Gaussian 09 GINC-KIMIK2032 CBGUSER 000185847 EM64L-G09RevD.01 10-Oct-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 314.1849999999998 0 1 AuxInfo=1/0/N:21,22,23,24,14,10,13,11,15,17,19,20,12,9,8,18,16,7,4,6,5,3,2,1/E:(1,2)/CRV:5.3,12.3,13.3,16.3,20.1,21.1/rA:51OOOOO1O1NCCCCC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;s2s12;s3;s16;s2s5s16;s4s16;s1s6;s17;s17;s19;s20;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3171.inp" -scrdir="/scratch/" chk=000185847.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 000185847 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 20 15 18 16 47 19 51 18 20 8 11 13 9 12 25 10 26 11 27 28 29 30 14 15 14 31 32 33 34 35 17 18 19 21 22 36 23 37 24 38 39 40 41 42 43 44 45 46 48 49 50 1.4636 1.3798 1.4662 1.373 1.4254 0.9882 1.4244 0.9902 1.2072 1.2116 1.5129 1.4972 1.5122 1.5501 1.5182 1.1217 1.5314 1.1087 1.5427 1.1022 1.1082 1.1136 1.1053 1.3425 1.486 1.5107 1.107 1.1126 1.0769 1.1137 1.1058 1.5568 1.5443 1.5653 1.5291 1.5297 1.1242 1.5202 1.1166 1.4848 1.0976 1.095 1.0991 1.0978 1.0955 1.097 1.1006 1.0971 1.0966 1.1011 1.1065 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 15 16 19 8 8 11 7 7 7 9 9 12 1 1 1 8 8 10 9 9 9 11 11 27 7 7 7 10 10 29 8 8 14 7 7 7 14 14 31 12 12 13 2 2 2 12 12 34 3 3 3 17 17 18 16 16 16 21 21 22 2 2 5 4 4 4 16 16 23 1 1 6 17 17 17 38 38 39 17 17 17 41 41 42 19 19 19 44 44 45 20 20 20 48 48 49 1 2 3 4 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 13 13 13 13 13 13 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 18 47 51 11 13 13 9 12 25 12 25 25 8 10 26 10 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 15 15 14 31 32 31 32 32 13 33 33 12 34 35 34 35 35 17 18 19 18 19 19 21 22 36 22 36 36 5 16 16 16 23 37 23 37 37 6 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 48 49 50 49 50 50 117.6657 118.9131 110.4459 111.0963 107.5515 106.4179 114.851 108.0116 105.3161 108.3201 112.876 110.0973 111.9399 107.3948 105.7324 108.4986 107.1598 113.8174 113.7623 106.5543 111.1338 110.0215 111.7381 111.0968 106.3521 109.1725 105.8225 112.4897 110.4364 111.8442 106.8838 110.7151 120.8625 128.3975 105.5147 114.0837 106.6342 111.8013 111.3391 107.4068 111.0678 128.1617 120.7606 109.0114 108.701 101.2183 113.156 113.6957 110.2899 112.3424 106.6766 103.4762 109.4391 112.4659 112.2108 111.6602 109.9176 106.4711 111.0592 108.856 108.7234 123.0573 110.0566 126.8794 109.0674 111.5521 102.9739 111.8916 109.0159 111.9395 121.3484 109.3407 129.3092 110.8869 112.5356 112.5017 106.7248 106.0857 107.724 111.5684 111.3628 111.4431 107.6854 107.4227 107.1307 110.7432 110.8885 112.6339 107.8155 107.5038 107.0373 112.6538 109.5606 111.3665 106.9634 108.6923 107.3754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 20 20 20 9 9 18 18 18 15 15 47 47 47 51 51 51 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 7 7 7 12 12 12 25 25 25 7 7 9 9 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 8 8 15 15 8 8 8 14 14 14 7 7 31 31 32 32 3 3 3 18 18 18 19 19 19 3 3 17 17 19 19 3 3 3 17 17 17 18 18 18 16 16 16 22 22 22 36 36 36 16 16 16 21 21 21 36 36 36 4 4 4 16 16 16 37 37 37 1 1 1 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 20 20 15 15 15 18 18 16 16 16 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 10 26 6 24 12 34 35 5 16 17 18 19 16 23 37 9 12 25 9 12 25 10 29 30 10 29 30 14 31 32 14 31 32 1 10 26 1 10 26 1 10 26 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 7 29 30 7 29 30 7 29 30 13 33 13 33 2 34 35 2 34 35 12 33 12 33 12 33 21 22 36 21 22 36 21 22 36 2 5 2 5 2 5 4 23 37 4 23 37 4 23 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 48 49 50 48 49 50 -92.4275 153.4015 31.0114 -8.5933 171.8396 78.4638 -45.2976 -161.4249 4.1879 -174.9266 61.7839 -58.1326 -176.6596 -66.3296 57.7723 177.9863 12.3531 133.2083 -106.874 -111.2002 9.655 129.5728 -12.3029 106.5633 -137.0746 105.9379 -135.1959 -18.8337 -9.2498 113.8615 -127.7446 -128.1268 -5.0155 113.3784 -120.9593 -7.7487 118.9263 123.0228 -123.7666 2.9085 -2.8652 110.3454 -122.9795 -6.6648 171.6651 110.9495 -70.7207 -124.1592 54.1706 114.6204 -123.4323 -5.9088 0.2872 122.2345 -120.2421 -126.4205 -4.4732 113.0503 7.4032 -108.5488 132.551 -114.1609 129.8871 10.9869 127.239 11.2869 -107.6133 0.7885 179.6388 -177.3821 1.4682 -94.1592 26.9188 153.7588 83.8474 -155.0746 -28.2345 5.4185 -173.5295 -119.1343 61.9176 120.7213 -58.2267 -74.1711 49.5488 167.1404 44.1275 167.8474 -74.561 169.5589 -66.7213 50.8704 -160.5145 20.4134 77.7132 -101.359 -47.8652 133.0626 -171.6574 64.4412 -59.9187 -50.1839 -174.0854 61.5547 73.723 -50.1785 -174.5384 175.5938 56.1334 -65.7809 52.5209 -66.9395 171.1462 -67.1477 173.3919 51.4776 -51.0425 -171.3992 69.0343 73.0272 -47.3294 -166.896 -167.2252 72.4182 -47.1483 -176.6964 63.6529 -56.2742 -54.2005 -173.8512 66.2217 68.5119 -51.1387 -171.0658 18.1227 -100.8118 140.5474 -161.3995 79.6661 -38.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 306 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= 19701 NPrTT= 99375 LenC2= 17423 LenP2D= 53903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.28D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00314 0.00348 0.00372 0.00402 0.00486 0.00502 0.00796 0.00881 0.00922 0.00967 0.01055 0.01228 0.01265 0.01539 0.01642 0.01753 0.01886 0.02139 0.02503 0.03104 0.03597 0.03702 0.03830 0.04017 0.04230 0.04557 0.04621 0.04772 0.04852 0.04941 0.05148 0.05199 0.05369 0.05398 0.05556 0.05589 0.05634 0.05696 0.05732 0.05834 0.06079 0.06213 0.06302 0.06405 0.06801 0.06889 0.06956 0.07229 0.07377 0.07526 0.07537 0.07827 0.07957 0.08095 0.08303 0.08514 0.08814 0.10027 0.11252 0.11843 0.13826 0.14410 0.15138 0.15602 0.15792 0.15920 0.15981 0.16000 0.16002 0.16010 0.16011 0.16019 0.16033 0.16049 0.16086 0.16334 0.16530 0.16754 0.17038 0.17258 0.17448 0.18180 0.19320 0.19707 0.20843 0.21611 0.23006 0.24186 0.24778 0.24901 0.25052 0.25637 0.26217 0.26948 0.27181 0.27395 0.27766 0.28275 0.28585 0.29439 0.29829 0.29983 0.30191 0.30698 0.30822 0.31005 0.31177 0.31490 0.31956 0.32099 0.32225 0.32305 0.32649 0.32756 0.32851 0.32880 0.32976 0.33070 0.33127 0.33427 0.33550 0.33649 0.33685 0.33830 0.33906 0.33941 0.33961 0.34036 0.34064 0.34078 0.34159 0.34189 0.34288 0.34736 0.36332 0.38109 0.41437 0.42087 0.43565 0.49310 0.49395 0.49845 0.51514 0.53374 0.91396 0.99797 RFO step: Lambda=-5.91923950D-08. 1 2 0.00083278 0.00000064 0.00000018 0.00000005 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 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 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2.57266 2.83429 2.86483 2.11131 2.09444 2.06794 2.08732 2.07922 2.97128 2.90964 2.97192 2.92227 2.91968 2.09123 2.90612 2.08257 2.85149 2.08757 2.08860 2.09131 2.08728 2.08908 2.08519 2.08548 2.08479 2.09174 2.07909 2.08965 2.08067 2.02648 2.06060 1.87781 1.87768 1.86049 1.89358 2.05666 1.86277 1.81485 1.95124 1.99142 1.86780 1.97406 1.90350 1.90223 1.87513 1.83721 1.96152 1.98289 1.82164 1.90649 1.94316 1.92123 1.98212 1.88805 1.84088 1.90379 1.93538 1.92014 1.97933 1.88350 1.91920 2.14686 2.21638 1.80884 1.97327 1.93634 1.93228 1.95231 1.86291 1.94184 2.19447 2.14684 1.94554 1.87908 1.77744 1.95580 1.95826 1.93863 1.91974 1.88085 1.85521 1.91329 1.96592 1.92630 1.93626 1.92874 1.86155 1.93574 1.90675 1.89269 2.16930 1.95914 2.15474 1.94770 1.95238 1.82358 1.97446 1.84971 1.90630 2.14747 1.93820 2.19728 1.91809 1.93017 1.96653 1.88328 1.87099 1.89200 1.92900 1.91554 1.94628 1.89016 1.90298 1.87835 1.92699 1.90648 1.95262 1.89840 1.89554 1.88257 1.94533 1.88535 1.91905 1.89490 1.93247 1.88495 -1.60338 2.68272 0.52707 -0.11630 3.00296 1.44956 -0.70215 -2.74234 -0.00576 3.13361 1.90171 -0.18327 -2.24840 -1.02445 1.20746 -3.01557 0.40570 2.51662 -1.63111 -1.82560 0.28532 2.42078 -0.59981 1.46204 -2.74923 1.53163 -2.68970 -0.61779 -0.26535 1.82770 -2.36333 -2.37980 -0.28676 1.80540 -2.09178 -0.05290 2.11400 2.19722 -2.04709 0.11982 -0.00029 2.03859 -2.07769 -0.19783 2.98262 1.82450 -1.27824 -2.31816 0.86229 1.74208 -2.48696 -0.40294 -0.29766 1.75649 -2.44268 -2.45099 -0.39685 1.68717 0.55469 -1.49616 2.67585 -1.48931 2.74303 0.63185 2.67412 0.62327 -1.48791 0.03459 -3.11519 3.13539 -0.01439 -1.55705 0.55033 2.74531 1.63028 -2.54553 -0.35056 0.14293 -2.99074 -1.97783 1.17169 2.23002 -0.90365 -1.09144 1.06307 3.11694 0.97365 3.12816 -1.10116 3.12569 -1.00299 1.05088 -3.03027 0.10911 1.16383 -1.97997 -1.01138 2.12800 -2.90758 1.15559 -0.93273 -0.80406 -3.02408 1.17079 1.34071 -0.87931 -2.96762 3.14158 1.06414 -1.05638 0.99110 -1.08634 3.07632 -1.09424 3.11151 0.99099 -0.93981 -3.02341 1.18000 1.21499 -0.86860 -2.94838 -2.97446 1.22513 -0.85465 3.07362 0.98680 -1.09630 -0.99202 -3.07884 1.12125 1.06351 -1.02331 -3.10640 0.41393 -1.66635 2.56373 -2.75077 1.45213 -0.60097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.003576 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.377299e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 9 20 15 18 16 47 19 51 18 20 8 11 13 9 12 25 10 26 11 27 28 29 30 14 15 14 31 32 33 34 35 17 18 19 21 22 36 23 37 24 38 39 40 41 42 43 44 45 46 48 49 50 1.4947 1.4019 1.5301 1.3846 1.467 0.9965 1.4687 0.9943 1.2572 1.2543 1.4973 1.485 1.4982 1.5858 1.521 1.1048 1.5429 1.1027 1.5614 1.1058 1.1029 1.1059 1.1032 1.3614 1.4998 1.516 1.1172 1.1083 1.0943 1.1046 1.1003 1.5724 1.5397 1.5727 1.5464 1.545 1.1066 1.5379 1.1021 1.5089 1.1047 1.1052 1.1066 1.1045 1.1055 1.1034 1.1036 1.1032 1.1069 1.1002 1.1058 1.101 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 9 15 16 19 8 8 11 7 7 7 9 9 12 1 1 1 8 8 10 9 9 9 11 11 27 7 7 7 10 10 29 8 8 14 7 7 7 14 14 31 12 12 13 2 2 2 12 12 34 3 3 3 17 17 18 16 16 16 21 21 22 2 2 5 4 4 4 16 16 23 1 1 6 17 17 17 38 38 39 17 17 17 41 41 42 19 19 19 44 44 45 20 20 20 48 48 49 1 2 3 4 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 13 13 13 13 13 13 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 18 47 51 11 13 13 9 12 25 12 25 25 8 10 26 10 26 26 11 27 28 27 28 28 10 29 30 29 30 30 14 15 15 14 31 32 31 32 32 13 33 33 12 34 35 34 35 35 17 18 19 18 19 19 21 22 36 22 36 36 5 16 16 16 23 37 23 37 37 6 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 48 49 50 49 50 50 116.104 118.0642 107.5834 107.5816 106.6024 108.498 117.8303 106.7354 103.9848 111.798 114.0973 107.02 113.0972 109.0595 108.9889 107.4303 105.2666 112.3976 113.6089 104.3773 109.2275 111.3374 110.0765 113.5746 108.17 105.4786 109.0737 110.8878 110.022 113.4092 107.9114 109.9641 123.0049 126.9874 103.6412 113.0575 110.9395 110.7097 111.8641 106.7384 111.2618 125.7239 123.0125 111.483 107.6627 101.8293 112.0608 112.1981 111.0745 109.9844 107.7617 106.2905 109.6213 112.6444 110.3811 110.9374 110.5068 106.6532 110.9171 109.2486 108.4451 124.2863 112.2528 123.4608 111.5968 111.8655 104.4773 113.1282 105.9825 109.2222 123.0421 111.0467 125.8975 109.9 110.5942 112.6745 107.8952 107.2005 108.4056 110.5244 109.755 111.5054 108.2977 109.0365 107.6229 110.4064 109.2334 111.8775 108.7695 108.6078 107.8645 111.4612 108.0204 109.9539 108.5699 110.7229 107.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 20 20 20 9 9 18 18 18 15 15 47 47 47 51 51 51 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 7 7 7 12 12 12 25 25 25 7 7 9 9 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 8 8 15 15 8 8 8 14 14 14 7 7 31 31 32 32 3 3 3 18 18 18 19 19 19 3 3 17 17 19 19 3 3 3 17 17 17 18 18 18 16 16 16 22 22 22 36 36 36 16 16 16 21 21 21 36 36 36 4 4 4 16 16 16 37 37 37 1 1 1 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 9 9 9 20 20 15 15 15 18 18 16 16 16 19 19 19 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 8 10 26 6 24 12 34 35 5 16 17 18 19 16 23 37 9 12 25 9 12 25 10 29 30 10 29 30 14 31 32 14 31 32 1 10 26 1 10 26 1 10 26 14 15 14 15 14 15 11 27 28 11 27 28 11 27 28 7 29 30 7 29 30 7 29 30 13 33 13 33 2 34 35 2 34 35 12 33 12 33 12 33 21 22 36 21 22 36 21 22 36 2 5 2 5 2 5 4 23 37 4 23 37 4 23 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 48 49 50 48 49 -91.886 153.689 30.1873 -6.6746 172.0538 83.0033 -40.2898 -157.178 -0.301 179.5802 108.9342 -10.5177 -128.8512 -58.72 69.1631 -172.8026 23.2047 144.1523 -93.5032 -104.6352 16.3124 138.6569 -34.3286 83.8131 -157.485 87.7972 -154.0611 -35.3592 -15.162 104.7583 -135.3725 -136.3148 -16.3945 103.4747 -119.8218 -3.0044 121.1552 125.9149 -117.2677 6.8919 0.0171 116.8345 -119.0059 -11.3214 170.9289 104.5573 -73.1925 -132.8039 49.4463 99.8044 -142.504 -23.1103 -17.0611 100.6305 -139.9758 -140.4517 -22.7601 96.6336 31.7623 -85.7414 153.2979 -85.3443 157.1519 36.1913 153.2074 35.7037 -85.257 1.9944 -178.4935 179.6318 -0.8561 -89.2341 31.5178 157.2794 93.4141 -145.8341 -20.0725 8.1554 -171.3722 -113.3523 67.12 127.7357 -51.792 -62.5096 60.9413 178.6171 55.8017 179.2526 -63.0716 179.1233 -57.4259 60.25 -173.6313 6.2511 66.6863 -113.4313 -57.9588 121.9236 -166.5837 66.2137 -53.4384 -46.072 -173.2746 67.0732 76.8254 -50.3772 -170.0294 179.9914 60.9711 -60.5315 56.7764 -62.244 176.2534 -62.7111 178.2685 56.7659 -53.8485 -173.2317 67.6077 69.6141 -49.769 -168.9296 -170.418 70.1989 -48.9618 176.1004 56.5363 -62.818 -56.8384 -176.4025 64.2432 60.9371 -58.627 -177.9813 23.6666 -95.5247 146.8433 -157.6493 83.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00612 0.00439 0.00407 -0.00262 -0.03642 0.00508 0.02940 0.04261 -0.00676 0.00901 -0.00155 0.00048 -0.01002 -0.01081 0.00215 -0.00050 -0.00713 -0.02904 -0.00823 0.00963 0.01406 0.00772 0.03407 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -3.9948 0.3819 0.9263 4.1186 -145.5635 -135.9431 -146.4901 -6.7492 -0.6444 2.0575 -2.8979 6.7225 -3.8245 -6.7492 -0.6444 2.0575 -137.3791 22.3121 15.9187 -47.2253 2.3945 5.4507 5.7594 11.3731 -14.0379 -19.2087 -6783.8927 -1573.1900 -2405.0041 -256.9211 -259.4499 -194.8055 -274.2263 -204.1715 -286.4314 -1519.3825 -1502.8336 -598.7368 -103.7809 -47.4541 -41.8033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:21,22,23,24,14,10,13,11,15,17,19,20,12,9,8,18,16,7,4,6,5,3,2,1/E:(1,2)/CRV:5.3,12.3,13.3,16.3,20.1,21.1/rA:51OOOOO1O1NCCCCC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;s2s12;s3;s16;s2s5s16;s4s16;s1s6;s17;s17;s19;s20;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535447 0.1571426 0.1345538 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= 282 282 282 283 283 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 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 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= 19701 NPrTT= 99375 LenC2= 17270 LenP2D= 53136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.30D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.03926437759 -1168.04937184878 -0.010107471195 -1168.41181208135 -0.362440232566 -1168.41628559098 -0.004473509636 -1168.56336702547 -0.147081434485 -1168.58392649181 -0.020559466345 -1168.58436412339 -0.000437631580 -1168.58450757953 -0.000143456133 -1168.58452275668 -0.000015177155 -1168.58466891761 -0.000146160932 -1168.58467218737 -0.000003269757 -1168.58467051919 0.000001668175 -1168.58467324218 -0.000002722990 -1168.58467329292 -0.000000050737 -1168.58467329631 -0.000000003393 -1168.58467329645 -0.000000000136 -1168.58467329656 -0.000000000109 -1168.58467329656 0.000000000003 -1168.58467330 18 1.164209527751e+03 -7.462715446745e+03 2.764692784693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. -1.57169272e+00 1.50268892e-01 3.64432593e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006616722 -0.015275900 0.006572635 0.018174235 0.013551084 0.004868036 0.010565095 -0.025231893 0.000889185 0.005743389 0.033635984 0.004920068 -0.034524927 -0.055985556 -0.011256169 0.023966037 0.046216262 -0.042587664 -0.006596616 0.018981239 -0.014752249 0.007058887 -0.003967759 0.013067216 -0.004065380 -0.003427135 -0.001818695 -0.011188446 0.001622914 -0.002701075 0.001724144 -0.014360438 0.017899033 -0.003098032 -0.010602367 -0.004037892 0.007938758 -0.005868746 0.014440424 -0.010336685 0.001373194 0.011622285 -0.005876931 0.006778215 -0.018064230 -0.000082967 0.002601510 -0.004737114 -0.002071607 0.016085124 0.001693141 0.040302035 0.043464019 0.010914492 -0.002298268 -0.003905133 0.004125050 -0.019333085 -0.037749119 0.028737011 -0.007011230 0.002728883 0.003610491 0.006963504 0.000891496 0.001195241 0.008224929 -0.009861077 -0.008054250 0.007359102 -0.019149402 -0.005608562 -0.008140951 0.006664532 -0.007753247 0.001212069 -0.000692050 0.004012607 0.000281430 0.002488161 -0.000284179 0.003074145 0.002722955 -0.000997430 -0.004673447 0.002560325 -0.003679866 0.003061400 0.002012312 0.001507744 -0.003959169 0.000299141 -0.000567896 -0.001535636 0.005991817 -0.001569161 0.005609833 0.010873709 -0.003199674 -0.001098462 0.005947629 0.004113607 -0.005922651 -0.001800953 0.000258166 0.001406143 -0.010560197 -0.000331675 -0.008847954 -0.006016422 -0.004831164 0.001717897 0.001271025 0.004515480 0.000358310 -0.008967436 -0.000444443 -0.003737078 0.000640547 -0.002040028 0.000504001 -0.004475878 -0.000989461 -0.002306592 0.001950983 0.005848506 0.003551384 0.002755064 -0.001361487 0.000765974 -0.002303469 0.000288919 0.003842844 0.003211248 -0.000399051 -0.006269974 0.002505529 -0.000282892 -0.002557440 -0.001874986 -0.000749067 -0.001233085 0.003186742 0.000836057 0.000337003 0.002289588 -0.000418895 0.001116777 0.001510940 -0.002193122 -0.001475988 -0.004736257 -0.000224756 0.055985556 0.012259140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.61357762824 -1168.61356797018 0.000009658062 -1168.61379838095 -0.000230410772 -1168.61379674081 0.000001640140 -1168.61379993504 -0.000003194225 -1168.61380162403 -0.000001688999 -1168.61380198278 -0.000000358747 -1168.61380198646 -0.000000003680 -1168.61380198659 -0.000000000124 -1168.61380198662 -0.000000000037 -1168.61380198672 -0.000000000103 -1168.61380199 11 1.163074618438e+03 -7.374768063647e+03 2.721334780347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828491 -18.805924 -18.783154 -18.761358 -18.757357 -18.747804 -13.997364 -10.043014 -10.032309 -9.971810 -9.970918 -9.963675 -9.948989 -9.938969 -9.937251 -9.928454 -9.928202 -9.925145 -9.908788 -9.906242 -9.902080 -9.879463 -9.875680 -9.868368 -1.026385 -1.007370 -0.954010 -0.931072 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85927 0.95148 0.88735 1.19189 1.10906 1.13707 0.38660 0.31168 0.29383 1.13233 0.85930 0.94321 0.88798 1.09628 1.12118 1.23030 0.30436 0.26026 0.44138 1.13227 0.85946 0.93745 0.93104 1.19781 0.97326 1.29505 0.41945 0.21906 0.48299 1.13225 0.85958 0.93743 0.89930 1.14549 1.03313 1.29522 0.34550 0.29835 0.49417 1.13242 0.85920 0.96814 0.84987 1.18528 1.17053 1.06476 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85925 0.95301 0.90355 1.17724 1.10074 1.13227 0.38102 0.31828 0.31646 1.13242 0.85923 0.94926 0.90743 1.08927 1.09122 1.22692 0.32716 0.24801 0.44889 1.13233 0.85943 0.93998 0.93464 1.14500 0.96429 1.33328 0.38601 0.25388 0.52730 1.13235 0.85948 0.94439 0.91604 1.11599 0.99547 1.32794 0.33824 0.29024 0.52217 1.13250 0.85915 0.96866 0.87994 1.18254 1.14384 1.05586 0.34796 0.31683 0.37801 1.13251 0.85919 0.97159 0.86666 1.09658 1.15767 1.12863 0.39233 0.30061 0.37121 1.15944 0.83081 0.83445 0.75895 0.96861 0.92481 1.10411 0.14793 0.08848 0.29005 1.17439 0.81389 0.73116 0.66185 0.87396 0.93272 0.78885 0.08128 0.17762 0.01803 1.17452 0.81391 0.74868 0.57776 0.88266 0.71001 0.93149 0.05156 0.02360 0.13511 1.17429 0.81419 0.72613 0.63598 0.87239 0.93560 0.86036 0.13321 0.25685 0.07955 1.17436 0.81420 0.73596 0.62858 0.82136 0.92224 0.88281 0.14163 0.20728 0.12907 1.17441 0.81399 0.75738 0.35784 0.84131 0.89557 0.84484 -0.02128 -0.13673 0.03726 1.17434 0.81422 0.73553 0.63899 0.91589 0.78404 0.93540 0.14338 0.06429 0.19148 1.17446 0.81403 0.75489 0.56207 0.82274 0.93976 0.81712 0.16125 0.19937 0.15594 1.17441 0.81400 0.74009 0.76283 0.70380 0.97753 0.91005 0.06856 0.22343 0.15084 1.17450 0.81374 0.74006 0.56359 0.85345 0.73720 0.91241 0.00184 -0.01181 0.02603 1.17436 0.81411 0.72585 0.55757 0.87051 0.91600 0.81805 0.02022 0.10938 0.02870 1.17464 0.81372 0.80288 0.30766 0.89794 0.79220 0.74189 0.07001 0.07173 0.15495 1.17448 0.81401 0.74257 0.56880 0.92875 0.70628 0.89605 0.20492 0.02293 0.08273 1.17470 0.81400 0.81686 0.21379 0.73830 0.92222 0.75648 0.11492 0.01505 0.09849 1.17424 0.81427 0.72172 0.71718 0.89300 0.91369 0.90260 0.18665 0.21256 0.21332 1.17423 0.81430 0.72305 0.71138 0.87252 0.93351 0.90585 0.15592 0.24844 0.21477 1.17422 0.81428 0.72377 0.70385 0.92313 0.93410 0.86309 0.21754 0.24440 0.13814 1.17416 0.81434 0.72758 0.71818 0.94189 0.85966 0.94746 0.22016 0.14750 0.21728 0.51280 0.18659 0.51265 0.22233 0.51290 0.27167 0.50861 0.24189 0.51564 0.24659 0.51628 0.25364 0.50885 0.28830 0.51224 0.25089 0.51260 0.23096 0.50198 0.20271 0.51390 0.25108 0.51331 0.25744 0.51739 0.22351 0.51074 0.27164 0.50839 0.26353 0.51323 0.25174 0.50757 0.25115 0.51069 0.28352 0.51242 0.23955 0.50649 0.24912 0.50856 0.25410 0.51137 0.27456 0.47371 0.16636 0.50595 0.24829 0.50016 0.23587 0.50457 0.25253 0.48061 0.16837 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274249 -0.279822 -0.476136 -0.442298 -0.265283 -0.276976 -0.107646 -0.253763 -0.049318 -0.488532 -0.457486 0.435422 -0.397558 -0.401634 -0.525537 0.188984 -0.034744 0.172376 -0.141526 0.335179 -0.749229 -0.753977 -0.736508 -0.768212 0.300609 0.265020 0.215432 0.249500 0.237766 0.230086 0.202851 0.236877 0.256440 0.295307 0.235022 0.229257 0.259102 0.217620 0.228075 0.235030 0.241277 0.205790 0.248037 0.244384 0.237344 0.214067 0.359934 0.245757 0.263972 0.242904 0.351016 0.00000 -1.98661021e+00 4.06577338e-01 8.91364556e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0495 1.0334 0.2266 5.1591 -146.9372 -135.3656 -148.3720 -6.3370 -4.2149 4.4961 -3.3789 8.1927 -4.8137 -6.3370 -4.2149 4.4961 -161.4268 32.9685 7.9399 -54.1644 4.9725 -0.8107 1.2709 12.4426 -21.9678 -9.3800 -7333.7176 -1649.3904 -2388.6276 -228.9303 -326.3000 -112.4893 -266.5760 -226.2707 -297.4457 -1634.8704 -1574.5032 -617.0854 -75.3692 -75.0193 -19.5575 0 -1168.613802 5.149E-9 1.944E-5 -2.5121551,6.0910376,-3.5788825,-4.7114252,-3.133665,3.3427773 C01 [X(C17H27N1O6)] -1.9866102 0.4065773 0.0891365 @ 0.000003818 0.000070471 0.000016350 -0.000002733 -0.000004636 0.000019932 0.000004771 -0.000011823 -0.000015848 -0.000017929 -0.000012579 -0.000009302 0.000009995 -0.000009907 0.000004535 0.000009280 0.000032946 -0.000020224 -0.000046479 0.000022049 0.000022350 0.000066762 0.000036114 0.000004329 -0.000022708 -0.000085507 -0.000050377 -0.000032153 0.000030680 -0.000027204 0.000028723 -0.000005387 0.000037205 -0.000041819 -0.000014359 0.000008404 0.000004621 -0.000025521 -0.000013204 0.000042542 -0.000012360 0.000008203 0.000055513 0.000012122 -0.000024582 0.000029871 -0.000020307 0.000044694 0.000008171 0.000011079 -0.000041879 -0.000030771 0.000026686 -0.000018288 -0.000001761 0.000011898 0.000005000 -0.000031526 -0.000030872 0.000018614 0.000010148 -0.000010117 0.000035914 -0.000021625 0.000000260 -0.000002434 0.000006836 0.000002411 0.000007834 0.000020708 -0.000002508 -0.000007749 -0.000010108 -0.000000635 -0.000002654 0.000008009 0.000013557 0.000011616 0.000000799 0.000004164 0.000004849 0.000014423 0.000000563 0.000011653 -0.000004329 -0.000008116 -0.000009464 0.000005024 0.000007238 -0.000005313 -0.000008570 0.000001239 0.000002117 0.000004067 0.000004524 -0.000002147 -0.000009982 0.000014613 0.000008360 -0.000002154 0.000001995 0.000007923 -0.000009940 -0.000003777 -0.000004414 0.000003143 -0.000001457 0.000013663 -0.000004723 -0.000012877 0.000002643 0.000000103 -0.000000412 -0.000009367 -0.000000526 -0.000002457 -0.000009941 -0.000012013 0.000000497 -0.000008206 0.000002576 -0.000011975 -0.000006240 -0.000002259 -0.000002128 0.000005956 0.000008406 -0.000008684 0.000003987 -0.000003035 -0.000006461 -0.000002149 0.000000615 -0.000000385 0.000001168 -0.000008388 0.000002982 -0.000003193 -0.000002096 -0.000019216 -0.000008692 -0.000011477 0.000002274 -0.000006151 -0.000010691 0.000000936 -0.000000131 0.000002201 0.000007593 -0.000004293 -0.000001326 0.000005572 0.000006152 314.1849999999998 AuxInfo=1/0/N:21,22,23,24,14,10,13,11,15,17,19,20,12,9,8,18,16,7,4,6,5,3,2,1/E:(1,2)/CRV:5.3,12.3,13.3,16.3,20.1,21.1/rA:51OOOOO1O1NCCCCC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;s2s12;s3;s16;s2s5s16;s4s16;s1s6;s17;s17;s19;s20;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000185847 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H27NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:21,22,23,24,14,10,13,11,15,17,19,20,12,9,8,18,16,7,4,6,5,3,2,1/E:(1,2)/CRV:5.3,12.3,13.3,16.3,20.1,21.1/rA:51OOOOO1O1NCCCCC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;s2s12;s3;s16;s2s5s16;s4s16;s1s6;s17;s17;s19;s20;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26643.inp" -scrdir="/scratch/" chk=000185847-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 000185847 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000089 0.072706 0.024244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.896512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.7448350143 294 684 294 92 92 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 C17H27NO6 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 0 314.1849999999998 AuxInfo=1/0/N:21,22,23,24,14,10,13,11,15,17,19,20,12,9,8,18,16,7,4,6,5,3,2,1/E:(1,2)/CRV:5.3,12.3,13.3,16.3,20.1,21.1/rA:51OOOOO1O1NCCCCC3CC3CCCC3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s7s10;s8;s7;s12s13;s2s12;s3;s16;s2s5s16;s4s16;s1s6;s17;s17;s19;s20;s8;s9;s10;s10;s11;s11;s13;s13;s14;s15;s15;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535447 0.1571426 0.1345538 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= 19701 NPrTT= 99375 LenC2= 17270 LenP2D= 53136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.30D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 283 283 283 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1168.07063116984 -1168.24326696212 -0.172635792282 -1168.35247793301 -0.109210970896 -1167.44746250471 0.905015428304 -1168.53535616082 -1.087893656112 -1168.58656127770 -0.051205116883 -1168.61228559854 -0.025724320838 -1168.61347154937 -0.001185950829 -1168.61352641288 -0.000054863510 -1168.61355359472 -0.000027181839 -1168.61374763951 -0.000194044795 -1168.61375076267 -0.000003123159 -1168.61374872531 0.000002037365 -1168.61375194630 -0.000003220987 -1168.61375201940 -0.000000073100 -1168.61375202396 -0.000000004562 -1168.61375202418 -0.000000000218 -1168.61375202420 -0.000000000021 -1168.61375202424 -0.000000000041 -1168.61375202 19 1.163074967071e+03 -7.374768765430e+03 2.721335211320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 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= 939523288 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= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.75D+02 6.44D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 9.76D+01 1.86D+00. 153 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.06D-01 3.37D-02. 153 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 6.70D-05 5.91D-04. 88 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 5.06D-09 4.90D-06. 4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 5.29D-13 6.42D-08. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 7.63D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.312 15.798 217.283 4.226 -8.731 178.690 331.189 24.563 374.218 17.536 -37.707 331.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9263.400S 2017-10-10T08:49:16.000+02:00 -18.82846 -18.80592 -18.78314 -18.76135 -18.75736 -18.74780 -13.99734 -10.04300 -10.03230 -9.97182 -9.97092 -9.96368 -9.94899 -9.93898 -9.93725 -9.92846 -9.92820 -9.92515 -9.90879 -9.90624 -9.90207 -9.87946 -9.87568 -9.86835 -1.02637 -1.00737 -0.95400 -0.93107 -0.93006 -0.91532 -0.87049 -0.75617 -0.73275 -0.72365 -0.69080 -0.68273 -0.66803 -0.66223 -0.62971 -0.60926 -0.60495 -0.55795 -0.55397 -0.53605 -0.52737 -0.51086 -0.50558 -0.49585 -0.48104 -0.46145 -0.45241 -0.44186 -0.43632 -0.42835 -0.42166 -0.41342 -0.41038 -0.40630 -0.40140 -0.39424 -0.38861 -0.38402 -0.38092 -0.37169 -0.36831 -0.36360 -0.35794 -0.34804 -0.34602 -0.34235 -0.33478 -0.33334 -0.33201 -0.32509 -0.32241 -0.31653 -0.31522 -0.31424 -0.29921 -0.29670 -0.29174 -0.28635 -0.28233 -0.27467 -0.26645 -0.25915 -0.24896 -0.23513 -0.23035 -0.22961 -0.20418 -0.17217 -0.06459 -0.05964 -0.04630 0.03770 0.04226 0.04726 0.06249 0.06963 0.08316 0.09017 0.09141 0.09760 0.10180 0.10571 0.10990 0.11304 0.11894 0.12285 0.12638 0.13119 0.13220 0.13571 0.14112 0.14408 0.14513 0.15139 0.15450 0.15682 0.16100 0.16122 0.16903 0.17141 0.17285 0.17395 0.17676 0.17938 0.18508 0.18682 0.19474 0.19678 0.20127 0.20617 0.20933 0.21764 0.22132 0.22454 0.22670 0.22947 0.23658 0.24508 0.25049 0.25662 0.25886 0.26236 0.26712 0.26926 0.28063 0.28358 0.28557 0.29396 0.29517 0.30210 0.30595 0.31143 0.33190 0.33484 0.34002 0.34765 0.35549 0.35994 0.36079 0.37132 0.37598 0.37955 0.38676 0.39285 0.39743 0.40625 0.41183 0.41357 0.42121 0.42579 0.43561 0.44223 0.44632 0.45515 0.45926 0.47259 0.48381 0.48482 0.49474 0.49908 0.50451 0.50914 0.51702 0.53309 0.54067 0.54969 0.55152 0.57178 0.58099 0.59289 0.61172 0.64184 0.65166 0.65517 0.66404 0.66814 0.69405 0.70252 0.71663 0.72675 0.75491 0.76958 0.78675 0.79924 0.82433 0.82621 0.83779 0.85285 0.86175 0.87081 0.87794 0.89212 0.89336 0.90340 0.90759 0.91740 0.93513 0.94324 0.94725 0.95329 0.97074 0.97284 0.98157 1.00771 1.01283 1.02000 1.03008 1.04324 1.04906 1.05906 1.06871 1.07729 1.08310 1.09305 1.10242 1.10749 1.11717 1.14341 1.14503 1.14802 1.15312 1.16373 1.17012 1.17963 1.19521 1.19943 1.20587 1.23712 1.24594 1.25846 1.27977 1.29777 1.32285 1.32560 1.34678 1.37427 1.41110 1.43502 1.45890 1.57679 1.67102 1.69159 1.75635 1.77330 1.80285 1.83866 22.37025 22.37578 22.39784 22.50043 22.54837 22.55654 22.58808 22.59079 22.60876 22.61224 22.63935 22.64859 22.66032 22.66681 22.67620 22.68564 22.72216 31.54884 41.51447 41.51824 41.51907 41.53273 41.56241 41.58802 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 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274290 -0.279875 -0.476146 -0.442259 -0.265362 -0.277037 -0.107577 -0.253481 -0.049338 -0.488434 -0.457577 0.435234 -0.397702 -0.401703 -0.525548 0.188898 -0.034596 0.172703 -0.141726 0.335332 -0.749310 -0.754019 -0.736485 -0.768304 0.300565 0.264951 0.215421 0.249504 0.237772 0.230100 0.202863 0.236927 0.256484 0.295355 0.235019 0.229213 0.259176 0.217628 0.228076 0.235016 0.241269 0.205793 0.248053 0.244386 0.237335 0.214063 0.359945 0.245768 0.263983 0.242925 0.351012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.274290 -0.279875 -0.116201 -0.091247 -0.265362 -0.277037 -0.107577 0.047084 0.215613 -0.023510 0.010295 0.435234 0.042088 -0.145219 0.004825 0.188898 0.194617 0.172703 0.117450 0.335332 -0.068590 -0.058904 -0.040702 -0.015628 0.00000 -1.94332072e+00 -5.28981380e-01 2.55639073e-01 2.25312314e+02 1.57977782e+01 2.17282998e+02 4.22621634e+00 -8.73081073e+00 1.78689613e+02 -8.8655 -3.7220 -0.0011 -0.0011 -0.0010 6.7928 20.3280 25.7008 28.7517 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 19.3715 25.0284 28.6165 51.7500 67.0585 75.7122 78.5231 89.9915 94.6581 98.5893 100.8629 108.6369 131.7444 163.6608 179.6688 202.6142 207.9950 216.4966 227.2980 237.2039 239.1580 268.4578 278.2658 283.3325 297.6613 308.3338 331.9804 353.2540 366.3845 370.7080 381.7871 401.8157 413.7078 438.6333 441.7384 464.1981 481.2363 522.8837 562.6900 569.3768 580.0011 600.2945 612.9630 630.5460 655.9430 691.7584 706.4297 739.0567 781.7672 795.5488 836.6410 853.2319 857.3812 873.2499 877.4138 881.6621 919.5876 924.3085 929.4699 934.4128 944.8108 963.7921 969.2665 975.9131 992.3526 999.7078 1000.7026 1019.0400 1032.5873 1043.2503 1045.3266 1060.9885 1090.5304 1099.1513 1107.4601 1115.6408 1127.1776 1148.0231 1149.5500 1157.2248 1170.0755 1177.0205 1180.8481 1204.3442 1220.1265 1225.6369 1256.5397 1265.5454 1273.6325 1279.6054 1297.3976 1301.7146 1311.9018 1312.8740 1320.4549 1324.8247 1334.5539 1341.8925 1350.0511 1361.3361 1370.3510 1375.7586 1379.8301 1381.7314 1393.8448 1452.8429 1454.5430 1456.7324 1465.4021 1469.5941 1471.2059 1472.1579 1473.8944 1476.8037 1481.6656 1486.5061 1495.9385 1601.2645 1637.9829 1657.9668 2887.3421 2975.1871 2981.8708 2982.9099 2986.1367 3003.1094 3005.6842 3007.9474 3015.7265 3017.7081 3026.0552 3058.4904 3062.4068 3065.8524 3074.5052 3077.1672 3081.9945 3086.4600 3088.6482 3095.0454 3100.6270 3101.6338 3117.0384 3139.3944 3164.4551 3467.4266 3507.6525 4.3687 4.5361 4.2823 3.9822 2.9046 3.9590 5.1723 3.8555 3.8706 1.6074 2.1940 5.1852 3.3456 3.6705 3.4589 3.8221 3.3936 1.1522 2.4931 1.5588 1.1566 4.0316 2.9246 3.0716 3.6510 2.2931 2.8324 2.6925 3.5347 2.2725 1.7620 2.1319 2.7476 1.4877 2.3236 3.1922 2.9515 4.3462 3.9328 3.7339 3.7623 4.5657 3.9301 4.1800 2.7587 5.4263 4.3833 4.7253 2.7284 3.2852 1.9477 3.3399 3.0047 3.9528 2.5825 2.5966 1.2904 1.8258 3.2298 3.4451 2.5364 1.6225 2.9211 2.7621 1.7768 2.4497 2.1720 1.7376 1.6381 1.8099 1.7600 2.3316 2.5470 2.0548 2.3746 3.4893 2.8500 1.2068 2.2357 2.7915 1.3998 1.5668 2.0160 3.0592 1.3087 1.7780 1.5388 1.4441 1.2270 1.4817 1.3865 1.3924 1.3981 1.2912 1.3735 1.4504 1.3283 1.3015 1.6630 1.9286 1.1729 1.2177 1.2217 1.2419 1.2053 1.0846 1.0557 1.0635 1.1233 1.0536 1.0462 1.0511 1.0495 1.0829 1.0865 1.0526 1.0498 9.0235 9.8831 7.2221 1.0709 1.0361 1.0378 1.0876 1.0353 1.0655 1.0379 1.0629 1.0837 1.0856 1.0619 1.0870 1.0886 1.0980 1.1001 1.0994 1.0989 1.0943 1.1028 1.1004 1.0941 1.1000 1.1060 1.1026 1.0970 1.0650 1.0651 0.0010 0.0017 0.0021 0.0063 0.0077 0.0134 0.0188 0.0184 0.0204 0.0092 0.0132 0.0361 0.0342 0.0579 0.0658 0.0924 0.0865 0.0318 0.0759 0.0517 0.0390 0.1712 0.1334 0.1453 0.1906 0.1284 0.1839 0.1980 0.2796 0.1840 0.1513 0.2028 0.2771 0.1686 0.2671 0.4053 0.4027 0.7001 0.7336 0.7132 0.7457 0.9694 0.8700 0.9792 0.6993 1.5299 1.2888 1.5207 0.9825 1.2250 0.8033 1.4326 1.3014 1.7759 1.1714 1.1892 0.6429 0.9190 1.6440 1.7722 1.3340 0.8880 1.6169 1.5499 1.0309 1.4425 1.2815 1.0631 1.0290 1.1606 1.1331 1.5464 1.7847 1.4626 1.7159 2.5588 2.1335 0.9371 1.7407 2.2025 1.1291 1.2789 1.6563 2.6143 1.1479 1.5737 1.4315 1.3627 1.1727 1.4295 1.3750 1.3901 1.4177 1.3113 1.4110 1.4999 1.3938 1.3808 1.7858 2.1059 1.2978 1.3579 1.3705 1.3969 1.3796 1.3488 1.3160 1.3297 1.4213 1.3407 1.3341 1.3421 1.3433 1.3915 1.4053 1.3704 1.3842 13.6318 15.6230 11.6968 5.2602 5.4037 5.4370 5.7014 5.4390 5.6617 5.5244 5.6659 5.8070 5.8248 5.7290 5.9910 6.0150 6.0810 6.1269 6.1335 6.1499 6.1420 6.1984 6.2104 6.1974 6.2346 6.3315 6.4028 6.4724 7.5444 7.7209 0.4754 0.3140 0.0499 0.7084 1.6403 0.3795 3.0292 5.5861 0.7708 3.2632 1.2374 0.5819 0.2713 3.2447 4.8690 4.4509 1.6469 1.6713 1.9389 1.7172 2.4407 12.5135 6.2127 2.4868 2.8860 3.8554 39.5881 1.4423 10.5339 21.8387 32.6194 7.6422 1.8612 108.2482 53.1859 2.7037 26.5284 2.2539 1.4635 33.8298 19.0356 5.3423 5.7700 1.8128 6.8126 1.0410 21.6457 17.3731 52.6429 40.6603 6.2788 12.7342 9.7047 3.5968 8.3702 29.1109 3.3319 8.5166 4.1159 24.6661 1.2456 2.5085 53.9345 76.1186 2.2245 3.1512 86.0496 0.4278 60.5649 13.6067 4.6642 12.2407 54.6490 29.1193 190.8769 29.4317 32.5872 10.4863 2.7578 87.7884 40.8932 50.8697 4.0208 238.9803 23.2538 2.8470 24.7454 4.4820 1.8636 11.3311 2.9762 15.7629 29.0028 2.0770 5.2194 1.2435 3.3086 4.7813 13.9757 8.5347 42.0971 27.4515 20.9522 64.6864 18.4160 7.1322 22.6687 15.9196 13.9677 2.3727 5.3824 2.7748 13.0549 1.9080 14.2854 10.4912 12.9702 145.3592 169.9637 6.1868 79.3395 25.6549 15.4928 43.7667 30.0437 52.7748 2.2513 19.9631 4.5585 9.0064 17.2653 7.9063 5.1361 45.0011 20.7321 11.2866 29.1812 59.7759 29.3054 21.8061 9.8979 16.7681 6.4873 8.0554 8.3929 39.7647 20.3418 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 0.04 0.08 0.02 -0.03 -0.03 0.04 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