Gaussian 09 GINC-KIMIK2031 CBGUSER 000212506 EM64L-G09RevD.01 18-Nov-2017 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 374.28639999999973 0 1 AuxInfo=1/0/N:11,10,30,22,28,29,17,18,26,27,14,15,23,24,20,21,12,6,25,19,16,9,13,7,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:53O1O1NNNC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s5;s2s12;s9;s9;s13;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s25;s25;s26;s27;s28s29;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s17;s18;s20;s21;s23;s24;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20159.inp" -scrdir="/scratch/" chk=000212506.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 000212506 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 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 8 13 4 6 10 8 9 7 12 31 7 11 8 14 15 32 33 34 35 36 37 13 38 39 16 17 40 18 41 20 21 22 42 22 43 23 24 25 23 44 24 45 48 46 47 26 27 28 49 29 50 30 51 30 52 53 1.2121 1.214 1.442 1.4568 1.4948 1.4452 1.4428 1.4189 1.4834 1.0332 1.3724 1.4756 1.489 1.4085 1.4054 1.1022 1.1017 1.1047 1.1038 1.102 1.101 1.5281 1.1171 1.121 1.488 1.3948 1.0926 1.3967 1.0894 1.4025 1.4045 1.3995 1.0899 1.3979 1.0896 1.4044 1.4049 1.4804 1.3952 1.0989 1.3945 1.0926 1.0876 1.0899 1.0893 1.4038 1.4039 1.3972 1.089 1.3972 1.0894 1.3987 1.0889 1.3987 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 8 7 7 12 3 3 7 5 5 6 1 1 4 4 4 14 3 3 3 32 32 33 6 6 6 35 35 36 5 5 5 13 13 38 2 2 12 9 9 17 9 9 18 13 13 20 14 14 22 15 15 22 23 23 24 16 16 23 16 16 24 17 17 18 19 19 20 19 19 21 19 19 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 10 10 8 9 9 12 31 31 7 11 11 6 8 8 4 7 7 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 12 16 16 17 40 40 18 41 41 20 21 21 22 42 42 22 43 43 24 25 25 23 44 44 24 45 45 18 48 48 20 46 46 21 47 47 26 27 27 28 49 49 29 50 50 30 51 51 30 52 52 29 53 53 104.8268 111.5844 114.5266 109.9442 118.2602 123.5686 115.0486 111.03 109.8817 110.7112 120.2921 128.8757 127.304 123.6277 108.5972 123.4949 131.8108 104.6932 117.2514 122.0296 120.7024 108.1612 114.1292 109.6972 109.0969 107.8338 107.7519 111.2141 111.4071 112.6649 107.1425 106.3219 107.7852 113.3171 107.404 109.9918 108.6252 112.1629 104.8692 120.0505 122.6695 117.2587 119.131 120.2353 120.6243 119.137 120.6989 120.1529 121.4447 118.7062 119.8297 120.5872 119.4831 119.9298 120.5963 119.4776 119.9245 119.7965 120.1171 120.086 120.036 120.2577 119.7006 120.1882 119.4364 120.3743 119.8334 120.0432 120.1221 120.1587 119.9621 119.8788 119.977 119.8981 120.119 120.1189 120.0787 119.8025 119.9494 119.9294 120.1199 119.9475 119.9151 120.1361 120.1845 119.8436 119.9719 120.1868 119.8324 119.9808 119.9288 120.0369 120.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 8 8 12 12 31 31 7 7 7 31 31 31 3 3 11 11 3 3 3 7 7 7 5 5 6 6 4 4 15 15 4 4 14 14 5 5 38 38 39 39 2 2 12 12 9 9 40 40 9 9 41 41 13 13 21 21 13 13 20 20 14 14 42 42 15 15 43 43 24 24 25 25 23 23 25 25 23 23 24 24 16 16 44 44 16 16 45 45 19 19 27 27 19 19 26 26 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 4 4 4 4 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 9 8 9 7 11 7 11 32 33 34 32 33 34 1 7 1 7 14 15 14 15 6 8 6 8 13 38 39 13 38 39 5 8 5 8 35 36 37 35 36 37 1 4 1 4 17 40 17 40 18 41 18 41 2 16 2 16 2 16 20 21 20 21 22 42 22 42 22 43 22 43 23 44 23 44 24 45 24 45 18 48 18 48 17 48 17 48 20 46 20 46 21 47 21 47 26 27 26 27 19 46 19 46 19 47 19 47 28 49 28 49 29 50 29 50 30 51 30 51 30 52 30 52 29 53 29 53 28 53 28 53 -11.4266 -161.067 -135.9344 74.4252 8.9468 -174.709 131.5671 -52.0887 -173.1566 65.2276 -55.7837 67.9617 -53.6541 -174.6655 -170.7202 9.6147 -23.0158 157.3191 -166.46 12.0666 48.3048 -133.1686 -153.0269 35.7659 -27.4462 161.3466 78.1001 -161.9283 -48.3372 -48.0728 71.8988 -174.5101 -175.4518 -3.1695 8.6036 -179.1141 -140.6271 99.9155 -21.3666 34.9791 -84.4783 154.2397 -10.897 168.7283 176.4738 -3.9009 177.6106 -3.5029 -0.9366 177.9499 -177.2051 4.0089 1.2715 -177.5145 32.3556 -149.2808 -86.9176 91.4461 157.635 -24.0014 -145.7058 32.6891 35.9768 -145.6282 -0.0725 179.9043 -178.9545 1.0222 -0.6032 179.8601 178.1895 -1.3472 179.1891 0.0563 0.8118 -178.3209 -179.8339 -0.2233 -1.4124 178.1982 0.7317 -179.6842 -179.2449 0.3392 -0.3886 -179.9724 179.146 -0.4378 -0.581 179.6596 179.6673 -0.0921 -0.0176 -179.1315 179.7342 0.6203 -123.3269 56.6771 56.9221 -123.0739 0.1814 179.941 179.319 -0.9214 1.0136 -179.8745 -178.5933 0.5186 179.8848 0.3074 -0.1192 -179.6966 179.8841 0.2942 -0.1119 -179.7018 0.2338 -179.7673 179.8104 -0.1907 0.2294 -179.7812 179.8184 -0.1923 -0.1169 179.8873 179.8842 -0.1116 -0.1154 179.8804 179.8952 -0.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 291 318 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= 25651 NPrTT= 132027 LenC2= 19885 LenP2D= 59605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.53D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00225 0.00359 0.00425 0.00579 0.00693 0.00877 0.01057 0.01115 0.01212 0.01447 0.01571 0.01635 0.01721 0.01748 0.01783 0.01818 0.01926 0.02022 0.02033 0.02057 0.02065 0.02079 0.02084 0.02089 0.02097 0.02104 0.02106 0.02108 0.02110 0.02111 0.02115 0.02116 0.02119 0.02124 0.02126 0.02132 0.02142 0.02148 0.02266 0.02537 0.03141 0.03523 0.04184 0.05598 0.06452 0.07078 0.07154 0.07495 0.07548 0.09690 0.13137 0.14956 0.15747 0.15868 0.15926 0.15968 0.15983 0.15995 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16003 0.16016 0.16025 0.16061 0.16068 0.16097 0.16195 0.16379 0.16710 0.21161 0.21931 0.21987 0.22003 0.22011 0.22062 0.22274 0.22832 0.23230 0.23370 0.23611 0.23827 0.24215 0.24326 0.24616 0.25015 0.25062 0.25267 0.25282 0.26731 0.27941 0.29266 0.31320 0.31715 0.31797 0.32831 0.32996 0.33255 0.33284 0.33441 0.33481 0.33488 0.33567 0.33786 0.34505 0.34523 0.34785 0.34808 0.34824 0.34864 0.34880 0.34896 0.34928 0.34935 0.34944 0.35004 0.35015 0.35099 0.35234 0.35513 0.36349 0.37394 0.38003 0.38646 0.39658 0.40328 0.41509 0.41632 0.41775 0.41879 0.42112 0.42574 0.42770 0.44917 0.45056 0.45206 0.45291 0.45398 0.45460 0.45813 0.45919 0.45956 0.46194 0.46406 0.47431 0.48754 0.55959 0.77770 0.97620 RFO step: Lambda=-1.06708856D-07. 1 2 3 0.00200172 0.00000250 0.00000000 0.00000165 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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0.00001 0.00008 0.00005 0.00012 0.00005 0.00012 0.00001 0.00008 0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00003 -0.00005 -0.00011 -0.00005 -0.00012 0.00011 0.00008 0.00011 0.00008 -0.00010 -0.00036 -0.00010 -0.00036 -0.00002 0.00004 -0.00010 -0.00004 -0.00009 -0.00006 -0.00016 -0.00014 -0.00025 -0.00031 -0.00001 -0.00006 0.00028 0.00019 0.00003 -0.00005 -0.00002 0.00003 0.00003 0.00008 -0.00003 -0.00004 0.00006 0.00005 0.00003 0.00007 -0.00002 0.00002 0.00000 -0.00005 0.00000 -0.00004 2.40763 2.40374 2.71255 2.70259 2.81867 2.70278 2.69327 2.62060 2.74659 1.93479 2.62617 2.83389 2.78867 2.68322 2.68399 2.08148 2.09573 2.08052 2.08791 2.09437 2.08841 2.88945 2.09384 2.10522 2.81691 2.66541 2.06332 2.66604 2.06862 2.68784 2.68680 2.67358 2.07060 2.67245 2.07090 2.69150 2.69314 2.81481 2.65696 2.06962 2.65336 2.06933 2.06982 2.06963 2.07007 2.68943 2.68953 2.66564 2.07066 2.66568 2.07085 2.67289 2.07052 2.67289 2.07046 2.07019 1.84244 1.98494 2.05236 1.93176 2.09869 2.21289 2.16200 2.12105 1.99875 1.92812 2.10538 2.24967 2.23752 2.15345 1.89221 2.18202 2.27021 1.82979 2.08579 2.10131 2.09605 1.88543 1.94974 1.91531 1.91056 1.89509 1.90687 1.91452 1.97548 1.94086 1.87168 1.87607 1.88132 1.90709 1.94151 1.95904 1.93232 1.88500 1.83755 2.08523 2.12545 2.07243 2.08355 2.08459 2.11479 2.08992 2.08418 2.10844 2.13967 2.07426 2.06925 2.11024 2.07880 2.09412 2.10362 2.08316 2.09629 2.05685 2.11238 2.11396 2.10316 2.10376 2.07615 2.10755 2.06141 2.11417 2.08279 2.10046 2.09991 2.11626 2.08543 2.08093 2.11329 2.08559 2.08383 2.11012 2.11131 2.06176 2.11106 2.08797 2.08360 2.11114 2.08811 2.08341 2.09916 2.08918 2.09480 2.09904 2.08912 2.09499 2.08420 2.09948 2.09950 -0.02178 -2.88358 -2.29704 1.12434 0.02946 -3.11740 2.26504 -0.88182 -3.11390 1.06699 -1.05066 1.00359 -1.09869 3.06684 -3.08743 0.00663 -0.24831 2.84575 -2.78760 0.36281 0.68247 -2.45030 -2.76877 0.36856 0.31328 -2.83257 -3.09908 -0.96038 1.09351 0.09829 2.23699 -1.99230 3.11175 -0.02609 -0.02401 3.12133 -2.73850 1.45520 -0.66562 0.39675 -1.69274 2.46963 -0.03559 -3.12631 3.10247 0.01175 -3.13657 -0.01906 -0.00376 3.11374 -3.13320 0.04657 0.01726 -3.08615 -0.04514 3.10934 -2.18933 0.96515 2.09048 -1.03821 3.11125 -0.03179 -0.04355 3.09659 -0.01277 3.13557 -3.12984 0.01850 -0.01445 -3.13970 3.08843 -0.03683 3.13920 -0.01866 -0.00095 3.12438 -3.13789 -0.00709 0.00230 3.13311 0.01561 -3.13301 -3.13279 0.00178 -0.00185 -3.13642 3.12328 -0.01128 0.00175 -3.10349 3.14149 0.03626 -0.00038 -3.10866 -3.14012 0.03479 -2.58313 0.55823 0.55655 -2.58528 -0.00109 3.10424 -3.12667 -0.02135 -0.00165 3.10665 -3.13212 -0.02382 3.14084 0.03497 -0.00052 -3.10640 3.14141 0.03468 -0.00041 -3.10715 0.00104 -3.13045 3.10700 -0.02449 0.00083 -3.13108 3.10766 -0.02425 -0.00060 3.14118 3.13085 -0.01055 -0.00032 3.14108 3.13156 -0.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.008188 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545425e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 8 13 4 6 10 8 9 7 12 31 7 11 8 14 15 32 33 34 35 36 37 13 38 39 16 17 40 18 41 20 21 22 42 22 43 23 24 25 23 44 24 45 48 46 47 26 27 28 49 29 50 30 51 30 52 53 1.2741 1.272 1.4354 1.4301 1.4915 1.4302 1.4252 1.3869 1.4535 1.0238 1.3897 1.4996 1.4757 1.4199 1.4203 1.1015 1.109 1.101 1.1048 1.1083 1.1052 1.529 1.108 1.114 1.4907 1.4105 1.0919 1.4108 1.0947 1.4223 1.4218 1.4148 1.0957 1.4142 1.0959 1.4243 1.4252 1.4896 1.406 1.0952 1.4041 1.095 1.0953 1.0952 1.0954 1.4232 1.4232 1.4106 1.0957 1.4106 1.0958 1.4144 1.0957 1.4144 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 6 3 3 8 7 7 12 3 3 7 5 5 6 1 1 4 4 4 14 3 3 3 32 32 33 6 6 6 35 35 36 5 5 5 13 13 38 2 2 12 9 9 17 9 9 18 13 13 20 14 14 22 15 15 22 23 23 24 16 16 23 16 16 24 17 17 18 19 19 20 19 19 21 19 19 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 10 10 8 9 9 12 31 31 7 11 11 6 8 8 4 7 7 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 12 16 16 17 40 40 18 41 41 20 21 21 22 42 42 22 43 43 24 25 25 23 44 44 24 45 45 18 48 48 20 46 46 21 47 47 26 27 27 28 49 49 29 50 50 30 51 51 30 52 52 29 53 53 105.5666 113.7453 117.6009 110.6803 120.2495 126.7932 123.8663 121.5277 114.532 110.4717 120.6304 128.897 128.1974 123.3885 108.4137 125.0193 130.0729 104.8413 119.5082 120.3947 120.0951 108.0247 111.7136 109.7447 109.4666 108.5792 109.2527 109.6884 113.188 111.2017 107.2441 107.4959 107.7873 109.2777 111.2209 112.2374 110.7334 108.0004 105.2839 119.4739 121.7753 118.7465 119.3788 119.4371 121.1693 119.7431 119.4165 120.8037 122.5923 118.8484 118.5592 120.9074 119.1066 119.9848 120.5286 119.3569 120.1078 117.8461 121.0403 121.1135 120.5027 120.5346 118.9562 120.7532 118.1077 121.1361 119.3355 120.3473 120.316 121.2535 119.4892 119.2249 121.0852 119.4946 119.393 120.9034 120.9699 118.1268 120.9566 119.632 119.3801 120.9622 119.6411 119.3668 120.2735 119.6997 120.0243 120.266 119.6972 120.0345 119.415 120.2915 120.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 8 8 12 12 31 31 7 7 7 31 31 31 3 3 11 11 3 3 3 7 7 7 5 5 6 6 4 4 15 15 4 4 14 14 5 5 38 38 39 39 2 2 12 12 9 9 40 40 9 9 41 41 13 13 21 21 13 13 20 20 14 14 42 42 15 15 43 43 24 24 25 25 23 23 25 25 23 23 24 24 16 16 44 44 16 16 45 45 19 19 27 27 19 19 26 26 25 25 49 49 25 25 50 50 26 26 51 51 27 27 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 4 4 4 4 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 7 7 7 7 11 11 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 9 8 9 7 11 7 11 32 33 34 32 33 34 1 7 1 7 14 15 14 15 6 8 6 8 13 38 39 13 38 39 5 8 5 8 35 36 37 35 36 37 1 4 1 4 17 40 17 40 18 41 18 41 2 16 2 16 2 16 20 21 20 21 22 42 22 42 22 43 22 43 23 44 23 44 24 45 24 45 18 48 18 48 17 48 17 48 20 46 20 46 21 47 21 47 26 27 26 27 19 46 19 46 19 47 19 47 28 49 28 49 29 50 29 50 30 51 30 51 30 52 30 52 29 53 29 53 28 53 28 -1.2439 -165.2347 -131.6334 64.3758 1.6842 -178.6278 129.8053 -50.5067 -178.3993 61.1497 -60.1842 57.4885 -62.9625 175.7036 -176.9078 0.3774 -14.2154 163.0697 -159.6883 20.8158 39.1079 -140.3879 -158.6176 21.1416 18.0817 -162.159 -177.4869 -54.9298 62.7321 5.6055 128.1626 -114.1755 178.296 -1.4921 -1.359 178.8529 -157.1148 83.1631 -38.3451 22.5096 -97.2125 141.2793 -2.033 -179.1273 177.7675 0.6732 -179.7134 -1.0962 -0.216 178.4012 -179.5167 2.6692 0.9904 -176.8237 -2.5933 178.1463 -125.4415 55.298 119.7645 -59.4959 178.2925 -1.7886 -2.4649 177.454 -0.7312 179.6541 -179.3238 1.0615 -0.8299 -179.8927 176.9533 -2.1095 179.8623 -1.0738 -0.0568 179.0072 -179.7906 -0.4132 0.1315 179.509 0.8932 -179.507 -179.4954 0.1043 -0.1039 -179.7038 178.9519 -0.648 0.1032 -177.8101 179.9973 2.084 -0.028 -178.1176 -179.922 1.9884 -147.9966 32.0045 31.8941 -148.1048 -0.0612 177.8575 -179.1397 -1.221 -0.0897 178.0018 -179.4482 -1.3567 179.9715 2.0211 -0.0296 -177.98 179.9736 1.9756 -0.0253 -178.0233 0.0607 -179.3634 178.0162 -1.408 0.0494 -179.3956 178.0528 -1.3922 -0.0363 179.9722 179.386 -0.6055 -0.0182 179.9733 179.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.28639999999973 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -1.8495 -0.0153 -0.6494 1.9603 -137.5793 -161.3594 -176.9230 -11.4178 7.0960 6.7346 21.0412 -2.7388 -18.3024 -11.4178 7.0960 6.7346 29.8897 -65.6433 -56.1195 -15.6801 29.9818 -39.1667 -1.9913 -22.0792 -20.5146 13.4155 -15060.7814 -5117.4015 -1158.3852 213.6967 454.9680 722.2308 -438.7626 322.1519 -566.2705 -3308.1167 -3030.9648 -1047.6541 -70.5919 35.6337 343.2399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.28639999999973 AuxInfo=1/0/N:11,10,30,22,28,29,17,18,26,27,14,15,23,24,20,21,12,6,25,19,16,9,13,7,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:53O1O1NNNC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s5;s2s12;s9;s9;s13;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s25;s25;s26;s27;s28s29;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s17;s18;s20;s21;s23;s24;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3250936 0.0473085 0.0420078 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= 326 327 327 327 327 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 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= 25651 NPrTT= 132027 LenC2= 17764 LenP2D= 53657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.32D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 315 315 315 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1278.93108100634 -1278.82608748020 0.104993526137 -1279.23426146782 -0.408173987614 -1279.25363443795 -0.019372970127 -1279.41039066967 -0.156756231729 -1279.43207597765 -0.021685307971 -1279.43740887402 -0.005332896375 -1279.43789049469 -0.000481620672 -1279.43794899061 -0.000058495921 -1279.43792708183 0.000021908786 -1279.43794026313 -0.000013181299 -1279.43792899673 0.000011266396 -1279.43794325916 -0.000014262429 -1279.43794394585 -0.000000686693 -1279.43794397600 -0.000000030143 -1279.43794397656 -0.000000000566 -1279.43794397664 -0.000000000078 -1279.43794397670 -0.000000000063 -1279.43794398 18 1.274201403235e+03 -8.266006491944e+03 3.068832146287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. -7.27650161e-01 -6.01489184e-03 -2.55513057e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059645683 -0.048447443 0.034802806 -0.012848449 0.061735653 -0.047296574 -0.001971706 0.010427100 0.014548374 0.007098869 -0.000436150 -0.014910462 0.004734232 -0.004958150 -0.012908687 -0.001224585 -0.019925757 -0.014129954 -0.000105914 -0.008622370 0.011240969 -0.063790931 0.049698973 -0.028400930 0.001819341 0.015521327 0.013188981 -0.006031102 -0.002884413 -0.008538697 -0.005242082 0.011950830 -0.002245816 -0.002084899 -0.008162993 0.023561054 0.011125161 -0.054201672 0.041640988 0.003447734 0.001612187 0.009531406 -0.002686234 0.008421685 -0.003546169 -0.004835581 0.008611194 0.000965498 0.003844519 -0.007701649 0.004658189 -0.003598948 -0.002046279 -0.008762835 0.008084796 -0.008210034 -0.001629344 -0.011643218 -0.008368359 0.010083746 0.004418612 0.009348955 -0.005288644 -0.001107752 -0.010576153 -0.003754101 -0.003583554 -0.005578726 -0.000974541 0.003865813 0.006620977 -0.000371798 -0.007949783 0.006854370 0.001979394 0.003672624 0.005628591 0.001388712 -0.005723095 -0.004177419 -0.001125651 0.009559679 0.002174752 0.003951954 -0.002046029 -0.008607303 -0.005770215 0.008095531 -0.006951122 -0.001870816 -0.000719018 0.000656504 0.003906512 -0.000069729 0.000095773 0.000120624 0.002923624 0.001243975 0.004933408 0.002246578 0.001433275 -0.001151750 0.001953896 0.000455883 0.000667125 -0.002725893 0.003390010 0.001908412 -0.000564751 -0.001435464 -0.001085836 0.001054987 -0.000870171 -0.005661675 -0.002830293 0.013697099 -0.005557526 -0.001695372 0.000809121 -0.000631865 -0.000149373 0.003803198 -0.000320041 0.001064745 -0.002866977 0.002346391 -0.001476932 -0.000452489 -0.003924663 0.002110192 -0.000170635 -0.001747336 -0.001005323 0.002086602 -0.000187356 0.000331699 -0.003451005 0.000670321 0.003792057 0.000551388 -0.001808165 -0.000739071 -0.005061045 -0.001937469 -0.000079682 0.003666674 0.002829889 -0.003945381 0.000073688 -0.001688386 0.004336726 0.000604062 0.002047376 -0.000581426 -0.003737401 -0.002868233 0.003829011 -0.003272669 -0.000876595 0.063790931 0.013929374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.46445018420 -1279.46461688780 -0.000166703594 -1279.46462015613 -0.000003268327 -1279.46482428527 -0.000204129144 -1279.46482865717 -0.000004371903 -1279.46482297400 0.000005683172 -1279.46483296691 -0.000009992912 -1279.46483369351 -0.000000726593 -1279.46483369916 -0.000000005650 -1279.46483369965 -0.000000000488 -1279.46483369978 -0.000000000131 -1279.46483369970 0.000000000077 -1279.46483370 12 1.273051544143e+03 -7.977676011414e+03 2.925219625159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. (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 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22.302831 22.381092 22.421517 22.505743 22.542890 22.545918 22.546252 22.556959 22.560436 22.565497 22.580516 22.613449 22.620061 22.622214 22.635872 22.670679 22.677466 22.680899 22.700841 22.733397 22.736004 22.763437 22.772775 22.789399 31.494938 31.541524 31.558452 41.537093 41.588873 29.117398 29.117689 22.047966 22.044934 22.046485 15.955258 15.956165 15.956536 15.955147 15.954247 15.956778 15.954319 15.955981 15.954157 15.953297 15.953942 15.953769 15.953829 15.954142 15.955807 15.954617 15.956340 15.954845 15.954885 15.956161 15.955912 15.954769 15.955851 15.956213 15.954533 1.934668 2.580765 2.529305 1.921078 1.830046 1.492322 1.505675 1.666679 1.641900 1.606371 1.580965 1.550992 1.612419 1.650110 1.615446 1.645743 1.642933 1.724395 1.604817 1.421258 1.542504 1.582793 1.527005 1.557524 1.526423 1.465015 1.403907 1.332738 1.210797 1.326818 1.400259 1.374178 1.346049 1.427056 1.244433 1.448993 1.203295 1.413122 1.391492 1.374018 1.386173 1.248128 1.238613 1.400170 1.366042 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2.923459 2.718770 2.740150 2.887393 2.723090 2.757453 2.648014 2.675669 2.752335 2.840280 3.267770 3.694590 2.991168 2.895177 3.237908 4.155058 3.830387 5.122831 5.210146 57.410952 57.408691 57.410967 57.408505 57.413894 57.408045 57.397556 57.405796 57.409108 57.405988 57.407139 57.405264 57.401241 57.394045 57.390710 57.392064 57.396794 57.389081 57.396560 57.395978 57.398367 57.397281 57.382978 57.381428 57.378340 80.087378 80.052693 80.072135 105.844377 105.842830 1.273051544143D+03 PT29743.500S 2017-11-18T14:44:03.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85929 0.96169 0.85159 1.13181 1.22004 1.08287 0.31058 0.34850 0.36539 1.13244 0.85923 0.97208 0.84653 1.18336 1.07345 1.14902 0.39659 0.25295 0.32075 1.15956 0.83058 0.84945 0.82755 0.92110 0.87095 1.16185 0.06183 0.08792 0.38024 1.15934 0.83077 0.82999 0.79543 1.03469 0.91472 1.07365 0.21201 0.11258 0.32524 1.15932 0.83093 0.83340 0.79218 0.95070 0.95286 1.15319 0.14225 0.12063 0.38360 1.17430 0.81405 0.75389 0.31776 0.88721 0.84545 0.85314 0.06036 -0.12347 0.11675 1.17424 0.81399 0.74733 0.38973 0.88936 0.87074 0.85993 0.05205 0.09201 0.10962 1.17443 0.81392 0.78990 0.18296 0.81344 0.91282 0.80706 0.07695 0.10036 0.16159 1.17438 0.81405 0.76601 0.31965 0.84737 0.82241 0.91228 0.18646 -0.13356 -0.14167 1.17426 0.81430 0.73485 0.70559 0.75861 0.96849 0.95748 0.07674 0.21706 0.23032 1.17413 0.81434 0.72325 0.70793 0.93540 0.89153 0.93336 0.22973 0.16442 0.21531 1.17426 0.81412 0.72592 0.70327 0.78298 0.96759 0.90838 0.08040 0.25155 0.16401 1.17456 0.81369 0.79201 0.33996 0.84417 0.81462 0.83590 0.14007 0.10422 0.07459 1.17434 0.81406 0.75335 0.53964 0.79857 0.91270 0.92346 0.21663 0.01710 0.21089 1.17432 0.81408 0.75029 0.52704 0.80785 0.94691 0.88817 0.24447 0.10652 0.12578 1.17431 0.81384 0.75387 0.43539 0.89737 0.91653 0.81682 -0.07421 -0.21226 0.13027 1.17439 0.81411 0.75560 0.51875 0.78284 0.93614 0.90275 0.21536 0.08470 0.04275 1.17438 0.81412 0.75522 0.51455 0.78604 0.91942 0.91683 0.22742 -0.05137 0.15746 1.17435 0.81382 0.75833 0.43072 0.90387 0.92125 0.78518 -0.10060 -0.17045 0.14111 1.17437 0.81386 0.75380 0.58079 0.93441 0.91798 0.77090 0.19272 0.02377 0.21944 1.17437 0.81395 0.75345 0.55498 0.90247 0.95042 0.76733 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85921 0.96849 0.87091 1.19242 1.12013 1.06821 0.37293 0.31609 0.39683 1.13253 0.85917 0.97338 0.87316 1.33439 1.05742 0.97471 0.46005 0.21872 0.36934 1.15944 0.83073 0.84131 0.80261 0.98013 0.84648 1.15855 0.07179 0.06622 0.36761 1.15924 0.83091 0.82351 0.76747 0.98318 0.89830 1.16981 0.13361 0.08886 0.42038 1.15898 0.83135 0.80532 0.71713 0.92607 0.98029 1.24088 0.09473 0.16559 0.49539 1.17428 0.81410 0.75028 0.32295 0.84035 0.88281 0.86323 -0.04757 -0.09511 0.21728 1.17423 0.81408 0.74714 0.36233 0.86668 0.90260 0.85469 -0.00625 0.08663 0.19259 1.17448 0.81398 0.78665 0.19751 0.81145 0.90399 0.79412 0.09932 0.09761 0.18054 1.17437 0.81411 0.76514 0.31754 0.86216 0.84005 0.87682 0.02173 -0.10421 -0.00535 1.17427 0.81430 0.73478 0.71956 0.83649 0.94545 0.90181 0.12883 0.19966 0.19406 1.17417 0.81435 0.72273 0.70804 0.94094 0.87538 0.92459 0.25609 0.15150 0.21315 1.17422 0.81417 0.72713 0.67731 0.81181 0.90646 0.95524 0.05976 0.10331 0.21218 1.17462 0.81372 0.78785 0.37011 0.94178 0.85475 0.66487 0.06700 0.06299 0.18222 1.17436 0.81408 0.75365 0.54939 0.89118 0.88834 0.84111 0.18038 0.05185 0.21810 1.17435 0.81410 0.74958 0.53834 0.86280 0.92497 0.83830 0.14001 0.16074 0.18852 1.17435 0.81387 0.75241 0.46665 0.90449 0.91610 0.79084 -0.09419 -0.26692 0.23174 1.17442 0.81413 0.75562 0.53087 0.85390 0.91370 0.83566 0.06327 0.12380 0.15149 1.17442 0.81415 0.75491 0.52641 0.86905 0.89281 0.84243 0.18301 -0.02505 0.18034 1.17440 0.81383 0.75822 0.45727 0.91482 0.92251 0.74924 -0.13642 -0.24096 0.22826 1.17438 0.81393 0.75066 0.59441 0.94602 0.92373 0.74083 0.10913 0.05345 0.23850 1.17439 0.81397 0.75320 0.57324 0.91693 0.96143 0.72735 0.04486 0.18745 0.21799 1.17441 0.81419 0.75389 0.53352 0.86387 0.90985 0.83295 0.13052 0.12058 0.12030 1.17436 0.81395 0.74782 0.57889 0.91410 0.94234 0.76130 0.04457 0.19167 0.24299 1.17437 0.81397 0.74853 0.57990 0.94102 0.91625 0.75966 0.15239 0.06580 0.24541 1.17437 0.81385 0.75425 0.45222 0.89953 0.87766 0.82238 -0.11465 -0.06133 0.04320 1.17439 0.81400 0.75172 0.56054 0.90531 0.88452 0.82104 0.05523 0.21444 0.20931 1.17439 0.81400 0.75179 0.56059 0.92540 0.86511 0.82045 0.13458 0.13718 0.20596 1.17442 0.81412 0.75487 0.52946 0.92001 0.87069 0.81352 0.10290 0.06637 0.18985 1.17442 0.81412 0.75481 0.52947 0.90465 0.88543 0.81411 -0.01627 0.18234 0.19388 1.17443 0.81415 0.75643 0.53302 0.92620 0.87034 0.80314 0.13110 0.08337 0.14559 0.48324 0.18696 0.51218 0.24531 0.50872 0.25548 0.51160 0.22221 0.50698 0.25173 0.50718 0.25059 0.50700 0.25135 0.50103 0.21493 0.50551 0.25531 0.50892 0.20236 0.51356 0.22056 0.51577 0.25792 0.51617 0.25816 0.51652 0.22687 0.51019 0.21544 0.51591 0.24086 0.51597 0.24173 0.51583 0.25605 0.51659 0.24356 0.51667 0.24362 0.51582 0.25562 0.51581 0.25559 0.51556 0.25208 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 O N N N C C C 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 -0.297723 -0.252878 -0.124864 -0.275255 -0.415727 0.277408 0.005278 0.140345 0.437631 -0.649226 -0.780933 -0.441592 0.080103 -0.362437 -0.391701 0.310667 -0.216861 -0.212481 0.358821 -0.345043 -0.370817 -0.254063 -0.411989 -0.397294 0.338511 -0.390498 -0.389436 -0.236204 -0.236966 -0.237765 0.329796 0.242513 0.235802 0.266193 0.241292 0.242228 0.241651 0.284039 0.239174 0.288724 0.265882 0.226304 0.225673 0.256602 0.274374 0.243233 0.242294 0.228119 0.239849 0.239714 0.228564 0.228600 0.232369 0.00000 -1.23340796e-01 2.52492413e-01 -2.78048491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3135 0.6418 -0.7067 1.0048 -122.6206 -165.3305 -178.3052 -16.6964 3.4582 2.3601 32.7982 -9.9118 -22.8864 -16.6964 3.4582 2.3601 96.9091 -37.3229 -30.9548 -29.6095 7.5246 -6.4053 -3.5640 -0.9199 -16.6435 27.9219 -24514.3565 -3876.5202 -498.6864 -439.3819 561.3457 4.8582 -64.0278 -79.3053 -28.5430 -4695.7094 -4940.6897 -754.5675 274.1256 -135.5580 13.0696 0 -1279.4648337 5.877E-9 2.163E-5 24.3846568,-7.3691561,-17.0155007,-12.4133732,2.5711135,1.7546858 C01 [X(C25H23N3O2)] -0.1233408 0.2524924 -0.2780485 @ -0.000039536 0.000029260 -0.000013705 -0.000001752 -0.000003707 0.000007686 0.000009487 -0.000028270 -0.000120855 0.000006937 -0.000033386 0.000016286 -0.000029823 -0.000084208 -0.000008010 0.000041111 0.000003813 0.000006854 0.000043735 0.000091265 0.000024378 0.000012536 -0.000056149 0.000028182 -0.000001963 0.000025470 0.000004116 -0.000048843 0.000025897 0.000072647 -0.000020609 -0.000014296 0.000005000 -0.000085768 0.000032955 0.000009982 0.000032128 0.000033925 -0.000000253 0.000005718 -0.000016058 0.000001064 -0.000010821 -0.000000799 -0.000001653 -0.000012737 -0.000010852 0.000009033 0.000004138 0.000002151 0.000001358 0.000000494 -0.000005877 -0.000000793 0.000007234 0.000046835 0.000009833 -0.000003319 0.000000338 0.000002921 -0.000018708 0.000000584 -0.000002030 -0.000003316 0.000000444 -0.000001778 -0.000014470 -0.000012179 0.000000797 0.000008785 -0.000013566 -0.000002764 -0.000002344 -0.000016585 -0.000007635 -0.000007405 0.000004258 0.000009500 0.000009726 -0.000012396 -0.000007464 -0.000003088 0.000001089 -0.000003347 -0.000008794 0.000000041 0.000001578 0.000006345 0.000008468 0.000003859 0.000019661 0.000000098 -0.000009330 -0.000000688 -0.000002050 -0.000004077 0.000009522 -0.000002815 -0.000005392 0.000003990 -0.000004384 -0.000007959 0.000004457 0.000005398 -0.000016855 0.000018674 0.000005734 0.000006797 -0.000005969 -0.000001789 0.000012790 0.000040839 -0.000002841 -0.000013104 0.000015193 -0.000009730 -0.000000570 -0.000000878 -0.000000544 0.000000298 0.000004002 0.000001314 0.000003705 0.000000037 -0.000001505 0.000000467 0.000000093 -0.000000394 -0.000001507 0.000003222 0.000003302 -0.000003273 0.000003767 0.000000518 0.000001680 0.000011577 0.000003188 -0.000002343 0.000007777 0.000003397 0.000001886 0.000000045 -0.000002484 -0.000001059 -0.000002258 0.000006155 -0.000004932 -0.000013381 0.000000996 -0.000003917 0.000003794 -0.000000848 0.000002293 0.000001146 0.000001816 -0.000001471 0.000000301 -0.000000997 0.000001083 374.28639999999973 AuxInfo=1/0/N:11,10,30,22,28,29,17,18,26,27,14,15,23,24,20,21,12,6,25,19,16,9,13,7,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:53O1O1NNNC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s5;s2s12;s9;s9;s13;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s25;s25;s26;s27;s28s29;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s17;s18;s20;s21;s23;s24;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000212506 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.28639999999973 0 1 AuxInfo=1/0/N:11,10,30,22,28,29,17,18,26,27,14,15,23,24,20,21,12,6,25,19,16,9,13,7,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:53O1O1NNNC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s5;s2s12;s9;s9;s13;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s25;s25;s26;s27;s28s29;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s17;s18;s20;s21;s23;s24;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31284.inp" -scrdir="/scratch/" chk=000212506-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 000212506 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 16 14 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000024 0.026250 0.007417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.132959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.9399940031 346 812 346 105 105 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 C25H23N3O2 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 0 374.28639999999973 AuxInfo=1/0/N:11,10,30,22,28,29,17,18,26,27,14,15,23,24,20,21,12,6,25,19,16,9,13,7,8,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.1,30.1/rA:53O1O1NNNC3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5s6;s1s4s7;s4;s3;s6;s5;s2s12;s9;s9;s13;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s25;s25;s26;s27;s28s29;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s17;s18;s20;s21;s23;s24;s22;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3250936 0.0473085 0.0420078 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= 25651 NPrTT= 132027 LenC2= 17764 LenP2D= 53657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 6.32D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 315 315 315 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1278.96038522774 -1279.07914114260 -0.118755914863 -1279.15247883789 -0.073337695290 -1276.82567487124 2.326803966646 -1278.96032471651 -2.134649845270 -1279.26256823674 -0.302243520230 -1279.41641392927 -0.153845692530 -1279.45520042134 -0.038786492070 -1279.46300192128 -0.007801499935 -1279.46451874554 -0.001516824257 -1279.46466276596 -0.000144020425 -1279.46467487061 -0.000012104653 -1279.46482444664 -0.000149576028 -1279.46483330188 -0.000008855242 -1279.46482490916 0.000008392729 -1279.46483476624 -0.000009857089 -1279.46483526644 -0.000000500199 -1279.46483528286 -0.000000016419 -1279.46483528330 -0.000000000434 -1279.46483528347 -0.000000000178 -1279.46483528342 0.000000000051 -1279.46483528 21 1.273051549770e+03 -7.977676076313e+03 2.925219697257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 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= 939523216 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= 560000000 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= 2.53D-14 1.00D-09 XBig12= 1.64D+03 2.12D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 5.33D+02 5.64D+00. 159 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 1.06D+00 7.14D-02. 159 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 5.02D-04 1.45D-03. 118 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 1.14D-07 2.52D-05. 13 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 1.19D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 4.26D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 770 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.096 29.854 335.626 -26.569 5.240 161.735 917.640 99.401 697.566 -95.526 7.029 298.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8706.400S 2017-11-18T15:20:40.000+01:00 -18.76011 -18.72449 -14.06516 -14.06492 -14.00097 -9.99226 -9.99074 -9.95192 -9.93837 -9.93735 -9.93618 -9.93350 -9.93283 -9.92731 -9.92558 -9.92246 -9.91770 -9.91692 -9.91657 -9.91533 -9.91512 -9.91492 -9.91458 -9.91453 -9.90892 -9.90711 -9.90632 -9.90434 -9.90235 -9.90039 -0.97010 -0.95456 -0.91491 -0.84360 -0.80439 -0.80085 -0.78003 -0.76071 -0.73201 -0.72216 -0.69161 -0.68657 -0.68216 -0.67803 -0.67473 -0.65578 -0.63515 -0.62017 -0.58721 -0.56993 -0.55966 -0.55710 -0.54140 -0.53768 -0.52913 -0.51487 -0.49904 -0.49204 -0.47988 -0.45511 -0.44723 -0.43956 -0.43120 -0.43095 -0.42376 -0.41426 -0.41130 -0.40889 -0.40088 -0.39862 -0.39558 -0.38809 -0.38764 -0.38448 -0.38151 -0.37842 -0.37604 -0.37297 -0.36620 -0.36311 -0.35431 -0.35274 -0.34911 -0.34002 -0.33850 -0.33359 -0.32483 -0.31742 -0.31602 -0.31300 -0.30973 -0.30285 -0.29975 -0.27966 -0.27078 -0.25889 -0.24041 -0.23500 -0.23339 -0.22540 -0.21517 -0.21327 -0.19820 -0.18387 -0.14968 -0.10292 -0.05349 -0.05168 -0.04909 -0.04377 -0.03571 -0.02035 0.00333 0.05507 0.06162 0.06905 0.08221 0.08394 0.08796 0.09230 0.09315 0.09799 0.10595 0.10840 0.11011 0.11415 0.12416 0.12506 0.12832 0.13345 0.13480 0.13555 0.13897 0.14108 0.14304 0.14797 0.15565 0.15943 0.16533 0.16883 0.17305 0.17579 0.17799 0.18433 0.19547 0.19626 0.19955 0.20374 0.20610 0.20835 0.21039 0.21897 0.22211 0.22551 0.22835 0.23271 0.23994 0.24630 0.25020 0.25414 0.25574 0.26323 0.27219 0.27577 0.27810 0.28063 0.28271 0.28542 0.29137 0.29354 0.29960 0.30175 0.30518 0.31163 0.31799 0.32162 0.32266 0.33129 0.33462 0.33930 0.34137 0.34571 0.35191 0.35445 0.35634 0.35907 0.36202 0.36532 0.36703 0.36934 0.37348 0.37579 0.38035 0.38115 0.38426 0.38563 0.38830 0.39028 0.39616 0.40114 0.40843 0.41454 0.41626 0.42055 0.42275 0.42607 0.42993 0.43543 0.43889 0.44661 0.45143 0.45240 0.45759 0.46266 0.46767 0.47203 0.47904 0.48186 0.48485 0.49538 0.49805 0.50536 0.50950 0.51932 0.52530 0.53209 0.54811 0.55558 0.56836 0.57392 0.58055 0.60257 0.60920 0.61227 0.61629 0.62348 0.62927 0.63258 0.63449 0.63833 0.64473 0.65005 0.66004 0.66212 0.66862 0.69692 0.70322 0.71507 0.72794 0.74350 0.75343 0.75952 0.77073 0.78562 0.79531 0.81692 0.82096 0.83852 0.84731 0.86840 0.88146 0.88794 0.90384 0.90724 0.91216 0.91695 0.92357 0.93053 0.94118 0.94618 0.94970 0.95679 0.96201 0.97133 0.98218 0.98525 1.00211 1.01550 1.02676 1.03233 1.04230 1.04555 1.05096 1.06718 1.07850 1.08030 1.10337 1.10539 1.11085 1.12362 1.12921 1.13427 1.14906 1.15932 1.16629 1.16943 1.19569 1.21026 1.23003 1.24206 1.25659 1.26688 1.28260 1.30283 1.30788 1.33571 1.35951 1.39688 1.45014 1.47067 1.47615 1.49970 1.55038 1.56460 1.66716 1.73701 22.27909 22.30283 22.38109 22.42152 22.50574 22.54289 22.54592 22.54625 22.55696 22.56044 22.56550 22.58052 22.61345 22.62006 22.62222 22.63587 22.67068 22.67747 22.68090 22.70084 22.73340 22.73600 22.76344 22.77277 22.78940 31.49494 31.54153 31.55845 41.53709 41.58887 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 O N N N C C C 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 -0.297738 -0.252877 -0.124886 -0.275258 -0.415730 0.277457 0.005253 0.140378 0.437651 -0.649219 -0.780949 -0.441611 0.080090 -0.362434 -0.391726 0.310683 -0.216876 -0.212471 0.358849 -0.345072 -0.370807 -0.254069 -0.411990 -0.397310 0.338510 -0.390496 -0.389436 -0.236205 -0.236961 -0.237769 0.329801 0.242508 0.235801 0.266193 0.241297 0.242230 0.241651 0.284044 0.239179 0.288721 0.265886 0.226307 0.225673 0.256608 0.274372 0.243236 0.242297 0.228123 0.239844 0.239712 0.228565 0.228598 0.232371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.297738 -0.252877 -0.124886 -0.275258 -0.085929 0.277457 0.005253 0.140378 0.437651 0.095283 -0.055771 0.081612 0.080090 -0.073712 -0.125840 0.310683 0.009431 0.013202 0.358849 -0.088464 -0.096435 -0.025945 -0.168755 -0.155013 0.338510 -0.150652 -0.149723 -0.007640 -0.008364 -0.005398 0.00000 -1.26400260e-01 -2.47480367e-01 2.81212850e-01 5.64095986e+02 2.98543668e+01 3.35625768e+02 -2.65694665e+01 5.23957389e+00 1.61735482e+02 -2.9822 -2.5275 -0.0013 -0.0003 0.0005 2.0632 13.0807 16.0728 21.3952 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 12.9773 16.0395 21.3820 36.8437 54.6152 57.7697 63.0636 78.1226 81.3034 102.9719 112.6804 129.2592 139.8123 147.0503 149.6634 164.2905 176.3583 208.9174 233.4755 252.7174 264.2903 270.8150 287.4563 297.4577 329.2940 358.1987 381.8329 403.0089 406.2062 408.8864 411.8459 431.3818 438.1189 459.5655 479.3967 497.3994 507.1501 532.7833 558.4149 563.6941 578.8786 613.1690 613.5015 619.7359 629.1476 634.2779 655.8874 664.5836 697.7683 700.5802 709.6799 735.6366 736.4037 761.4006 772.2004 794.0565 840.1223 843.3102 849.9483 859.1390 860.0199 899.4029 914.5551 922.8413 955.4796 971.3904 975.0850 977.5108 984.9860 986.6130 989.2206 992.0844 995.9006 996.4094 999.1035 1013.1821 1019.8271 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