Gaussian 09 GINC-KIMIK2073 CBGUSER 000298713 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16240.inp" -scrdir="/scratch/" chk=000298713.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298713 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 9 11 17 18 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 37 38 39 40 41 12 13 15 42 16 43 15 16 17 44 45 46 20 21 22 23 24 22 47 23 48 49 50 51 52 53 1.4647 1.3699 1.295 1.4304 1.5346 1.5348 1.1075 1.1075 1.5345 1.1072 1.1072 1.5321 1.1077 1.1077 1.5353 1.107 1.107 1.5267 1.1093 1.1093 1.527 1.1076 1.1076 1.1026 1.1026 1.096 1.0958 1.096 1.4011 1.4138 1.3969 1.0842 1.3865 1.0874 1.404 1.4121 1.4757 1.0952 1.091 1.1044 1.4069 1.4069 1.4043 1.4043 1.4946 1.3944 1.0882 1.3945 1.0882 1.0887 1.0887 1.0978 1.0978 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 1 1 1 7 7 37 8 8 8 39 39 40 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 2 2 14 2 2 20 22 22 23 18 18 22 18 18 23 19 19 20 19 19 21 19 19 19 51 51 52 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 18 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 7 37 38 37 38 38 39 40 41 40 41 41 12 13 13 15 42 42 16 43 43 16 17 17 14 44 44 14 45 45 14 46 46 20 21 21 23 24 24 22 47 47 23 48 48 20 49 49 21 50 50 51 52 53 52 53 53 118.3588 121.9956 111.3811 109.8603 109.8592 109.9237 109.9229 105.7401 111.3699 109.9243 109.9256 109.83 109.8312 105.81 111.1306 109.7429 109.742 110.0619 110.0623 105.9712 111.4776 109.9887 109.9901 109.7621 109.763 105.6976 110.9498 110.7667 110.7665 109.5573 109.5577 105.0768 111.6925 109.8758 109.8748 109.6958 109.6957 105.8382 102.59 108.5136 108.5116 112.9777 112.9782 110.7848 111.6324 111.1836 111.6319 107.3985 107.3633 107.399 125.577 112.7748 121.6481 118.5352 121.7801 119.6847 118.7476 119.3308 121.9215 119.4346 121.6624 118.903 120.9206 119.6713 119.4081 120.7139 119.4175 119.8686 120.2148 125.1147 114.6705 119.7696 119.7693 120.194 119.3751 120.3064 120.3131 119.603 120.0124 120.3801 119.6033 120.0127 120.3796 120.6121 119.9027 119.485 120.6119 119.904 119.484 112.2988 112.3066 110.6035 106.9435 107.1987 107.197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 18 18 17 17 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 1 1 13 13 1 1 12 12 11 11 42 42 11 11 43 43 16 16 17 17 15 15 17 17 15 15 16 16 2 2 21 21 2 2 20 20 23 23 24 24 22 22 24 24 22 22 22 23 23 23 18 18 47 47 18 18 48 48 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 11 11 17 17 18 18 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 23 7 37 38 12 13 14 46 20 21 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 16 43 16 43 14 44 14 44 14 45 14 45 12 44 12 44 13 45 13 45 2 46 2 46 22 47 22 47 23 48 23 48 20 49 20 49 21 50 21 50 51 52 53 51 52 53 19 49 19 49 19 50 19 50 -179.9955 -60.2196 60.2289 0.0099 -179.9921 179.9998 -0.0001 92.9575 -92.9659 -179.9862 58.0556 -58.0256 -57.9458 -179.9041 64.0147 57.9752 -63.983 179.9358 179.9878 58.0204 -58.0449 57.9841 -63.9833 179.9514 -58.0105 -179.9779 63.9568 179.9825 -58.0285 57.9915 -58.0047 63.9844 -179.9957 57.9673 179.9563 -64.0237 179.995 58.0888 -58.0984 -58.2233 179.8705 63.6833 58.2142 -63.692 -179.8792 -179.9902 -58.0186 58.0391 57.8899 179.8615 -64.0807 -57.868 64.1035 -179.8387 -179.9896 63.3889 -63.3704 -57.3798 -174.0013 59.2394 57.4005 -59.2209 174.0198 60.0736 179.9861 -60.1011 -62.0015 57.911 177.8238 -177.8527 -57.9402 61.9726 179.9955 -0.005 -0.0023 179.9972 -179.9962 0.0036 0.0019 -179.9983 0.0006 -179.9996 -179.9989 0.0009 0.0001 -179.9987 -179.9996 0.0016 0.0014 -179.9984 -179.9981 0.0021 -0.0017 179.9971 179.9977 -0.0035 -0.0046 179.9953 179.996 -0.0041 174.0478 -5.185 -0.0033 -179.2361 -174.048 5.1851 0.0031 179.2362 -0.265 179.6064 -179.4236 0.4479 0.2649 -179.6065 179.4234 -0.4481 -30.2741 -150.8522 89.4354 150.5753 29.9972 -89.7152 0.1355 -179.7365 179.3655 -0.5065 -0.1352 179.7368 -179.3654 0.5066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 13024 LenP2D= 39976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.17D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00197 0.00247 0.00303 0.00311 0.00341 0.00367 0.00410 0.00688 0.00898 0.01062 0.01530 0.01692 0.01758 0.01930 0.01954 0.02021 0.02048 0.02066 0.02071 0.02080 0.02095 0.02108 0.02120 0.02150 0.02157 0.02180 0.02262 0.02366 0.02565 0.03165 0.03414 0.03421 0.03452 0.03483 0.03547 0.03790 0.04700 0.04756 0.04771 0.04776 0.04799 0.04821 0.04868 0.05480 0.05522 0.05564 0.05701 0.06727 0.07233 0.08140 0.08348 0.08398 0.08412 0.08425 0.08437 0.11014 0.11979 0.12207 0.12248 0.12253 0.12280 0.12299 0.13732 0.14505 0.15415 0.15712 0.15855 0.15968 0.15991 0.16000 0.16005 0.16011 0.16035 0.16041 0.16068 0.16077 0.16218 0.17123 0.21459 0.21789 0.21893 0.21899 0.21912 0.21927 0.22017 0.22077 0.22463 0.22636 0.22953 0.23014 0.23324 0.23994 0.24195 0.24584 0.24849 0.25178 0.28256 0.28952 0.28995 0.29020 0.29046 0.29260 0.29608 0.29834 0.31269 0.32378 0.32689 0.32741 0.32767 0.32850 0.32852 0.32858 0.32866 0.32886 0.32895 0.32912 0.32916 0.32958 0.33176 0.33296 0.33430 0.33552 0.33817 0.34044 0.34092 0.34144 0.34157 0.34199 0.34271 0.34686 0.34924 0.34978 0.35018 0.35050 0.35107 0.35360 0.36753 0.39431 0.41154 0.41200 0.42078 0.42510 0.43236 0.44334 0.44546 0.44641 0.45763 0.46543 0.47108 0.49146 0.54036 0.70362 RFO step: Lambda=-4.10863482D-09. 1 2 3 0.00125458 0.00000366 0.00000000 0.00000353 0.00000004 0.00000004 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 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 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 2.79340 2.64234 2.48119 2.68336 2.91994 2.92019 2.09743 2.09738 2.92019 2.09824 2.09822 2.92163 2.09800 2.09815 2.92124 2.09815 2.09815 2.89017 2.09171 2.09168 2.91773 2.09626 2.09632 2.09763 2.09751 2.09101 2.08925 2.09098 2.68871 2.68166 2.65694 2.06695 2.65230 2.06739 2.68710 2.69302 2.77413 2.06901 2.07357 2.10143 2.68846 2.69234 2.68679 2.68005 2.87023 2.65882 2.06907 2.66601 2.07225 2.07349 2.07324 2.08990 2.08581 2.09247 2.06321 2.11976 1.97551 1.90749 1.90793 1.90746 1.90687 1.85469 1.97728 1.90789 1.90714 1.90665 1.90666 1.85417 1.96743 1.90516 1.90453 1.91269 1.91441 1.85627 1.97745 1.90862 1.90879 1.90553 1.90563 1.85375 1.95482 1.92047 1.91935 1.90049 1.90067 1.86571 1.97168 1.90506 1.90494 1.91187 1.91233 1.85425 1.86997 1.90869 1.91060 1.93906 1.93771 1.89750 1.93673 1.94697 1.93714 1.88138 1.87764 1.88118 2.17260 2.01506 2.09553 2.08666 2.11088 2.08565 2.08971 2.06976 2.12372 2.06729 2.12305 2.09285 2.11402 2.11030 2.05886 2.11317 2.08555 2.08446 2.13658 2.12931 2.01700 2.05239 2.16358 2.06614 2.05652 2.10824 2.11814 2.10610 2.06113 2.11589 2.10097 2.09156 2.08999 2.11661 2.08223 2.08431 2.11944 2.08062 2.08309 1.94423 1.94666 1.94308 1.88224 1.86734 1.87661 3.12734 -1.05256 1.02460 -0.00711 3.13527 3.07591 -0.09303 2.58969 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1.89751 1.93673 1.94697 1.93714 1.88138 1.87764 1.88118 2.17260 2.01506 2.09553 2.08666 2.11088 2.08565 2.08971 2.06976 2.12372 2.06729 2.12305 2.09285 2.11402 2.11031 2.05886 2.11317 2.08555 2.08446 2.13659 2.12931 2.01700 2.05240 2.16357 2.06614 2.05652 2.10827 2.11812 2.10610 2.06113 2.11589 2.10097 2.09156 2.08999 2.11661 2.08223 2.08431 2.11944 2.08062 2.08308 1.94416 1.94662 1.94318 1.88210 1.86738 1.87673 3.12734 -1.05258 1.02458 -0.00709 3.13525 3.07592 -0.09301 2.58979 -0.60254 3.13414 1.00348 -1.01891 -1.01884 3.13368 1.11130 1.00438 -1.12629 3.13452 3.12719 0.99743 -1.02449 0.99698 -1.13278 3.12848 -1.02564 3.12779 1.10587 3.13505 -1.01827 1.00493 -1.01677 1.11308 3.13629 1.00465 3.13451 -1.12547 3.12395 1.00742 -1.04327 -1.03373 3.13292 1.08223 0.99802 -1.11852 3.11398 3.13916 -1.01252 1.00715 1.00758 3.13908 -1.12443 -1.01214 1.11936 3.13904 3.12384 1.03999 -1.07394 -1.03134 -3.11518 1.05408 0.99714 -1.08670 3.08256 1.04135 3.13949 -1.04553 -1.08632 1.01182 3.10998 -3.11398 -1.01584 1.08233 -3.13876 0.00265 0.00205 -3.13973 3.13947 -0.00128 -0.00140 3.14103 -0.00067 3.13981 3.14110 -0.00160 -0.00063 -3.14040 3.14009 0.00032 -0.00132 3.14136 3.13936 -0.00115 0.00198 -3.14144 -3.13872 0.00105 -0.03365 3.13364 3.10702 -0.00888 3.13192 -0.02123 0.03816 -3.11498 -3.11358 -0.01137 -0.02310 3.07911 -0.00001 3.13165 -3.11684 0.01482 0.01520 -3.11632 3.13188 0.00037 -0.89650 -3.00042 1.18637 2.27073 0.16682 -1.92959 -0.02703 3.12451 3.12648 -0.00517 -0.00349 3.12801 -3.10573 0.02577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.011190 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.127126e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 19 20 20 21 21 22 23 24 24 24 9 11 17 18 4 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 37 38 39 40 41 12 13 15 42 16 43 15 16 17 44 45 46 20 21 22 23 24 22 47 23 48 49 50 51 52 53 1.4782 1.3983 1.313 1.42 1.5452 1.5453 1.1099 1.1099 1.5453 1.1103 1.1103 1.5461 1.1102 1.1103 1.5459 1.1103 1.1103 1.5294 1.1069 1.1069 1.544 1.1093 1.1093 1.11 1.11 1.1065 1.1056 1.1065 1.4228 1.4191 1.406 1.0938 1.4035 1.094 1.422 1.4251 1.468 1.0949 1.0973 1.112 1.4227 1.4247 1.4218 1.4182 1.5189 1.407 1.0949 1.4108 1.0966 1.0972 1.0971 1.1059 1.1038 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 4 4 4 5 5 25 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 1 1 1 7 7 37 8 8 8 39 39 40 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 2 2 14 2 2 20 22 22 23 18 18 22 18 18 23 19 19 20 19 19 21 19 19 19 51 51 52 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 18 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 7 37 38 37 38 38 39 40 41 40 41 41 12 13 13 15 42 42 16 43 43 16 17 17 14 44 44 14 45 45 14 46 46 20 21 21 23 24 24 22 47 47 23 48 48 20 49 49 21 50 50 51 52 53 52 53 53 118.2135 121.4533 113.1885 109.2909 109.3161 109.2892 109.2556 106.266 113.2901 109.3142 109.2709 109.243 109.2436 106.2364 112.7255 109.1573 109.1218 109.5893 109.6875 106.3564 113.2995 109.3556 109.3653 109.1786 109.1846 106.2119 112.0031 110.0348 109.9705 108.8903 108.9005 106.8975 112.969 109.1518 109.1451 109.5418 109.5683 106.2409 107.1413 109.3597 109.4691 111.1 111.0224 108.7188 110.9665 111.553 110.9899 107.7951 107.581 107.7836 124.4807 115.4544 120.0649 119.5566 120.9446 119.4988 119.7316 118.5883 121.6801 118.4469 121.6416 119.9115 121.1243 120.9115 117.9642 121.0756 119.4935 119.4309 122.4168 122.0005 115.5657 117.5935 123.9639 118.3813 117.8301 120.7931 121.3607 120.6707 118.0942 121.2317 120.3767 119.8378 119.7474 121.2727 119.3029 119.4219 121.435 119.2105 119.352 111.3963 111.5357 111.3304 107.8442 106.9908 107.522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 18 18 17 17 5 5 5 25 25 25 26 26 26 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 1 1 13 13 1 1 12 12 11 11 42 42 11 11 43 43 16 16 17 17 15 15 17 17 15 15 16 16 2 2 21 21 2 2 20 20 23 23 24 24 22 22 24 24 22 22 22 23 23 23 18 18 47 47 18 18 48 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 9 11 11 17 17 18 18 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 7 37 38 12 13 14 46 20 21 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 15 42 15 42 16 43 16 43 14 44 14 44 14 45 14 45 12 44 12 44 13 45 13 45 2 46 2 46 22 47 22 47 23 48 23 48 20 49 20 49 21 50 21 50 51 52 53 51 52 53 19 49 19 49 19 50 19 179.1833 -60.3072 58.7051 -0.4072 179.6376 176.2369 -5.33 148.3783 -34.5221 179.5729 57.4946 -58.3796 -58.3757 179.546 63.6719 57.5463 -64.532 179.5938 179.1804 57.1542 -58.6933 57.128 -64.8983 179.2542 -58.7591 179.2146 63.3671 179.6272 -58.3407 57.5803 -58.2548 63.7773 179.6983 57.5644 179.5965 -64.4825 178.9936 57.7258 -59.7703 -59.2241 179.5081 62.012 57.1866 -64.0811 178.4227 179.8604 -58.0138 57.7056 57.7296 179.8554 -64.4253 -57.9919 64.1339 179.8532 178.9921 59.5956 -61.5229 -59.0826 -178.4792 60.4024 57.1409 -62.2556 176.6259 59.6657 179.8803 -59.9036 -62.2411 57.9736 178.1896 -178.4171 -58.2024 62.0136 -179.836 0.1532 0.1173 -179.8935 179.8763 -0.0744 -0.0811 179.9682 -0.0373 179.8971 179.9734 -0.0923 -0.0359 -179.9303 179.9133 0.0188 -0.0769 179.9869 179.8698 -0.0664 0.1139 -179.9915 -179.8337 0.0608 -1.9255 179.5476 178.0205 -0.5065 179.4471 -1.219 2.1813 -178.4849 -178.3971 -0.6486 -1.3188 176.4296 0.0073 179.4422 -178.5505 0.8844 0.8627 -178.5621 179.4119 -0.013 -51.0268 -171.5867 68.3094 130.4668 9.9069 -110.197 -1.5498 179.0159 179.1375 -0.2968 -0.1981 179.226 -177.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2596657 0.0383590 0.0378046 -9.92526 -9.90808 -9.90612 -9.90594 -9.90513 -9.90118 -9.89710 -9.89665 -9.89442 -9.89024 -9.89021 -9.88980 -9.88980 -9.88867 -9.88556 -9.88544 -9.88381 -9.87881 -9.87435 -0.98414 -0.85234 -0.78681 -0.76855 -0.74174 -0.72194 -0.70279 -0.68983 -0.68678 -0.66945 -0.66848 -0.63775 -0.61448 -0.58909 -0.57129 -0.55403 -0.54291 -0.53480 -0.52653 -0.51953 -0.51374 -0.50255 -0.48163 -0.46356 -0.44761 -0.43679 -0.42491 -0.41349 -0.41317 -0.40391 -0.39896 -0.39824 -0.38501 -0.38042 -0.37634 -0.37171 -0.36750 -0.36655 -0.36652 -0.35708 -0.34902 -0.34043 -0.33505 -0.32614 -0.32380 -0.32205 -0.31247 -0.30942 -0.30784 -0.29963 -0.29893 -0.29292 -0.28961 -0.28680 -0.28312 -0.28043 -0.27424 -0.25978 -0.25763 -0.23640 -0.23422 -0.21825 -0.19111 -0.17410 -0.07189 -0.03707 -0.02541 -0.01415 0.01480 0.05297 0.07773 0.08292 0.08756 0.09112 0.09736 0.10605 0.10942 0.11055 0.11343 0.11469 0.12079 0.12335 0.13138 0.14339 0.14664 0.14942 0.15156 0.15622 0.15773 0.15936 0.15988 0.16408 0.16694 0.16770 0.16909 0.18143 0.18157 0.18257 0.18415 0.18448 0.18858 0.19398 0.19564 0.20266 0.20308 0.20849 0.21753 0.22029 0.22508 0.22928 0.23018 0.23708 0.24354 0.24817 0.25370 0.25960 0.26080 0.26583 0.27298 0.27509 0.27654 0.28111 0.28642 0.29530 0.30135 0.30417 0.30699 0.30852 0.31216 0.31250 0.32166 0.32874 0.33355 0.33657 0.33925 0.34096 0.35611 0.35895 0.36074 0.36545 0.36990 0.37163 0.37323 0.37524 0.38208 0.38403 0.38814 0.38939 0.39453 0.40494 0.40804 0.41310 0.41692 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-0.00039 -0.02979 -0.00888 -0.00030 -0.04086 -0.05475 -0.15255 -0.15195 -0.00171 -0.00001 0.00151 0.00655 -0.02949 -0.03812 0.24695 0.13989 0.05299 0.14752 -0.01210 0.06732 -0.10716 0.01153 0.01637 -0.00020 -0.32041 0.00053 -0.01423 0.07684 0.14650 -0.35443 -0.09576 0.00128 -0.06951 0.00090 0.07276 -0.90040 -0.31318 -0.01077 0.00071 -0.00028 -0.25360 0.00057 0.24171 0.00007 0.00082 -0.15384 -0.00170 -0.09797 0.50149 0.19962 -0.31306 0.02516 -0.23861 0.00056 -0.42562 0.35819 0.01516 -0.00091 0.17711 -0.00448 0.05352 -0.05368 0.01428 0.08922 -0.00273 0.01212 0.01622 -0.00002 -0.00054 -0.00031 -0.00944 -0.00038 0.00012 -0.00002 -0.00028 -0.00006 0.00571 -0.00011 -0.00059 -0.00022 -0.00142 0.00010 0.00002 -0.00001 0.00029 0.00048 0.00363 0.00177 -0.00004 0.00000 -0.00001 0.00005 0.00000 -0.00013 0.00048 0.00007 0.00010 0.00018 0.00009 0.00007 0.00001 0.00076 0.00000 0.00006 0.00085 0.00006 0.00059 0.00001 0.00000 0.00000 0.00000 0.00335 0.00000 -0.00012 -0.00255 0.00288 -0.01286 -0.00115 0.00110 0.00087 -0.00085 -0.00187 -0.00001 -0.00394 -0.00516 0.01577 -0.00660 -0.01123 -0.01399 0.00002 -0.01207 0.01940 -0.01160 0.00172 0.02056 -0.00350 -0.00422 0.00000 -0.01124 0.00000 -0.00003 -0.01698 -0.02813 0.00001 -0.00323 0.00430 0.00897 0.03902 -0.00172 -0.00013 -0.13595 -0.00141 -0.00502 0.00007 -0.02956 -0.00037 -0.00372 0.01517 -0.00010 -0.04872 0.06219 -0.00031 0.02525 -0.02098 0.00013 0.00014 -0.00024 0.00132 0.00000 0.00000 -0.00002 -0.00021 -0.09133 0.00003 0.00008 0.00002 0.10028 0.00002 0.00001 0.00062 0.17894 0.00012 0.00750 -0.00914 -0.00416 0.02317 -0.00220 -0.00105 0.12160 -0.77586 -0.10193 0.02564 0.00013 -0.14542 -0.42521 0.00001 -0.31609 0.00577 0.15671 -0.34757 -0.00094 0.21670 -0.04110 0.00230 0.12755 -0.46659 -0.00012 -0.28953 0.00076 1.88288 -0.04369 0.00137 0.14969 -0.52617 -0.61154 0.00050 0.00136 -0.23214 0.00263 -0.04223 -0.01135 -0.51032 -0.26436 0.00064 -0.16013 -0.00003 -0.05088 0.04286 -0.00035 0.09274 -0.01998 -0.02602 0.00198 0.00064 -0.00018 -0.08429 -0.00024 -0.01748 0.00015 0.22024 -0.21018 -0.00100 0.07401 -0.04482 -0.00034 0.01703 0.00054 -0.00077 -0.10316 -0.39162 -0.00143 0.00927 0.06743 0.02721 0.11768 -0.00109 -0.00068 -0.14121 -0.04111 -0.07484 0.00012 0.15492 0.12132 0.00016 0.39196 -0.01411 0.35825 0.12572 0.29929 0.00043 0.15547 -0.10578 0.00043 -0.23907 -0.24493 -0.13057 0.26473 0.00061 0.06759 -0.47162 -0.00032 0.09064 -0.09496 -0.00148 0.20390 -0.00053 0.20614 -0.04723 0.35092 -0.00962 -0.00854 -0.04345 -0.01313 -0.11482 0.02788 0.00048 -0.06848 -0.06266 -0.00039 -0.18681 0.05239 0.00000 -0.20917 -0.17039 -0.43720 -0.44234 -0.00660 0.00008 -0.00842 0.01290 -0.09354 0.20423 -1.24227 -0.50748 -0.13303 -0.41919 0.00173 -0.03688 0.23227 -0.00660 -0.15577 0.00096 0.92774 -0.00066 0.01582 -0.16415 -0.30879 0.63588 0.04476 -0.00120 0.05860 -0.00083 0.02353 1.80911 0.61820 0.02245 -0.00144 0.00049 0.41213 -0.00091 -0.34692 -0.00005 -0.00098 0.17103 0.00335 0.13307 -0.51176 -0.22624 0.36395 -0.02412 0.29499 -0.00065 0.38735 -0.15572 -0.01389 -0.00027 -0.09859 0.00272 -0.02457 -0.02838 -0.00311 -0.10634 -0.00407 -0.04410 -0.06736 0.00038 0.00430 0.00205 0.05949 0.00031 -0.00052 -0.00005 0.00627 0.00133 -0.09225 0.00171 0.01875 0.00649 0.06417 -0.00608 0.00066 -0.00007 -0.00480 0.00003 0.01195 0.00445 -0.00019 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 1 2.5301 0.0407 -0.0492 2.5309 -131.4361 -143.5690 -143.0967 -5.6005 3.4863 0.7706 7.9312 -4.2017 -3.7294 -5.6005 3.4863 0.7706 -206.6863 48.6275 41.3003 -35.8223 3.1976 19.0891 -47.3813 19.5829 1.9279 -13.7532 -35332.1056 -824.0936 -650.9426 374.7661 -96.6243 220.5573 102.9405 -20.3386 125.6443 -6215.4989 -6050.8656 -222.6577 233.7803 28.9245 64.6718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1027106 0.0378180 0.0368020 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= 254 254 254 254 254 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 12881 LenP2D= 39566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 253 253 253 253 253 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.868526700448 -984.033809503605 -0.165282803157 -984.330967477435 -0.297157973831 -984.332232222810 -0.001264745375 -984.348460790290 -0.016228567480 -984.350577206513 -0.002116416223 -984.350873344602 -0.000296138089 -984.350883164286 -0.000009819684 -984.350986696417 -0.000103532130 -984.350990903143 -0.000004206726 -984.350988650237 0.000002252905 -984.350992555156 -0.000003904919 -984.350992646230 -0.000000091074 -984.350992647914 -0.000000001684 -984.350992647943 -0.000000000028 -984.350992648025 -0.000000000083 -984.350992648 16 9.800028748717e+02 -5.698486238816e+03 2.028546389884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. 9.95425552e-01 1.60003104e-02 -1.93432442e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008247757 0.001772041 -0.001291507 -0.014129092 -0.004159239 0.003072291 -0.001211197 -0.004697366 0.003313268 0.001324151 0.004987169 -0.003529788 0.001283098 0.003624476 -0.002553285 0.000085373 -0.004884989 0.003431080 0.000387971 -0.004479454 0.003169348 0.001131725 0.000201556 -0.000154949 0.003057579 0.012832481 -0.009102701 0.005460215 -0.002598937 0.001777649 -0.000414199 0.013024202 -0.009223574 -0.002303644 -0.004216977 0.002985984 -0.000251820 -0.000844405 0.000586999 -0.014521986 0.003536344 -0.002403634 -0.001754842 -0.009996941 0.007108142 -0.004706352 0.004939195 -0.003472358 0.017668647 0.001113401 -0.000934783 0.017792070 -0.000458691 0.000200661 -0.007747048 0.001053914 -0.000636975 0.004632065 -0.002959362 -0.004047479 0.004717882 0.002816389 0.004051392 -0.002263197 -0.001048463 -0.002399913 -0.002213015 0.001968059 0.001814551 -0.011139739 -0.001958499 0.001459081 -0.000160856 0.000847521 0.001647696 -0.000198172 -0.001253336 -0.001325864 -0.000052941 -0.001152204 -0.001649402 -0.000008699 0.001165702 0.001619941 0.000373986 0.000840192 0.001376576 0.000344582 -0.001013703 -0.001267224 -0.000010285 -0.001225130 -0.001792961 0.000026496 0.001281222 0.001772855 -0.001497118 -0.003024652 0.001441262 -0.001466077 -0.002349356 0.002412159 -0.000828914 0.000840854 0.000882511 -0.000863153 -0.000543966 -0.001102227 0.002449615 -0.002891971 0.004462154 0.002463961 -0.005176415 0.001182524 0.000137910 0.006372966 0.002460861 0.005605272 -0.003494906 0.002435438 0.000073095 -0.000197840 -0.006818569 0.003883772 -0.004151595 0.002913433 0.003302677 0.002092035 -0.001502236 -0.002301744 0.001387693 -0.000965312 -0.003229097 0.002504155 -0.001729816 -0.006305655 0.001006442 -0.000672920 0.003714906 -0.001763773 -0.002709121 0.003754407 0.001938231 0.002512014 -0.003425340 -0.002318225 -0.003542604 -0.003373665 0.002597605 0.003403930 -0.001316054 -0.001465862 -0.004248226 -0.001258661 0.003500500 0.002798417 -0.002966651 -0.003918091 0.002785211 0.017792070 0.004351319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.364396029592 -984.364409405162 -0.000013375570 -984.364409406911 -0.000000001749 -984.364409408849 -0.000000001938 -984.364409412053 -0.000000003204 -984.364409412233 -0.000000000181 -984.364409412205 0.000000000028 -984.364409412 7 9.791118903607e+02 -5.661445430820e+03 2.010512750799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794666 -13.990654 -9.969563 -9.956517 -9.938237 -9.929583 -9.912265 -9.910807 -9.909624 -9.909590 -9.907341 -9.905895 -9.899859 -9.899743 -9.899237 -9.898912 -9.897365 -9.895830 -9.892333 -9.889228 -9.888720 -9.888626 -9.887084 -9.879641 -0.970674 -0.847331 -0.780668 -0.764543 -0.737982 -0.717854 -0.700683 -0.685608 -0.682221 -0.668599 -0.668201 -0.635688 -0.615810 -0.588153 -0.570063 -0.556078 -0.544561 -0.534658 -0.523810 -0.518731 -0.511686 -0.499683 -0.479002 -0.461314 -0.443914 -0.435953 -0.422360 -0.417137 -0.406809 -0.401798 -0.397008 -0.394369 -0.381887 -0.379341 -0.376324 -0.371258 -0.368344 -0.365795 -0.365354 -0.354600 -0.348293 -0.340983 -0.338084 -0.327433 -0.325548 -0.321191 -0.317653 -0.311640 -0.307463 -0.301001 -0.295644 -0.293845 -0.290685 -0.281512 -0.281426 -0.280668 -0.274174 -0.265877 -0.264649 -0.231769 -0.224439 -0.219570 -0.195257 -0.177672 -0.081303 -0.039968 -0.031400 -0.015795 0.018219 0.048071 0.076145 0.081063 0.087705 0.090377 0.096284 0.103013 0.103810 0.106768 0.111938 0.115203 0.116711 0.121171 0.134193 0.141491 0.144964 0.145037 0.148820 0.150212 0.157431 0.157829 0.157971 0.159277 0.162552 0.164665 0.168449 0.175691 0.177029 0.181733 0.183731 0.183830 0.188326 0.191671 0.192364 0.195518 0.200299 0.202279 0.210060 0.215265 0.222548 0.224156 0.227257 0.232486 0.239247 0.243966 0.248254 0.254439 0.259973 0.262282 0.267012 0.272086 0.275644 0.278685 0.286761 0.294761 0.297946 0.301852 0.304525 0.306512 0.310904 0.317835 0.319889 0.321907 0.330872 0.336228 0.336706 0.341927 0.344079 0.347318 0.357329 0.360746 0.363405 0.365394 0.367203 0.375072 0.381641 0.385436 0.386578 0.387754 0.393879 0.396062 0.400123 0.405274 0.411742 0.415036 0.416575 0.423749 0.433503 0.435129 0.436559 0.440198 0.444001 0.445909 0.450582 0.462581 0.478655 0.482287 0.488999 0.492473 0.496690 0.504593 0.507801 0.513663 0.515932 0.533195 0.547522 0.553436 0.554512 0.561072 0.590905 0.609589 0.624915 0.630411 0.635402 0.642999 0.652664 0.657539 0.669066 0.681852 0.710107 0.723309 0.741211 0.751978 0.773194 0.804242 0.829569 0.830966 0.850018 0.882208 0.887773 0.896556 0.910962 0.915558 0.925809 0.937266 0.948141 0.958457 0.963848 0.965347 0.974171 0.976560 0.986316 0.990600 1.005467 1.007935 1.015265 1.036110 1.043881 1.047520 1.050018 1.068662 1.083278 1.090336 1.091562 1.101023 1.102929 1.111184 1.112333 1.136351 1.159200 1.161255 1.163597 1.167286 1.173527 1.186041 1.195436 1.206905 1.226374 1.244736 1.269359 1.277663 1.289673 1.320997 1.334627 1.382747 1.420854 1.463341 1.475199 1.530646 1.536581 1.799407 22.281762 22.344822 22.478906 22.515062 22.533355 22.545569 22.573145 22.575709 22.580977 22.590411 22.612011 22.619438 22.643675 22.659497 22.667161 22.677558 22.682309 22.685835 22.704859 22.726378 22.780978 22.786671 31.571828 41.561509 29.115943 22.045548 15.956902 15.958668 15.954399 15.955976 15.954860 15.954005 15.954340 15.956671 15.954214 15.954259 15.954690 15.956936 15.955105 15.958232 15.955033 15.954573 15.958128 15.958140 15.956192 15.958954 15.958269 15.957718 2.531324 1.899131 1.531093 1.540369 1.367486 1.411260 1.564848 1.511435 1.602291 1.595956 1.571947 1.502953 1.607273 1.540606 1.566525 1.505016 1.452379 1.467809 1.406541 1.359698 1.212714 1.326619 1.499919 1.288777 0.913030 1.381418 0.882560 1.340252 1.312788 1.404293 0.963896 1.263997 1.137510 1.279364 1.211581 1.270594 0.951160 1.177810 1.069262 1.220362 1.058040 1.321556 1.148852 1.404475 1.322961 1.233263 1.209126 1.414322 1.510798 1.179091 1.198593 1.194925 1.273192 1.078751 1.358911 1.717688 1.016273 1.548514 1.466241 1.144841 1.438228 1.169612 1.759634 1.546457 1.600339 1.385540 1.360142 1.587857 1.709722 2.025329 1.000684 1.099070 1.019461 1.058135 1.122374 1.209662 1.420801 1.342341 1.617006 1.096552 1.293416 1.147521 1.240492 1.074916 1.330876 1.052065 1.481193 1.103628 1.277810 1.252875 1.154705 1.274283 1.123527 1.292704 1.469792 1.520721 0.948328 1.317690 1.048907 1.199168 1.294207 1.259510 1.096657 1.161952 1.131908 0.916089 1.416390 1.426321 1.133380 1.603335 1.557537 1.387190 1.629683 1.421299 1.547970 1.501196 1.395231 1.301186 1.340453 1.363124 1.515092 1.305711 1.375453 1.220540 1.627589 1.232679 1.323057 1.139405 1.291911 1.734510 1.415633 1.445133 1.405112 1.629610 1.464284 1.558742 1.334664 1.465529 1.621528 2.067789 1.666515 1.880785 1.746698 1.455745 1.825752 1.628887 1.821749 1.952048 1.884248 1.956461 1.837837 1.570602 1.487938 2.140345 1.792555 2.063091 1.956692 2.092581 1.985169 2.084737 1.511889 2.222250 2.157482 2.329844 1.754821 2.237609 1.565366 2.749439 1.930110 1.718298 2.296484 1.568007 2.584762 1.703187 1.478829 1.810212 2.483122 2.400606 2.338336 2.323551 3.255632 1.942219 3.270438 2.161019 2.335139 1.987896 2.128530 2.911037 1.994013 2.126426 2.219954 2.213502 2.160195 2.377022 2.907658 2.756326 2.817778 2.836294 2.566546 3.020293 2.914823 2.879064 2.853713 2.864993 2.888879 3.006349 3.085534 2.997932 3.018617 2.382995 3.033279 3.066133 3.062334 3.074472 2.847737 2.934427 2.467323 3.049806 2.989706 2.616815 2.578230 2.641854 2.885311 2.703575 2.612959 2.727093 2.672407 2.688645 2.547251 2.570516 2.679676 2.625079 2.542616 2.560404 2.793880 2.677444 2.645048 2.853814 2.673762 2.570487 2.712124 2.717670 2.686586 2.816080 2.792449 2.903119 2.969381 3.153262 3.697335 5.344078 57.410275 57.410004 57.414252 57.410982 57.412426 57.412885 57.407794 57.411638 57.407642 57.400446 57.406027 57.400287 57.394326 57.383761 57.380716 57.376868 57.388775 57.372537 57.396648 57.399245 57.381616 57.381783 80.067338 105.841888 9.791118903607D+02 PT18267.800S 2018-04-18T21:53:21.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 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 1.13230 0.85934 0.94466 0.89933 1.00595 1.19474 1.24749 0.18011 0.36730 0.41322 1.15966 0.83041 0.87139 0.79131 0.97958 1.02055 0.94362 0.01675 0.24329 0.26030 1.17429 0.81421 0.72409 0.61355 0.86354 0.89296 0.90499 0.04804 0.16192 0.18854 1.17429 0.81420 0.72414 0.61162 0.86833 0.89061 0.90293 0.04908 0.16115 0.18413 1.17428 0.81423 0.72286 0.61374 0.86857 0.89216 0.90455 0.06383 0.15589 0.17898 1.17430 0.81422 0.72534 0.60547 0.86589 0.89097 0.90309 0.04501 0.15567 0.17989 1.17426 0.81416 0.72392 0.62331 0.85269 0.90172 0.91681 0.05004 0.16143 0.18693 1.17429 0.81427 0.72484 0.59938 0.86178 0.89339 0.90512 0.04311 0.16244 0.18092 1.17442 0.81407 0.74825 0.63202 0.83320 0.84803 0.90797 0.07615 0.13115 0.17633 1.17423 0.81433 0.72642 0.67300 0.88434 0.91594 0.91871 0.15466 0.22044 0.22713 1.17443 0.81398 0.78222 0.27046 0.78080 0.91378 0.85620 -0.05214 -0.00176 0.09355 1.17427 0.81409 0.74554 0.52017 0.93437 0.88336 0.84492 0.02682 0.18276 0.23304 1.17431 0.81406 0.74802 0.54868 0.93122 0.87967 0.83480 0.06543 0.18940 0.21677 1.17431 0.81398 0.75474 0.40834 0.90690 0.88141 0.84198 -0.13482 -0.13751 0.04000 1.17437 0.81392 0.75180 0.58341 0.92757 0.88054 0.80781 0.07520 0.17115 0.19216 1.17438 0.81402 0.75440 0.53413 0.93725 0.87408 0.81162 0.10006 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 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 1.13234 0.85934 0.94518 0.90788 0.98727 1.17077 1.27038 0.19214 0.35648 0.43635 1.15968 0.83038 0.87616 0.75971 0.97891 1.07826 0.88066 0.05261 0.18741 0.27794 1.17431 0.81422 0.72372 0.62013 0.85528 0.88794 0.90875 0.04946 0.15078 0.19243 1.17431 0.81422 0.72370 0.61892 0.86144 0.88447 0.90573 0.05118 0.15226 0.18502 1.17430 0.81424 0.72270 0.62127 0.86077 0.88426 0.90855 0.06557 0.14485 0.17659 1.17432 0.81424 0.72490 0.61212 0.85846 0.88554 0.90559 0.04684 0.14697 0.18387 1.17427 0.81418 0.72367 0.62507 0.84718 0.89708 0.92470 0.04678 0.15232 0.20195 1.17431 0.81428 0.72446 0.60723 0.85404 0.88723 0.90758 0.04394 0.15790 0.18541 1.17443 0.81411 0.74540 0.63146 0.83009 0.81983 0.92926 0.07182 0.11666 0.18614 1.17426 0.81436 0.72494 0.68445 0.87365 0.91099 0.91423 0.15032 0.22009 0.22837 1.17448 0.81402 0.77941 0.30275 0.76837 0.93024 0.82563 -0.05164 -0.03966 0.14232 1.17431 0.81411 0.74589 0.53506 0.92987 0.89105 0.81874 0.02994 0.14186 0.25577 1.17433 0.81409 0.74719 0.55771 0.91970 0.90060 0.81183 0.05578 0.17510 0.23177 1.17434 0.81396 0.75395 0.42969 0.90558 0.89401 0.81602 -0.13157 -0.22439 0.12075 1.17440 0.81394 0.75202 0.59026 0.91962 0.91181 0.77131 0.07919 0.17127 0.20550 1.17440 0.81403 0.75355 0.55065 0.92797 0.89752 0.77983 0.10384 0.12946 0.22666 1.17445 0.81399 0.76934 0.54158 0.92758 0.87430 0.76988 0.07185 0.22061 0.23090 1.17440 0.81408 0.76597 0.37506 0.83932 0.93125 0.80627 -0.03645 -0.11359 0.19827 1.17443 0.81407 0.75794 0.39050 0.89637 0.90777 0.76514 -0.12160 -0.21176 0.18811 1.17440 0.81403 0.75380 0.55029 0.92764 0.91695 0.76427 0.07104 0.15961 0.24281 1.17437 0.81406 0.75184 0.52843 0.91762 0.91099 0.78749 0.05083 0.15519 0.25086 1.17439 0.81407 0.75140 0.54469 0.91841 0.92110 0.77281 0.05923 0.14075 0.24368 1.17440 0.81404 0.75166 0.55171 0.91808 0.91656 0.77380 0.12974 0.13178 0.24980 1.17420 0.81433 0.72338 0.73030 0.87286 0.93306 0.92374 0.15076 0.25669 0.23068 0.51350 0.29153 0.51351 0.29126 0.51352 0.29670 0.51350 0.29673 0.51340 0.29415 0.51338 0.29507 0.51344 0.29784 0.51345 0.29792 0.51176 0.27201 0.51163 0.27166 0.51415 0.29073 0.51414 0.29081 0.51440 0.27516 0.51450 0.27593 0.51089 0.27913 0.51134 0.27272 0.51090 0.27908 0.51648 0.23367 0.51183 0.23618 0.51058 0.21564 0.51513 0.25618 0.51415 0.27232 0.51348 0.23795 0.51543 0.24782 0.51615 0.25578 0.51657 0.25649 0.50844 0.26425 0.51136 0.26523 0.50735 0.26039 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258120 -0.081724 -0.377001 -0.371246 -0.373109 -0.352840 -0.407215 -0.356370 -0.319185 -0.695659 0.354078 -0.336609 -0.388096 0.447657 -0.389310 -0.357923 -0.394475 0.245420 0.439020 -0.374831 -0.341687 -0.340523 -0.411570 -0.809998 0.194970 0.195230 0.189782 0.189775 0.192454 0.191554 0.188727 0.188635 0.216231 0.216717 0.195127 0.195052 0.210441 0.209566 0.209972 0.215936 0.210022 0.249845 0.251990 0.273783 0.228692 0.213530 0.248572 0.236747 0.228061 0.226941 0.227302 0.223403 0.232258 0.00000 7.18368259e-01 -1.28282524e-02 6.71187331e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8259 -0.0326 0.1706 1.8342 -121.4578 -138.8854 -149.7980 -6.4090 1.5626 -0.3580 15.2560 -2.1717 -13.0843 -6.4090 1.5626 -0.3580 -271.8516 37.9062 40.3279 -75.2740 -0.1173 28.6944 -7.3110 15.6196 4.2486 0.9666 -34986.8858 -1144.6216 -432.8812 334.5091 -160.0632 245.1863 140.8030 -9.5008 152.3495 -6153.0536 -6384.4228 -267.7901 148.2084 12.2879 52.6383 0 -984.3644094 6.77E-9 6.33E-6 11.342448,-1.6145904,-9.7278576,-4.7649159,1.1617768,-0.2661396 C01 [X(C22H29N1O1)] 0.7183683 -0.0128283 0.0671187 @ -0.000000846 0.000001351 -0.000000030 0.000001601 0.000004227 -0.000001392 -0.000000092 -0.000001372 -0.000000111 0.000000000 -0.000000068 0.000002278 0.000000798 -0.000001126 0.000001652 0.000000061 -0.000001465 0.000001270 -0.000001134 -0.000001400 -0.000001434 -0.000000027 0.000000961 0.000003096 0.000002042 -0.000003768 -0.000002682 -0.000000038 -0.000001034 0.000001923 0.000000064 -0.000002327 -0.000005035 0.000000700 0.000000538 0.000000778 0.000001417 -0.000002580 -0.000004920 0.000003946 0.000000332 -0.000002681 -0.000002074 0.000000149 -0.000001088 -0.000000679 -0.000003098 -0.000005333 -0.000003147 -0.000004026 0.000001254 -0.000000220 -0.000018163 -0.000007178 0.000002982 -0.000042647 -0.000002497 0.000023566 0.000013084 0.000003245 -0.000024054 0.000009449 0.000000828 -0.000024828 0.000014965 0.000005366 0.000019950 0.000021271 -0.000002766 -0.000002652 -0.000001688 0.000009916 0.000000862 0.000000352 -0.000002607 -0.000000177 -0.000004004 -0.000000366 -0.000000478 -0.000000564 0.000003815 -0.000000534 0.000002268 0.000002228 0.000000077 0.000001857 0.000001210 -0.000000654 -0.000000645 0.000002421 0.000000074 -0.000003767 0.000001064 0.000000479 0.000000622 -0.000001393 -0.000000302 -0.000003326 -0.000001785 0.000000958 -0.000000150 -0.000004101 -0.000000738 0.000002432 0.000003455 -0.000000501 -0.000000719 0.000005477 0.000000288 0.000003070 -0.000000774 -0.000001110 -0.000001829 0.000000948 0.000000229 0.000000697 0.000000213 -0.000000093 0.000000241 0.000003770 0.000000280 -0.000003099 0.000002317 -0.000000413 0.000001364 0.000002188 0.000000382 -0.000003126 -0.000006679 -0.000000365 0.000001669 0.000002320 0.000000616 -0.000002399 -0.000006068 0.000001221 -0.000001160 -0.000003995 -0.000001414 0.000000183 0.000005940 0.000001647 0.000001802 -0.000003176 0.000000929 0.000002120 0.000008311 -0.000001204 0.000003374 -0.000001513 -0.000000589 0.000006137 -0.000001591 0.000000374 0.000006133 -0.000004512 0.000002820 0.000008903 -0.000001576 294.2414999999998 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000298713 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18029.inp" -scrdir="/scratch/" chk=000298713-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 000298713 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000032 0.101290 0.023591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.528755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.4563650123 298 692 298 88 88 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 53 53 53 1.00e+00 60 F C22H29NO 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 0 294.2414999999998 AuxInfo=1/0/N:10,24,8,6,4,3,5,7,22,23,15,16,20,21,12,13,9,17,19,14,18,11,2,1/E:(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:53ON2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s11;;s12s14;s13s14;s2s14;s2;;s18;s18;s19s20;s19s21;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1027105 0.0378180 0.0368020 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= 20503 NPrTT= 102969 LenC2= 12881 LenP2D= 39566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 253 253 253 253 253 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.910782488566 -984.080017111833 -0.169234623267 -984.333179764103 -0.253162652270 -984.335575013927 -0.002395249824 -984.361175433270 -0.025600419343 -984.363817748825 -0.002642315555 -984.364084369677 -0.000266620852 -984.364098241054 -0.000013871377 -984.364404833855 -0.000306592801 -984.364407750926 -0.000002917071 -984.364405866168 0.000001884758 -984.364409143558 -0.000003277390 -984.364409216980 -0.000000073422 -984.364409218724 -0.000000001744 -984.364409218840 -0.000000000116 -984.364409218863 -0.000000000023 -984.364409219 16 9.791119120430e+02 -5.661445503760e+03 2.010512817486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 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= 510000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.27D+03 2.82D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.91D+02 2.41D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 8.52D-01 6.38D-02. 158 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.01D-04 1.14D-03. 86 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.25D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.88D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.42D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.901 41.167 228.081 -7.774 10.626 149.532 790.260 96.882 462.975 -17.831 31.877 257.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5259.800S 2018-04-18T22:15:29.000+02:00 -18.79466 -13.99065 -9.96956 -9.95652 -9.93823 -9.92958 -9.91226 -9.91081 -9.90962 -9.90959 -9.90734 -9.90589 -9.89986 -9.89975 -9.89924 -9.89891 -9.89736 -9.89583 -9.89234 -9.88923 -9.88872 -9.88863 -9.88709 -9.87964 -0.97067 -0.84733 -0.78067 -0.76454 -0.73799 -0.71786 -0.70068 -0.68561 -0.68222 -0.66860 -0.66820 -0.63569 -0.61581 -0.58815 -0.57006 -0.55608 -0.54456 -0.53466 -0.52381 -0.51873 -0.51169 -0.49968 -0.47900 -0.46131 -0.44392 -0.43595 -0.42236 -0.41713 -0.40681 -0.40180 -0.39701 -0.39437 -0.38189 -0.37934 -0.37632 -0.37126 -0.36834 -0.36579 -0.36535 -0.35460 -0.34829 -0.34098 -0.33808 -0.32743 -0.32555 -0.32119 -0.31765 -0.31164 -0.30746 -0.30100 -0.29565 -0.29384 -0.29068 -0.28151 -0.28143 -0.28067 -0.27417 -0.26588 -0.26465 -0.23176 -0.22444 -0.21957 -0.19526 -0.17767 -0.08130 -0.03996 -0.03140 -0.01579 0.01822 0.04808 0.07615 0.08106 0.08770 0.09037 0.09627 0.10301 0.10381 0.10677 0.11194 0.11520 0.11671 0.12117 0.13419 0.14149 0.14496 0.14504 0.14882 0.15021 0.15743 0.15783 0.15797 0.15928 0.16255 0.16466 0.16845 0.17569 0.17703 0.18174 0.18373 0.18383 0.18833 0.19167 0.19237 0.19552 0.20030 0.20228 0.21006 0.21527 0.22255 0.22416 0.22726 0.23249 0.23925 0.24397 0.24825 0.25444 0.25997 0.26228 0.26701 0.27208 0.27565 0.27868 0.28677 0.29476 0.29795 0.30184 0.30452 0.30651 0.31091 0.31784 0.31988 0.32193 0.33088 0.33624 0.33671 0.34192 0.34409 0.34733 0.35733 0.36074 0.36341 0.36539 0.36720 0.37508 0.38165 0.38545 0.38657 0.38774 0.39387 0.39607 0.40011 0.40526 0.41176 0.41504 0.41656 0.42375 0.43349 0.43513 0.43656 0.44020 0.44400 0.44590 0.45059 0.46258 0.47866 0.48229 0.48900 0.49247 0.49670 0.50460 0.50781 0.51366 0.51593 0.53319 0.54752 0.55342 0.55451 0.56108 0.59091 0.60959 0.62492 0.63042 0.63541 0.64300 0.65268 0.65755 0.66908 0.68185 0.71013 0.72331 0.74121 0.75199 0.77320 0.80425 0.82957 0.83095 0.85002 0.88220 0.88777 0.89656 0.91096 0.91556 0.92581 0.93725 0.94814 0.95845 0.96385 0.96535 0.97417 0.97656 0.98631 0.99059 1.00547 1.00793 1.01528 1.03611 1.04388 1.04751 1.05002 1.06866 1.08328 1.09034 1.09155 1.10103 1.10293 1.11118 1.11233 1.13635 1.15920 1.16126 1.16360 1.16729 1.17352 1.18605 1.19544 1.20690 1.22637 1.24474 1.26935 1.27766 1.28967 1.32100 1.33464 1.38275 1.42086 1.46335 1.47519 1.53065 1.53658 1.79942 22.28176 22.34483 22.47890 22.51506 22.53335 22.54557 22.57315 22.57570 22.58098 22.59041 22.61201 22.61944 22.64367 22.65950 22.66715 22.67755 22.68231 22.68583 22.70486 22.72638 22.78098 22.78668 31.57183 41.56151 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.258189 -0.081739 -0.377024 -0.371266 -0.373132 -0.352868 -0.407227 -0.356372 -0.319154 -0.695631 0.354330 -0.336711 -0.388071 0.447634 -0.389385 -0.357900 -0.394439 0.245405 0.439038 -0.374835 -0.341669 -0.340491 -0.411588 -0.810024 0.194988 0.195237 0.189797 0.189780 0.192458 0.191569 0.188731 0.188650 0.216236 0.216730 0.195132 0.195059 0.210410 0.209551 0.209967 0.215922 0.210014 0.249796 0.251992 0.273780 0.228708 0.213535 0.248578 0.236729 0.228044 0.226933 0.227310 0.223404 0.232266 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.258189 -0.081739 0.013202 0.008312 0.010894 0.024513 0.025739 0.033820 0.100808 -0.059728 0.354330 -0.086915 -0.136079 0.447634 -0.115605 -0.129192 -0.180904 0.245405 0.439038 -0.126257 -0.104939 -0.112447 -0.184655 -0.127045 0.00000 7.18747339e-01 -2.64210017e-02 6.08761405e-02 5.26900601e+02 4.11669436e+01 2.28080764e+02 -7.77420443e+00 1.06256115e+01 1.49532345e+02 -2.1405 -0.0018 0.0008 0.0019 4.2257 9.4553 14.6576 20.4963 30.6847 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5058 20.4224 30.6640 40.1365 45.9209 47.9570 50.1578 56.6825 81.1132 90.1374 96.3069 113.8592 127.4657 135.5655 146.7050 157.3908 160.2109 186.9667 206.3355 217.9729 224.0118 261.3095 297.6097 324.1210 342.5124 357.8747 387.8697 409.9882 413.1071 419.5272 460.2545 472.7155 486.5119 514.5431 523.8325 540.7435 598.3794 629.1033 637.7651 717.5297 723.3312 731.8013 736.4679 744.9439 758.2265 782.6938 802.7674 818.6293 825.6576 829.5078 836.3315 840.9013 866.5120 868.8949 888.4432 942.6183 943.6914 952.4174 962.4686 968.7512 978.3851 983.2066 990.2957 994.8326 999.5329 1005.7646 1013.0464 1025.2565 1045.4633 1048.4572 1078.5664 1081.4076 1088.9534 1112.9101 1117.1435 1126.2176 1148.5921 1160.8611 1172.0715 1188.4640 1196.1444 1221.4707 1222.6226 1225.1726 1225.6625 1255.7874 1263.3751 1266.9134 1281.7697 1286.9065 1294.8816 1297.6097 1298.5774 1304.9794 1307.3640 1341.3264 1345.5945 1357.3029 1360.4703 1362.6209 1380.3236 1389.0789 1394.4143 1397.1823 1413.4352 1429.4147 1462.6970 1463.4212 1468.2040 1470.0763 1470.3727 1474.2115 1475.2151 1476.0533 1481.0564 1487.0645 1490.1578 1493.3428 1506.4268 1564.7058 1568.7512 1589.3027 1621.9683 1626.4704 2938.2931 2949.1320 2951.6099 2954.0169 2955.9768 2963.7648 2969.4953 2972.3170 2973.1983 2986.1838 2993.9005 2994.6700 3005.4939 3008.2800 3023.7834 3039.1499 3050.9042 3063.2079 3068.7272 3071.3995 3081.5231 3114.7206 3119.9220 3122.1913 3139.4322 3148.5783 3158.2241 3166.4178 3169.7329 3.8204 4.6785 4.1155 3.4674 1.1014 2.6654 2.4965 2.7569 4.1206 2.8473 1.9154 3.7760 4.5381 1.8936 2.4470 2.1465 3.9548 3.9414 4.4555 4.1339 1.1424 4.5131 3.3440 3.4883 3.3136 3.8689 4.3525 3.0362 3.2845 3.0413 4.2950 4.2141 3.6781 2.9673 3.8136 2.5376 5.8613 7.0201 6.8509 3.0041 1.0620 1.0834 3.5178 5.0322 1.1157 5.0879 1.1670 1.5988 1.2536 5.2510 1.4474 1.5027 3.3710 1.2803 1.8987 1.1944 1.3299 1.3699 7.3599 1.3665 1.4114 1.4197 1.5073 4.6068 2.6179 2.6716 1.1131 3.6773 1.5430 3.1820 2.4889 2.2960 2.2470 1.3659 1.2724 2.9228 1.4202 1.7727 1.2495 1.6726 1.6172 2.7522 1.2982 2.1848 1.6809 2.1189 1.2650 1.2994 1.0380 1.1156 1.1098 1.3244 1.1119 1.3904 1.3358 1.4432 2.5552 1.6338 1.6324 4.1563 1.5087 1.2182 2.2987 1.2428 3.5142 4.2005 1.0722 1.0762 1.0691 1.0870 1.0537 1.1036 1.0901 1.0477 1.1098 1.1395 1.1884 1.9667 2.6173 6.7642 6.6920 5.9375 6.4289 6.5640 1.0856 1.0554 1.0588 1.0587 1.0591 1.0592 1.0587 1.0366 1.0376 1.0968 1.0991 1.0592 1.1020 1.1062 1.1046 1.1048 1.0968 1.1051 1.1007 1.0993 1.0989 1.0871 1.0889 1.0895 1.0960 1.0875 1.0956 1.0949 1.0961 0.0005 0.0011 0.0023 0.0033 0.0014 0.0036 0.0037 0.0052 0.0160 0.0136 0.0105 0.0288 0.0434 0.0205 0.0310 0.0313 0.0598 0.0812 0.1118 0.1157 0.0338 0.1816 0.1745 0.2159 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32.7145 13.3023 21.4072 6.9752 8.9703 11.6612 15.1822 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.08 0.00 0.01 -0.06 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.09 -0.01 -0.01 0.09 0.00 0.01 -0.08 -0.02 -0.02 0.11 0.00 0.01 -0.14 -0.01 -0.03 0.20 0.00 0.02 -0.08 0.00 0.01 -0.16 0.00 0.03 0.02 0.00 0.02 -0.03 0.00 0.01 -0.13 0.00 0.03 0.05 0.00 0.02 0.01 0.01 0.00 -0.01 0.01 -0.02 0.09 -0.01 0.05 -0.08 0.03 -0.06 0.11 -0.01 0.04 -0.03 0.04 -0.07 0.15 0.02 -0.04 0.14 -0.03 -0.02 0.02 0.04 0.04 0.01 0.02 0.02 -0.04 -0.07 -0.04 -0.03 -0.05 -0.04 -0.12 0.02 0.04 -0.14 0.05 0.02 0.11 -0.04 -0.04 0.12 0.03 0.05 -0.06 -0.02 -0.02 -0.05 -0.08 -0.05 0.09 0.01 0.00 0.08 -0.02 -0.05 -0.18 0.01 0.06 -0.19 -0.05 -0.05 0.24 -0.03 -0.04 0.22 0.04 0.00 0.23 0.00 0.00 -0.24 -0.01 0.03 0.08 0.00 0.00 -0.20 -0.01 0.04 0.13 -0.01 0.02 0.10 -0.03 0.09 -0.17 0.05 -0.10 0.16 -0.03 0.07 -0.08 0.05 -0.12 0.24 -0.02 0.01 0.15 0.03 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