Gaussian 09 GINC-KIMIK2026 CBGUSER 000202519 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2222999999998 0 1 AuxInfo=1/0/N:25,23,10,11,12,13,14,15,24,19,16,17,21,18,20,7,8,9,22,5,6,3,1,4,2/E:(3,4,5,6,7,8)(11,12)(16,17)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.1/rA:55OOO1O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s19;s3s20;s2s4s20;s21;s2;s24;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s1;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20810.inp" -scrdir="/scratch/" chk=000202519.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202519 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 9 47 22 24 21 22 7 10 11 12 8 13 14 15 9 16 9 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 44 18 45 19 20 46 21 22 23 48 49 50 25 51 52 53 54 55 1.3753 1.0045 1.3779 1.4652 1.2097 1.2117 1.5308 1.5403 1.544 1.5439 1.5338 1.5409 1.5412 1.5414 1.4167 1.3966 1.4185 1.3931 1.0956 1.0962 1.0954 1.098 1.0948 1.0966 1.098 1.0969 1.0947 1.0949 1.0949 1.0982 1.0939 1.0937 1.0979 1.0977 1.0942 1.0937 1.4041 1.0913 1.4055 1.0994 1.4645 1.3477 1.1052 1.5032 1.4779 1.4967 1.104 1.0972 1.0991 1.5135 1.1051 1.1046 1.1006 1.0986 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 22 7 7 7 10 10 11 8 8 8 13 13 14 5 5 9 6 6 9 1 1 7 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 18 8 8 18 16 16 17 18 18 20 19 19 21 3 3 20 2 2 4 21 21 21 48 48 49 2 2 2 25 25 51 24 24 24 53 53 54 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 47 24 10 11 12 11 12 12 13 14 15 14 15 15 9 16 16 9 17 17 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 44 44 18 45 45 17 19 19 20 46 46 21 22 22 20 23 23 4 20 20 48 49 50 49 50 50 25 51 52 51 52 52 53 54 55 54 55 55 112.5363 117.7284 112.7553 108.9693 108.9649 107.9769 107.9679 110.1917 112.0228 108.9196 108.603 108.38 108.416 110.5041 121.8016 121.1387 117.0595 121.3548 121.5463 117.0966 122.1493 114.6205 123.2302 111.8163 110.977 111.8509 106.8595 108.1836 106.891 112.4128 111.4903 110.9397 107.3945 106.8902 107.4492 112.4372 110.9223 111.5115 106.8732 107.4017 107.428 110.9277 111.9856 112.0605 107.0509 106.9314 107.6037 111.3563 111.257 111.2779 107.8209 107.5855 107.3486 111.2781 111.2584 111.2844 107.6959 107.3629 107.7717 121.3661 120.2048 118.4257 121.424 120.2239 118.3518 119.8044 118.6839 121.4878 126.8344 114.533 118.6196 124.4344 118.2587 117.3068 121.8771 123.1889 114.9324 121.5459 110.7187 127.7284 110.3671 112.0798 111.5155 107.1554 107.4653 108.0436 109.5872 100.6702 108.5696 113.339 112.7908 111.1123 111.2531 111.4933 111.5865 106.9641 107.5111 107.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 24 24 22 22 22 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 5 5 16 16 5 5 9 9 6 6 17 17 6 6 9 9 7 7 44 44 8 8 45 45 16 16 17 17 18 18 46 46 19 19 22 22 19 19 21 21 3 3 3 20 20 20 2 2 2 51 51 51 52 52 52 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 9 9 22 22 24 24 24 7 7 7 7 7 7 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 8 8 8 8 8 8 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 9 9 9 9 16 16 16 16 9 9 9 9 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 7 8 4 20 25 51 52 9 16 9 16 9 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 17 9 17 9 17 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 8 1 8 18 44 18 44 1 7 1 7 18 45 18 45 17 19 17 19 16 19 16 19 20 46 20 46 21 22 21 22 3 23 3 23 2 4 2 4 48 49 50 48 49 50 53 54 55 53 54 55 53 54 55 0.2958 -179.6532 -5.0712 175.8205 -78.1538 162.18 45.4387 -179.8018 0.0373 60.3253 -119.8356 -59.9432 119.8959 60.7535 179.9661 -60.7585 -178.8029 -59.5904 59.685 -59.6784 59.5342 178.8096 -61.8394 177.5022 57.7857 175.3726 54.7142 -65.0023 57.6699 -62.9884 177.295 61.9237 -57.6841 -177.3763 -175.2965 65.0956 -54.5966 -57.5883 -177.1962 63.1117 179.436 -1.1443 59.5548 -121.0254 -60.847 118.5727 176.8565 -63.6092 57.4237 -62.9474 56.5869 177.6198 57.0302 176.5645 -62.4027 57.6756 177.9877 -62.3517 -64.4372 55.875 175.5355 176.899 -62.7889 56.8717 61.0745 -59.0268 -179.2285 -176.9823 62.9164 -57.2853 -58.3404 -178.4417 61.3566 -0.3749 179.5697 179.7798 -0.2756 179.2567 -0.0661 -0.8969 179.7803 0.0478 -179.9005 -179.3967 0.6549 -179.3179 0.91 0.1255 -179.6466 1.6631 179.909 -179.0024 -0.7564 -1.2581 -179.4536 178.5182 0.3227 135.8962 -42.7636 -45.8886 135.4515 -0.2949 179.5817 178.3162 -1.8072 70.0666 -109.4938 -109.811 70.6285 175.3456 -3.6936 -4.7689 176.1919 114.8578 -125.7931 -4.5141 -65.5882 53.7609 175.04 69.9842 -49.3313 -169.944 -178.4497 62.2349 -58.3779 -51.0904 -170.4058 68.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18553 LenP2D= 56285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.56D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00203 0.00228 0.00231 0.00234 0.00238 0.00302 0.00491 0.00657 0.00770 0.00841 0.00850 0.01112 0.01236 0.01385 0.01466 0.01571 0.01717 0.01783 0.01932 0.01980 0.02027 0.02052 0.02097 0.02185 0.02629 0.02694 0.03280 0.04022 0.05021 0.05084 0.05106 0.05171 0.05231 0.05256 0.05270 0.05293 0.05389 0.05403 0.05484 0.05556 0.05592 0.05608 0.05622 0.05666 0.05681 0.05721 0.05805 0.05855 0.05911 0.06360 0.06621 0.07332 0.07492 0.11620 0.13751 0.14611 0.14919 0.15058 0.15566 0.15683 0.15824 0.15930 0.15960 0.15978 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.16014 0.16041 0.16061 0.16152 0.16167 0.16267 0.16426 0.18303 0.20347 0.22082 0.22745 0.23319 0.23564 0.23753 0.24537 0.24676 0.24872 0.25006 0.25099 0.25279 0.26124 0.27911 0.28222 0.28381 0.28402 0.28509 0.28738 0.29141 0.29615 0.30898 0.31873 0.32778 0.33019 0.33115 0.33131 0.33179 0.33511 0.33617 0.33662 0.33755 0.33840 0.33852 0.33860 0.33973 0.34003 0.34039 0.34052 0.34087 0.34111 0.34171 0.34191 0.34222 0.34254 0.34265 0.34283 0.34306 0.34313 0.34319 0.34359 0.34378 0.34422 0.34855 0.35378 0.35933 0.36834 0.39412 0.40103 0.42563 0.43621 0.45185 0.46307 0.47348 0.48370 0.49663 0.51704 0.54299 0.55411 0.71272 0.86233 0.99027 RFO step: Lambda=-4.52434097D-07. 1 2 3 0.00175860 0.00000226 0.00000000 0.00000206 0.00000027 0.00000027 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 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 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-0.00015 -0.00007 -0.00012 0.00067 0.00070 0.00064 0.00047 0.00050 0.00044 0.00094 0.00097 0.00091 -0.00028 -0.00065 0.00010 -0.00026 0.00048 -0.00010 0.00010 -0.00048 0.00047 0.00082 -0.00006 0.00029 -0.00067 -0.00044 -0.00015 0.00008 0.00002 0.00017 0.00059 0.00074 0.00001 -0.00016 -0.00022 -0.00039 0.00058 0.00042 0.00073 0.00058 -0.00056 -0.00004 -0.00040 0.00012 -0.00178 -0.00058 -0.00232 -0.00112 0.00041 -0.00051 0.00088 -0.00004 0.00009 0.00025 0.00027 -0.00106 -0.00090 -0.00088 0.00011 0.00022 0.00019 0.00018 0.00030 0.00027 0.00033 0.00044 0.00041 2.65922 1.86568 2.65249 2.82533 2.39203 2.38025 2.94073 2.93722 2.95738 2.95670 2.93186 2.93459 2.94772 2.94874 2.71378 2.65980 2.70870 2.66198 2.08788 2.08867 2.08791 2.09039 2.08942 2.08756 2.09055 2.08746 2.08930 2.08887 2.08847 2.08794 2.08986 2.09089 2.08063 2.08044 2.09014 2.09109 2.69418 2.06691 2.69304 2.05866 2.76004 2.62183 2.08354 2.85118 2.82349 2.88044 2.08121 2.09322 2.08093 2.89389 2.08270 2.08633 2.08361 2.08538 2.09011 1.93253 2.03103 1.95052 1.93490 1.93381 1.84974 1.85141 1.94037 1.94934 1.92354 1.91941 1.87637 1.87463 1.91949 2.13565 2.11201 2.03551 2.13158 2.10597 2.04561 2.11269 2.02424 2.14614 1.95331 1.90402 1.95296 1.87709 1.89511 1.87836 2.00516 1.91627 1.91943 1.87029 1.85927 1.88930 2.00307 1.91908 1.91748 1.85853 1.87199 1.88968 1.89675 1.96020 1.96126 1.87857 1.88025 1.88349 1.93003 1.91085 1.94725 1.88407 1.89740 1.89277 1.94794 1.93077 1.91062 1.89691 1.89232 1.88376 2.14514 2.08300 2.05489 2.13518 2.08605 2.06115 2.05817 2.02571 2.19896 2.34691 1.98086 1.95406 2.19458 2.00391 2.08392 2.12927 2.10097 2.04959 2.13362 1.94815 2.20035 1.93996 1.90486 1.90978 1.87793 1.92465 1.90609 1.93084 1.80788 1.89551 1.95488 1.94338 1.92612 1.93264 1.93438 1.91481 1.90209 1.88877 1.89006 0.00026 -3.12527 -0.03749 3.05732 -1.47960 2.70588 0.65824 3.13255 -0.01525 1.07320 -2.07461 -1.08990 2.04548 1.07341 -3.13468 -1.05823 -3.10013 -1.02503 1.05142 -1.03597 1.03912 3.11558 -1.04619 3.12796 1.05087 3.11727 1.00823 -1.06885 1.11315 -0.99589 -3.07297 1.04374 -1.05066 -3.12873 -3.11931 1.06947 -1.00860 -1.11623 3.07256 0.99449 -3.14005 0.01075 1.05861 -2.07378 -1.06044 2.09035 3.13225 -1.07451 1.05309 -1.03875 1.03767 -3.11791 1.02630 3.10272 -1.05286 1.05806 3.13184 -1.05604 -1.07026 1.00352 3.09883 -3.10612 -1.03234 1.06297 1.06584 -1.04860 -3.12231 -3.09259 1.07615 -0.99755 -1.05563 3.11311 1.03940 0.00642 3.13081 -3.12921 -0.00483 3.12505 0.00263 -0.02241 3.13835 0.00548 -3.11971 3.13818 0.01298 3.13832 0.04050 0.00549 -3.09234 0.03983 -3.12835 -3.12064 -0.00563 -0.03075 3.14036 3.06767 -0.04441 2.83312 -0.24660 -0.33751 2.86596 -0.06171 3.12266 3.01870 -0.08012 0.92013 -2.13384 -2.26603 0.96319 -2.95907 0.13357 0.22237 -2.96817 2.26842 -1.94626 0.13857 -0.95930 1.10920 -3.08916 1.14808 -0.96504 -3.05141 -3.12774 1.04232 -1.04405 -0.96155 -3.07467 1.12214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000030 0.008808 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.989427e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 9 47 22 24 21 22 7 10 11 12 8 13 14 15 9 16 9 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 18 44 18 45 19 20 46 21 22 23 48 49 50 25 51 52 53 54 55 1.4071 0.9874 1.4037 1.495 1.2657 1.2595 1.5562 1.5543 1.5649 1.5646 1.5515 1.5529 1.5598 1.5603 1.436 1.4074 1.4334 1.4086 1.1048 1.1052 1.1048 1.1062 1.1056 1.1046 1.1062 1.1046 1.1056 1.1054 1.1051 1.1048 1.1059 1.1064 1.101 1.1009 1.106 1.1065 1.4256 1.0937 1.425 1.0894 1.4605 1.3873 1.1026 1.5088 1.494 1.5241 1.1013 1.1077 1.1011 1.5314 1.1021 1.104 1.1026 1.1035 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 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 9 22 7 7 7 10 10 11 8 8 8 13 13 14 5 5 9 6 6 9 1 1 7 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 7 7 18 8 8 18 16 16 17 18 18 20 19 19 21 3 3 20 2 2 4 21 21 21 48 48 49 2 2 2 25 25 51 24 24 24 53 53 54 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 47 24 10 11 12 11 12 12 13 14 15 14 15 15 9 16 16 9 17 17 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 44 44 18 45 45 17 19 19 20 46 46 21 22 22 20 23 23 4 20 20 48 49 50 49 50 50 25 51 52 51 52 52 53 54 55 54 55 55 110.7282 116.3798 111.7494 110.8772 110.8022 105.9722 106.0787 111.1723 111.7034 110.222 109.9757 107.4906 107.397 109.9799 122.3786 120.9916 116.629 122.1319 120.6638 117.2026 121.0497 115.9807 122.963 111.9209 109.1062 111.8906 107.5384 108.5784 107.6235 114.8964 109.789 109.9831 107.1363 106.5378 108.2504 114.7565 109.9555 109.8676 106.498 107.2545 108.2677 108.6864 112.3173 112.3637 107.6216 107.7317 107.9176 110.5819 109.486 111.5748 107.9446 108.7121 108.4457 111.6116 110.6246 109.4739 108.6848 108.4198 107.9272 122.9029 119.3429 117.745 122.3358 119.5208 118.0981 117.9312 116.0632 125.9855 134.4538 113.4889 111.9795 125.7256 114.8212 119.41 121.9797 120.3887 117.4448 122.233 111.6393 126.069 111.1437 109.1287 109.435 107.5997 110.2798 109.2093 110.6382 103.5777 108.6087 112.0022 111.3494 110.3537 110.7317 110.8342 109.7031 108.9856 108.2187 108.2935 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 47 47 24 24 22 22 22 10 10 11 11 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 13 13 14 14 15 15 8 8 8 14 14 14 15 15 15 8 8 8 13 13 13 15 15 15 8 8 8 13 13 13 14 14 14 5 5 16 16 5 5 9 9 6 6 17 17 6 6 9 9 7 7 44 44 8 8 45 45 16 16 17 17 18 18 46 46 19 19 22 22 19 19 21 21 3 3 3 20 20 20 2 2 2 51 51 51 52 52 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 24 24 9 9 22 22 24 24 24 7 7 7 7 7 7 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 8 8 8 8 8 8 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 9 9 9 9 16 16 16 16 9 9 9 9 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 7 8 4 20 25 51 52 9 16 9 16 9 16 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 17 9 17 9 17 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 8 1 8 18 44 18 44 1 7 1 7 18 45 18 45 17 19 17 19 16 19 16 19 20 46 20 46 21 22 21 22 3 23 3 23 2 4 2 4 48 49 50 48 49 50 53 54 55 53 54 55 53 54 -0.0882 -179.1878 -2.165 175.2054 -84.7405 155.0736 37.7592 179.4195 -0.9134 61.4347 -118.8983 -62.5111 117.1559 61.6456 -179.4619 -60.4826 -177.4724 -58.58 60.3994 -59.2127 59.6797 178.6591 -60.156 179.033 60.0216 178.3993 57.5883 -61.4231 63.578 -57.233 -176.2444 59.8176 -60.1913 -179.2555 -178.7141 61.277 -57.7872 -63.959 176.0321 56.9679 -179.8527 0.6429 60.7183 -118.786 -60.7039 119.7917 179.3273 -61.7071 60.1964 -59.6427 59.3229 -178.7736 58.6621 177.6277 -60.4689 60.6213 179.4356 -60.5093 -61.3351 57.4791 177.5343 -177.9589 -59.1446 60.9105 61.0299 -60.1204 -178.9318 -177.2193 61.6304 -57.181 -60.537 178.3127 59.5013 0.3841 179.4193 -179.2966 -0.2614 179.0247 0.1564 -1.2898 179.8418 0.2873 -178.7933 179.808 0.7274 179.8512 2.3454 0.3231 -177.1827 2.2809 -179.2507 -178.8336 -0.3652 -1.7623 179.9381 175.7773 -2.5223 162.2926 -14.1535 -19.3798 164.1741 -3.5036 178.9176 172.9815 -4.5973 52.8214 -122.2268 -129.7012 55.2506 -169.5657 7.6823 12.6905 -170.0615 129.9655 -111.5268 7.9237 -54.9035 63.6042 -176.9453 65.7744 -55.3052 -174.8438 -179.2168 59.7036 -59.8351 -55.1114 -176.191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 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0.02179 0.03600 0.02878 -0.02502 -0.01785 -0.00466 0.00267 0.01483 0.02552 -0.07384 0.02129 -0.01276 0.00997 -0.04242 0.03077 -0.01204 0.06000 -0.00248 0.00025 -0.01437 0.00021 0.04898 0.02394 0.00391 0.01105 0.00297 0.01758 0.01913 -0.00450 0.02025 0.01369 0.02825 0.02176 0.04076 -0.05908 0.03890 0.02231 -0.03728 0.01143 -0.04391 -0.02714 -0.01144 -0.02068 -0.05260 -0.05604 0.01326 -0.02212 -0.03013 0.06348 -0.03928 0.06504 -0.05493 -0.00175 0.02237 0.04574 -0.03580 0.03973 -0.00087 0.01393 0.00271 -0.01817 -0.00198 0.03161 -0.00082 0.00453 -0.02485 -0.00647 0.00635 0.00582 -0.02359 0.02206 -0.00579 0.01236 0.01845 -0.01780 -0.01668 0.01825 0.05045 0.00000 0.14671 -0.09009 -0.02483 0.02044 -0.22199 0.06897 -0.04317 0.00401 0.00074 -0.08036 0.01439 0.07593 -0.02656 -0.00065 0.02639 0.03030 -0.01287 0.25749 -0.22821 0.38271 -0.01682 -0.22630 -0.52735 0.47830 0.85411 -0.36308 0.08809 -0.05094 0.08823 -0.12374 -0.12546 -0.18942 -0.18279 -0.40389 -0.01896 -0.17106 0.02805 0.12029 0.03363 -0.02684 0.16989 0.06989 0.20474 0.16836 -0.15069 0.03829 -0.06817 -0.07910 0.06866 -0.05222 0.01155 0.00503 -0.01095 -0.01031 -0.08448 -0.04918 -0.06762 0.04787 0.00310 0.00068 0.01731 0.00132 -0.00056 0.00039 0.00099 0.00450 0.01005 0.00454 0.00260 0.00106 0.00028 0.00043 0.00020 -0.00047 0.00014 -0.00007 0.00044 -0.00139 0.00108 -0.00501 -0.00161 0.00000 0.00218 -0.00030 0.00000 -0.00008 -0.00013 -0.00016 0.00031 0.00012 -0.00047 0.00008 0.00003 0.00053 0.00019 0.00012 0.00010 0.00023 0.00009 0.00002 0.00006 0.00005 -0.00017 0.00320 0.00047 0.00007 0.00004 0.00003 0.00554 -0.00063 0.00196 -0.00041 -0.00006 -0.00033 0.00023 -0.00064 0.00110 -0.00002 0.00026 -0.00312 0.00008 0.00095 0.01535 -0.01158 0.00050 0.01700 -0.01301 -0.00869 0.00014 -0.01249 0.01271 0.00424 0.00449 -0.00588 -0.00456 -0.02476 0.04265 0.01258 0.00180 0.01086 -0.02589 -0.00006 -0.01649 -0.02370 0.00094 -0.01180 0.03304 0.01321 0.00653 -0.11708 0.00650 0.07153 -0.02287 -0.02036 -0.06610 -0.00254 -0.06900 0.00084 0.05433 0.02864 -0.03917 -0.00344 -0.00220 0.01284 -0.00196 0.02254 -0.01689 -0.02018 -0.00659 -0.00682 -0.07679 0.00865 0.01670 -0.00736 -0.00288 -0.00149 -0.01807 -0.04895 0.01535 -0.00893 0.03905 -0.00660 0.05263 -0.21394 0.06003 0.06195 -0.19501 -0.01223 0.15271 0.02235 -0.53933 -0.08532 0.23625 0.10384 -0.10267 -0.04668 0.10021 -0.00541 -0.18005 -0.06883 -0.80842 0.05476 0.19292 -0.95792 -0.77341 -0.31664 -0.54473 -0.42367 -0.55845 0.43598 -0.41965 -0.02116 -0.41762 -0.29041 -0.32569 0.36223 0.03664 0.10815 -0.68824 0.17702 -0.24449 -0.09146 -0.19580 -0.18539 -0.23070 0.01287 -0.02839 -0.00867 -0.11471 -0.15000 0.05495 0.07767 0.12441 -0.00685 -0.00727 0.00259 0.02577 -0.05000 0.09284 0.05763 -0.54844 0.16169 -0.08608 0.04886 -0.29984 0.35683 -0.00702 0.37541 0.10049 0.07879 -0.01714 0.08683 0.36599 0.16775 0.04466 0.05659 0.13373 0.26646 0.10226 -0.06397 0.14018 0.06891 0.23048 0.15529 0.27364 -0.41562 0.27153 0.26970 -0.24262 0.22516 -0.35395 -0.22684 -0.14369 -0.17042 -0.39329 -0.55526 0.16097 -0.01857 -0.21062 0.59525 -0.24076 0.58198 -0.42885 0.00053 0.12101 0.29421 -0.19166 0.23019 -0.17246 0.10080 0.13200 -0.09610 -0.02526 0.11540 0.06376 -0.10415 -0.21328 -0.17163 0.12801 -0.05380 -0.27277 0.17691 -0.17182 -0.15632 0.43791 -0.02140 -0.05510 -0.14269 -0.49941 0.12124 -0.90734 0.31472 -0.22597 -0.15572 0.60038 -0.28606 0.02788 -0.03797 -0.16099 0.21841 0.07602 -0.16217 0.09655 -0.19414 -0.09845 0.01007 -0.02678 -0.38291 0.40322 -0.67595 0.02244 0.35992 1.15176 -0.88006 -1.69626 0.67551 -0.16343 0.17181 -0.08036 0.19728 0.19113 0.37462 0.34335 0.87712 0.04898 0.36272 -0.19045 -0.33651 0.04024 0.23319 0.13710 0.11828 0.00266 0.27970 0.03659 -0.05661 -0.10819 -0.02734 -0.03158 -0.01661 0.00624 0.03197 -0.01218 -0.05270 0.07037 0.14386 0.09466 -0.05571 -0.02111 -0.00177 -0.05802 0.00165 -0.00798 -0.00888 -0.01242 -0.04786 -0.10856 -0.05119 -0.02810 -0.01111 -0.00220 -0.00333 -0.00255 0.00564 0.00041 0.00086 -0.00347 0.01663 -0.01055 0.02284 0.00845 0.00010 -0.00469 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.1434 3.6503 0.8616 3.9210 -127.4929 -149.1227 -153.2428 -10.8611 8.3209 3.5097 15.7933 -5.8366 -9.9567 -10.8611 8.3209 3.5097 135.8466 -9.4820 -18.0678 -25.7042 15.8842 17.6417 10.8893 -8.2131 -16.3326 22.9377 -9200.3429 -3419.6866 -1159.9961 29.4824 24.5926 277.6810 318.9474 -80.6211 331.8581 -2300.2495 -2010.5534 -790.0259 161.3406 -42.0852 82.8653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,23,10,11,12,13,14,15,24,19,16,17,21,18,20,7,8,9,22,5,6,3,1,4,2/E:(3,4,5,6,7,8)(11,12)(16,17)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.1/rA:55OOO1O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s19;s3s20;s2s4s20;s21;s2;s24;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s1;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3074295 0.1142230 0.0903284 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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18308 LenP2D= 55182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.51D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 298 298 299 299 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1117.00172264104 -1117.22339458872 -0.221671947688 -1117.40676559453 -0.183371005804 -1116.17035070780 1.236414886730 -1117.52175328123 -1.351402573433 -1117.62811872082 -0.106365439590 -1117.63864166463 -0.010522943815 -1117.63927812472 -0.000636460085 -1117.63934140726 -0.000063282542 -1117.63937271289 -0.000031305633 -1117.63950751861 -0.000134805716 -1117.63951597975 -0.000008461142 -1117.63951232011 0.000003659645 -1117.63951666721 -0.000004347103 -1117.63951679676 -0.000000129548 -1117.63951679858 -0.000000001823 -1117.63951679918 -0.000000000600 -1117.63951679921 -0.000000000034 -1117.63951679917 0.000000000040 -1117.63951680 19 1.113426721181e+03 -7.184553212988e+03 2.664135979708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49832009e-01 1.43612901e+00 3.38963219e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034965190 0.010090203 0.002517951 -0.004005401 -0.011102587 0.016826602 -0.024333583 -0.073658990 -0.000718891 0.014321039 0.034993957 -0.059524436 -0.002154667 0.002683065 0.000041116 0.000350348 -0.001893074 -0.000769866 0.001700966 0.004735283 -0.000932060 -0.001482325 -0.003205827 0.000720051 0.010540104 -0.002138570 -0.000155474 0.000849512 -0.000086376 -0.000323945 -0.001143491 0.003284633 0.004038886 -0.001994234 0.001284334 -0.004828599 0.003918032 0.001855558 0.001994913 -0.008353790 0.001307270 -0.002412741 -0.006472325 0.002990393 0.004338641 0.003163639 0.004318971 -0.004773007 0.009027612 -0.011583418 0.002193938 0.010360359 0.001452932 -0.002379262 -0.018033029 0.010460622 -0.015203017 0.015600170 -0.006324942 0.001180678 0.023212133 0.060985049 0.001831057 -0.017205401 -0.019115924 0.038881549 0.005804265 0.003333249 0.020003550 0.004087528 0.003137002 0.008994173 0.002057040 -0.005646712 -0.009562111 0.003249459 -0.001083046 -0.005414205 -0.006090399 0.002772153 0.000215831 0.004525223 0.001013860 0.004567304 -0.003421323 -0.000223078 0.005582207 -0.004679292 0.005409401 -0.001967761 0.003941242 -0.000105547 0.003566517 -0.004788136 -0.002235094 -0.004009549 0.002826183 -0.001723296 -0.003911058 -0.004316129 0.005979070 0.000776963 -0.005760171 -0.004663431 0.001697801 0.003061167 -0.000439210 -0.006831619 0.003354271 0.001071197 0.003300205 0.004729123 -0.000894121 -0.006679156 -0.001167467 -0.008391585 0.002803977 -0.001130120 0.000695998 -0.000078989 -0.001295648 0.001070190 -0.000034842 0.006247082 0.001207397 0.004886824 -0.001656790 -0.008643356 0.000730545 0.000269567 0.001210113 -0.000522888 -0.005369210 0.005150149 -0.001518793 0.004756081 0.000846864 0.004886456 0.009982242 -0.013818630 0.001524356 -0.000957962 0.000844063 -0.002472624 -0.003045979 0.005150523 -0.002228292 -0.002021958 -0.003760323 0.000398289 0.006104816 0.001429334 -0.004208898 0.002772430 -0.000668916 -0.000300209 -0.000692935 0.002290743 -0.001292138 -0.000526624 -0.002618455 0.004081440 0.006251947 0.000970929 0.000472615 0.073658990 0.011809046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.66402469159 -1117.66406920512 -0.000044513531 -1117.66406843661 0.000000768516 -1117.66406952248 -0.000001085873 -1117.66406958511 -0.000000062630 -1117.66406960855 -0.000000023442 -1117.66406961183 -0.000000003278 -1117.66406961179 0.000000000044 -1117.66406961183 -0.000000000046 -1117.66406961 9 1.111995933982e+03 -7.084452775398e+03 2.614951696254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.801500 -18.799995 -18.753432 -18.752819 -10.025395 -9.992766 -9.975133 -9.954933 -9.942604 -9.927939 -9.924581 -9.922609 -9.917234 -9.912944 -9.911860 -9.910253 -9.903015 -9.902666 -9.896623 -9.896543 -9.890970 -9.888918 -9.867192 -9.866869 -9.866563 -1.000337 -0.981214 -0.947358 -0.922561 -0.791446 -0.759369 -0.745798 -0.724654 -0.698764 -0.680603 -0.666645 -0.658274 -0.636491 -0.631235 -0.611154 -0.600589 -0.599009 -0.577627 -0.561142 -0.544183 -0.523203 -0.513652 -0.492393 -0.475897 -0.465948 -0.451219 -0.429831 -0.424813 -0.420520 -0.409563 -0.407253 -0.402243 -0.399412 -0.394324 -0.392138 -0.383043 -0.381851 -0.373245 -0.372862 -0.366975 -0.361753 -0.353635 -0.350887 -0.349619 -0.346375 -0.343079 -0.337494 -0.335116 -0.331176 -0.327768 -0.321347 -0.319767 -0.313070 -0.310367 -0.308312 -0.307133 -0.299991 -0.297531 -0.293867 -0.290025 -0.277992 -0.271251 -0.261514 -0.252912 -0.248048 -0.229253 -0.221574 -0.199683 -0.191550 -0.099754 -0.064178 -0.036188 -0.019410 0.025685 0.033925 0.056340 0.079516 0.090025 0.091244 0.094376 0.097507 0.101864 0.104568 0.111017 0.114401 0.116988 0.124126 0.127781 0.132739 0.133460 0.140400 0.143674 0.147426 0.148388 0.150743 0.152264 0.155449 0.159516 0.162954 0.166773 0.170710 0.173043 0.175831 0.180933 0.184519 0.186107 0.188806 0.192234 0.195660 0.196495 0.202692 0.205015 0.211477 0.216798 0.217660 0.220517 0.223322 0.227581 0.232042 0.240041 0.246428 0.249485 0.254829 0.255654 0.261257 0.265311 0.267131 0.272962 0.275897 0.278787 0.286254 0.287271 0.290357 0.292939 0.303759 0.307197 0.309186 0.315190 0.319969 0.327389 0.329165 0.334624 0.338803 0.344451 0.348349 0.354708 0.362739 0.368047 0.374904 0.376984 0.384316 0.389159 0.389826 0.394742 0.401720 0.405880 0.407253 0.409759 0.422266 0.424281 0.430007 0.435389 0.441303 0.449387 0.450503 0.462018 0.471297 0.476930 0.480424 0.489583 0.492302 0.511761 0.515598 0.523278 0.535529 0.540937 0.550059 0.557213 0.565670 0.577772 0.584259 0.598752 0.606826 0.617770 0.626817 0.635532 0.639545 0.668405 0.676310 0.707116 0.716421 0.737518 0.744591 0.755069 0.773630 0.779136 0.809612 0.811531 0.814358 0.839021 0.849673 0.858228 0.877062 0.885921 0.903795 0.921924 0.923490 0.928090 0.946239 0.956504 0.962096 0.977426 0.978485 0.995009 1.005288 1.015099 1.038667 1.045402 1.054912 1.063754 1.072963 1.075613 1.082985 1.089669 1.100815 1.102630 1.106161 1.115063 1.118864 1.122447 1.125898 1.134492 1.145752 1.155457 1.162820 1.168066 1.176238 1.187650 1.189560 1.200269 1.202103 1.218886 1.233759 1.243105 1.259994 1.265691 1.280695 1.284094 1.293162 1.305351 1.331715 1.370937 1.379859 1.426288 1.508450 1.539293 1.680423 1.755250 1.764899 1.789780 22.320308 22.468814 22.491249 22.538739 22.553534 22.573072 22.596124 22.612412 22.613200 22.623462 22.630378 22.647978 22.651794 22.653528 22.668488 22.698828 22.724689 22.738467 22.765236 22.780649 22.841173 41.515962 41.539593 41.560544 41.567213 29.115719 29.115659 29.116658 29.117141 15.956066 15.956574 15.954741 15.959697 15.960843 15.953262 15.953053 15.953963 15.953185 15.953855 15.960538 15.952228 15.956421 15.956427 15.951368 15.955854 15.956807 15.954346 15.955814 15.956346 15.956368 2.472027 2.563604 2.634684 2.802327 1.512029 1.388646 1.566632 1.461551 1.539453 1.621713 1.568317 1.566554 1.331375 1.333805 1.524848 1.332531 1.474676 1.597319 1.513317 1.550158 1.463720 1.698738 1.611865 1.413478 1.509103 1.279842 1.280089 1.485129 1.370763 0.966670 1.364476 1.495538 1.216645 1.310398 1.308028 1.455114 1.146391 1.313279 1.148061 1.320068 1.415302 1.426758 1.201529 1.346806 1.195594 1.412972 1.237461 1.055055 1.365352 1.811352 1.069778 1.342536 1.318459 1.310930 1.275454 1.343322 1.317857 1.309416 1.638510 1.880063 1.234031 1.432126 1.492681 2.023670 1.823067 2.417502 1.231574 2.138517 1.884397 1.752016 2.104805 1.480090 1.846723 1.565225 1.963459 2.114083 1.313539 1.442175 1.189980 1.097702 1.064693 1.261624 1.222353 1.337973 1.323490 1.284571 1.199565 1.174202 1.254505 1.249942 1.170685 1.212083 1.168464 1.136254 1.464573 1.216416 1.013021 0.972833 1.171801 1.402357 1.164070 1.290559 1.147644 1.062297 1.244824 0.975976 1.567292 1.260702 1.255484 1.182094 1.629744 1.825651 1.558555 1.483015 1.520942 1.528462 1.331742 1.523732 1.429226 1.315990 1.716677 1.439712 1.545279 1.586933 1.477677 1.723435 1.481666 1.423745 1.524646 1.171485 1.613133 1.489768 1.462326 1.569929 1.234563 1.203607 1.272200 1.995466 1.771759 1.593718 1.759741 1.500731 1.555993 1.581434 1.942540 1.889896 1.969047 1.844940 2.018439 2.165589 1.908251 1.451465 1.879416 2.201060 1.723972 1.135371 2.068626 2.384932 2.094113 2.191158 2.275746 2.103705 2.608079 2.139768 2.425519 2.402259 2.472600 2.333387 2.262170 2.059892 1.806942 1.919058 2.038929 1.820809 2.179773 1.978131 2.472549 2.380100 2.072241 2.159120 1.830692 2.844635 1.899689 2.244538 1.896972 1.761950 2.991417 2.272538 2.218591 2.121865 2.427092 2.554771 2.274106 2.531385 2.641038 2.631983 2.537452 2.680247 2.588767 2.711322 2.753961 2.721179 2.601664 2.990128 2.881876 2.803332 2.823458 2.785703 3.157586 3.001209 2.884381 3.172729 2.874703 2.920963 2.985450 2.836563 2.786546 2.769121 2.727787 2.699141 2.654916 2.791805 2.637887 2.657480 2.631144 2.822979 2.678031 2.766737 2.798267 2.707964 2.662085 2.774423 2.648477 2.772385 2.725275 2.721086 2.771888 2.780765 2.788218 2.655726 2.977949 2.864212 2.638272 2.720664 3.011914 3.018096 2.859802 2.735566 2.996600 3.093441 2.905312 3.222251 3.051459 3.230239 3.069580 3.437842 5.008722 5.173433 5.138069 4.977192 57.412901 57.412631 57.406088 57.409055 57.404299 57.395492 57.399969 57.392164 57.387928 57.385018 57.398958 57.399703 57.400924 57.410582 57.397081 57.392432 57.393876 57.400705 57.395984 57.402727 57.388232 105.849143 105.844410 105.843228 105.839690 1.111995933982D+03 PT14852.200S Tue Nov 7 17:50:27 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13225 0.85944 0.94123 0.90677 1.01363 1.17233 1.29017 0.23413 0.35235 0.51265 1.13232 0.85933 0.94426 0.89283 0.99961 1.24655 1.20045 0.17595 0.45318 0.38767 1.13245 0.85918 0.97284 0.86607 0.96664 1.07869 1.35868 0.32580 0.20328 0.43020 1.13243 0.85924 0.97086 0.83606 1.28008 1.04848 1.08814 0.40591 0.33325 0.26571 1.17433 0.81392 0.72006 0.52325 0.86388 0.86485 0.85728 0.04384 0.05652 -0.00883 1.17434 0.81392 0.72499 0.51179 0.87227 0.84622 0.86514 -0.02333 0.03376 -0.00667 1.17429 0.81379 0.74228 0.40738 0.92119 0.88806 0.81191 -0.17623 -0.20335 0.21746 1.17434 0.81371 0.74980 0.44070 0.92563 0.89817 0.78188 -0.16731 -0.15700 0.22640 1.17437 0.81358 0.76445 0.41167 0.76387 0.96653 0.82657 0.05192 0.10530 0.18501 1.17422 0.81419 0.72479 0.71816 0.91680 0.87989 0.92461 0.21098 0.18508 0.22434 1.17423 0.81422 0.72462 0.70206 0.91368 0.91889 0.88476 0.22748 0.19586 0.14634 1.17423 0.81422 0.72460 0.70208 0.89731 0.92112 0.89898 0.19621 0.19585 0.17726 1.17422 0.81418 0.72440 0.71770 0.90387 0.89256 0.92567 0.17362 0.21207 0.23707 1.17422 0.81424 0.72435 0.70474 0.90564 0.92722 0.88992 0.21065 0.22660 0.18603 1.17422 0.81422 0.72440 0.70476 0.92198 0.93243 0.86785 0.23552 0.23554 0.15225 1.17431 0.81379 0.74385 0.62822 0.92104 0.93716 0.78188 0.16939 0.20839 0.25820 1.17433 0.81370 0.74838 0.63057 0.94162 0.93973 0.75402 0.19488 0.15990 0.23487 1.17425 0.81381 0.74884 0.40216 0.90578 0.92789 0.81104 -0.13952 -0.28565 0.19507 1.17441 0.81378 0.75405 0.62232 0.93408 0.80391 0.86295 0.08789 0.22312 0.16264 1.17427 0.81382 0.75147 0.41898 0.90120 0.85565 0.88519 0.01641 0.09102 -0.04150 1.17456 0.81372 0.79386 0.35180 0.68810 0.85891 0.94063 0.10359 0.03491 0.08026 1.17450 0.81375 0.80172 0.21669 0.90130 0.77769 0.81823 0.08987 0.14719 0.10303 1.17417 0.81421 0.72886 0.70377 0.93968 0.92941 0.88711 0.23080 0.22737 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0.81425 0.72389 0.71158 0.90778 0.91467 0.87845 0.21931 0.21675 0.16998 1.17427 0.81425 0.72383 0.71169 0.90505 0.92531 0.87013 0.21637 0.22483 0.16705 1.17437 0.81376 0.74676 0.64975 0.92438 0.92543 0.76524 0.20825 0.18719 0.26078 1.17436 0.81368 0.74916 0.65574 0.93597 0.94381 0.73967 0.16248 0.17354 0.23301 1.17430 0.81381 0.74921 0.41358 0.90018 0.91603 0.80687 -0.12574 -0.35183 0.17808 1.17445 0.81374 0.75726 0.62867 0.92537 0.89487 0.75886 0.01588 0.21611 0.19925 1.17430 0.81385 0.74275 0.49351 0.89015 0.87197 0.85177 -0.01135 -0.04449 0.12590 1.17467 0.81374 0.79060 0.40353 0.72041 0.83853 0.87740 0.08743 0.07294 0.07342 1.17461 0.81377 0.79861 0.27755 0.86399 0.81854 0.76320 0.07528 0.10021 0.15461 1.17420 0.81424 0.72823 0.71183 0.92851 0.94211 0.86662 0.21229 0.24131 0.15771 1.17445 0.81419 0.75103 0.60480 0.70060 0.95733 0.91390 0.07495 0.15975 0.10922 1.17423 0.81439 0.72783 0.67502 0.92417 0.92910 0.86483 0.21327 0.21700 0.12543 0.51142 0.26401 0.51135 0.26603 0.51127 0.26403 0.51601 0.28147 0.51036 0.27010 0.50918 0.25364 0.51586 0.28135 0.50915 0.25322 0.51037 0.27033 0.51190 0.27484 0.51131 0.26398 0.51115 0.26280 0.51109 0.27545 0.51147 0.28356 0.51017 0.23484 0.51007 0.23333 0.51116 0.27701 0.51149 0.28328 0.51854 0.22019 0.50946 0.15263 0.50934 0.23120 0.48199 0.17833 0.50263 0.22364 0.50301 0.26004 0.50643 0.24465 0.51623 0.26509 0.51022 0.25516 0.50823 0.24034 0.50831 0.26111 0.50722 0.27734 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.409909 -0.292073 -0.248048 -0.265732 0.075487 0.141560 0.391833 0.347114 -0.107147 -0.748688 -0.695930 -0.694585 -0.740595 -0.730936 -0.732765 -0.655897 -0.581414 0.525500 -0.384467 0.091623 0.147342 0.159633 -0.777058 -0.260226 -0.665273 0.224575 0.222615 0.224700 0.202523 0.219545 0.237180 0.202788 0.237624 0.219303 0.213267 0.224714 0.226052 0.213462 0.204972 0.254988 0.256609 0.211838 0.205227 0.261272 0.337912 0.259457 0.339682 0.273727 0.236953 0.248924 0.218680 0.234619 0.251436 0.230571 0.215438 0.00000 -5.46190676e-01 1.28247163e+00 5.01583176e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3883 3.2597 0.1275 3.5453 -125.3141 -153.4558 -149.2313 -11.5762 6.5388 -0.6372 17.3529 -10.7887 -6.5642 -11.5762 6.5388 -0.6372 168.0068 -6.2541 -48.5519 -47.6985 21.4426 -23.0963 28.1319 -8.9984 -25.0152 17.4918 -9568.8331 -3687.2766 -1280.6222 -7.2811 -107.4861 159.1150 521.9089 -138.4819 520.9794 -2469.5770 -2043.0659 -833.6262 165.0502 -39.4108 48.2212 0 -1117.6640696 8.468E-9 3.381E-5 12.9014773,-8.0211436,-4.8803336,-8.6065988,4.861429,-0.473743 C01 [X(C21H30O4)] -0.5461907 1.2824716 0.0501583 @ -0.000057336 0.000025353 0.000015668 -0.000082093 -0.000063649 0.000028764 -0.000051823 -0.000074976 0.000012007 -0.000003226 0.000125176 -0.000065719 0.000004581 0.000024220 -0.000037660 -0.000008909 -0.000062035 -0.000024666 -0.000022207 0.000031196 0.000025947 -0.000017514 -0.000026794 -0.000000682 -0.000028334 0.000006782 -0.000005924 -0.000003728 -0.000033362 0.000004893 -0.000049812 -0.000014235 -0.000006849 0.000008159 0.000038828 0.000043467 0.000006472 0.000037335 -0.000005488 0.000019603 0.000038128 0.000004578 -0.000003992 0.000015327 0.000003085 -0.000012448 -0.000008004 0.000028511 0.000002457 -0.000014625 0.000008583 -0.000024455 -0.000018022 -0.000020374 0.000056561 0.000034895 -0.000021722 -0.000066513 -0.000040251 0.000055230 0.000108273 -0.000033627 -0.000083465 0.000168762 -0.000008326 0.000042066 -0.000020098 0.000078664 0.000019595 0.000000113 -0.000002605 0.000033984 0.000011007 0.000021630 0.000033261 0.000039186 -0.000031542 -0.000009750 -0.000034131 0.000004163 0.000006018 -0.000006380 0.000034319 0.000018613 0.000031614 -0.000036877 0.000018082 -0.000004722 0.000041525 -0.000012524 0.000019019 0.000007932 0.000026537 -0.000018032 -0.000026924 -0.000033491 0.000018047 -0.000022276 -0.000029830 -0.000006138 0.000032759 -0.000005342 -0.000025882 0.000000332 -0.000000052 0.000038370 0.000014506 -0.000040022 0.000017647 -0.000009906 0.000034879 0.000018142 0.000004747 -0.000026222 -0.000014609 -0.000024075 0.000005564 -0.000035920 0.000037033 -0.000011376 -0.000019316 0.000018753 -0.000006627 0.000010004 0.000014022 0.000016717 -0.000007403 -0.000037794 -0.000004123 0.000016676 0.000012238 -0.000024360 -0.000020412 -0.000003578 -0.000010568 0.000018049 -0.000004368 0.000002461 0.000050308 -0.000081044 -0.000012838 0.000021925 -0.000006088 -0.000000679 0.000001165 0.000015096 0.000021008 -0.000003118 -0.000043094 0.000016343 -0.000009849 0.000019311 -0.000001644 -0.000008384 0.000007463 0.000006065 -0.000019533 0.000010874 -0.000024557 -0.000008912 -0.000024620 -0.000002846 0.000009091 0.000000092 -0.000002525 316.2222999999998 AuxInfo=1/0/N:25,23,10,11,12,13,14,15,24,19,16,17,21,18,20,7,8,9,22,5,6,3,1,4,2/E:(3,4,5,6,7,8)(11,12)(16,17)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.1/rA:55OOO1O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s19;s3s20;s2s4s20;s21;s2;s24;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s1;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000202519 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,23,10,11,12,13,14,15,24,19,16,17,21,18,20,7,8,9,22,5,6,3,1,4,2/E:(3,4,5,6,7,8)(11,12)(16,17)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.1/rA:55OOO1O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s19;s3s20;s2s4s20;s21;s2;s24;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s1;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26992.inp" -scrdir="/scratch/" chk=000202519-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202519 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000069 0.083766 0.023326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067754e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.8411227810 310 720 310 94 94 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 55 55 55 1.00e+00 60 F C21H30O4 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 0 316.2222999999998 AuxInfo=1/0/N:25,23,10,11,12,13,14,15,24,19,16,17,21,18,20,7,8,9,22,5,6,3,1,4,2/E:(3,4,5,6,7,8)(11,12)(16,17)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,24.1/rA:55OOO1O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7s8;s5;s5;s5;s6;s6;s6;s7;s8;s16s17;s18;s19;s3s20;s2s4s20;s21;s2;s24;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s1;s23;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3074296 0.1142230 0.0903284 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= 22155 NPrTT= 111300 LenC2= 18308 LenP2D= 55182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.51D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 298 299 299 299 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1117.04345200632 -1117.24650245713 -0.203050450810 -1117.35630298449 -0.109800527363 -1116.41399090764 0.942312076852 -1117.59099170350 -1.177000795866 -1117.65532198260 -0.064330279095 -1117.66343463532 -0.008112652718 -1117.66392888325 -0.000494247936 -1117.66398309374 -0.000054210493 -1117.66400374921 -0.000020655465 -1117.66401171778 -0.000007968569 -1117.66401859934 -0.000006881563 -1117.66401213990 0.000006459441 -1117.66402012396 -0.000007984059 -1117.66402039096 -0.000000267000 -1117.66402039297 -0.000000002009 -1117.66402039327 -0.000000000299 -1117.66402039331 -0.000000000048 -1117.66402039336 -0.000000000043 -1117.66402039 19 1.111996232873e+03 -7.084453371204e+03 2.614951995156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 690000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.21D+03 2.63D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 3.23D+02 4.27D+00. 165 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 6.29D-01 6.21D-02. 165 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.77D-04 8.54D-04. 81 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.01D-08 9.55D-06. 7 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.69D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.24D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 751 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.644 -1.261 261.101 -7.740 0.614 170.378 739.124 5.922 477.390 -24.998 -7.568 275.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9747.800S Tue Nov 7 18:31:22 2017 -18.80150 -18.79999 -18.75342 -18.75281 -10.02540 -9.99275 -9.97513 -9.95493 -9.94261 -9.92793 -9.92458 -9.92261 -9.91722 -9.91294 -9.91186 -9.91025 -9.90302 -9.90266 -9.89661 -9.89655 -9.89097 -9.88892 -9.86719 -9.86686 -9.86656 -1.00033 -0.98121 -0.94735 -0.92256 -0.79144 -0.75937 -0.74580 -0.72465 -0.69876 -0.68060 -0.66664 -0.65827 -0.63649 -0.63124 -0.61115 -0.60059 -0.59901 -0.57763 -0.56114 -0.54418 -0.52320 -0.51365 -0.49239 -0.47590 -0.46595 -0.45122 -0.42983 -0.42481 -0.42052 -0.40956 -0.40725 -0.40224 -0.39941 -0.39432 -0.39214 -0.38304 -0.38185 -0.37324 -0.37286 -0.36698 -0.36175 -0.35363 -0.35088 -0.34962 -0.34637 -0.34308 -0.33749 -0.33511 -0.33117 -0.32776 -0.32134 -0.31977 -0.31307 -0.31037 -0.30831 -0.30713 -0.29999 -0.29753 -0.29386 -0.29002 -0.27799 -0.27125 -0.26152 -0.25291 -0.24805 -0.22925 -0.22157 -0.19968 -0.19155 -0.09975 -0.06418 -0.03618 -0.01941 0.02569 0.03394 0.05634 0.07952 0.09003 0.09125 0.09437 0.09750 0.10187 0.10458 0.11101 0.11440 0.11699 0.12411 0.12778 0.13274 0.13346 0.14039 0.14368 0.14743 0.14838 0.15075 0.15225 0.15546 0.15952 0.16297 0.16677 0.17072 0.17305 0.17583 0.18093 0.18452 0.18611 0.18880 0.19223 0.19567 0.19652 0.20268 0.20502 0.21152 0.21680 0.21766 0.22053 0.22333 0.22760 0.23205 0.24008 0.24643 0.24950 0.25484 0.25567 0.26127 0.26531 0.26713 0.27295 0.27590 0.27877 0.28627 0.28730 0.29037 0.29298 0.30379 0.30719 0.30919 0.31521 0.31997 0.32744 0.32918 0.33464 0.33883 0.34446 0.34837 0.35473 0.36275 0.36806 0.37493 0.37698 0.38434 0.38916 0.38983 0.39474 0.40174 0.40588 0.40723 0.40977 0.42226 0.42433 0.43000 0.43537 0.44129 0.44939 0.45052 0.46202 0.47133 0.47692 0.48042 0.48960 0.49229 0.51180 0.51560 0.52331 0.53555 0.54094 0.55007 0.55720 0.56564 0.57778 0.58424 0.59875 0.60679 0.61776 0.62683 0.63552 0.63956 0.66840 0.67628 0.70712 0.71642 0.73753 0.74459 0.75506 0.77358 0.77909 0.80960 0.81155 0.81437 0.83902 0.84970 0.85823 0.87708 0.88593 0.90379 0.92193 0.92350 0.92810 0.94623 0.95650 0.96210 0.97743 0.97847 0.99501 1.00528 1.01510 1.03866 1.04540 1.05491 1.06376 1.07296 1.07560 1.08299 1.08966 1.10082 1.10261 1.10616 1.11506 1.11885 1.12244 1.12590 1.13450 1.14575 1.15546 1.16281 1.16806 1.17624 1.18765 1.18955 1.20026 1.20206 1.21890 1.23375 1.24310 1.26002 1.26569 1.28069 1.28409 1.29317 1.30536 1.33171 1.37093 1.37983 1.42625 1.50847 1.53931 1.68042 1.75526 1.76485 1.78975 22.32031 22.46882 22.49125 22.53874 22.55354 22.57307 22.59612 22.61242 22.61320 22.62346 22.63038 22.64798 22.65179 22.65353 22.66849 22.69883 22.72469 22.73847 22.76524 22.78065 22.84118 41.51596 41.53960 41.56056 41.56722 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 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.409876 -0.292092 -0.248127 -0.265726 0.075301 0.141561 0.391853 0.347215 -0.107283 -0.748631 -0.695820 -0.694663 -0.740584 -0.730887 -0.732795 -0.655809 -0.581212 0.525432 -0.384272 0.091501 0.147406 0.159684 -0.777035 -0.260302 -0.665225 0.224565 0.222616 0.224695 0.202540 0.219528 0.237176 0.202831 0.237632 0.219334 0.213248 0.224700 0.226016 0.213438 0.204952 0.254979 0.256636 0.211823 0.205202 0.261229 0.337794 0.259379 0.339699 0.273721 0.236939 0.248931 0.218689 0.234653 0.251421 0.230581 0.215437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.070177 -0.292092 -0.248127 -0.265726 0.075301 0.141561 0.391853 0.347215 -0.107283 -0.076755 -0.036575 -0.034866 -0.076620 -0.057517 -0.059134 -0.394580 -0.243417 0.525432 -0.124892 0.091501 0.147406 0.159684 -0.017444 0.193041 0.032214 0.00000 6.22621752e-01 -1.14040031e+00 5.06944731e-01 4.01644448e+02 -1.26119355e+00 2.61101106e+02 -7.73979540e+00 6.13562763e-01 1.70377691e+02 -9.0539 -6.2382 -0.0001 0.0006 0.0008 4.9246 18.1299 22.5004 32.7269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0254 22.3846 32.6892 42.0503 54.0021 61.9218 67.4071 70.2666 80.8764 97.0182 111.7371 132.1529 138.2642 152.4215 153.8988 171.7740 193.0569 194.6601 209.9879 213.6757 222.5174 240.8099 258.7957 261.8691 285.8251 301.8630 308.2687 310.7670 318.7202 327.4590 337.3502 340.2435 355.9715 375.0687 383.8103 390.2789 395.2848 413.0068 428.6004 432.6014 448.9261 477.3883 501.3747 508.3309 527.7588 572.4412 595.6821 612.1205 622.5563 640.6991 709.1436 714.3252 728.1677 751.1442 768.5379 792.5713 801.1027 815.2248 841.9482 884.4461 899.3886 913.5344 920.4789 930.3831 931.7749 946.3784 947.7750 949.7428 956.7527 965.3914 985.1701 1004.4091 1017.7842 1021.2119 1026.1488 1026.4760 1030.0036 1036.9467 1095.9215 1106.9116 1148.3641 1150.5309 1156.5696 1195.0877 1199.1590 1201.5796 1202.0625 1211.1137 1229.6401 1246.7442 1255.9233 1280.6928 1296.4289 1310.2710 1354.3938 1362.2824 1367.9555 1376.1515 1377.4022 1381.5891 1389.5494 1391.5664 1397.0185 1400.5998 1412.3326 1428.2512 1441.1081 1444.0532 1453.9918 1456.7442 1457.1610 1458.2950 1463.0034 1466.1723 1472.2145 1473.6731 1475.9828 1478.8468 1484.8979 1487.8051 1490.0926 1490.9452 1502.0814 1505.4346 1559.4545 1573.7154 1586.7528 1602.5424 1623.9347 2974.3589 2976.6624 2977.6292 2979.1586 2982.6321 2983.3329 2987.3354 2993.7313 3028.4431 3059.0656 3062.6181 3065.8198 3067.0384 3068.4590 3075.2229 3076.4394 3078.5416 3080.8330 3084.1698 3085.2133 3086.6641 3088.9562 3092.7612 3107.7681 3114.9354 3118.7611 3130.3802 3157.1340 3197.9715 3591.7694 3.7976 4.5537 2.9519 3.2904 2.5243 1.8271 2.4148 2.4886 3.7244 4.4162 3.6537 1.2647 3.2009 2.3956 3.2591 4.0051 1.2175 1.2383 2.7553 2.8456 1.5334 1.1994 2.1914 3.1976 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