0.000000558170 -944.179782775698 -0.000000170072 -944.179782887764 -0.000000112066 -944.179782891103 -0.000000003338 -944.179782891281 -0.000000000179 -944.179782891268 0.000000000014 -944.179782891263 0.000000000005 -944.179782891 19 9.392415116559e+02 -6.006711630679e+03 2.218785492029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720369218. IVT= 249268 IEndB= 249268 NGot= 2818572288 MDV= 2108601371 LenX= 2108601371 LenY= 2108525854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134178. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.37D+02 7.01D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.30D+02 3.46D+00. 147 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.77D-01 5.09D-02. 147 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.06D-04 7.83D-04. 76 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.34D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.40D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.19D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 670 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.310 -3.552 190.756 -2.491 14.158 190.294 408.388 -8.482 329.779 -5.256 43.478 354.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5284.900S 2017-08-29T00:59:22.000+02:00 -18.79959 -18.71397 -14.01749 -9.98460 -9.97477 -9.93148 -9.92487 -9.91713 -9.91519 -9.91442 -9.91008 -9.90518 -9.89257 -9.89191 -9.89166 -9.89068 -9.88693 -9.88133 -9.88064 -9.87833 -9.87447 -9.87316 -0.97696 -0.92694 -0.84075 -0.78003 -0.74857 -0.73389 -0.69424 -0.67626 -0.66857 -0.66764 -0.65528 -0.65016 -0.57804 -0.57015 -0.55216 -0.54797 -0.54413 -0.53323 -0.50074 -0.49607 -0.49238 -0.47577 -0.45429 -0.43493 -0.42347 -0.41495 -0.40643 -0.39324 -0.39190 -0.39038 -0.38263 -0.37744 -0.37481 -0.36707 -0.35990 -0.35564 -0.34634 -0.34376 -0.33248 -0.32697 -0.32436 -0.32168 -0.31942 -0.30613 -0.30277 -0.29969 -0.29754 -0.29439 -0.29038 -0.28393 -0.27858 -0.27020 -0.26411 -0.26326 -0.25481 -0.25002 -0.23333 -0.20478 -0.18735 -0.17967 -0.04867 -0.03267 -0.00619 0.02556 0.07677 0.08473 0.08515 0.09222 0.09753 0.09995 0.10394 0.10683 0.11381 0.12096 0.12349 0.12577 0.13135 0.13371 0.14063 0.14663 0.14760 0.15321 0.15747 0.16233 0.16611 0.16839 0.17315 0.17648 0.18303 0.18853 0.18970 0.19506 0.19813 0.20061 0.20392 0.20725 0.21108 0.21474 0.21825 0.22048 0.22082 0.22680 0.23087 0.23324 0.23818 0.24143 0.24539 0.24979 0.26480 0.26768 0.27324 0.28707 0.28965 0.29567 0.30365 0.30699 0.30870 0.31071 0.31545 0.32138 0.32393 0.33195 0.33466 0.34190 0.35055 0.35773 0.35865 0.36314 0.36730 0.37908 0.38388 0.38803 0.39429 0.39587 0.40609 0.41274 0.41550 0.41905 0.42375 0.43036 0.43272 0.44422 0.44999 0.45415 0.46748 0.47075 0.47677 0.48344 0.48676 0.49560 0.50448 0.50732 0.51384 0.51885 0.52792 0.53094 0.54615 0.56746 0.57719 0.59370 0.61494 0.61767 0.62740 0.64124 0.64690 0.66128 0.68632 0.68830 0.71025 0.71929 0.72300 0.73749 0.75259 0.76071 0.77142 0.78699 0.80495 0.83169 0.85407 0.87721 0.88949 0.89818 0.91955 0.92161 0.93779 0.94318 0.95638 0.96601 0.97501 0.98142 0.98458 1.00471 1.01858 1.03164 1.03928 1.06827 1.07899 1.09313 1.10416 1.11080 1.11452 1.12359 1.12885 1.13310 1.14551 1.16012 1.16745 1.17364 1.18448 1.19066 1.19986 1.20776 1.21234 1.23065 1.23614 1.24978 1.26460 1.27299 1.31316 1.32404 1.34962 1.40328 1.41261 1.44329 1.45523 1.49536 1.58513 1.60322 1.75465 1.79781 22.31293 22.47267 22.50569 22.53084 22.57180 22.59489 22.60505 22.60813 22.62307 22.62591 22.66366 22.66683 22.67657 22.68431 22.68620 22.69574 22.70315 22.71997 22.77950 31.57172 41.52570 41.61148 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283494 -0.443486 -0.163299 0.021514 -0.027199 -0.444269 -0.440676 -0.409206 -0.418726 -0.395896 -0.398668 -0.398189 -0.402182 -0.387707 -0.390344 0.114440 0.153003 0.175784 -0.353321 -0.398662 -0.254867 -0.205638 0.174354 0.216986 0.257601 0.196389 0.202897 0.255898 0.192777 0.208842 0.240315 0.184843 0.198331 0.182286 0.182432 0.198568 0.200076 0.197287 0.194234 0.198394 0.192673 0.200627 0.200076 0.190573 0.252390 0.218574 0.230335 0.228350 0.354982 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 O O N C C C C C C C C C C C C C C C C C C C -0.283494 -0.088504 -0.163299 0.195867 0.189787 0.009721 0.018118 -0.007587 0.006432 -0.015279 -0.017668 -0.000827 -0.009554 0.005593 0.000305 0.114440 0.153003 0.175784 -0.100931 -0.180088 -0.024532 0.022712 0.00000 8.27027348e-01 1.54533795e+00 3.00542095e-01 2.53309910e+02 -3.55218912e+00 1.90756163e+02 -2.49107628e+00 1.41575302e+01 1.90293948e+02 -19.9186 -7.3500 -0.0002 0.0003 0.0007 5.3106 27.2207 37.5512 48.4741 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 26.7965 37.5230 47.6730 56.9683 59.5102 68.1811 110.5741 126.9282 159.4451 169.7547 196.2610 204.9859 214.1898 224.0806 251.5141 265.3077 307.6339 323.0827 337.1609 348.6979 361.6382 404.8506 416.4502 425.5186 431.1011 467.8489 473.0309 487.4089 495.5919 508.4660 523.3499 552.8887 592.1782 657.2120 702.9736 715.3186 748.4003 756.9404 783.9124 785.6602 791.1571 800.6595 816.2172 839.7619 843.4908 845.7015 887.8474 892.4385 894.8639 897.0674 915.8994 921.0370 925.0493 936.3563 973.0696 985.6224 1014.9773 1039.3525 1043.8382 1045.7656 1052.1947 1056.8317 1069.7044 1070.7632 1071.9770 1107.9798 1110.7971 1121.0172 1128.1985 1154.8959 1167.1164 1171.7637 1174.9104 1186.0848 1195.5986 1235.8442 1243.2197 1247.3110 1251.9934 1254.4710 1258.6322 1268.7314 1288.3509 1299.9681 1302.8622 1306.0808 1322.1374 1322.7308 1330.8953 1332.6379 1338.4708 1339.7072 1340.3972 1343.0861 1343.4090 1349.5326 1370.4982 1385.2661 1414.0837 1432.5028 1459.7632 1460.5827 1461.7239 1462.8687 1465.1114 1469.0614 1470.3332 1471.7096 1479.0184 1482.8511 1487.3400 1547.5209 1595.6862 1609.0175 2953.1299 2954.3844 2966.1387 2966.9372 2967.9657 2971.4805 2972.7858 2973.8685 2990.5163 2992.8864 2997.0582 3021.3563 3022.1310 3026.3742 3028.9009 3030.0800 3036.5427 3036.7742 3045.8683 3063.3145 3065.4144 3072.6551 3111.0367 3137.0894 3149.0084 3169.0032 3578.1741 4.8229 4.6866 3.4162 3.7277 3.7063 2.9677 3.6210 4.1516 6.5320 3.7594 2.9355 4.3200 1.8758 1.8034 4.4643 3.4719 3.4182 1.7862 2.3541 1.1623 3.7012 3.7297 3.1344 3.1322 3.1310 1.9774 3.1746 1.7910 3.2759 4.5515 3.4612 4.2460 3.6351 4.8539 6.5929 3.2148 1.9547 2.0287 1.4462 1.4423 2.6311 3.0112 4.0878 2.1064 1.6534 1.6932 1.9084 1.8208 1.6108 1.5403 1.7616 1.8122 2.7970 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