Gaussian 09 GINC-KIMIK2021 CBGUSER 000102829 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:19,17,18,15,14,13,11,9,7,5,3,2,4,6,8,10,16,12,1/rA:57OCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s1s12;s12;s15;s18;s2;s2;s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14158.inp" -scrdir="/scratch/" chk=000102829.chk nprocshared=4 mem=7GB #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 000102829 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 1 1 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 17 17 17 18 18 18 19 19 19 16 57 3 4 20 21 5 24 25 6 22 23 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 16 17 40 14 41 42 15 43 44 18 45 46 47 48 49 50 51 19 52 53 54 55 56 1.4207 0.9724 1.5324 1.5309 1.0969 1.0969 1.5302 1.0971 1.0971 1.5331 1.0968 1.097 1.5305 1.0966 1.0966 1.5308 1.097 1.0969 1.5297 1.0969 1.0968 1.5341 1.0967 1.0957 1.5305 1.0968 1.0968 1.5426 1.0982 1.0979 1.5304 1.0966 1.0967 1.5352 1.534 1.0977 1.5323 1.0972 1.0972 1.5311 1.0969 1.097 1.5311 1.0969 1.097 1.0942 1.0959 1.0951 1.0952 1.0953 1.521 1.0965 1.0965 1.0946 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 16 3 3 3 4 4 20 2 2 2 5 5 24 2 2 2 6 6 22 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 16 16 17 11 11 11 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 1 1 1 12 12 47 12 12 12 49 49 50 15 15 15 19 19 52 18 18 18 54 54 55 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 57 4 20 21 20 21 21 5 24 25 24 25 25 6 22 23 22 23 23 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 16 17 40 17 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 12 47 48 47 48 48 49 50 51 50 51 51 19 52 53 52 53 53 54 55 56 55 56 56 107.0973 113.2616 109.1519 109.0967 109.2131 109.1108 106.8035 113.3803 109.0303 108.9527 109.3021 109.1956 106.767 113.3946 109.2062 109.0691 109.1182 109.0596 106.781 111.2052 109.5509 109.4338 109.7303 109.6466 107.1859 113.3168 109.1113 109.0884 109.087 109.2357 106.7948 111.3328 109.4768 109.6697 109.6521 109.466 107.1493 113.4471 109.2275 108.3306 109.0656 109.5877 106.9796 111.3255 109.6454 109.4712 109.6258 109.5243 107.155 115.9248 108.1146 108.5242 108.3991 109.3632 106.0683 111.1981 109.7571 109.6435 109.559 109.3967 107.1989 113.3762 109.1295 108.0085 110.7241 107.5938 107.817 113.5273 109.198 109.2395 108.8587 109.0609 106.7332 113.372 109.2531 108.9138 109.0999 109.213 106.7782 113.2399 109.254 109.0982 109.2929 108.9776 106.7735 112.0154 108.6072 107.8005 111.1497 109.7307 107.3707 111.6252 110.7059 110.7102 108.0846 107.9124 107.6547 113.6201 109.3247 109.2756 108.7095 108.8671 106.82 110.8548 110.8616 110.3548 108.2971 108.1925 108.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 57 57 57 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 17 17 17 40 40 40 10 10 10 16 16 16 40 40 40 11 11 11 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 52 52 52 53 53 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 47 48 5 24 25 5 24 25 5 24 25 6 22 23 6 22 23 6 22 23 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 16 17 40 16 17 40 16 17 40 14 41 42 14 41 42 14 41 42 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 19 52 53 19 52 53 19 52 53 54 55 56 54 55 56 54 55 56 -179.521 57.3326 -58.7048 178.9081 -59.0826 57.0913 -59.1891 62.8202 178.9942 57.1761 179.1854 -64.6406 -179.5435 58.5458 -57.8073 58.5879 -63.3228 -179.6759 -57.8194 -179.7301 63.9168 -179.4436 59.0868 -58.1576 58.6986 -62.771 179.9846 -57.7626 -179.2322 63.5234 178.7671 57.0179 -59.3095 -59.2731 178.9776 62.6502 57.0256 -64.7236 178.949 178.6801 -59.915 57.3792 -59.9551 61.4497 178.744 57.5187 178.9236 -63.7822 -179.734 58.3716 -57.8196 -57.9712 -179.8655 63.9432 58.4249 -63.4694 -179.6607 178.6569 -59.8624 57.4212 57.3543 178.835 -63.8814 -59.9234 61.5573 178.8409 -176.9415 -55.0525 59.5764 -54.957 66.932 -178.439 61.8471 -176.2639 -61.6349 -178.6784 59.9332 -57.5703 59.8295 -61.5589 -179.0624 -57.4737 -178.8621 63.6344 -58.4038 177.6806 60.7249 179.8585 55.943 -61.0128 64.6392 -59.2763 -176.2321 178.7518 57.0902 -59.2966 -59.7441 178.5943 62.2075 57.4991 -64.1625 179.4507 -61.703 59.996 178.6052 61.3384 -176.9626 -58.3534 178.9305 -59.3706 59.2387 60.9808 -178.5663 -59.2568 -64.4868 55.9661 175.2756 178.0579 -61.4892 57.8203 -179.0844 -57.1786 59.1103 -57.2338 64.672 -179.0391 58.8646 -179.2296 -62.9406 -177.0879 60.8476 -55.5396 60.9209 -61.1437 -177.5308 -55.4499 -177.5144 66.0984 178.7991 57.174 -59.4089 -59.1581 179.2168 62.6339 57.1831 -64.442 178.9751 60.1034 -60.2085 179.9504 -177.9295 61.7586 -58.0825 -61.9155 177.7726 57.9315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 342 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 57 57 57 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= 18145 NPrTT= 88084 LenC2= 11756 LenP2D= 35860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00269 0.00286 0.00315 0.00326 0.00336 0.00345 0.00349 0.00356 0.00358 0.00360 0.00361 0.00363 0.00371 0.00377 0.00425 0.00489 0.00495 0.03282 0.03428 0.03433 0.03435 0.03439 0.03440 0.03442 0.03446 0.03448 0.03451 0.03453 0.03455 0.03500 0.03529 0.03611 0.04621 0.04719 0.04787 0.04795 0.04796 0.04797 0.04799 0.04802 0.04803 0.04804 0.04810 0.04812 0.04813 0.04840 0.04864 0.05040 0.05488 0.05533 0.05544 0.05590 0.05607 0.06012 0.08382 0.08446 0.08453 0.08461 0.08462 0.08465 0.08466 0.08468 0.08469 0.08470 0.08473 0.08476 0.08489 0.08722 0.11785 0.12218 0.12274 0.12295 0.12298 0.12299 0.12299 0.12301 0.12302 0.12305 0.12306 0.12307 0.12314 0.12405 0.12538 0.13607 0.15480 0.16000 0.16003 0.16010 0.16021 0.16110 0.16497 0.17190 0.17760 0.21646 0.21905 0.21907 0.21910 0.21910 0.21911 0.21911 0.21911 0.21912 0.21927 0.21951 0.21989 0.22495 0.23028 0.23944 0.28895 0.29025 0.29115 0.29178 0.29210 0.29230 0.29329 0.29337 0.29351 0.29375 0.29378 0.29398 0.29439 0.29549 0.30013 0.30402 0.30959 0.33268 0.33884 0.33950 0.33987 0.33996 0.33998 0.34007 0.34010 0.34014 0.34017 0.34018 0.34022 0.34024 0.34025 0.34029 0.34030 0.34034 0.34036 0.34038 0.34043 0.34048 0.34050 0.34057 0.34061 0.34064 0.34068 0.34071 0.34124 0.34167 0.34200 0.34224 0.34249 0.34277 0.34289 0.34331 0.34524 0.35126 0.43652 0.52963 RFO step: Lambda=-8.77514488D-08. 1 2 3 0.00137418 0.00000305 0.00000000 0.00000266 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 D155 D156 2.79053 1.86913 2.92046 2.92038 2.09827 2.09801 2.92039 2.09825 2.09819 2.92027 2.09845 2.09821 2.92051 2.09818 2.09808 2.92111 2.09759 2.09845 2.92044 2.09817 2.09814 2.92050 2.09990 2.09530 2.92050 2.09810 2.09817 2.93275 2.09763 2.09206 2.92040 2.09815 2.09817 2.91094 2.92293 2.10207 2.92068 2.09818 2.09813 2.92039 2.09825 2.09828 2.92148 2.09823 2.09820 2.09850 2.10136 2.08633 2.09137 2.08950 2.91801 2.09636 2.09628 2.09102 2.09104 2.08952 1.90862 1.97997 1.90662 1.90701 1.90565 1.90685 1.85347 1.97885 1.90645 1.90717 1.90652 1.90692 1.85375 1.97844 1.90649 1.90698 1.90689 1.90704 1.85387 1.97963 1.90595 1.90695 1.90662 1.90680 1.85367 1.98037 1.90783 1.90685 1.90518 1.90573 1.85360 1.97880 1.90646 1.90715 1.90659 1.90683 1.85385 1.96788 1.90434 1.89859 1.91313 1.91624 1.86050 1.97960 1.90689 1.90607 1.90674 1.90662 1.85370 2.00711 1.89817 1.90816 1.88616 1.89329 1.86589 1.97868 1.90717 1.90655 1.90679 1.90669 1.85380 1.95830 1.93807 1.88575 1.93180 1.85005 1.89617 1.97947 1.90628 1.90697 1.90668 1.90667 1.85354 1.97914 1.90656 1.90701 1.90668 1.90661 1.85365 1.97878 1.90778 1.90817 1.90574 1.90562 1.85357 1.88070 1.92538 1.92812 1.92604 1.90865 1.89507 1.92173 1.94399 1.93608 1.88427 1.89267 1.88338 1.97280 1.90476 1.90456 1.91179 1.91204 1.85410 1.93681 1.93671 1.94733 1.87752 1.88137 1.88128 -3.10308 1.07645 -1.01897 -3.13099 -1.00046 1.02063 -1.00069 1.12983 -3.13226 1.02007 -3.13259 -1.11150 -3.13753 1.01492 -1.00623 1.01483 -1.11591 -3.13707 -1.00531 -3.13605 1.12598 -3.14090 1.01147 -1.00912 1.01180 -1.11901 -3.13961 -1.00919 -3.14001 1.12258 -3.12186 1.03048 -0.99102 -0.99134 -3.12219 1.13949 1.03007 -1.10078 -3.12228 -3.13514 -1.00455 1.01665 -1.00469 1.12589 -3.13609 1.01619 -3.13641 -1.11521 -3.11912 1.03402 -0.98921 -0.98681 -3.11685 1.14311 1.03261 -1.09743 -3.12066 3.14017 -1.01138 1.00929 1.00966 3.14129 -1.12123 -1.01144 1.12020 3.14086 -3.01641 -0.89905 1.13249 -0.89134 1.22603 -3.02562 1.14684 -3.01898 -0.98745 -3.13799 1.01391 -1.00730 1.01347 -1.11781 -3.13902 -1.00742 -3.13869 1.12328 -1.05130 3.05970 0.98189 3.10800 0.93581 -1.14200 1.09097 -1.08121 3.12416 3.13885 1.00782 -1.01281 -1.01285 3.13931 1.11868 1.00823 -1.12280 3.13975 -1.03200 1.07124 -3.12844 1.14365 -3.03629 -0.95279 -3.08655 -0.98331 1.10020 1.12951 -3.06391 -0.96566 -1.05760 1.03216 3.13041 -3.08213 -0.99236 1.10588 -3.14065 -1.00965 1.01129 -1.00984 1.12116 -3.14108 1.01085 -3.14134 -1.12039 3.13963 1.00918 -1.01299 1.00870 -1.12175 3.13926 -1.01209 3.14065 1.11847 3.14090 1.00896 -1.01016 -1.01071 3.14054 1.12142 1.00891 -1.12302 3.14104 1.04244 -1.04406 3.14088 -3.11275 1.08394 -1.01431 -1.08549 3.11120 1.01295 -0.00014 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00005 -0.00001 0.00001 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-0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00006 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00007 0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00006 -0.00004 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00011 -0.00011 0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00005 -0.00003 -0.00005 0.00015 -0.00008 -0.00004 -0.00003 0.00005 -0.00001 -0.00006 0.00005 0.00002 0.00004 -0.00004 -0.00001 -0.00005 -0.00006 0.00013 -0.00009 0.00008 -0.00006 0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00024 0.00020 0.00001 0.00009 -0.00007 -0.00013 0.00007 -0.00010 -0.00002 0.00011 0.00008 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00002 0.00003 0.00783 0.00795 0.00806 -0.00010 -0.00008 -0.00006 -0.00007 -0.00005 -0.00003 -0.00007 -0.00004 -0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00004 -0.00007 -0.00008 0.00026 0.00021 0.00022 0.00021 0.00016 0.00016 0.00022 0.00016 0.00017 -0.00046 -0.00041 -0.00042 -0.00043 -0.00038 -0.00039 -0.00045 -0.00040 -0.00041 -0.00012 -0.00007 -0.00009 -0.00007 -0.00002 -0.00004 -0.00012 -0.00006 -0.00009 -0.00014 -0.00026 -0.00027 -0.00021 -0.00033 -0.00035 -0.00018 -0.00030 -0.00032 0.00052 0.00046 0.00046 0.00045 0.00038 0.00038 0.00045 0.00039 0.00039 -0.00024 -0.00021 -0.00011 -0.00019 -0.00016 -0.00005 -0.00018 -0.00015 -0.00004 0.00008 0.00011 0.00016 0.00012 0.00015 0.00020 0.00014 0.00017 0.00022 0.00013 0.00001 -0.00003 0.00000 -0.00013 -0.00016 -0.00003 -0.00016 -0.00019 0.00055 0.00050 0.00050 0.00048 0.00044 0.00043 0.00046 0.00042 0.00041 0.00102 0.00073 0.00072 0.00104 0.00076 0.00074 0.00115 0.00087 0.00086 0.00006 -0.00001 0.00007 0.00001 -0.00006 0.00002 0.00000 -0.00007 0.00001 0.00035 0.00037 0.00038 0.00037 0.00039 0.00040 0.00040 0.00042 0.00043 0.00049 0.00048 0.00053 0.00046 0.00045 0.00049 0.00046 0.00045 0.00050 0.00031 0.00031 0.00032 0.00029 0.00030 0.00030 0.00030 0.00030 0.00031 0.00000 0.00006 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00006 0.00002 2.79043 1.86919 2.92045 2.92039 2.09829 2.09803 2.92038 2.09828 2.09821 2.92031 2.09849 2.09823 2.92051 2.09822 2.09810 2.92110 2.09761 2.09847 2.92041 2.09821 2.09817 2.92047 2.09994 2.09531 2.92050 2.09812 2.09820 2.93275 2.09765 2.09209 2.92040 2.09818 2.09820 2.91092 2.92297 2.10218 2.92067 2.09821 2.09815 2.92041 2.09828 2.09830 2.92148 2.09826 2.09821 2.09856 2.10138 2.08636 2.09139 2.08948 2.91801 2.09638 2.09631 2.09105 2.09106 2.08953 1.90862 1.97990 1.90667 1.90700 1.90569 1.90687 1.85345 1.97882 1.90651 1.90716 1.90653 1.90692 1.85375 1.97847 1.90649 1.90698 1.90690 1.90699 1.85388 1.97960 1.90598 1.90698 1.90666 1.90676 1.85363 1.98031 1.90780 1.90689 1.90519 1.90577 1.85361 1.97877 1.90652 1.90710 1.90662 1.90685 1.85382 1.96786 1.90433 1.89861 1.91324 1.91613 1.86050 1.97956 1.90691 1.90611 1.90671 1.90668 1.85367 2.00706 1.89832 1.90807 1.88612 1.89326 1.86594 1.97867 1.90711 1.90661 1.90681 1.90672 1.85376 1.95830 1.93802 1.88569 1.93193 1.84996 1.89625 1.97941 1.90630 1.90696 1.90674 1.90667 1.85354 1.97909 1.90660 1.90701 1.90670 1.90661 1.85364 1.97876 1.90777 1.90816 1.90577 1.90566 1.85354 1.88071 1.92514 1.92832 1.92605 1.90874 1.89500 1.92159 1.94406 1.93598 1.88425 1.89278 1.88347 1.97275 1.90477 1.90458 1.91180 1.91207 1.85409 1.93678 1.93668 1.94736 1.87751 1.88139 1.88131 -3.09525 1.08440 -1.01091 -3.13109 -1.00054 1.02057 -1.00076 1.12978 -3.13229 1.02000 -3.13264 -1.11152 -3.13751 1.01490 -1.00626 1.01480 -1.11598 -3.13714 -1.00535 -3.13612 1.12590 -3.14063 1.01168 -1.00891 1.01202 -1.11886 -3.13944 -1.00897 -3.13985 1.12275 -3.12232 1.03007 -0.99145 -0.99177 -3.12257 1.13910 1.02962 -1.10117 -3.12269 -3.13526 -1.00462 1.01656 -1.00476 1.12588 -3.13613 1.01607 -3.13647 -1.11529 -3.11926 1.03377 -0.98948 -0.98702 -3.11718 1.14276 1.03243 -1.09773 -3.12098 3.14069 -1.01092 1.00974 1.01011 -3.14151 -1.12085 -1.01098 1.12059 3.14125 -3.01666 -0.89926 1.13238 -0.89153 1.22587 -3.02567 1.14666 -3.01913 -0.98749 -3.13791 1.01402 -1.00714 1.01359 -1.11766 -3.13882 -1.00727 -3.13852 1.12350 -1.05116 3.05971 0.98187 3.10799 0.93568 -1.14216 1.09094 -1.08137 3.12397 3.13940 1.00832 -1.01231 -1.01236 3.13974 1.11911 1.00869 -1.12238 3.14017 -1.03099 1.07197 -3.12773 1.14469 -3.03554 -0.95205 -3.08539 -0.98243 1.10105 1.12957 -3.06392 -0.96559 -1.05760 1.03211 3.13043 -3.08213 -0.99243 1.10589 -3.14030 -1.00928 1.01167 -1.00947 1.12155 -3.14068 1.01125 -3.14092 -1.11996 3.14012 1.00967 -1.01247 1.00915 -1.12130 3.13975 -1.01164 3.14110 1.11897 3.14121 1.00928 -1.00985 -1.01041 3.14084 1.12172 1.00921 -1.12272 3.14134 1.04244 -1.04400 3.14090 -3.11276 1.08399 -1.01430 -1.08549 3.11126 1.01297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000011 0.006969 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627193e-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 R52 R53 R54 R55 R56 1 1 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 17 17 17 18 18 18 19 19 19 16 57 3 4 20 21 5 24 25 6 22 23 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 16 17 40 14 41 42 15 43 44 18 45 46 47 48 49 50 51 19 52 53 54 55 56 1.4767 0.9891 1.5454 1.5454 1.1104 1.1102 1.5454 1.1103 1.1103 1.5453 1.1105 1.1103 1.5455 1.1103 1.1103 1.5458 1.11 1.1105 1.5454 1.1103 1.1103 1.5455 1.1112 1.1088 1.5455 1.1103 1.1103 1.5519 1.11 1.1071 1.5454 1.1103 1.1103 1.5404 1.5467 1.1124 1.5456 1.1103 1.1103 1.5454 1.1103 1.1104 1.546 1.1103 1.1103 1.1105 1.112 1.104 1.1067 1.1057 1.5441 1.1093 1.1093 1.1065 1.1065 1.1057 -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 = 0.0001|-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 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 16 3 3 3 4 4 20 2 2 2 5 5 24 2 2 2 6 6 22 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 16 16 17 11 11 11 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 1 1 1 12 12 47 12 12 12 49 49 50 15 15 15 19 19 52 18 18 18 54 54 55 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 57 4 20 21 20 21 21 5 24 25 24 25 25 6 22 23 22 23 23 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 16 17 40 17 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 12 47 48 47 48 48 49 50 51 50 51 51 19 52 53 52 53 53 54 55 56 55 56 56 109.356 113.444 109.2414 109.2638 109.1859 109.2547 106.1959 113.3798 109.2317 109.2728 109.2357 109.2587 106.2121 113.3563 109.2338 109.2618 109.2565 109.2652 106.2192 113.4244 109.2029 109.26 109.2413 109.2515 106.2075 113.4666 109.3106 109.2545 109.159 109.1905 106.2036 113.3769 109.2323 109.2716 109.2395 109.2535 106.2175 112.7514 109.1105 108.7811 109.6144 109.7924 106.5985 113.4227 109.257 109.2097 109.2481 109.2415 106.2091 114.9987 108.7572 109.3292 108.0689 108.4774 106.9078 113.37 109.2728 109.2375 109.2511 109.2452 106.2151 112.2024 111.0432 108.0456 110.6843 106.0003 108.6425 113.4153 109.222 109.2613 109.2449 109.2444 106.1998 113.3961 109.2376 109.2638 109.2449 109.2406 106.2064 113.3755 109.308 109.3302 109.191 109.1839 106.2017 107.7562 110.3161 110.4732 110.354 109.3576 108.5795 110.1068 111.3825 110.9293 107.9605 108.4418 107.91 113.0329 109.1348 109.1235 109.5373 109.5519 106.2321 110.9712 110.9652 111.5741 107.574 107.7947 107.7895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D154 D155 57 57 57 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 2 2 2 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 17 17 17 40 40 40 10 10 10 16 16 16 40 40 40 11 11 11 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 52 52 52 53 53 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 47 48 5 24 25 5 24 25 5 24 25 6 22 23 6 22 23 6 22 23 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 16 17 40 16 17 40 16 17 40 14 41 42 14 41 42 14 41 42 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 19 52 53 19 52 53 19 52 53 54 55 56 54 55 56 54 55 -177.7933 61.6761 -58.3828 -179.3924 -57.3223 58.4778 -57.3355 64.7346 -179.4652 58.4457 -179.4842 -63.6841 -179.767 58.1507 -57.653 58.1452 -63.9371 -179.7408 -57.6 -179.6823 64.514 -179.9601 57.9531 -57.8184 57.972 -64.1148 -179.8863 -57.8225 -179.9093 64.3192 -178.8694 59.0421 -56.7815 -56.7996 -178.8881 65.2882 59.0186 -63.0699 -178.8936 -179.6301 -57.5565 58.2497 -57.5646 64.5089 -179.6848 58.2235 -179.7029 -63.8967 -178.7125 59.2452 -56.6773 -56.5398 -178.5821 65.4954 59.1641 -62.8783 -178.8007 179.9186 -57.9476 57.8279 57.8491 -180.0171 -64.2417 -57.9511 64.1827 179.9581 -172.8278 -51.5115 64.8869 -51.0699 70.2463 -173.3552 65.7088 -172.9749 -56.5765 -179.7939 58.0929 -57.714 58.0674 -64.0458 -179.8528 -57.7208 -179.834 64.3591 -60.2348 175.3081 56.2584 178.0751 53.6179 -65.4318 62.5081 -61.949 179.0013 179.8429 57.7438 -58.0299 -58.0318 179.8691 64.0954 57.7674 -64.3318 179.8946 -59.1293 61.3775 -179.2466 65.5264 -173.9667 -54.5909 -176.8461 -56.3392 63.0366 64.7162 -175.549 -55.3285 -60.5962 59.1386 179.3591 -176.593 -56.8582 63.3623 -179.9462 -57.8489 57.9428 -57.8598 64.2375 -179.9708 57.9172 -179.9855 -64.1938 179.8873 57.8219 -58.0403 57.794 -64.2714 179.8664 -57.9888 179.9459 64.0836 179.9603 57.8093 -57.8781 -57.9092 179.9398 64.2524 57.8065 -64.3445 179.9681 59.7273 -59.8202 179.9589 -178.3474 62.1051 -58.1158 -62.194 178.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.2089 -1.1266 -1.4152 1.8209 -126.6953 -117.1700 -125.7477 -9.7802 -10.9828 -1.1687 -3.4909 6.0343 -2.5434 -9.7802 -10.9828 -1.1687 96.7528 -27.0999 -0.2062 64.8379 -97.9777 -104.8064 -2.0326 0.3198 2.8450 9.7333 -33310.8210 -490.6816 -364.4248 -793.4235 -663.9629 -240.4831 -38.7088 9.9025 -19.7965 -5054.5773 -5614.4017 -166.6116 -23.0090 35.6151 3.7127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,17,18,15,14,13,11,9,7,5,3,2,4,6,8,10,16,12,1/rA:57OCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s1s12;s12;s15;s18;s2;s2;s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2815098 0.0414698 0.0412108 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= 234 235 237 237 237 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 18145 NPrTT= 88084 LenC2= 11652 LenP2D= 35516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 230 230 232 232 232 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -782.209583308455 -782.405458799546 -0.195875491091 -782.816613310790 -0.411154511244 -782.820760049783 -0.004146738993 -782.826458672261 -0.005698622478 -782.826489262891 -0.000030590631 -782.826494946539 -0.000005683647 -782.826385670908 0.000109275631 -782.826385770485 -0.000000099577 -782.826385780084 -0.000000009599 -782.826385793882 -0.000000013798 -782.826385794231 -0.000000000349 -782.826385794232 -0.000000000001 -782.826385794245 -0.000000000013 -782.826385794 14 7.794819843473e+02 -4.435584984812e+03 1.564414706794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284388. IVT= 234124 IEndB= 234124 NGot= 939524096 MDV= 308756657 LenX= 308756657 LenY= 308685460 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.21905002e-02 -4.43252114e-01 -5.56770351e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 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 1 1 1 1 1 1 1 1 1 1 1 -0.003280654 0.007195789 0.033061087 0.000091820 -0.002178078 -0.002446660 0.004215446 0.003984704 0.004001640 0.001148232 0.002126012 0.002344726 0.003607841 -0.006753672 -0.007100658 -0.000217417 -0.001128015 -0.001820442 0.000106139 0.007779280 0.008886039 0.002581542 0.000095731 0.000655301 -0.000158978 -0.007513267 -0.009157116 -0.004341722 -0.002940889 0.000420982 -0.003937704 0.006414393 0.007275712 -0.001757153 -0.001091384 0.011701483 -0.004179349 -0.003031941 -0.004116278 0.000327423 0.001648857 0.002445318 -0.000114343 -0.002697925 -0.001600171 0.000306352 0.006689010 -0.022522101 0.003105245 0.000589450 -0.001298252 0.002720719 -0.000151405 -0.000899078 -0.002591715 0.000566118 0.000430768 -0.000205790 0.008449547 0.000070791 0.000146152 -0.000571172 0.008355145 -0.000111427 0.000586143 -0.008536662 0.000232609 -0.008474635 0.000024646 -0.000477470 0.000718778 -0.008209213 0.000000946 -0.008229918 0.000055707 -0.000776640 0.008038248 -0.000033137 -0.000166684 -0.000747341 0.008046185 0.000166134 -0.000477873 0.008243972 -0.000212412 0.008620023 0.000025693 -0.000321676 0.000946634 -0.007731671 0.000793659 -0.007846803 -0.000008504 -0.000553514 0.000447079 -0.009169673 0.000304434 -0.008479774 0.000115824 0.000141301 -0.001043525 0.007734918 -0.000601548 0.007858638 0.000109221 0.000973378 0.007743005 -0.000905226 0.001920766 -0.002298329 0.006307536 0.000655274 -0.008113548 -0.000178511 0.000354185 0.000930137 -0.008022325 -0.000465395 -0.001507943 -0.008957871 0.000312968 0.008251543 0.000251264 0.000210135 -0.000968259 0.008087447 0.000154392 0.000770550 -0.008392740 -0.000210250 -0.008449289 -0.000258989 -0.000480546 0.008417036 -0.000032467 0.000080238 -0.000509307 0.008533620 -0.009743332 -0.000843573 -0.010376050 0.009541018 0.002420569 -0.011029399 -0.000464614 -0.002823200 0.005084540 0.007424332 -0.001576876 -0.001947504 -0.000738812 0.006874249 -0.000730979 0.001789521 -0.008193587 -0.000438716 0.000890922 0.000179583 -0.008344753 -0.001787317 0.007469150 0.000168768 -0.001104969 -0.000589168 0.007492622 -0.007330223 -0.002056807 -0.001688392 0.002028532 -0.014522755 0.006022580 0.033061087 0.005685648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.837643497147 -782.837654774070 -0.000011276923 -782.837654817521 -0.000000043451 -782.837654888254 -0.000000070733 -782.837654899794 -0.000000011540 -782.837654900275 -0.000000000481 -782.837654900266 0.000000000009 -782.837654900 7 7.783618861865e+02 -4.406519853337e+03 1.550606621338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284388. IVT= 234124 IEndB= 234124 NGot= 939524096 MDV= 308756657 LenX= 308756657 LenY= 308685460 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= 35511 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 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 -18.751673 -9.934933 -9.894550 -9.883652 -9.880750 -9.880667 -9.880576 -9.880457 -9.880303 -9.880198 -9.879988 -9.879873 -9.879474 -9.879299 -9.878460 -9.878002 -9.875722 -9.874248 -9.869219 -0.916028 -0.728555 -0.724847 -0.716605 -0.704120 -0.687668 -0.667476 -0.643923 -0.617601 -0.602293 -0.589441 -0.561039 -0.534201 -0.512899 -0.508428 -0.505251 -0.500641 -0.500078 -0.487396 -0.450742 -0.425051 -0.418579 -0.408873 -0.401204 -0.395334 -0.381867 -0.376885 -0.371298 -0.368033 -0.366118 -0.358559 -0.350962 -0.345913 -0.339674 -0.332819 -0.325772 -0.315524 -0.312795 -0.311981 -0.305532 -0.299416 -0.294026 -0.286958 -0.284161 -0.283534 -0.277405 -0.276093 -0.272032 -0.270646 -0.269817 -0.266981 -0.266280 -0.265359 -0.263932 -0.258212 -0.255537 -0.239418 -0.210398 0.040925 0.087721 0.089395 0.090722 0.091524 0.094577 0.101009 0.102126 0.108387 0.113380 0.117432 0.121715 0.130370 0.131269 0.139922 0.142316 0.147872 0.148628 0.151844 0.154362 0.157537 0.158671 0.160112 0.165118 0.169387 0.172987 0.175288 0.178903 0.182005 0.182999 0.184710 0.188244 0.192100 0.195776 0.197969 0.198683 0.200241 0.204948 0.205905 0.207142 0.209400 0.216090 0.217448 0.224097 0.229097 0.232324 0.235630 0.236569 0.241674 0.245793 0.250188 0.250489 0.259152 0.263761 0.271662 0.282624 0.282932 0.287313 0.289135 0.297549 0.311560 0.312230 0.312622 0.313678 0.314627 0.316898 0.322583 0.326223 0.334461 0.340155 0.342535 0.356749 0.359638 0.364740 0.366776 0.376358 0.383287 0.389812 0.393101 0.396106 0.403343 0.413129 0.418545 0.426380 0.433069 0.441464 0.449771 0.466569 0.471226 0.475686 0.480572 0.488731 0.501697 0.509487 0.512403 0.516026 0.520791 0.523803 0.531534 0.540829 0.553595 0.556011 0.566193 0.570746 0.579748 0.599483 0.621318 0.659502 0.681486 0.745873 0.771752 0.780081 0.839216 0.850385 0.863837 0.878471 0.883194 0.892926 0.917114 0.939067 0.953895 0.956617 0.967556 0.969967 0.976482 0.984192 0.989524 0.994589 0.999279 1.008899 1.015902 1.028137 1.029986 1.033537 1.046529 1.053235 1.068679 1.079606 1.087176 1.094643 1.103663 1.113220 1.120969 1.122069 1.136469 1.143841 1.148993 1.157563 1.171087 1.177521 1.180933 1.181770 1.183937 1.188304 1.194117 1.199272 1.212722 1.220934 1.250742 1.260009 1.272847 1.312625 1.359005 1.369768 1.385010 1.432915 1.487309 1.542262 1.588585 1.666442 22.475967 22.501390 22.536145 22.562401 22.582708 22.601180 22.618358 22.629905 22.640807 22.654724 22.666978 22.677128 22.686294 22.694652 22.698781 22.699679 22.701666 22.704643 41.480980 29.119462 15.960108 15.958924 15.958936 15.959039 15.958004 15.958007 15.957994 15.958319 15.957792 15.958358 15.957737 15.958286 15.957843 15.958104 15.957852 15.957733 15.957742 15.956930 2.544976 1.324335 1.335997 1.338437 1.347703 1.361521 1.378974 1.399421 1.422165 1.484787 1.443280 1.463352 1.469998 1.413583 1.121159 1.157740 1.281110 1.260242 1.388288 1.395602 0.802645 0.828911 0.874988 1.002548 0.953876 1.005111 1.044644 1.067210 1.045386 1.110953 1.080695 1.007320 1.191621 1.172122 1.034648 1.153858 1.131077 1.297314 1.182503 1.397877 1.102703 1.321379 1.130058 1.357346 1.333102 1.126477 1.234025 1.194718 1.102006 1.170843 1.044250 1.007165 1.020456 1.050450 1.544751 1.602691 1.586061 2.167318 1.402585 1.018529 1.011927 0.933928 1.001617 0.932253 1.157283 1.130595 1.057367 1.082128 1.078638 1.051041 1.099267 1.150962 1.175120 1.057463 1.224326 1.091887 1.394654 1.099056 1.178095 1.120590 0.880799 1.345271 1.204991 1.250446 1.212522 1.070020 0.952870 0.965456 1.043302 1.347559 1.248638 1.100569 1.083763 1.219477 1.043561 1.176015 1.099288 1.142254 1.175127 1.233021 1.327984 1.171136 1.342260 1.316055 1.488913 1.462727 1.375224 1.553402 1.600678 1.540901 1.570321 1.308218 1.471785 1.275125 1.527932 1.884663 1.439377 1.436519 1.079134 1.054032 1.768242 1.025371 1.047221 1.388872 1.331456 1.365453 1.565315 1.929641 1.408933 1.544336 1.536314 1.547386 1.875244 1.531788 1.628288 1.673457 1.531973 1.594472 1.554321 2.085331 2.358675 2.285676 1.746974 2.046338 2.061455 2.023303 1.910624 2.163711 1.973604 2.090801 2.511493 2.086308 2.203098 2.335735 2.860790 2.656795 2.271972 1.902385 1.738618 1.668595 1.228313 1.101697 1.987799 1.710518 1.956441 2.491958 2.066601 1.789121 2.291810 2.618337 3.108739 3.002296 2.907086 3.159664 2.345778 3.025835 3.123303 3.057178 3.134058 3.099815 2.408177 3.040582 3.130642 3.119653 3.043300 2.523073 3.053879 3.029044 3.048767 2.750388 3.027923 2.926348 2.730495 2.776712 2.704678 2.605207 2.580298 2.609040 2.603047 2.672429 2.609348 2.581119 2.625256 2.573666 2.604269 2.638996 2.562009 2.564944 2.563454 2.589488 2.582838 2.576365 2.576254 2.580782 2.670485 2.620254 2.643685 2.653692 2.849283 2.720297 2.888578 2.881862 2.826037 2.778894 2.808865 2.848560 2.870871 4.549952 57.414815 57.414650 57.415517 57.416486 57.415553 57.413095 57.408994 57.405081 57.403976 57.398449 57.391662 57.385729 57.381493 57.378334 57.369793 57.370478 57.376249 57.373512 105.853271 7.783618861865D+02 PT2635.500S 2017-07-26T13:46:31.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13227 0.85957 0.94010 0.90549 1.35742 1.03396 1.07698 0.53032 0.26255 0.34892 1.17427 0.81418 0.72486 0.60351 0.86740 0.90397 0.90150 0.04914 0.18361 0.17868 1.17427 0.81418 0.72490 0.60289 0.86844 0.90356 0.90032 0.04857 0.18317 0.17709 1.17427 0.81419 0.72503 0.60281 0.86743 0.90377 0.90104 0.04912 0.18118 0.17774 1.17426 0.81418 0.72498 0.60301 0.86914 0.90373 0.90082 0.05146 0.18571 0.17800 1.17427 0.81418 0.72455 0.60743 0.86588 0.90342 0.90351 0.04448 0.17885 0.17785 1.17427 0.81418 0.72498 0.60270 0.86992 0.90390 0.89947 0.05079 0.18577 0.17651 1.17426 0.81418 0.72448 0.60783 0.86860 0.90753 0.89995 0.04803 0.18942 0.17689 1.17427 0.81418 0.72501 0.60270 0.86967 0.90470 0.89901 0.05049 0.18625 0.17575 1.17427 0.81418 0.72424 0.62100 0.85813 0.90224 0.91050 0.03552 0.15949 0.18139 1.17427 0.81419 0.72508 0.60264 0.86913 0.90465 0.89981 0.05093 0.18696 0.17611 1.17431 0.81411 0.72676 0.54299 0.87056 0.85102 0.90435 0.03324 0.00779 0.12285 1.17427 0.81419 0.72504 0.60260 0.86804 0.90503 0.89914 0.04724 0.18306 0.17413 1.17427 0.81419 0.72533 0.60199 0.86765 0.90493 0.90012 0.04485 0.17994 0.17329 1.17427 0.81421 0.72642 0.59625 0.86695 0.90307 0.90151 0.03882 0.17253 0.16725 1.17435 0.81421 0.74559 0.60814 0.95833 0.91201 0.74103 0.23102 0.15508 0.05412 1.17422 0.81428 0.72609 0.68772 0.88885 0.90835 0.92394 0.17537 0.20378 0.22940 1.17426 0.81426 0.72616 0.58795 0.86301 0.90658 0.90410 0.04504 0.17630 0.16950 1.17422 0.81433 0.72673 0.66949 0.89147 0.91741 0.91371 0.16385 0.21885 0.21124 0.51958 0.28095 0.51950 0.28113 0.51967 0.28274 0.51944 0.28393 0.51972 0.28055 0.51963 0.28180 0.51965 0.27726 0.51961 0.27834 0.51890 0.28083 0.51945 0.28527 0.51968 0.27756 0.51970 0.27746 0.51988 0.28998 0.52118 0.26816 0.51967 0.27633 0.51965 0.27843 0.51910 0.29032 0.51582 0.26258 0.51964 0.27788 0.51957 0.27959 0.52052 0.28317 0.51946 0.28388 0.51950 0.28197 0.51937 0.28482 0.51923 0.28721 0.51904 0.28782 0.51897 0.29097 0.52629 0.26880 0.52493 0.28483 0.51233 0.24367 0.51638 0.27812 0.51594 0.27295 0.51957 0.28176 0.51960 0.28145 0.51568 0.27288 0.51565 0.27304 0.51608 0.26709 0.50024 0.15095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O 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 H H H H H H H H H H H -0.447589 -0.401126 -0.397380 -0.396566 -0.405292 -0.394420 -0.402481 -0.411177 -0.402024 -0.380968 -0.403763 -0.047975 -0.392737 -0.386557 -0.361294 -0.393868 -0.732009 -0.367167 -0.701293 0.199473 0.199366 0.197590 0.196624 0.199731 0.198568 0.203085 0.202057 0.200278 0.195275 0.202753 0.202839 0.190136 0.210660 0.203997 0.201924 0.190583 0.221601 0.202487 0.200840 0.196314 0.196655 0.198529 0.195802 0.193561 0.193139 0.190052 0.204907 0.190245 0.243994 0.205501 0.211106 0.198672 0.198941 0.211447 0.211312 0.216833 0.348811 0.00000 -9.88067 -9.88058 -9.88046 -9.88030 -9.88020 -9.87999 -9.87987 -9.87947 -9.87930 -9.87846 -9.87800 -9.87572 -9.87425 -9.86922 -0.91603 -0.72856 -0.72485 -0.71661 -0.70412 -0.68767 -0.66748 -0.64392 -0.61760 -0.60229 -0.58944 -0.56104 -0.53420 -0.51290 -0.50843 -0.50525 -0.50064 -0.50008 -0.48740 -0.45074 -0.42505 -0.41858 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0.43307 0.44146 0.44977 0.46657 0.47123 0.47569 0.48057 0.48873 0.50170 0.50949 0.51240 0.51603 0.52079 0.52380 0.53153 0.54083 0.55360 0.55601 0.56619 0.57075 0.57975 0.59948 0.62132 0.65950 0.68149 0.74587 0.77175 0.78008 0.83922 0.85039 0.86384 0.87847 0.88319 0.89293 0.91711 0.93907 0.95390 0.95662 0.96756 0.96997 0.97648 0.98419 0.98952 0.99459 0.99928 1.00890 1.01590 1.02814 1.02999 1.03354 1.04653 1.05324 1.06868 1.07961 1.08718 1.09464 1.10366 1.11322 1.12097 1.12207 1.13647 1.14384 1.14899 1.15756 1.17109 1.17752 1.18093 1.18177 1.18394 1.18830 1.19412 1.19927 1.21272 1.22093 1.25074 1.26001 1.27285 1.31262 1.35901 1.36977 1.38501 1.43292 1.48731 1.54226 1.58859 1.66644 22.47597 22.50139 22.53614 22.56240 22.58271 22.60118 22.61836 22.62990 22.64081 22.65472 22.66698 22.67713 22.68629 22.69465 22.69878 22.69968 22.70167 22.70464 41.48098 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 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 -18.75167 -9.93493 -9.89455 -9.88365 -9.88075 -9.88067 -9.88058 -9.88046 -9.88030 -9.88020 -9.87999 -9.87987 -9.87947 -9.87930 -9.87846 -9.87800 -9.87572 -9.87425 -9.86922 -0.91603 -0.72856 -0.72485 -0.71661 -0.70412 -0.68767 -0.66748 -0.64392 -0.61760 -0.60229 -0.58944 -0.56104 -0.53420 -0.51290 -0.50843 -0.50525 -0.50064 -0.50008 -0.48740 -0.45074 -0.42505 -0.41858 -0.40887 -0.40120 -0.39533 -0.38187 -0.37689 -0.37130 -0.36803 -0.36612 -0.35856 -0.35096 -0.34591 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5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13236 0.85952 0.94296 0.92291 1.34479 1.03932 1.04917 0.53178 0.28390 0.36189 1.17431 0.81421 0.72345 0.61888 0.85934 0.89636 0.89511 0.04971 0.17806 0.17644 1.17431 0.81421 0.72341 0.61899 0.85960 0.89617 0.89481 0.05037 0.17903 0.17579 1.17431 0.81421 0.72344 0.61871 0.86007 0.89650 0.89403 0.05143 0.17987 0.17486 1.17431 0.81421 0.72342 0.61901 0.85938 0.89612 0.89523 0.04993 0.17807 0.17650 1.17431 0.81420 0.72304 0.62316 0.85858 0.89638 0.89581 0.04715 0.17756 0.17603 1.17431 0.81421 0.72343 0.61896 0.85949 0.89601 0.89514 0.05016 0.17845 0.17630 1.17430 0.81421 0.72316 0.62243 0.86187 0.90192 0.89009 0.05194 0.18955 0.17092 1.17431 0.81421 0.72345 0.61890 0.85938 0.89602 0.89532 0.04987 0.17774 0.17653 1.17430 0.81420 0.72326 0.63184 0.85125 0.90038 0.90309 0.03804 0.16004 0.17685 1.17431 0.81421 0.72352 0.61865 0.85948 0.89597 0.89526 0.04984 0.17775 0.17602 1.17435 0.81411 0.72665 0.54905 0.86609 0.84647 0.89501 0.03664 0.00342 0.13061 1.17431 0.81421 0.72358 0.61842 0.85928 0.89604 0.89531 0.04916 0.17631 0.17524 1.17431 0.81422 0.72387 0.61766 0.85966 0.89596 0.89518 0.04669 0.17348 0.17187 1.17432 0.81423 0.72489 0.61167 0.85867 0.89559 0.89474 0.04017 0.17008 0.16898 1.17445 0.81421 0.74392 0.62885 0.94769 0.89730 0.72369 0.22933 0.14254 0.06328 1.17426 0.81430 0.72439 0.69877 0.88079 0.90333 0.91909 0.17416 0.20910 0.22738 1.17431 0.81428 0.72450 0.60692 0.85287 0.89827 0.89729 0.04728 0.17155 0.16946 1.17427 0.81436 0.72500 0.68403 0.88303 0.90827 0.90700 0.16758 0.21790 0.21548 0.51392 0.29341 0.51395 0.29157 0.51403 0.29519 0.51395 0.29301 0.51399 0.29347 0.51398 0.29263 0.51395 0.29300 0.51396 0.29224 0.51362 0.28964 0.51393 0.29663 0.51397 0.29318 0.51398 0.29261 0.51396 0.30396 0.51562 0.27628 0.51395 0.29258 0.51394 0.29305 0.51422 0.30070 0.51098 0.26305 0.51393 0.29320 0.51392 0.29361 0.51531 0.29686 0.51382 0.29463 0.51383 0.29431 0.51370 0.29727 0.51369 0.29708 0.51357 0.29895 0.51358 0.29885 0.51767 0.27828 0.51612 0.29595 0.50811 0.24861 0.51170 0.28767 0.51163 0.27950 0.51420 0.29118 0.51422 0.29116 0.51098 0.27939 0.51097 0.27938 0.51144 0.27389 0.49147 0.16352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O 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 H H H H H H H H H H H -0.468593 -0.385874 -0.386691 -0.387414 -0.386181 -0.386209 -0.386462 -0.400395 -0.385722 -0.373254 -0.385001 -0.042404 -0.381857 -0.372906 -0.353332 -0.365266 -0.725569 -0.356729 -0.696900 0.192665 0.194476 0.190782 0.193035 0.192541 0.193391 0.193049 0.193799 0.196740 0.189444 0.192851 0.193410 0.182084 0.208095 0.193474 0.193009 0.185078 0.225971 0.192868 0.192469 0.187832 0.191555 0.191858 0.189033 0.189229 0.187481 0.187577 0.204048 0.187928 0.243282 0.200636 0.208870 0.194620 0.194624 0.209634 0.209649 0.214662 0.345010 0.00000 1.33537990e-01 -4.41101986e-01 -5.24330329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3394 -1.1212 -1.3327 1.7744 -124.0088 -118.3186 -125.4304 -10.2800 -10.7656 -1.1352 -1.4228 4.2673 -2.8445 -10.2800 -10.7656 -1.1352 114.2419 -24.0256 0.6337 61.9835 -104.7002 -98.3756 2.1969 -1.1883 3.5989 7.3314 -33885.9294 -486.4114 -362.6489 -907.4536 -682.2814 -225.0967 -45.3865 19.4776 -28.6961 -5247.2496 -5735.6665 -163.5014 -37.4816 43.9722 -9.6133 0 -782.8376549 6.599E-9 2.473E-5 -1.0578528,3.1726489,-2.1147961,-7.6429622,-8.0039346,-0.8439655 C01 [X(C18H38O1)] 0.133538 -0.441102 -0.5243303 @ -0.000068527 0.000057221 -0.000138186 -0.000011906 -0.000013259 -0.000009082 0.000003009 0.000016310 0.000012674 -0.000006400 0.000011107 0.000012385 0.000006749 -0.000039839 -0.000033174 -0.000003119 -0.000007188 -0.000010428 -0.000020214 0.000043590 0.000041326 0.000035895 0.000023583 0.000014312 0.000021769 -0.000044969 -0.000040267 -0.000035039 0.000002234 0.000003201 -0.000006878 0.000039417 0.000036342 -0.000001558 0.000035095 0.000057804 -0.000002626 -0.000011234 -0.000012206 0.000019353 0.000004400 0.000007167 -0.000018190 -0.000007175 -0.000007178 0.000045405 -0.000049016 0.000171338 0.000021230 0.000050847 -0.000008630 -0.000003703 0.000010167 0.000008691 -0.000003396 -0.000009239 -0.000012695 0.000001223 0.000012206 0.000003608 -0.000001727 0.000004437 0.000004986 -0.000003662 -0.000003762 -0.000011390 0.000004299 -0.000011704 0.000002558 -0.000002032 -0.000009387 -0.000011514 -0.000000406 -0.000009722 0.000001981 0.000001422 0.000020970 0.000005726 -0.000006149 0.000012111 0.000013850 -0.000004087 0.000001062 0.000006444 0.000006567 0.000006232 0.000000065 0.000000360 -0.000011629 -0.000018463 0.000002400 -0.000019850 -0.000006168 -0.000010172 -0.000012905 -0.000014209 -0.000002418 -0.000014231 0.000000867 -0.000001658 0.000013583 0.000016271 -0.000001546 0.000021697 0.000005942 0.000008904 -0.000000579 -0.000004092 0.000006840 -0.000011507 0.000000763 0.000001836 -0.000018803 -0.000006788 0.000002245 -0.000009429 -0.000017069 -0.000005782 -0.000011691 -0.000054803 -0.000003808 0.000011854 -0.000000020 0.000006117 0.000008214 0.000006848 0.000000960 -0.000006197 -0.000010673 -0.000002604 -0.000004485 0.000002126 -0.000000948 0.000014933 -0.000001187 0.000006772 0.000007930 0.000006773 -0.000022086 -0.000002653 -0.000013413 0.000000791 -0.000018047 -0.000012686 0.000002555 -0.000022719 0.000003605 0.000005705 -0.000016638 0.000006351 -0.000019478 -0.000019291 -0.000017010 0.000000832 -0.000005033 0.000003661 0.000004829 -0.000006799 -0.000010596 0.000007670 0.000013183 -0.000004533 0.000005644 0.000004934 0.000010025 -0.000004858 0.000003351 -0.000000009 0.000043596 -0.000021692 0.000018777 232.1919999999999 AuxInfo=1/0/N:19,17,18,15,14,13,11,9,7,5,3,2,4,6,8,10,16,12,1/rA:57OCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s1s12;s12;s15;s18;s2;s2;s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102829 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H38O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,17,18,15,14,13,11,9,7,5,3,2,4,6,8,10,16,12,1/rA:57OCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s1s12;s12;s15;s18;s2;s2;s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6969.inp" -scrdir="/scratch/" chk=000102829-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102829 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000038 0.099194 0.022863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.750497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.7136842948 266 608 266 77 77 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 57 57 57 1.00e+00 60 F C18H38O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,17,18,15,14,13,11,9,7,5,3,2,4,6,8,10,16,12,1/rA:57OCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s1s12;s12;s15;s18;s2;s2;s4;s4;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2815097 0.0414698 0.0412108 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= 18145 NPrTT= 88084 LenC2= 11652 LenP2D= 35516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 229 230 232 232 232 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -782.259323302375 -782.435188869416 -0.175865567041 -782.824480234262 -0.389291364846 -782.830335171994 -0.005854937733 -782.837392071881 -0.007056899887 -782.837437825532 -0.000045753651 -782.837443829990 -0.000006004458 -782.837603827552 -0.000159997562 -782.837604528235 -0.000000700683 -782.837604503365 0.000000024869 -782.837604562575 -0.000000059210 -782.837604562855 -0.000000000280 -782.837604562850 0.000000000005 -782.837604562884 -0.000000000034 -782.837604563 14 7.783619608477e+02 -4.406519967078e+03 1.550606717372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234580 IEndB= 234580 NGot= 402653184 MDV= 402506267 LenX= 402506267 LenY= 402435070 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652344 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= 530000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.62D+02 3.61D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 6.15D+00 4.03D-01. 171 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.75D-02 1.88D-02. 168 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.20D-06 1.01D-04. 55 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.54D-11 1.08D-06. 3 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.67D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 739 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.450 0.315 174.633 0.833 -2.272 166.760 297.690 -1.646 294.557 -0.162 2.558 295.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4237S 2017-07-26T14:04:28.000+02:00 -18.75167 -9.93493 -9.89455 -9.88365 -9.88075 -9.88067 -9.88057 -9.88046 -9.88030 -9.88020 -9.87999 -9.87987 -9.87947 -9.87930 -9.87846 -9.87800 -9.87572 -9.87425 -9.86922 -0.91603 -0.72855 -0.72485 -0.71660 -0.70412 -0.68767 -0.66747 -0.64392 -0.61760 -0.60229 -0.58944 -0.56104 -0.53420 -0.51290 -0.50843 -0.50525 -0.50064 -0.50008 -0.48740 -0.45074 -0.42505 -0.41858 -0.40887 -0.40120 -0.39533 -0.38187 -0.37688 -0.37130 -0.36803 -0.36612 -0.35856 -0.35096 -0.34591 -0.33967 -0.33282 -0.32577 -0.31552 -0.31279 -0.31198 -0.30553 -0.29942 -0.29403 -0.28696 -0.28416 -0.28353 -0.27740 -0.27609 -0.27203 -0.27065 -0.26982 -0.26698 -0.26628 -0.26536 -0.26393 -0.25821 -0.25554 -0.23942 -0.21040 0.04092 0.08772 0.08940 0.09073 0.09153 0.09458 0.10101 0.10213 0.10839 0.11338 0.11743 0.12172 0.13037 0.13127 0.13992 0.14232 0.14788 0.14863 0.15185 0.15437 0.15754 0.15867 0.16012 0.16512 0.16939 0.17299 0.17529 0.17891 0.18201 0.18300 0.18472 0.18825 0.19210 0.19578 0.19797 0.19869 0.20024 0.20495 0.20591 0.20714 0.20941 0.21609 0.21745 0.22410 0.22909 0.23232 0.23563 0.23657 0.24167 0.24580 0.25019 0.25049 0.25915 0.26376 0.27167 0.28263 0.28293 0.28731 0.28914 0.29756 0.31157 0.31224 0.31263 0.31369 0.31463 0.31690 0.32259 0.32623 0.33446 0.34016 0.34254 0.35675 0.35964 0.36473 0.36678 0.37636 0.38329 0.38981 0.39310 0.39611 0.40334 0.41312 0.41855 0.42638 0.43307 0.44146 0.44977 0.46657 0.47123 0.47569 0.48058 0.48873 0.50170 0.50948 0.51240 0.51603 0.52079 0.52380 0.53153 0.54083 0.55359 0.55601 0.56619 0.57074 0.57975 0.59949 0.62132 0.65950 0.68149 0.74588 0.77175 0.78009 0.83922 0.85039 0.86384 0.87847 0.88320 0.89293 0.91712 0.93907 0.95390 0.95662 0.96756 0.96997 0.97649 0.98419 0.98952 0.99459 0.99928 1.00890 1.01590 1.02814 1.02999 1.03353 1.04653 1.05324 1.06868 1.07961 1.08718 1.09464 1.10367 1.11322 1.12097 1.12207 1.13647 1.14384 1.14899 1.15756 1.17109 1.17752 1.18094 1.18177 1.18394 1.18831 1.19412 1.19927 1.21272 1.22094 1.25075 1.26001 1.27285 1.31263 1.35901 1.36977 1.38501 1.43291 1.48731 1.54226 1.58859 1.66643 22.47597 22.50139 22.53615 22.56240 22.58271 22.60118 22.61836 22.62990 22.64081 22.65472 22.66698 22.67713 22.68629 22.69465 22.69878 22.69968 22.70167 22.70464 41.48098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O 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 H H H H H H H H H H H -0.468596 -0.385842 -0.386653 -0.387394 -0.386138 -0.386165 -0.386418 -0.400508 -0.385672 -0.373233 -0.384953 -0.042421 -0.381804 -0.372854 -0.353285 -0.365261 -0.725515 -0.356711 -0.696844 0.192655 0.194456 0.190764 0.193031 0.192517 0.193378 0.193033 0.193774 0.196718 0.189435 0.192824 0.193393 0.182118 0.208128 0.193445 0.192990 0.185060 0.225987 0.192848 0.192440 0.187825 0.191534 0.191828 0.189002 0.189208 0.187460 0.187549 0.204074 0.187894 0.243279 0.200625 0.208866 0.194608 0.194607 0.209614 0.209632 0.214651 0.345018 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 O C C C C C C C C C C C C C C C C C C -0.123578 0.001270 -0.000759 -0.003599 0.000669 -0.000012 -0.000201 -0.010262 0.000763 0.037813 0.000336 0.145404 0.001557 0.005356 0.021725 0.026707 -0.072746 0.032503 -0.062947 0.00000 -1.34381830e-01 5.10197467e-01 -4.57077441e-01 2.67450410e+02 3.15009778e-01 1.74633024e+02 8.33354779e-01 -2.27225601e+00 1.66759694e+02 -32.2466 -7.7511 -0.0025 0.0010 0.0017 1.5122 6.2437 14.1268 19.1021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.5305 8.6443 18.7305 22.6735 33.0615 42.4854 49.1080 61.1293 70.2988 87.2618 93.1294 98.9444 116.2230 122.7307 128.5731 139.6397 144.6323 146.4771 155.3993 163.4002 197.2646 208.2655 220.8361 235.7481 242.5560 252.5848 277.3079 338.5391 342.2712 401.6612 404.5701 457.8475 463.3076 502.9843 506.5813 572.4139 716.4302 717.0398 719.2278 723.8660 732.5857 747.2123 768.3687 794.5114 805.5916 838.3571 876.9525 887.1316 913.5218 918.8480 942.6303 945.9362 961.4541 974.3320 981.8786 992.4257 1001.1374 1013.3469 1020.2434 1035.1251 1038.6128 1042.9139 1059.8410 1073.6025 1076.2601 1079.8023 1082.3471 1082.7261 1085.6080 1113.8835 1121.9557 1130.0717 1145.6272 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