Gaussian 09 GINC-KIMIK2027 CBGUSER 000251170 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1925.inp" -scrdir="/scratch/" chk=000251170.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 000251170 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 16 18 17 48 18 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 19 49 50 51 1.4685 1.3763 1.4449 0.9737 1.2087 1.5347 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5347 1.1072 1.1071 1.5347 1.1072 1.1072 1.5346 1.1072 1.1072 1.5346 1.1071 1.1071 1.5346 1.1074 1.1074 1.5348 1.1074 1.1074 1.5326 1.1078 1.1078 1.5313 1.1075 1.1075 1.5242 1.1089 1.1089 1.5289 1.1089 1.1089 1.1029 1.1029 1.1037 1.1037 1.4891 1.1013 1.1009 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 1 1 1 14 14 44 2 2 2 15 15 46 1 1 3 18 18 18 49 49 50 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 48 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 3 19 19 49 50 51 50 51 51 116.8966 110.1604 111.4278 109.861 109.861 109.8836 109.8841 105.7682 111.4151 109.8696 109.8695 109.8692 109.8699 105.7945 111.4109 109.8544 109.8547 109.8891 109.8897 105.7889 111.435 109.8729 109.8729 109.8727 109.873 105.7584 111.3894 109.8424 109.8422 109.9195 109.9194 105.7755 111.3805 109.8464 109.8463 109.9019 109.9017 105.8137 111.3587 109.8675 109.8674 109.9116 109.9121 105.7729 111.4305 109.905 109.9043 109.8635 109.864 105.7161 111.1844 109.7997 109.8 110.0214 110.0209 105.878 111.1826 109.7602 109.7605 110.0233 110.0233 105.9575 110.8182 110.6956 110.6953 109.6588 109.6579 105.1643 111.3805 110.9373 110.9374 109.2118 109.2122 104.948 103.4084 107.86 107.8668 113.7318 113.7321 109.7394 104.2018 108.778 108.7716 112.4517 112.4514 109.9274 121.6343 109.1679 129.1977 111.4743 110.8817 111.4849 108.1244 106.555 108.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 16 16 48 48 48 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 1 1 1 3 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 16 16 16 18 18 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 14 44 45 3 19 15 46 47 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 49 50 51 49 50 51 179.9433 -59.2932 59.1763 -0.0063 179.9929 179.9397 59.7982 -59.9224 -179.9897 -57.9893 58.0089 -57.9683 64.0321 -179.9697 57.9882 179.9887 -64.0131 180.0 57.9875 -57.9866 57.9916 -64.0208 -179.995 -57.9913 179.9962 64.0221 -179.9956 57.9838 -57.9746 58.0037 -64.017 -179.9753 -57.9945 179.9848 64.0265 179.9974 57.9691 -57.9746 -58.0103 179.9615 64.0178 58.0041 -64.0241 -179.9678 179.9953 57.9924 -58.0022 -57.984 -179.9868 64.0185 57.9743 -64.0286 179.9768 179.9997 57.9848 -57.9848 -58.0166 179.9684 63.9988 58.0163 -63.9986 -179.9682 -179.9897 -57.9616 57.9822 -58.019 64.0091 179.9529 58.0399 -179.9321 -63.9883 179.9894 -58.0198 57.999 -58.0212 63.9696 179.9884 57.9998 179.9907 -63.9906 -179.9898 58.045 -58.0244 57.9582 -64.007 179.9236 -57.9383 -179.9035 64.0271 179.993 58.0965 -58.1118 58.1311 -63.7654 -179.9737 -58.1449 179.9586 63.7502 -179.9984 -58.1175 58.1201 -58.1862 63.6947 179.9323 58.1891 -179.93 -63.6925 179.982 63.2888 -63.3165 -57.5164 -174.2096 59.185 57.4815 -59.2117 174.1829 179.997 -62.3665 62.3684 57.1216 174.7581 -60.5071 -57.1271 60.5094 -174.7557 -59.6546 179.8238 59.2857 120.3445 -0.1771 -120.7152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 10379 LenP2D= 31913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.11D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00305 0.00307 0.00307 0.00307 0.00308 0.00308 0.00309 0.00319 0.00351 0.00380 0.00389 0.00437 0.00520 0.00842 0.01098 0.02006 0.03408 0.03410 0.03413 0.03414 0.03416 0.03417 0.03426 0.03475 0.03478 0.03540 0.03649 0.03801 0.04313 0.04621 0.04769 0.04770 0.04770 0.04771 0.04772 0.04773 0.04779 0.04798 0.04803 0.04838 0.04874 0.05294 0.05382 0.05602 0.06048 0.07434 0.07534 0.07975 0.08328 0.08353 0.08401 0.08409 0.08424 0.08425 0.08428 0.08431 0.08432 0.08437 0.08438 0.10984 0.11015 0.12084 0.12204 0.12215 0.12223 0.12262 0.12276 0.12277 0.12279 0.12280 0.12282 0.12286 0.12286 0.13518 0.13522 0.14831 0.16114 0.16476 0.16717 0.20452 0.21889 0.21906 0.21908 0.21909 0.21909 0.21909 0.21909 0.21912 0.21925 0.21934 0.22034 0.22586 0.23035 0.24471 0.25602 0.26813 0.28965 0.28982 0.28993 0.28995 0.28996 0.28996 0.29000 0.29006 0.29081 0.29453 0.29960 0.30331 0.31661 0.32714 0.32715 0.32731 0.32734 0.32828 0.32831 0.32868 0.32875 0.32877 0.32881 0.32884 0.32886 0.32895 0.32897 0.32900 0.32900 0.32903 0.32904 0.32907 0.32907 0.32909 0.32910 0.32933 0.33219 0.33274 0.33292 0.33338 0.33399 0.33480 0.33562 0.33612 0.33932 0.34956 0.40991 0.43861 0.53064 0.89119 RFO step: Lambda=-2.45788624D-08. 1 2 0.00141167 0.00000086 0.00000065 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D131 2.82482 2.64372 2.78653 1.87152 2.36638 2.92028 2.92029 2.09803 2.09806 2.92029 2.09818 2.09813 2.92029 2.09809 2.09803 2.92034 2.09801 2.09804 2.91994 2.09795 2.09793 2.91997 2.09818 2.09823 2.92028 2.09755 2.09746 2.92065 2.09753 2.09750 2.92343 2.09740 2.09745 2.92072 2.09845 2.09852 2.88816 2.09208 2.09202 2.89229 2.09264 2.09260 2.09002 2.09016 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0.00006 -0.00002 -0.00005 0.00002 0.00007 0.00004 0.00010 0.00120 0.00111 0.00124 0.00119 0.00110 0.00123 2.82484 2.64369 2.78649 1.87152 2.36636 2.92028 2.92029 2.09804 2.09806 2.92030 2.09818 2.09813 2.92029 2.09810 2.09803 2.92034 2.09801 2.09804 2.91995 2.09795 2.09793 2.91997 2.09818 2.09823 2.92028 2.09756 2.09746 2.92064 2.09754 2.09751 2.92336 2.09741 2.09745 2.92063 2.09846 2.09853 2.88820 2.09210 2.09204 2.89231 2.09266 2.09262 2.09001 2.09016 2.10254 2.10251 2.86142 2.08581 2.07744 2.08585 2.02540 1.91008 1.97848 1.90664 1.90687 1.90686 1.90716 1.85369 1.97802 1.90697 1.90700 1.90690 1.90703 1.85382 1.97764 1.90672 1.90699 1.90718 1.90728 1.85396 1.97861 1.90687 1.90700 1.90671 1.90688 1.85360 1.97715 1.90690 1.90656 1.90787 1.90727 1.85405 1.97711 1.90678 1.90681 1.90752 1.90752 1.85406 1.97544 1.90736 1.90783 1.90721 1.90731 1.85481 1.97766 1.90773 1.90771 1.90637 1.90621 1.85408 1.96780 1.90554 1.90578 1.91214 1.91360 1.85557 1.96895 1.90427 1.90428 1.91350 1.91366 1.85571 1.94890 1.91710 1.91811 1.90582 1.90642 1.86555 1.96716 1.91973 1.91987 1.89454 1.89458 1.86487 1.87083 1.89377 1.89262 1.96017 1.95921 1.88528 1.86947 1.93287 1.93286 1.91967 1.91969 1.88955 2.14705 1.92745 2.20869 1.92300 1.91434 1.92196 1.91622 1.87199 1.91594 -3.13212 -1.01146 1.03220 0.00367 -3.13713 3.14017 1.04683 -1.04965 -3.13950 -1.00869 1.01268 -1.00866 1.12215 -3.13967 1.01229 -3.14008 -1.11872 -3.14115 1.01131 -1.01009 1.01132 -1.11941 -3.14080 -1.00991 -3.14064 1.12115 3.14125 1.01033 -1.01072 1.01039 -1.12052 -3.14157 -1.01095 3.14132 1.12027 -3.13652 1.01525 -1.00611 -1.00604 -3.13747 1.12436 1.01577 -1.11565 -3.13701 -3.14142 1.01090 -1.01055 -1.01042 -3.14129 1.12045 1.01048 -1.12039 3.14135 -3.13922 1.01422 -1.00902 -1.00834 -3.13809 1.12186 1.01395 -1.11579 -3.13903 3.14053 -1.01220 1.01030 -1.01220 1.11825 3.14075 1.01005 3.14051 -1.12018 -3.13133 -1.00174 1.02025 -1.00150 1.12809 -3.13311 1.02137 -3.13224 -1.11025 3.14009 1.00891 -1.01171 1.00888 -1.12230 3.14026 -1.01203 3.13998 1.11935 -3.13527 1.03091 -1.01683 1.02206 -1.09494 3.14050 -1.00807 -3.12507 1.11037 3.13931 -1.02713 1.02241 -1.01790 1.09885 -3.13480 1.01321 3.12996 -1.10369 -3.12680 1.07802 -1.05040 -1.00327 -3.08163 1.07313 1.03118 -1.04718 3.10758 3.13968 -1.04174 1.03791 1.00866 3.11043 -1.09310 -1.01228 1.08948 -3.11405 -1.02679 -3.13814 1.03471 2.11564 0.00429 -2.10605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000006 0.009580 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.718934e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 16 18 17 48 18 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 47 19 49 50 51 1.4948 1.399 1.4746 0.9904 1.2522 1.5453 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5453 1.1103 1.1102 1.5454 1.1102 1.1102 1.5452 1.1102 1.1102 1.5452 1.1103 1.1103 1.5453 1.11 1.1099 1.5455 1.11 1.11 1.547 1.1099 1.1099 1.5456 1.1105 1.1105 1.5283 1.1071 1.1071 1.5305 1.1074 1.1074 1.106 1.1061 1.1126 1.1126 1.5142 1.1038 1.0993 1.1038 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 17 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 1 1 1 14 14 44 2 2 2 15 15 46 1 1 3 18 18 18 49 49 50 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 48 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 3 19 19 49 50 51 50 51 51 116.0459 109.4446 113.3584 109.2413 109.257 109.2542 109.2731 106.2079 113.3321 109.2601 109.2641 109.2562 109.2659 106.2157 113.3098 109.2462 109.2637 109.2723 109.2803 106.2238 113.3664 109.2548 109.2638 109.2455 109.2574 106.2031 113.2824 109.2581 109.2372 109.314 109.2779 106.2286 113.2806 109.2513 109.2513 109.2941 109.2918 106.2292 113.1834 109.2841 109.3112 109.2742 109.2814 106.2728 113.3124 109.3059 109.3034 109.2274 109.2166 106.2307 112.7474 109.1792 109.1939 109.5563 109.6402 106.3178 112.813 109.1068 109.1062 109.6355 109.6438 106.3251 111.6579 109.8404 109.8976 109.1981 109.2338 106.8912 112.7072 109.9909 109.9989 108.5513 108.5532 106.8516 107.1931 108.5028 108.4402 112.3087 112.2568 108.0163 107.1178 110.7446 110.7442 109.9876 109.9891 108.2616 123.0149 110.4371 126.548 110.1767 109.6801 110.1228 109.7912 107.2555 109.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 18 18 18 16 16 48 48 48 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 1 1 1 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 16 16 16 18 18 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 14 44 45 3 19 15 46 47 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 49 50 51 49 50 -179.521 -58.0169 59.0726 0.2075 -179.7461 179.9217 59.9809 -60.1358 -179.8671 -57.7824 58.033 -57.7808 64.3038 -179.8808 58.0109 -179.9045 -64.0891 -179.9865 57.9336 -57.8836 57.9345 -64.1455 -179.9626 -57.8733 -179.9533 64.2295 179.9661 57.8756 -57.9217 57.8793 -64.2111 -180.0084 -57.935 179.9746 64.1773 -179.6944 58.1822 -57.6325 -57.629 -179.7524 64.4329 58.212 -63.9115 -179.7262 -179.9807 57.9277 -57.8919 -57.885 -179.9767 64.2037 57.9035 -64.1882 179.9923 -179.8694 58.1068 -57.8167 -57.7771 -179.8009 64.2756 58.0915 -63.9323 -179.8558 179.9278 -58.0048 57.8761 -58.0044 64.063 179.9439 57.8616 179.9289 -64.1901 -179.4008 -57.3863 58.4672 -57.3715 64.643 -179.5035 58.5298 -179.4557 -63.6022 179.9172 57.8091 -57.9645 57.806 -64.3021 179.9243 -57.9827 179.9092 64.1356 -179.6382 59.0684 -58.2605 58.5602 -62.7332 179.9378 -57.7579 -179.0513 63.6197 179.863 -58.8564 58.5744 -58.3268 62.9537 -179.6154 58.0477 179.3282 -63.241 -179.1534 61.7668 -60.1805 -57.4882 -176.568 61.4847 59.085 -59.9948 178.0579 179.8892 -59.6868 59.4647 57.7932 178.2172 -62.6312 -58.0035 62.4205 -178.4279 -58.8994 -179.866 59.2135 121.1491 0.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5551775 0.0404886 0.0401836 -9.93362 -9.90171 -9.89290 -9.89024 -9.88553 -9.88348 -9.88265 -9.88119 -9.88080 -9.88062 -9.88015 -9.87986 -9.87974 -9.87943 -1.02163 -0.93809 -0.92624 -0.73961 -0.73177 -0.71986 -0.70434 -0.68806 -0.66862 -0.64376 -0.61498 -0.58369 -0.55196 -0.52722 -0.52052 -0.51661 -0.50916 -0.50689 -0.49805 -0.44828 -0.44654 -0.44007 -0.43133 -0.42553 -0.41501 -0.40360 -0.40296 -0.38828 -0.37996 -0.37771 -0.36916 -0.36568 -0.36045 -0.34934 -0.34772 -0.34459 -0.33135 -0.32376 -0.31830 -0.31651 -0.30631 -0.29995 -0.29608 -0.29290 -0.28568 -0.28561 -0.28134 -0.27877 -0.27782 -0.27341 -0.27035 -0.27017 -0.26386 -0.25158 -0.23911 -0.22330 -0.20874 -0.02934 0.04630 0.06287 0.08459 0.08780 0.08799 0.08953 0.09239 0.10243 0.10734 0.10979 0.11327 0.12652 0.13031 0.13147 0.13249 0.14097 0.14456 0.15382 0.15473 0.15640 0.15725 0.16021 0.17228 0.17276 0.17424 0.17774 0.18105 0.19091 0.19165 0.19309 0.19624 0.19643 0.20083 0.20370 0.20495 0.20602 0.21694 0.21786 0.22275 0.23192 0.23399 0.23610 0.23629 0.24001 0.24138 0.24895 0.25136 0.25710 0.26296 0.26668 0.27381 0.28462 0.28693 0.29262 0.29704 0.30236 0.30355 0.30799 0.30909 0.30995 0.32018 0.32458 0.33324 0.33634 0.34510 0.35127 0.36460 0.37019 0.37299 0.38519 0.39018 0.39323 0.39772 0.40581 0.42388 0.43113 0.43913 0.44489 0.46649 0.47215 0.48109 0.48190 0.50538 0.50699 0.51051 0.51813 0.52666 0.53223 0.53991 0.54251 0.55517 0.55715 0.55811 0.56114 0.58400 0.61070 0.64036 0.66077 0.67016 0.70116 0.70428 0.77245 0.77830 0.81397 0.83748 0.83861 0.85235 0.86805 0.87117 0.88205 0.90122 0.91871 0.93750 0.94720 0.95639 0.95870 0.96280 0.97939 0.98423 0.98989 0.99925 1.00188 1.01048 1.02450 1.03243 1.03848 1.04263 1.04986 1.07278 1.08818 1.09475 1.11433 1.11591 1.12143 1.12408 1.15037 1.15442 1.17223 1.17339 1.18602 1.18924 1.19050 1.19277 1.19441 1.20512 1.23324 1.27013 1.27746 1.29215 1.33393 1.36351 1.39080 1.44135 1.48969 1.53561 1.62915 1.67407 1.71892 22.38568 22.47922 22.50933 22.54379 22.56607 22.58586 22.60596 22.61958 22.63011 22.64979 22.66747 22.68128 22.69011 22.69611 22.70094 22.70114 41.49924 41.51214 41.53180 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 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-0.00049 0.01317 0.00650 0.00192 -0.00285 0.00966 0.01945 -0.00605 0.01293 -0.01516 0.01629 0.00506 0.00750 -0.00691 0.00248 0.01649 -0.00280 0.00244 -0.01170 -0.00526 0.00380 0.03705 -0.00421 0.03565 -0.13138 -0.00470 -0.00587 0.04311 0.13579 0.02904 -0.11633 -0.10289 -0.13541 -0.01529 0.02898 -0.00003 -0.05174 -0.04390 -0.12491 -0.08534 0.27275 0.07798 0.09517 -0.01629 -0.00435 0.03562 -0.02649 0.01621 0.00792 0.02714 0.02222 0.00201 0.00629 0.01153 0.04970 0.00343 -0.00343 -0.00169 0.12142 -0.06011 -1.00345 0.14109 -0.13963 0.67799 -0.07096 0.06886 0.16555 -0.16504 0.00969 -0.01969 -0.09953 -0.05645 -0.02444 -0.01440 0.00133 0.05599 0.00023 -0.03421 0.01804 -0.03554 0.08773 -0.70368 0.06705 0.00834 -0.02773 -0.01988 -0.01752 -0.01048 -0.01317 0.00008 -0.06607 0.02146 0.00187 0.00169 0.00033 0.00041 -0.00094 0.00217 0.00670 0.00248 0.00078 -0.00050 0.00034 -0.00012 0.00000 0.00000 -0.00001 0.00001 -0.00211 0.00131 0.00009 0.00007 0.00000 0.00131 0.00044 0.00001 0.00385 0.00004 0.00015 0.00012 0.00001 0.00007 0.00005 0.00001 0.00002 0.00005 0.00002 0.00003 0.00002 -0.01413 0.00471 0.00001 -0.00092 0.00031 -0.00083 0.00265 0.00596 0.00776 0.00862 0.00930 -0.00989 -0.00976 -0.00346 -0.00826 -0.00064 -0.00716 0.00258 0.02345 -0.00087 -0.03269 0.05629 0.01208 -0.02531 0.03953 -0.02676 -0.04999 0.04450 -0.00596 0.00835 -0.03954 0.01177 0.05484 0.04920 -0.05438 -0.00586 0.09912 0.00355 0.05779 -0.01498 0.00393 0.02317 0.00909 0.00180 0.01185 0.00152 -0.00108 -0.01237 0.00208 0.00313 -0.00180 -0.00049 0.00807 -0.01699 0.01218 -0.05168 -0.00001 0.28454 -0.00045 -0.16493 -0.07867 0.17300 -0.34123 0.02285 -0.12447 0.15794 -0.42378 -0.79429 0.22944 -0.14042 0.30103 -0.06402 0.18921 -0.10797 -0.96297 0.11713 -0.03701 0.26112 0.10465 -0.09833 0.89024 -0.43361 0.16133 -0.03042 1.28568 -0.10945 -0.53814 0.26546 0.24988 -0.34364 0.22904 0.09930 0.19775 0.02571 0.10864 0.18081 0.16317 0.13088 0.11024 -0.02615 0.08648 0.28309 0.15556 -0.12220 -0.06854 -0.34433 -0.01270 -0.32971 -0.23360 -0.29954 -0.07719 -0.08802 0.07265 0.04345 0.01687 -0.03500 -0.01213 0.05021 -0.13887 -0.11167 0.00955 0.04537 -0.06498 -0.15054 0.03514 0.02463 -0.06310 0.17853 0.10329 -0.04099 0.29908 0.00382 -0.19039 0.06092 0.00724 0.06645 0.19343 0.07185 -0.11000 -0.12513 0.11812 -0.05821 0.19215 -0.07981 -0.07367 0.09835 0.04804 0.13080 -0.05214 -0.82371 -0.07371 0.05752 0.02603 0.27111 -0.13965 0.14661 0.17434 0.17010 0.03325 -0.08021 0.00070 -0.18217 -0.06839 -0.02864 -0.25595 -0.93942 -0.69699 0.07157 0.01581 0.02508 0.38668 -0.35732 0.12759 -0.00095 0.14351 0.10589 -0.11076 0.00513 0.17845 0.04857 0.09021 0.03371 0.07987 -0.23106 0.11200 1.83088 -0.27957 0.27129 -1.56816 0.13715 -0.15917 -0.33809 0.19584 -0.04175 0.04874 0.18339 0.08907 -0.01666 0.04060 -0.00531 -0.04629 0.00400 0.02301 -0.02034 0.02386 -0.00986 0.30394 -0.06584 0.01374 0.05300 0.04478 0.03499 0.01915 -0.11118 -0.00050 0.10400 -0.12094 -0.01006 -0.00840 0.00053 -0.00617 0.01221 -0.03173 -0.11248 -0.04712 -0.01859 0.01319 -0.00962 0.00231 -0.00172 0.00028 0.00230 -0.00014 -0.00377 -0.01033 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.4669 3.4395 -0.1203 3.7412 -132.1429 -124.5687 -117.2912 1.8619 -0.0845 0.2697 -7.4753 0.0989 7.3764 1.8619 -0.0845 0.2697 204.7626 -2.9050 -2.1420 -3.2369 423.7650 -15.9488 -29.4614 -2.1060 -0.9167 -1.3534 -29848.6592 -499.4383 -215.6664 560.1952 -7.0276 -40.7931 6.5758 16.8096 3.1678 -5738.7204 -5224.9384 -103.1662 19.8532 8.2940 4.8689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5789715 0.0389975 0.0387192 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= 214 216 217 218 218 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 15931 NPrTT= 78310 LenC2= 10255 LenP2D= 31502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.09D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 210 210 215 216 216 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -852.874335129227 -853.075081205765 -0.200746076538 -853.300428062293 -0.225346856528 -852.163779889381 1.136648172912 -853.300719493784 -1.136939604403 -853.428688709328 -0.127969215544 -853.429227854167 -0.000539144839 -853.429670011299 -0.000442157133 -853.429709312860 -0.000039301561 -853.429991319465 -0.000282006606 -853.429991294965 0.000000024500 -853.429991484888 -0.000000189923 -853.429991523114 -0.000000038226 -853.429991542829 -0.000000019716 -853.429991543592 -0.000000000763 -853.429991543610 -0.000000000017 -853.429991544 16 8.496945498919e+02 -4.537395648771e+03 1.559855034809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.77134864e-01 1.35319192e+00 -4.73329804e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003522612 0.017398544 -0.000591264 0.008834671 -0.019501664 0.000674047 -0.019816561 -0.066389478 0.002259103 -0.000070850 0.006659989 -0.000246837 0.000056243 -0.006790447 0.000247124 0.000004901 -0.006621811 0.000242969 -0.000019528 0.006594347 -0.000241381 -0.000160505 0.006410462 -0.000237123 0.000124511 -0.006722068 0.000247579 -0.000165623 -0.006006986 0.000221701 0.000156840 0.006079678 -0.000224158 -0.000076945 0.004016385 -0.000156711 -0.000348038 -0.005076826 0.000191603 0.000470934 -0.003838263 0.000147411 0.002103830 0.005974401 -0.000220698 0.000986538 0.008008939 -0.000278624 -0.000230839 -0.008543856 0.000309604 0.010900316 0.048274967 -0.001644954 -0.019443608 0.009490888 -0.000347267 -0.000010659 0.000000785 -0.002016991 -0.000010397 0.000089897 0.002005169 0.000002222 -0.000032385 -0.002045267 0.000003560 0.000060872 0.002054423 -0.000000081 -0.000067444 -0.002010307 -0.000000398 0.000023561 0.002022639 -0.000004377 0.000020105 -0.002003405 -0.000003503 0.000109933 0.001989885 -0.000037338 0.000135200 0.001945904 -0.000037712 0.000048659 -0.001961074 0.000024415 0.000070003 0.002049302 0.000023678 -0.000020699 -0.002041379 -0.000069442 -0.000246876 -0.001849989 -0.000070221 -0.000167221 0.001875114 0.000049418 0.000301881 0.001851431 0.000050165 0.000221654 -0.001878904 0.000366638 0.000109352 -0.001480534 0.000368595 0.000166190 0.001462747 -0.000395092 0.000202013 0.001793670 -0.000397242 0.000124130 -0.001797209 -0.000373402 -0.002950964 -0.000682639 -0.000383188 -0.002935580 0.000886053 0.000676839 0.003369049 0.001114736 0.000689387 0.003321737 -0.001348163 0.003378575 -0.003344624 0.000282942 0.003372914 -0.003346848 -0.000056826 -0.006736165 0.005592903 -0.003197260 -0.006742669 0.005800317 0.002810880 0.014131794 0.005606604 -0.000219715 0.002395200 0.000055816 0.001615916 0.000485505 -0.001660958 0.000064181 0.002424082 -0.000074267 -0.001587452 0.066389478 0.007947026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.441494100887 -853.441500873242 -0.000006772355 -853.441500871164 0.000000002078 -853.441500880917 -0.000000009753 -853.441500885664 -0.000000004747 -853.441500886262 -0.000000000598 -853.441500886286 -0.000000000024 -853.441500886 7 8.489541896700e+02 -4.500191015388e+03 1.541641932391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916113. IVT= 215248 IEndB= 215248 NGot= 939524096 MDV= 414898544 LenX= 414898544 LenY= 414833587 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799304 -18.755897 -18.751851 -10.025837 -9.949791 -9.937732 -9.905822 -9.897789 -9.896110 -9.890568 -9.888975 -9.887619 -9.886070 -9.885393 -9.884949 -9.884734 -9.884538 -9.884496 -9.884233 -1.000964 -0.923867 -0.916038 -0.736989 -0.729087 -0.717443 -0.701608 -0.686024 -0.668796 -0.644412 -0.615531 -0.584568 -0.553857 -0.528788 -0.519896 -0.514519 -0.508255 -0.507259 -0.499892 -0.445144 -0.442711 -0.433194 -0.430399 -0.423992 -0.413242 -0.402918 -0.401670 -0.387814 -0.377780 -0.375571 -0.369575 -0.364796 -0.360310 -0.353416 -0.349164 -0.342065 -0.330972 -0.322455 -0.322062 -0.317894 -0.304941 -0.302953 -0.295548 -0.289933 -0.289692 -0.285171 -0.280967 -0.280893 -0.275584 -0.275322 -0.271725 -0.270541 -0.268914 -0.251856 -0.250564 -0.221895 -0.211046 -0.040963 0.041448 0.052183 0.082532 0.083880 0.085314 0.086580 0.088779 0.098534 0.106020 0.110514 0.113513 0.124598 0.128096 0.132400 0.133679 0.135944 0.142673 0.149719 0.152381 0.153985 0.157123 0.157302 0.161087 0.170208 0.170456 0.173844 0.178646 0.179368 0.184037 0.189697 0.191037 0.192506 0.194596 0.199279 0.200009 0.200507 0.206921 0.208528 0.213412 0.224507 0.226128 0.226737 0.230385 0.235374 0.240756 0.245079 0.247285 0.249186 0.256057 0.261062 0.268840 0.280539 0.281346 0.285420 0.290893 0.300259 0.301749 0.306288 0.307526 0.309296 0.316276 0.319975 0.327090 0.329183 0.340175 0.345382 0.359225 0.362797 0.366216 0.377769 0.381965 0.387353 0.390020 0.397180 0.414298 0.426462 0.429575 0.441745 0.454111 0.465113 0.470238 0.474500 0.493982 0.495030 0.496305 0.503916 0.505683 0.511598 0.521804 0.534445 0.540923 0.555001 0.558660 0.559519 0.575695 0.609525 0.637024 0.652269 0.664386 0.694984 0.710828 0.767062 0.775343 0.814521 0.832773 0.835917 0.846448 0.859918 0.868182 0.872478 0.893663 0.914999 0.922824 0.938325 0.950664 0.955160 0.962979 0.972998 0.978916 0.990530 0.992086 0.995268 1.005106 1.017770 1.026879 1.034985 1.035877 1.048405 1.066022 1.082526 1.096820 1.103243 1.103840 1.112062 1.115292 1.138408 1.151405 1.153907 1.157451 1.169909 1.173447 1.177505 1.181730 1.183262 1.191291 1.217929 1.238062 1.259839 1.277516 1.320151 1.354974 1.382934 1.445113 1.510126 1.573326 1.630795 1.660201 1.707606 22.371138 22.471622 22.501374 22.536937 22.560768 22.582055 22.602792 22.610272 22.626189 22.645188 22.660638 22.672512 22.682392 22.690842 22.694143 22.694974 41.488849 41.504718 41.523184 29.115975 29.117353 29.119242 15.958338 15.958951 15.960309 15.954932 15.957165 15.958250 15.958112 15.958408 15.958095 15.958107 15.958209 15.958175 15.958137 15.958124 15.957284 15.957822 2.487609 2.817320 2.549991 1.350911 1.341569 1.381392 1.425222 1.446825 1.447185 1.484440 1.528550 1.565936 1.575395 1.437358 1.285302 1.164132 1.246843 1.304285 1.715745 1.637038 0.974641 1.572265 0.832390 0.902983 0.960374 1.866286 0.977636 0.963746 1.147882 1.286782 1.007063 1.239861 1.346112 1.363245 1.081333 1.274426 1.241880 1.553370 1.301743 1.304140 1.450084 1.189513 1.839573 1.283906 1.155263 1.586419 1.149036 1.123968 1.170946 1.045942 1.030189 1.001670 1.895504 2.252477 1.628312 2.432552 2.169548 2.263719 1.419551 2.038564 0.897618 1.174970 1.048342 1.038235 0.976620 1.229144 1.162375 1.108497 1.164017 1.120778 1.211797 1.124984 1.207162 1.253480 1.238462 1.266525 0.960996 1.150761 1.116051 1.268296 1.432234 1.342006 1.164722 1.080983 1.231757 1.472452 1.419159 1.142581 1.048400 1.305783 1.207326 1.350707 1.112464 1.115227 1.725173 1.345623 1.628368 1.400107 1.634588 1.560845 1.532536 1.348124 1.496813 1.570928 1.501637 1.356743 1.349999 1.369076 1.392593 1.106785 1.518713 1.515577 2.099175 1.057963 1.041255 1.086180 1.034373 1.012094 1.672334 1.288793 1.603197 1.641012 1.839268 1.389423 1.859990 1.792757 1.751282 1.446379 2.437925 1.639934 1.650015 1.785372 1.456785 2.302708 2.480300 2.299610 1.404157 2.230343 2.437382 2.165725 2.478370 2.693720 1.290363 3.010063 2.698999 2.956784 2.655464 1.147787 2.353058 1.130507 1.060174 1.784892 2.196039 2.094501 2.053647 2.527884 2.412687 2.701472 2.072274 2.297293 2.637789 2.272197 3.041768 2.738978 2.877942 2.895626 2.994110 2.961090 3.131412 3.102122 2.869249 3.045779 3.113804 3.076938 2.362631 3.035733 3.110845 3.086779 2.391635 2.894008 3.104718 2.852410 3.075224 2.851220 2.436463 2.517989 2.679461 2.511856 2.673222 2.635979 2.705668 2.614981 2.552147 2.738985 2.545772 2.598484 2.574388 2.565580 2.561544 2.594707 2.553090 2.548985 2.656208 2.730899 2.855215 2.825373 2.777820 2.821655 2.877341 2.850032 2.861107 2.882356 2.892633 5.099907 4.523895 5.082112 57.405213 57.414074 57.411890 57.412760 57.413237 57.412382 57.406453 57.391990 57.404774 57.398747 57.390041 57.381542 57.376885 57.374027 57.373769 57.371291 105.852083 105.849676 105.845225 8.489541896700D+02 PT2365S Fri Feb 9 14:17:11 2018 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85931 0.95072 0.87766 0.99518 1.18663 1.25756 0.13541 0.38263 0.46507 1.13232 0.85952 0.94381 0.90479 0.96947 1.12402 1.36099 0.18998 0.42192 0.53730 1.13245 0.85924 0.97371 0.83489 1.31204 1.08784 1.01248 0.43324 0.20318 0.37300 1.17429 0.81419 0.72380 0.61217 0.86732 0.87938 0.91458 0.05104 0.14116 0.21795 1.17429 0.81419 0.72383 0.61178 0.86768 0.87928 0.91422 0.05117 0.14186 0.21741 1.17429 0.81420 0.72383 0.61210 0.86746 0.87936 0.91454 0.05110 0.14138 0.21757 1.17429 0.81420 0.72388 0.61197 0.86730 0.87937 0.91463 0.05090 0.14091 0.21807 1.17429 0.81420 0.72368 0.61292 0.86693 0.87953 0.91507 0.04989 0.14085 0.21671 1.17429 0.81420 0.72381 0.61177 0.86774 0.87928 0.91420 0.04998 0.14224 0.21534 1.17429 0.81420 0.72404 0.61293 0.86573 0.87937 0.91626 0.04729 0.13900 0.21701 1.17429 0.81420 0.72437 0.61130 0.86564 0.87920 0.91611 0.04525 0.13785 0.21712 1.17428 0.81423 0.72276 0.61477 0.86480 0.88233 0.91755 0.05797 0.13808 0.20742 1.17428 0.81423 0.72302 0.61306 0.86742 0.88162 0.91510 0.05975 0.14263 0.19879 1.17426 0.81419 0.72448 0.61501 0.86073 0.88235 0.92950 0.05553 0.13108 0.20584 1.17428 0.81421 0.72623 0.60314 0.85913 0.87988 0.92938 0.04034 0.12922 0.21186 1.17442 0.81412 0.74979 0.61674 0.76803 0.84425 0.97445 0.03125 0.08605 0.24434 1.17442 0.81420 0.74689 0.60728 0.79072 0.84390 0.95221 0.07056 0.11732 0.24300 1.17457 0.81404 0.81275 0.18211 0.84049 0.90418 0.73171 0.05569 0.05770 0.15121 1.17414 0.81431 0.72624 0.70809 0.91445 0.90633 0.93850 0.18945 0.18329 0.21722 0.51545 0.28552 0.51545 0.28552 0.51553 0.28607 0.51554 0.28606 0.51547 0.28566 0.51547 0.28565 0.51541 0.28555 0.51541 0.28556 0.51529 0.28531 0.51529 0.28531 0.51546 0.28696 0.51546 0.28696 0.51512 0.28439 0.51512 0.28439 0.51503 0.28517 0.51503 0.28517 0.51455 0.28547 0.51455 0.28547 0.51511 0.29030 0.51511 0.29032 0.51176 0.27374 0.51176 0.27373 0.51130 0.27268 0.51130 0.27269 0.51471 0.25461 0.51469 0.25461 0.52020 0.28774 0.52019 0.28772 0.49982 0.16259 0.50415 0.24579 0.50570 0.25382 0.50416 0.24577 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.242554 -0.444115 -0.222058 -0.395880 -0.395703 -0.395809 -0.395513 -0.394070 -0.392834 -0.390120 -0.385331 -0.394190 -0.389888 -0.392977 -0.367676 -0.303440 -0.360493 0.275541 -0.772016 0.199032 0.199036 0.198398 0.198407 0.198877 0.198880 0.199039 0.199031 0.199399 0.199405 0.197580 0.197585 0.200495 0.200489 0.199795 0.199796 0.199979 0.199975 0.194584 0.194567 0.214500 0.214508 0.216022 0.216008 0.230682 0.230701 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0.20692 0.20853 0.21341 0.22451 0.22613 0.22674 0.23039 0.23537 0.24076 0.24508 0.24729 0.24919 0.25606 0.26106 0.26884 0.28054 0.28135 0.28542 0.29089 0.30026 0.30175 0.30629 0.30753 0.30930 0.31628 0.31998 0.32709 0.32918 0.34017 0.34538 0.35922 0.36280 0.36622 0.37777 0.38197 0.38735 0.39002 0.39718 0.41430 0.42646 0.42958 0.44175 0.45411 0.46511 0.47024 0.47450 0.49398 0.49503 0.49631 0.50392 0.50568 0.51160 0.52180 0.53444 0.54092 0.55500 0.55866 0.55952 0.57570 0.60953 0.63702 0.65227 0.66439 0.69498 0.71083 0.76706 0.77534 0.81452 0.83277 0.83592 0.84645 0.85992 0.86818 0.87248 0.89366 0.91500 0.92282 0.93833 0.95066 0.95516 0.96298 0.97300 0.97892 0.99053 0.99209 0.99527 1.00511 1.01777 1.02688 1.03499 1.03588 1.04840 1.06602 1.08253 1.09682 1.10324 1.10384 1.11206 1.11529 1.13841 1.15141 1.15391 1.15745 1.16991 1.17345 1.17751 1.18173 1.18326 1.19129 1.21793 1.23806 1.25984 1.27752 1.32015 1.35497 1.38293 1.44511 1.51013 1.57333 1.63080 1.66020 1.70761 22.37114 22.47162 22.50137 22.53694 22.56077 22.58205 22.60279 22.61027 22.62619 22.64519 22.66064 22.67251 22.68239 22.69084 22.69414 22.69497 41.48885 41.50472 41.52318 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 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85927 0.95348 0.89199 0.97754 1.17834 1.25525 0.15019 0.39283 0.46530 1.13238 0.85948 0.94613 0.91814 0.95755 1.11271 1.35945 0.20267 0.42646 0.53768 1.13254 0.85917 0.97685 0.85789 1.30953 1.05683 1.00810 0.44658 0.21877 0.38465 1.17431 0.81421 0.72339 0.61950 0.85896 0.87766 0.91452 0.04967 0.14282 0.21120 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-6.3919125,-0.0817725,6.473685,1.5481145,0.5170086,0.2562772 C01 [X(C16H32O3)] 0.5548995 1.4002331 -0.0624329 @ 0.000060256 0.000037072 -0.000006168 -0.000026863 -0.000028847 -0.000000314 0.000011486 0.000008791 -0.000028416 0.000000737 -0.000003211 -0.000001197 0.000000164 0.000003583 0.000003150 -0.000000635 0.000002247 0.000002976 0.000002121 -0.000003867 -0.000001380 0.000001476 -0.000001250 -0.000001473 0.000001223 0.000003162 0.000003330 -0.000000216 -0.000000271 0.000002432 0.000002934 -0.000003502 -0.000001584 -0.000029623 0.000023946 -0.000003033 0.000025335 -0.000019415 0.000003813 0.000050599 -0.000023227 0.000003686 -0.000035606 0.000013060 -0.000001476 -0.000039506 -0.000006921 0.000010641 0.000013245 0.000013708 0.000002814 -0.000062906 -0.000043836 0.000024245 -0.000002361 0.000013918 0.000015276 -0.000000072 0.000004948 -0.000007896 0.000000100 -0.000004231 -0.000007274 0.000000140 0.000005390 0.000005068 -0.000000216 -0.000006081 0.000006532 0.000000610 0.000005178 0.000004491 -0.000000507 -0.000006126 0.000006174 0.000000398 0.000005169 -0.000007390 -0.000000263 -0.000004304 -0.000006679 0.000000423 -0.000004255 -0.000007518 -0.000000878 0.000004758 -0.000008392 0.000000032 -0.000005404 0.000007324 -0.000000088 0.000005743 0.000005163 0.000001425 0.000005452 0.000004158 -0.000000573 -0.000005765 0.000005733 -0.000001466 -0.000005428 -0.000005642 -0.000000497 0.000004243 -0.000007031 0.000002988 -0.000000290 -0.000007095 0.000004108 -0.000008841 -0.000008891 -0.000001177 -0.000000678 0.000008268 -0.000001371 0.000009582 0.000005250 -0.000003180 0.000010229 0.000001308 -0.000008508 -0.000000897 0.000008527 0.000003423 -0.000008101 -0.000001215 0.000004379 0.000002361 -0.000010390 0.000003710 -0.000009724 -0.000014085 0.000005200 0.000006656 -0.000010258 0.000002883 0.000007996 0.000006532 0.000002924 -0.000003498 0.000008250 0.000008229 0.000021577 -0.000000240 0.000010281 -0.000005259 0.000003797 -0.000001906 0.000000706 0.000002429 -0.000002411 -0.000006246 -0.000006329 240.16939999999988 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251170 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C16H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2652.inp" -scrdir="/scratch/" chk=000251170-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 000251170 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000062 0.000015 0.106004 0.024004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.887551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.1533868853 254 584 254 76 76 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 51 51 51 1.00e+00 60 F C16H32O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18,2,3,1/CRV:16.3,18.1/rA:51OOO1CCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s2s15;s1s3;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5789715 0.0389975 0.0387192 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= 15931 NPrTT= 78310 LenC2= 10255 LenP2D= 31502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.09D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 210 210 215 216 216 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -852.902617630737 -853.090605769069 -0.187988138332 -853.246422225793 -0.155816456724 -851.949722470657 1.296699755135 -853.302865413385 -1.353142942728 -853.434949924526 -0.132084511141 -853.439976628767 -0.005026704241 -853.440949656635 -0.000973027868 -853.441061726889 -0.000112070254 -853.441066310243 -0.000004583354 -853.441503587985 -0.000437277742 -853.441503549469 0.000000038516 -853.441503673534 -0.000000124065 -853.441503723043 -0.000000049509 -853.441503728971 -0.000000005928 -853.441503729052 -0.000000000081 -853.441503729043 0.000000000009 -853.441503729 17 8.489541824320e+02 -4.500190978684e+03 1.541641905638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916545. IVT= 215680 IEndB= 215680 NGot= 939524096 MDV= 414898112 LenX= 414898112 LenY= 414833155 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532715824. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.71D+02 3.90D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.75D+01 1.79D+00. 153 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.67D-02 3.27D-02. 152 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.19D-05 5.44D-04. 59 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.15D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.79D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.005 0.059 162.241 -0.084 0.058 140.777 293.096 7.821 291.577 0.066 0.614 247.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2924.100S Fri Feb 9 14:29:29 2018 -18.79930 -18.75590 -18.75185 -10.02584 -9.94979 -9.93773 -9.90582 -9.89779 -9.89611 -9.89057 -9.88898 -9.88762 -9.88607 -9.88539 -9.88495 -9.88473 -9.88454 -9.88450 -9.88423 -1.00096 -0.92387 -0.91604 -0.73699 -0.72909 -0.71744 -0.70161 -0.68602 -0.66880 -0.64441 -0.61553 -0.58457 -0.55386 -0.52879 -0.51990 -0.51452 -0.50826 -0.50726 -0.49989 -0.44514 -0.44271 -0.43319 -0.43040 -0.42399 -0.41324 -0.40292 -0.40167 -0.38781 -0.37778 -0.37557 -0.36958 -0.36480 -0.36031 -0.35342 -0.34916 -0.34207 -0.33097 -0.32245 -0.32206 -0.31789 -0.30494 -0.30295 -0.29555 -0.28993 -0.28969 -0.28517 -0.28097 -0.28089 -0.27558 -0.27532 -0.27173 -0.27054 -0.26891 -0.25186 -0.25056 -0.22189 -0.21105 -0.04096 0.04145 0.05218 0.08253 0.08388 0.08531 0.08658 0.08878 0.09853 0.10602 0.11051 0.11351 0.12460 0.12810 0.13240 0.13368 0.13594 0.14267 0.14972 0.15238 0.15398 0.15712 0.15730 0.16109 0.17021 0.17046 0.17384 0.17865 0.17937 0.18404 0.18970 0.19104 0.19251 0.19460 0.19928 0.20001 0.20051 0.20692 0.20853 0.21341 0.22451 0.22613 0.22674 0.23039 0.23537 0.24076 0.24508 0.24729 0.24919 0.25606 0.26106 0.26884 0.28054 0.28135 0.28542 0.29089 0.30026 0.30175 0.30629 0.30753 0.30930 0.31628 0.31998 0.32709 0.32918 0.34018 0.34538 0.35923 0.36280 0.36622 0.37777 0.38197 0.38735 0.39002 0.39718 0.41430 0.42646 0.42958 0.44175 0.45411 0.46511 0.47024 0.47450 0.49398 0.49503 0.49631 0.50392 0.50568 0.51160 0.52180 0.53445 0.54092 0.55500 0.55866 0.55952 0.57570 0.60952 0.63702 0.65227 0.66439 0.69498 0.71083 0.76706 0.77534 0.81452 0.83277 0.83592 0.84645 0.85992 0.86818 0.87248 0.89366 0.91500 0.92283 0.93832 0.95066 0.95516 0.96298 0.97300 0.97891 0.99053 0.99209 0.99527 1.00511 1.01777 1.02688 1.03499 1.03588 1.04840 1.06602 1.08253 1.09682 1.10324 1.10384 1.11206 1.11529 1.13841 1.15141 1.15391 1.15745 1.16991 1.17345 1.17750 1.18173 1.18326 1.19129 1.21793 1.23806 1.25984 1.27752 1.32015 1.35497 1.38293 1.44511 1.51013 1.57333 1.63080 1.66020 1.70761 22.37114 22.47162 22.50137 22.53694 22.56077 22.58205 22.60279 22.61027 22.62619 22.64519 22.66064 22.67251 22.68239 22.69084 22.69414 22.69497 41.48885 41.50472 41.52318 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256627 -0.452643 -0.250926 -0.386246 -0.386070 -0.385915 -0.385470 -0.384443 -0.383081 -0.381131 -0.375742 -0.380857 -0.377725 -0.393771 -0.365361 -0.282280 -0.342446 0.285909 -0.751793 0.194189 0.194372 0.193481 0.193660 0.193952 0.194249 0.194128 0.194235 0.194695 0.194416 0.192479 0.192373 0.195498 0.195980 0.194925 0.194883 0.195449 0.195625 0.189100 0.188953 0.212495 0.212438 0.213714 0.213623 0.228222 0.227441 0.186942 0.186941 0.340170 0.246791 0.244488 0.246715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.256627 -0.112474 -0.250926 0.002314 0.001071 0.002287 0.002893 0.004669 0.001770 0.010346 0.014066 0.010217 0.000328 0.031163 0.061976 0.173383 0.031436 0.285909 -0.013800 0.00000 -5.52805886e-01 -1.40246204e+00 6.63790010e-04 2.62005373e+02 5.91477821e-02 1.62241413e+02 -8.44851228e-02 5.76368338e-02 1.40777452e+02 -30.2348 -2.4417 -0.0022 0.0012 0.0014 5.4154 12.4114 14.8531 19.5602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.6851 12.6343 14.8570 25.4395 39.8226 42.2430 45.3854 65.5718 70.8997 81.3123 90.1779 98.8734 115.5896 117.0278 125.4156 130.9964 140.5641 147.7739 160.0373 162.5527 188.2363 190.7701 230.8088 252.3487 271.9571 316.4925 337.8768 388.0340 417.0349 453.1735 472.7152 501.8593 510.2761 566.0608 614.0849 723.0327 724.5461 729.4035 738.8973 753.6026 773.3798 799.1569 832.1278 832.9126 873.6202 918.5621 934.3126 957.8342 963.5633 974.2726 984.3935 998.1866 1003.6204 1004.4808 1018.6242 1032.6689 1035.8420 1041.1426 1051.9010 1061.5808 1074.7958 1080.1710 1082.4247 1083.1220 1086.3431 1112.0457 1149.5005 1150.9037 1188.1478 1191.9596 1207.4699 1207.8307 1211.7487 1229.6014 1231.9428 1250.8413 1251.9760 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