Gaussian 09 GINC-KIMIK2067 CBGUSER 000259029 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:14,24,16,21,13,18,10,12,11,9,23,19,20,17,22,15,7,6,5,8,4,3,2,1/CRV:4.3,6.3,13.3,14.3,15.3,16.3/rA:54OOOCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1;s17;s18;s2s20s21;s3s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s19;s20;s21;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6043.inp" -scrdir="/scratch/" chk=000259029.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259029 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R57 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 19 20 20 21 21 23 23 24 24 24 8 19 22 24 23 51 5 8 9 14 6 10 25 7 13 26 11 15 27 12 28 11 29 30 12 31 32 33 34 35 36 16 37 38 39 40 41 17 18 17 42 43 20 21 44 23 45 46 22 47 22 48 49 50 52 53 54 1.4424 1.4478 1.38 1.4471 1.4327 0.9816 1.5644 1.5618 1.5381 1.5336 1.5323 1.5387 1.1211 1.5581 1.5349 1.1162 1.5465 1.514 1.1223 1.551 1.1064 1.5396 1.105 1.1058 1.5467 1.1004 1.1028 1.1083 1.107 1.1038 1.0994 1.5322 1.1055 1.1065 1.0988 1.0945 1.0951 1.4155 1.4 1.5057 1.1123 1.1099 1.3977 1.3982 1.0922 1.5307 1.1026 1.1044 1.406 1.0872 1.398 1.0828 1.1057 1.1075 1.0937 1.0976 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 8 22 23 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 29 5 5 5 12 12 31 7 7 7 9 9 33 8 8 8 10 10 35 6 6 6 16 16 37 4 4 4 39 39 40 7 7 17 13 13 13 17 17 42 15 15 16 15 15 21 1 1 1 23 23 45 17 17 22 18 18 22 2 2 20 3 3 3 19 19 49 2 2 2 52 52 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 24 51 8 9 14 9 14 14 6 10 25 10 25 25 7 13 26 13 26 26 11 15 27 15 27 27 4 12 28 12 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 17 18 18 17 42 43 42 43 43 16 20 20 21 44 44 23 45 46 45 46 46 22 47 47 22 48 48 20 21 21 19 49 50 49 50 50 52 53 54 53 54 54 114.3836 117.7425 109.6996 99.9168 107.7214 114.1159 115.4498 109.1278 110.2815 110.131 104.0349 108.2023 119.8148 107.3433 106.8268 107.2981 112.8326 109.8077 109.0725 109.157 108.614 110.7221 110.9276 107.9526 112.7765 107.6997 106.504 107.0173 111.19 108.9909 105.1653 112.2594 112.0833 110.2314 110.6322 110.1597 110.0541 109.7917 105.8855 104.38 111.832 111.389 111.7242 111.0589 106.5627 113.1933 109.2547 109.6339 109.5491 108.989 105.9663 106.7756 109.6794 111.3656 110.8773 111.3725 106.8091 109.8564 110.4861 110.4503 109.8577 110.1791 105.9475 110.1877 112.1214 111.6564 108.0867 106.6028 107.9608 120.8839 120.1957 118.8474 113.901 109.6205 109.4422 108.2148 109.8509 105.4639 122.5455 120.0886 117.3584 122.0405 119.6718 118.2876 103.703 109.1016 109.8108 112.3788 111.7139 109.9311 119.3898 121.6029 119.0073 117.9857 120.0587 121.9554 112.6817 125.6783 121.6398 110.8017 103.0089 109.4259 112.1397 110.9357 110.246 110.3463 101.8386 110.3356 110.9933 111.9007 110.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 19 19 19 8 8 8 24 24 22 22 22 51 51 51 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 11 11 27 27 1 1 1 4 4 4 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 7 7 18 18 7 7 17 17 13 13 42 42 43 43 15 15 16 16 15 15 44 44 1 1 1 45 45 45 46 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 19 19 19 22 22 24 24 24 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 4 12 28 23 45 46 20 21 52 53 54 19 49 50 6 10 25 6 10 25 6 10 25 1 12 28 1 12 28 1 12 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 7 13 26 7 13 26 7 13 26 12 31 32 12 31 32 12 31 32 11 15 27 11 15 27 11 15 27 16 37 38 16 37 38 16 37 38 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 10 35 36 10 35 36 10 35 36 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 17 42 43 17 42 43 17 42 43 16 20 16 20 21 44 21 44 15 20 15 20 15 20 22 47 22 47 22 48 22 48 3 49 50 3 49 50 3 49 50 2 21 2 21 2 20 2 20 -166.1501 79.5147 -44.5304 175.4578 -64.5979 55.9461 -179.9577 -0.1166 -61.9645 -179.8776 62.2089 62.8834 -177.015 -59.7516 174.0098 44.4061 -68.9412 -65.0705 165.3258 51.9785 57.7322 -71.8715 174.7812 -155.4775 -37.1436 84.9851 89.3456 -152.3205 -30.1918 -35.5003 82.8335 -155.0377 57.8355 -64.1204 179.1492 168.4637 46.5078 -70.2226 -67.2905 170.7535 54.0231 171.2044 -68.3632 52.9392 60.4127 -179.1549 -57.8525 -67.3985 53.0339 174.3363 64.0781 -175.7588 -54.4432 -175.4076 -55.2445 66.0711 -53.504 66.6591 -172.0253 -34.7611 -155.7149 85.1601 -158.274 80.7722 -38.3528 79.5687 -41.3851 -160.5102 -57.2494 176.7482 60.4134 -179.7768 54.2208 -62.114 61.6918 -64.3105 179.3546 175.9523 54.589 -62.3057 -64.9087 173.728 56.8334 53.9619 -67.4014 175.704 53.628 -68.7342 175.5459 178.5902 56.2279 -59.492 -64.1893 173.4484 57.7285 -23.9285 159.2152 -148.7786 34.3651 93.2964 -83.5599 132.3952 12.1892 -105.8256 16.9096 -103.2964 138.6888 -105.3331 134.4608 16.4461 -54.0704 68.1277 -176.3485 68.2268 -169.5751 -54.0512 -175.603 -53.405 62.1189 10.935 130.3688 -110.8399 131.9605 -108.6058 10.1856 -109.2079 10.2258 129.0172 43.3864 -78.0099 166.7749 165.1257 43.7293 -71.4859 -78.5175 160.0862 44.871 3.1456 -177.8802 -179.9564 -0.9822 177.9437 -1.9092 1.0237 -178.8291 -12.8582 168.1411 109.3156 -69.685 -136.0244 44.975 0.3559 -179.7015 179.3823 -0.6751 -0.4145 179.7086 179.4403 -0.4366 -93.2361 152.2739 28.5175 149.0758 34.5857 -89.1706 24.9662 -89.5238 146.7199 -179.883 0.2686 0.1729 -179.6755 179.9276 -0.2446 -0.198 179.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 17394 LenP2D= 53986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.97D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00258 0.00362 0.00451 0.00488 0.00596 0.00796 0.00941 0.01015 0.01069 0.01086 0.01120 0.01214 0.01488 0.01548 0.01646 0.01957 0.02046 0.02061 0.02073 0.02098 0.02108 0.02113 0.02290 0.02411 0.03007 0.03338 0.03507 0.03723 0.03860 0.03933 0.04326 0.04454 0.04572 0.04702 0.04824 0.04904 0.05000 0.05049 0.05108 0.05256 0.05314 0.05349 0.05524 0.05575 0.05633 0.05667 0.05744 0.05761 0.05891 0.05939 0.06095 0.06212 0.06908 0.07092 0.07183 0.07392 0.07896 0.07930 0.08119 0.08327 0.08473 0.09557 0.09912 0.09979 0.10589 0.10997 0.11087 0.11537 0.11760 0.11990 0.13185 0.13363 0.13671 0.13884 0.15419 0.15858 0.15991 0.15997 0.16000 0.16000 0.16003 0.16014 0.16046 0.16150 0.16514 0.17001 0.18352 0.18770 0.19343 0.20793 0.21288 0.22017 0.22168 0.22535 0.23256 0.24272 0.24489 0.24719 0.24970 0.25311 0.26252 0.26813 0.27138 0.27201 0.27706 0.28063 0.28288 0.28554 0.28743 0.29036 0.29371 0.30871 0.31212 0.31342 0.31578 0.31813 0.32028 0.32355 0.32606 0.32822 0.32842 0.32935 0.32971 0.32990 0.33029 0.33077 0.33125 0.33185 0.33202 0.33278 0.33413 0.33639 0.33762 0.33813 0.33952 0.33997 0.34183 0.34333 0.34395 0.34471 0.34697 0.35111 0.35670 0.38414 0.38688 0.39202 0.39543 0.41121 0.41518 0.44032 0.45361 0.45706 0.46557 0.49445 0.51879 RFO step: Lambda=-5.89566511D-08. 1 2 0.00103164 0.00000052 0.00000037 0.00000007 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 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.77386 2.78231 2.65936 2.76506 2.76921 1.87763 2.95327 2.93365 2.92216 2.93275 2.90685 2.93440 2.10929 2.95264 2.91709 2.10025 2.94302 2.90587 2.10951 2.96005 2.10841 2.93573 2.09924 2.09298 2.96529 2.08678 2.09069 2.09290 2.09051 2.08999 2.08724 2.91440 2.09140 2.09726 2.08505 2.08417 2.08660 2.70323 2.67611 2.88687 2.09829 2.09193 2.66680 2.66908 2.06913 2.89105 2.09870 2.10115 2.66949 2.07120 2.67330 2.06755 2.08457 2.09857 2.09362 2.07894 2.09368 1.98627 2.04659 1.85033 1.72897 1.89301 1.98098 2.01320 1.91172 1.92979 1.96348 1.81753 1.85264 2.09603 1.85620 1.86301 1.89079 1.98289 1.90461 1.90700 1.89983 1.87740 1.95201 1.94743 1.83865 1.99064 1.85530 1.86858 1.94086 1.99145 1.88858 1.82775 1.89958 1.91374 1.94775 1.90123 1.93224 1.90097 1.91325 1.86629 1.81609 1.95452 1.93409 1.95550 1.93670 1.86840 1.96956 1.90596 1.91826 1.92779 1.88420 1.85449 1.84141 1.90009 1.95247 1.94088 1.95279 1.87653 1.92315 1.92912 1.90562 1.91233 1.92368 1.86927 1.90903 1.95237 1.95841 1.88929 1.87329 1.87852 2.11251 2.11494 2.05471 1.97775 1.89717 1.92957 1.89296 1.91142 1.85017 2.12821 2.09170 2.06307 2.14148 2.08688 2.05482 1.84239 1.93563 1.91416 1.94002 1.92608 1.90501 2.11847 2.10219 2.06252 2.07309 2.08885 2.12125 2.01677 2.17949 2.08692 1.93320 1.85306 1.93576 1.92946 1.90859 1.90316 1.94493 1.83604 1.94475 1.91347 1.90974 1.91360 -2.99813 1.22251 -0.91272 2.93352 -1.24673 0.85861 -3.13503 0.00332 -1.06992 3.14101 1.06868 0.83401 2.92936 -1.28865 3.11127 0.81433 -1.14864 -1.06558 2.92066 0.95769 1.08647 -1.21047 3.10974 -2.90143 -0.74250 1.30291 1.36603 -2.75823 -0.71282 -0.82420 1.33473 -2.90304 0.96569 -1.13382 3.10191 2.88543 0.78591 -1.26154 -1.21687 2.96680 0.91934 2.99020 -1.19997 0.91338 1.07618 -3.11399 -1.00064 -1.16122 0.93179 3.04514 1.05285 -3.10782 -1.01315 -3.08246 -0.95994 1.13472 -0.96828 1.15424 -3.03428 -0.57330 -2.68893 1.50930 -2.79017 1.37738 -0.70757 1.38219 -0.73344 -2.81839 -0.95441 3.07542 1.05377 -3.12295 0.90688 -1.11477 1.11462 -1.13873 3.12281 3.03071 0.91452 -1.13739 -1.13902 3.02798 0.97607 0.92070 -1.19549 3.03579 0.91196 -1.23918 3.01608 -3.14077 0.99128 -1.03665 -1.08599 3.04605 1.01813 -0.38754 2.80380 -2.62034 0.57101 1.61571 -1.47613 2.53409 0.44951 -1.62184 0.40797 -1.67661 2.53523 -1.62771 2.57090 0.49956 -0.92108 1.21790 -3.04455 1.17859 -2.96561 -0.94488 -3.06815 -0.92917 1.09156 0.10177 2.15912 -2.02529 2.21674 -2.00909 0.08969 -1.97906 0.07829 2.17707 0.80773 -1.29811 2.96107 2.93390 0.82806 -1.19593 -1.29654 2.88080 0.85681 0.07180 -3.09207 -3.11787 0.00144 3.09453 -0.04391 0.00109 -3.13734 -0.28085 2.88267 1.82737 -1.29230 -2.44413 0.71938 -0.00225 3.13792 3.11789 -0.02512 -0.00282 -3.14134 3.13567 -0.00285 -1.05085 -3.09993 1.08770 3.13228 1.08320 -1.01235 1.01612 -1.03296 -3.12851 3.13904 0.00051 -0.00116 -3.13970 -3.13625 0.00198 0.00221 3.14044 0.00004 -0.00001 0.00001 0.00001 -0.00007 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 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0.00067 -0.00003 -0.00011 0.00005 0.00005 0.00006 -0.00014 -0.00014 -0.00027 0.00013 0.00017 0.00020 0.00014 0.00018 0.00021 0.00012 0.00016 0.00019 -0.00024 -0.00034 -0.00027 -0.00030 -0.00040 -0.00032 -0.00035 -0.00045 -0.00037 -0.00012 -0.00013 -0.00015 -0.00015 -0.00017 -0.00019 -0.00006 -0.00008 -0.00009 -0.00146 -0.00154 -0.00161 -0.00137 -0.00145 -0.00151 -0.00142 -0.00151 -0.00157 0.00020 0.00051 0.00042 0.00007 0.00038 0.00029 0.00019 0.00050 0.00041 0.00004 0.00000 0.00002 0.00019 0.00015 0.00017 0.00001 -0.00002 -0.00001 -0.00045 -0.00037 -0.00047 -0.00080 -0.00073 -0.00083 -0.00069 -0.00061 -0.00071 -0.00046 -0.00034 -0.00047 -0.00022 -0.00010 -0.00024 -0.00034 -0.00023 -0.00036 0.00039 0.00038 0.00038 0.00036 0.00035 0.00035 0.00039 0.00037 0.00037 0.00104 0.00119 0.00123 0.00139 0.00119 0.00134 0.00038 0.00043 0.00039 0.00036 0.00041 0.00037 0.00032 0.00037 0.00032 -0.00012 -0.00018 -0.00018 -0.00008 -0.00015 -0.00015 -0.00006 -0.00012 -0.00012 -0.00025 -0.00034 -0.00027 -0.00027 -0.00037 -0.00030 -0.00029 -0.00039 -0.00032 0.00089 0.00089 0.00082 0.00077 0.00077 0.00069 0.00084 0.00084 0.00077 -0.00029 -0.00005 -0.00044 -0.00020 0.00005 0.00008 0.00019 0.00022 -0.00072 -0.00096 -0.00080 -0.00104 -0.00069 -0.00093 0.00004 -0.00001 0.00027 0.00023 -0.00002 0.00002 -0.00005 -0.00001 0.00014 0.00035 0.00015 0.00013 0.00034 0.00014 0.00007 0.00028 0.00008 0.00006 0.00014 0.00010 0.00018 -0.00006 -0.00015 -0.00010 -0.00018 2.77404 2.78235 2.65936 2.76508 2.76905 1.87753 2.95322 2.93370 2.92213 2.93277 2.90689 2.93443 2.10932 2.95258 2.91701 2.10030 2.94307 2.90586 2.10952 2.96002 2.10839 2.93571 2.09923 2.09296 2.96527 2.08677 2.09071 2.09292 2.09049 2.08999 2.08724 2.91439 2.09139 2.09726 2.08503 2.08419 2.08660 2.70322 2.67611 2.88685 2.09829 2.09192 2.66679 2.66907 2.06914 2.89097 2.09874 2.10113 2.66949 2.07121 2.67333 2.06754 2.08459 2.09855 2.09362 2.07893 2.09368 1.98609 2.04665 1.85010 1.72889 1.89310 1.98089 2.01321 1.91180 1.92977 1.96337 1.81747 1.85264 2.09608 1.85631 1.86301 1.89078 1.98311 1.90446 1.90714 1.89971 1.87730 1.95179 1.94754 1.83873 1.99066 1.85533 1.86858 1.94096 1.99136 1.88853 1.82766 1.89962 1.91382 1.94774 1.90127 1.93219 1.90097 1.91326 1.86631 1.81610 1.95448 1.93414 1.95554 1.93666 1.86838 1.96952 1.90590 1.91835 1.92787 1.88416 1.85447 1.84137 1.90003 1.95251 1.94088 1.95280 1.87658 1.92295 1.92911 1.90575 1.91235 1.92370 1.86932 1.90901 1.95235 1.95840 1.88924 1.87342 1.87849 2.11260 2.11486 2.05470 1.97760 1.89712 1.92964 1.89306 1.91141 1.85022 2.12815 2.09169 2.06314 2.14149 2.08686 2.05483 1.84245 1.93561 1.91408 1.94002 1.92606 1.90506 2.11850 2.10218 2.06250 2.07309 2.08882 2.12127 2.01673 2.17956 2.08689 1.93321 1.85283 1.93569 1.92956 1.90872 1.90320 1.94493 1.83600 1.94476 1.91348 1.90974 1.91361 -2.99783 1.22290 -0.91234 2.93416 -1.24606 0.85928 -3.13506 0.00321 -1.06988 3.14106 1.06874 0.83387 2.92922 -1.28892 3.11140 0.81451 -1.14844 -1.06545 2.92084 0.95790 1.08659 -1.21031 3.10993 -2.90167 -0.74284 1.30265 1.36573 -2.75863 -0.71314 -0.82455 1.33429 -2.90341 0.96557 -1.13396 3.10175 2.88527 0.78574 -1.26173 -1.21693 2.96672 0.91925 2.98874 -1.20152 0.91177 1.07481 -3.11544 -1.00215 -1.16265 0.93028 3.04357 1.05305 -3.10731 -1.01273 -3.08239 -0.95956 1.13501 -0.96809 1.15474 -3.03387 -0.57327 -2.68893 1.50932 -2.78999 1.37753 -0.70740 1.38220 -0.73346 -2.81839 -0.95486 3.07505 1.05330 -3.12375 0.90615 -1.11559 1.11393 -1.13934 3.12210 3.03025 0.91417 -1.13786 -1.13923 3.02787 0.97584 0.92036 -1.19572 3.03543 0.91235 -1.23880 3.01646 -3.14040 0.99162 -1.03630 -1.08560 3.04642 1.01850 -0.38650 2.80499 -2.61910 0.57239 1.61690 -1.47479 2.53446 0.44994 -1.62145 0.40833 -1.67619 2.53560 -1.62739 2.57127 0.49988 -0.92119 1.21772 -3.04473 1.17851 -2.96576 -0.94503 -3.06821 -0.92929 1.09144 0.10152 2.15878 -2.02556 2.21647 -2.00946 0.08939 -1.97936 0.07790 2.17675 0.80862 -1.29722 2.96190 2.93467 0.82883 -1.19524 -1.29570 2.88165 0.85758 0.07151 -3.09211 -3.11831 0.00125 3.09458 -0.04383 0.00128 -3.13712 -0.28156 2.88171 1.82657 -1.29334 -2.44482 0.71845 -0.00222 3.13792 3.11816 -0.02489 -0.00284 -3.14132 3.13562 -0.00286 -1.05071 -3.09958 1.08785 3.13241 1.08354 -1.01221 1.01619 -1.03268 -3.12843 3.13910 0.00065 -0.00106 -3.13952 -3.13631 0.00183 0.00211 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.004962 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.443165e-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 R57 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 19 20 20 21 21 23 23 24 24 24 8 19 22 24 23 51 5 8 9 14 6 10 25 7 13 26 11 15 27 12 28 11 29 30 12 31 32 33 34 35 36 16 37 38 39 40 41 17 18 17 42 43 20 21 44 23 45 46 22 47 22 48 49 50 52 53 54 1.4679 1.4723 1.4073 1.4632 1.4654 0.9936 1.5628 1.5524 1.5463 1.5519 1.5382 1.5528 1.1162 1.5625 1.5437 1.1114 1.5574 1.5377 1.1163 1.5664 1.1157 1.5535 1.1109 1.1076 1.5692 1.1043 1.1063 1.1075 1.1062 1.106 1.1045 1.5422 1.1067 1.1098 1.1034 1.1029 1.1042 1.4305 1.4161 1.5277 1.1104 1.107 1.4112 1.4124 1.0949 1.5299 1.1106 1.1119 1.4126 1.096 1.4146 1.0941 1.1031 1.1105 1.1079 1.1001 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 8 22 23 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 29 5 5 5 12 12 31 7 7 7 9 9 33 8 8 8 10 10 35 6 6 6 16 16 37 4 4 4 39 39 40 7 7 17 13 13 13 17 17 42 15 15 16 15 15 21 1 1 1 23 23 45 17 17 22 18 18 22 2 2 20 3 3 3 19 19 49 2 2 2 52 52 53 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 24 51 8 9 14 9 14 14 6 10 25 10 25 25 7 13 26 13 26 26 11 15 27 15 27 27 4 12 28 12 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 17 18 18 17 42 43 42 43 43 16 20 20 21 44 44 23 45 46 45 46 46 22 47 47 22 48 48 20 21 21 19 49 50 49 50 50 52 53 54 53 54 54 113.8049 117.2608 106.016 99.0625 108.4616 113.5016 115.3481 109.5337 110.5688 112.499 104.1367 106.1485 120.0935 106.3526 106.7428 108.3341 113.6111 109.1259 109.2631 108.8522 107.5672 111.8419 111.5797 105.3468 114.0555 106.3009 107.0617 111.2033 114.1015 108.2077 104.7224 108.8379 109.649 111.5979 108.9327 110.709 108.9175 109.6214 106.9306 104.0542 111.9858 110.8152 112.042 110.9648 107.0515 112.8477 109.2037 109.908 110.4543 107.9566 106.2542 105.5048 108.8671 111.8685 111.2044 111.8868 107.5175 110.1883 110.5302 109.1839 109.5686 110.2189 107.1014 109.3791 111.8627 112.2088 108.2482 107.3316 107.6311 121.0379 121.1773 117.7261 113.3165 108.6997 110.5563 108.4587 109.5165 106.0068 121.9372 119.8457 118.2052 122.6976 119.5696 117.7326 105.5611 110.9032 109.6734 111.1552 110.356 109.1487 121.3795 120.4467 118.1737 118.7791 119.6822 121.5384 115.5524 124.8756 119.5717 110.764 106.1728 110.9107 110.5497 109.354 109.0431 111.4362 105.1971 111.4258 109.6336 109.4198 109.6413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 19 19 19 8 8 8 24 24 22 22 22 51 51 51 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 11 11 27 27 1 1 1 4 4 4 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 7 7 18 18 7 7 17 17 13 13 42 42 43 43 15 15 16 16 15 15 44 44 1 1 1 45 45 45 46 46 46 17 17 47 47 18 18 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 8 8 8 19 19 19 22 22 24 24 24 23 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 4 12 28 23 45 46 20 21 52 53 54 19 49 50 6 10 25 6 10 25 6 10 25 1 12 28 1 12 28 1 12 28 11 29 30 11 29 30 11 29 30 39 40 41 39 40 41 39 40 41 7 13 26 7 13 26 7 13 26 12 31 32 12 31 32 12 31 32 11 15 27 11 15 27 11 15 27 16 37 38 16 37 38 16 37 38 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 10 35 36 10 35 36 10 35 36 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 17 42 43 17 42 43 17 42 43 16 20 16 20 21 44 21 44 15 20 15 20 15 20 22 47 22 47 22 48 22 48 3 49 50 3 49 50 3 49 50 2 21 2 21 2 20 2 -171.7801 70.0447 -52.2948 168.0785 -71.4323 49.1947 -179.6239 0.1904 -61.3021 179.9664 61.2309 47.7854 167.8402 -73.8341 178.2628 46.6579 -65.8123 -61.0534 167.3417 54.8715 62.2499 -69.355 178.1748 -166.2398 -42.5421 74.6513 78.2676 -158.0347 -40.8413 -47.223 76.4746 -166.332 55.33 -64.9633 177.7262 165.3227 45.0295 -72.281 -69.7217 169.985 52.6746 171.3259 -68.7535 52.3327 61.6607 -178.4187 -57.3325 -66.5332 53.3874 174.4736 60.3238 -178.0648 -58.0494 -176.612 -55.0007 65.0147 -55.4783 66.1331 -173.8515 -32.8478 -154.0645 86.4768 -159.8652 78.9181 -40.5406 79.1937 -42.0229 -161.4817 -54.6838 176.2086 60.3767 -178.9319 51.9605 -63.8714 63.8631 -65.2445 178.9237 173.647 52.3979 -65.1674 -65.2608 173.4902 55.9248 52.7525 -68.4966 173.9381 52.2517 -70.9998 172.8088 -179.9526 56.7959 -59.3955 -62.2227 174.5258 58.3344 -22.2043 160.6462 -150.1343 32.7162 92.5735 -84.576 145.1924 25.7551 -92.9243 23.3748 -96.0625 145.2581 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -1.3653 -0.6395 -0.9750 1.7954 -154.7899 -140.2006 -145.2431 -24.6981 -1.9732 -0.9940 -8.0453 6.5439 1.5015 -24.6981 -1.9732 -0.9940 -277.5852 1.6732 -9.5601 -89.5725 -41.4323 -6.7466 -2.0121 -2.6914 -3.6237 -0.0077 -14089.8846 -2010.3643 -515.9606 -1440.9708 -15.1813 -40.8406 -35.4894 -15.1877 -24.4709 -2742.9743 -2389.2308 -419.6801 -6.2911 -21.1961 28.1497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:14,24,16,21,13,18,10,12,11,9,23,19,20,17,22,15,7,6,5,8,4,3,2,1/CRV:4.3,6.3,13.3,14.3,15.3,16.3/rA:54OOOCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1;s17;s18;s2s20s21;s3s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s19;s20;s21;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6363512 0.0910363 0.0821336 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= 278 279 280 281 281 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 17303 LenP2D= 53579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 279 280 280 280 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1042.01779601980 -1042.14592740641 -0.128131386608 -1042.45717914206 -0.311251735658 -1042.46971175352 -0.012532611453 -1042.48192171566 -0.012209962149 -1042.48353746477 -0.001615749108 -1042.48359846517 -0.000061000400 -1042.48360772561 -0.000009260437 -1042.48379389857 -0.000186172965 -1042.48380151748 -0.000007618902 -1042.48379967799 0.000001839489 -1042.48380201195 -0.000002333961 -1042.48380205456 -0.000000042613 -1042.48380205512 -0.000000000563 -1042.48380205517 -0.000000000043 -1042.48380205525 -0.000000000085 -1042.48380206 16 1.038103216500e+03 -6.684591062418e+03 2.476173564431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 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. -5.37132756e-01 -2.51584644e-01 -3.83609129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000490545 0.012389309 0.002067481 -0.011294158 -0.003864517 0.003586740 0.006350604 0.024713842 -0.007550656 0.002796047 -0.006390360 -0.018514511 0.000012090 0.003851736 0.004941514 0.000527324 -0.002991112 -0.009568314 0.003878653 -0.001088619 0.000509461 -0.009510875 0.002161319 0.012245193 0.004311208 0.005119475 0.001419912 -0.004635378 -0.006258853 0.000539448 -0.001841811 0.007389103 -0.002089167 0.005212808 -0.006597644 -0.003094792 0.001158378 -0.003671483 0.003217449 0.000723588 -0.000157659 0.004539366 0.003487582 -0.000363663 -0.002332088 0.000197941 -0.013403769 0.002907541 -0.002703720 -0.004535627 0.001080513 0.002142677 0.007269100 -0.001927391 0.001742638 -0.004341484 0.013700534 0.005725144 0.007308192 -0.003202999 -0.001014572 0.003803970 -0.000972292 -0.002956123 -0.012507494 0.004054009 0.012740851 -0.006831954 -0.002433772 -0.007225953 -0.010639383 0.004227492 0.000642622 0.002587399 0.003952459 -0.000734296 -0.001648040 -0.004335944 0.003920043 -0.001269090 0.004553887 -0.003103378 0.000101079 -0.004863347 -0.000502338 -0.002775015 -0.003093766 0.000278413 0.002037398 0.001150465 -0.001065790 -0.002697325 -0.001088185 -0.000911399 0.000389014 0.002381740 -0.001702632 0.000026635 -0.001200744 0.002082260 0.000020480 -0.000011540 0.001231068 0.001848746 0.000808374 0.001491433 -0.002393053 -0.003013237 0.000122124 -0.000778568 0.001197808 0.000526824 0.002455817 -0.002328048 0.000858429 0.001748792 -0.000660880 -0.004110016 0.000669406 0.002176600 0.001353337 -0.004904525 0.003850164 0.001353758 -0.000183553 -0.001159340 -0.000521136 0.001421575 0.001260802 -0.000099767 0.001230082 -0.000178355 0.004761383 -0.004824705 -0.001287814 0.005661431 0.001606380 -0.003327676 -0.003165863 -0.003436090 0.001398442 -0.003856556 0.006588942 -0.000772534 -0.002695029 -0.003895613 0.001335454 -0.000254474 -0.009006226 0.000310651 -0.006749459 0.002233820 -0.000192178 0.000880919 0.008910996 0.003346772 -0.004404666 0.007068117 -0.000663799 -0.001602734 0.006504706 -0.006896898 0.024713842 0.005074256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.50211207197 -1042.50213269943 -0.000020627454 -1042.50213262844 0.000000070984 -1042.50213279727 -0.000000168824 -1042.50213280539 -0.000000008120 -1042.50213280842 -0.000000003037 -1042.50213280868 -0.000000000255 -1042.50213280862 0.000000000059 -1042.50213281 8 1.037144568581e+03 -6.644317812525e+03 2.456450652422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 402653184 MDV= 402467867 LenX= 402467867 LenY= 402377426 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785160 -18.766502 -18.745278 -9.954475 -9.946469 -9.945984 -9.945089 -9.939605 -9.905911 -9.905386 -9.901204 -9.899263 -9.897607 -9.896258 -9.895391 -9.895277 -9.894252 -9.894185 -9.892808 -9.889806 -9.889363 -9.889285 -9.888634 -9.873933 -0.960088 -0.939483 -0.909689 -0.788021 -0.772164 -0.733535 -0.712040 -0.687262 -0.682612 -0.668673 -0.658978 -0.636569 -0.629241 -0.604659 -0.602595 -0.564951 -0.556010 -0.546471 -0.537039 -0.513943 -0.500665 -0.490803 -0.476328 -0.463217 -0.449412 -0.442410 -0.430547 -0.428131 -0.417120 -0.413097 -0.407250 -0.400752 -0.396563 -0.386447 -0.384458 -0.375609 -0.371987 -0.367383 -0.365160 -0.355687 -0.353435 -0.346691 -0.341697 -0.337818 -0.330158 -0.326546 -0.322504 -0.317164 -0.307648 -0.304864 -0.297704 -0.293640 -0.289371 -0.282453 -0.277697 -0.271814 -0.268980 -0.266212 -0.264575 -0.256105 -0.248821 -0.239546 -0.210228 -0.209690 -0.206915 -0.181187 -0.031289 -0.015734 0.035904 0.049093 0.070594 0.077884 0.081006 0.084489 0.088985 0.092486 0.095584 0.097470 0.100601 0.106416 0.112025 0.114829 0.121341 0.127586 0.128919 0.133803 0.135410 0.138043 0.144148 0.146476 0.150082 0.153292 0.157228 0.163540 0.165007 0.170668 0.171772 0.173853 0.177087 0.177866 0.183781 0.190193 0.193705 0.197581 0.199514 0.202786 0.209450 0.210969 0.215603 0.216200 0.222080 0.226911 0.231269 0.233876 0.235674 0.241518 0.245005 0.254264 0.260124 0.269221 0.274944 0.285275 0.286201 0.288747 0.292398 0.298219 0.301718 0.302582 0.304082 0.313492 0.319876 0.323228 0.331777 0.334436 0.342073 0.345360 0.349287 0.351209 0.353115 0.365844 0.367506 0.371346 0.384658 0.387513 0.391582 0.396824 0.399911 0.408038 0.413582 0.417604 0.420477 0.429882 0.431927 0.439469 0.439666 0.446933 0.455114 0.462091 0.464561 0.466299 0.472513 0.492751 0.493845 0.509055 0.518129 0.526283 0.534444 0.544189 0.550787 0.554682 0.571929 0.578788 0.583367 0.591708 0.608451 0.611894 0.617162 0.640154 0.646518 0.652564 0.662065 0.691817 0.718958 0.728585 0.733059 0.742775 0.761614 0.773724 0.779285 0.803457 0.815914 0.836309 0.849433 0.862819 0.870584 0.876253 0.886887 0.892222 0.909846 0.919426 0.928967 0.931918 0.949369 0.958032 0.971041 0.976466 0.990304 0.995848 1.016611 1.025346 1.029727 1.038023 1.046859 1.051486 1.054430 1.057810 1.081865 1.085829 1.094896 1.098709 1.105679 1.107740 1.117245 1.122260 1.128416 1.141159 1.154407 1.162618 1.177646 1.194646 1.213434 1.218486 1.245642 1.251117 1.266133 1.267609 1.279967 1.298442 1.306314 1.326386 1.355211 1.362889 1.404442 1.457884 1.473302 1.507039 1.561759 1.631271 1.642977 1.658085 1.798404 1.857473 22.340177 22.473744 22.509362 22.517074 22.556956 22.585099 22.592595 22.607274 22.617780 22.632027 22.645227 22.656867 22.680295 22.702932 22.709596 22.719438 22.739973 22.748844 22.762606 22.771834 22.817291 41.489581 41.566051 41.591895 29.116566 29.117220 29.119200 15.956499 15.958366 15.958662 15.958356 15.959187 15.954511 15.957800 15.957494 15.953880 15.954141 15.953976 15.957066 15.956375 15.957274 15.956585 15.957415 15.952862 15.957314 15.956888 15.956892 15.955716 2.538228 2.411232 2.591440 1.342490 1.448077 1.442432 1.366062 1.482990 1.629715 1.652734 1.512783 1.492827 1.574909 1.622071 1.388851 1.445017 1.551621 1.408817 1.498275 1.421526 1.449680 1.353997 1.254982 1.326047 1.242246 1.358605 1.186953 1.216687 1.262995 1.182288 1.149428 1.351407 1.058126 1.187292 1.246124 1.148496 1.232022 1.181191 1.211722 1.403850 1.289710 1.329981 1.129988 1.219807 1.146646 1.210137 1.339891 1.316488 1.279814 1.375124 1.318214 1.455874 1.409294 1.424974 1.351256 1.886400 2.024380 1.219942 1.731608 1.499585 1.604792 1.503286 1.395821 1.975720 2.215842 1.651230 1.353420 1.618820 1.781009 1.881384 1.196539 1.307807 1.182227 1.151447 1.267571 1.353709 1.378502 1.325101 1.511496 1.210246 1.238541 1.286602 1.270846 1.201563 1.218055 1.177523 1.276927 1.240299 1.376525 1.296210 1.268206 1.162661 1.295131 1.276829 1.630481 1.178041 1.180173 1.409581 1.269559 1.248138 1.341644 1.410403 1.671331 1.320349 1.531593 1.406922 1.604230 1.506305 1.317507 1.631545 1.489070 1.394930 1.392066 1.318159 1.197551 1.691134 1.559962 1.410675 1.495912 1.429482 1.435989 1.646209 1.628944 1.536233 1.411107 1.520682 1.717759 1.677518 1.498633 1.550037 1.497224 1.601146 1.773352 1.932470 1.763377 1.794101 1.929687 2.030577 1.636581 1.708578 1.628050 2.037068 2.142203 2.028461 2.101920 1.908479 1.945417 2.155453 1.950733 2.185078 2.199934 1.626302 2.113344 2.088859 2.173208 2.426834 2.042280 2.049221 1.960829 1.861837 1.982700 1.789248 2.249912 2.016989 1.860445 1.927641 2.079225 1.977610 1.907431 2.397744 1.957239 2.034503 2.023845 2.197501 2.214179 1.970999 2.195722 3.080623 2.580219 2.034586 2.387251 2.018704 2.297088 2.266413 2.299584 2.402031 2.260907 2.274540 2.297774 2.676461 2.323762 2.622570 2.626424 2.815921 2.876017 2.744809 2.652347 2.908322 2.629961 2.700454 2.941708 2.806575 2.886937 2.824295 2.931911 2.981230 2.783081 3.003360 2.993233 2.773082 2.812369 2.898180 2.660386 2.855645 2.729296 2.872546 2.796046 2.921552 2.670405 2.786472 2.854187 2.854051 2.888342 2.687885 2.793238 2.734837 2.757498 2.841048 2.735739 2.798062 2.823941 2.892401 2.715244 2.942299 2.765524 2.825740 2.856241 2.797484 2.919517 2.815126 3.022602 2.944286 2.924054 3.023074 2.999138 3.028005 3.155863 3.311034 4.624027 3.343823 5.339114 5.295427 57.410147 57.411522 57.415422 57.390887 57.415860 57.409015 57.383984 57.406825 57.410567 57.410842 57.399700 57.406243 57.400777 57.374365 57.389525 57.398492 57.395768 57.392862 57.391684 57.395989 57.384503 105.852715 105.841549 105.841236 1.037144568581D+03 PT7449.600S 2018-02-21T14:16:14.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85937 0.93866 0.92092 0.97231 1.27517 1.19000 0.16490 0.44271 0.39710 1.13228 0.85939 0.94323 0.89093 1.02821 1.12416 1.29890 0.21694 0.29891 0.46941 1.13230 0.85955 0.94464 0.88937 1.10235 1.04522 1.31242 0.33538 0.29643 0.51624 1.17435 0.81385 0.72079 0.52075 0.85093 0.86869 0.86338 -0.04186 -0.03201 -0.13180 1.17433 0.81392 0.71631 0.61760 0.87760 0.85278 0.88897 0.05887 0.03782 0.10667 1.17429 0.81396 0.71791 0.59992 0.87052 0.86427 0.89409 0.03353 0.02329 0.10560 1.17429 0.81393 0.71936 0.58760 0.86857 0.87223 0.89136 0.01669 0.09242 0.14269 1.17446 0.81387 0.74041 0.59284 0.82567 0.85115 0.86795 0.01468 0.06680 0.17149 1.17427 0.81409 0.72066 0.65656 0.87147 0.89616 0.90075 0.12160 0.17154 0.21496 1.17426 0.81415 0.72042 0.64600 0.85058 0.90163 0.91914 0.09060 0.18769 0.28174 1.17427 0.81412 0.72021 0.64545 0.86577 0.88379 0.91527 0.09468 0.15727 0.23020 1.17427 0.81414 0.72239 0.62662 0.88375 0.86476 0.92258 0.15102 0.10399 0.20236 1.17425 0.81414 0.71791 0.67106 0.87213 0.89567 0.90666 0.08212 0.17556 0.22290 1.17418 0.81419 0.72156 0.72607 0.93606 0.93023 0.86771 0.23626 0.27902 0.15279 1.17430 0.81374 0.74724 0.43836 0.90339 0.91221 0.80177 -0.04060 -0.15255 0.14382 1.17422 0.81413 0.72063 0.65866 0.89099 0.88590 0.91226 0.15402 0.16129 0.21271 1.17435 0.81377 0.75353 0.40531 0.92160 0.90286 0.77635 -0.15211 -0.07071 0.17054 1.17433 0.81393 0.74774 0.56396 0.92014 0.93381 0.78283 0.03314 0.13496 0.25299 1.17440 0.81411 0.75167 0.59404 0.73243 0.95461 0.91531 0.01627 0.17401 0.12951 1.17427 0.81395 0.74355 0.57747 0.92936 0.91333 0.81432 0.13215 0.20558 0.25235 1.17425 0.81404 0.74126 0.53891 0.92194 0.91910 0.82519 0.08166 0.15243 0.27823 1.17443 0.81393 0.77708 0.30216 0.76770 0.96614 0.81934 -0.02825 -0.09427 0.17358 1.17439 0.81423 0.74815 0.60048 0.96631 0.73076 0.90158 0.22260 0.05249 0.13381 1.17432 0.81428 0.75142 0.67784 0.89433 0.78718 0.97146 0.18169 0.09852 0.18768 0.51403 0.27313 0.51495 0.23160 0.51015 0.27129 0.52139 0.25429 0.51655 0.27736 0.51554 0.27232 0.51868 0.26460 0.51718 0.25278 0.51440 0.25944 0.51819 0.28845 0.51206 0.26374 0.51848 0.26717 0.51735 0.25931 0.51570 0.26379 0.50955 0.24004 0.51823 0.26399 0.51717 0.25385 0.51117 0.26506 0.51288 0.26185 0.52051 0.26002 0.51951 0.28767 0.51429 0.27613 0.51626 0.22026 0.52071 0.23449 0.51569 0.27871 0.51178 0.27492 0.49220 0.16438 0.51744 0.26153 0.51469 0.24352 0.51750 0.26214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293456 -0.262370 -0.433894 0.392939 -0.144870 -0.097378 -0.179135 -0.119318 -0.542061 -0.586217 -0.501029 -0.465880 -0.532392 -0.838071 0.258310 -0.584809 0.304519 -0.357825 -0.256345 -0.556337 -0.447011 0.328172 -0.344797 -0.538719 0.212833 0.253453 0.218560 0.224323 0.206096 0.212142 0.216723 0.230038 0.226162 0.193365 0.224202 0.214351 0.223341 0.220508 0.250417 0.217781 0.228981 0.223768 0.225277 0.219471 0.192823 0.209585 0.263477 0.244797 0.205595 0.213303 0.343422 0.221025 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0.15723 0.16354 0.16501 0.17067 0.17177 0.17385 0.17709 0.17787 0.18378 0.19019 0.19370 0.19758 0.19951 0.20279 0.20945 0.21097 0.21560 0.21620 0.22208 0.22691 0.23127 0.23388 0.23567 0.24152 0.24500 0.25426 0.26012 0.26922 0.27494 0.28528 0.28620 0.28875 0.29240 0.29822 0.30172 0.30258 0.30408 0.31349 0.31988 0.32323 0.33178 0.33444 0.34207 0.34536 0.34929 0.35121 0.35312 0.36584 0.36751 0.37135 0.38466 0.38751 0.39158 0.39682 0.39991 0.40804 0.41358 0.41760 0.42048 0.42988 0.43193 0.43947 0.43967 0.44693 0.45511 0.46209 0.46456 0.46630 0.47251 0.49275 0.49385 0.50906 0.51813 0.52628 0.53444 0.54419 0.55079 0.55468 0.57193 0.57879 0.58337 0.59171 0.60845 0.61189 0.61716 0.64015 0.64652 0.65256 0.66206 0.69182 0.71896 0.72858 0.73306 0.74277 0.76161 0.77372 0.77929 0.80346 0.81591 0.83631 0.84943 0.86282 0.87058 0.87625 0.88689 0.89222 0.90985 0.91943 0.92897 0.93192 0.94937 0.95803 0.97104 0.97647 0.99030 0.99585 1.01661 1.02535 1.02973 1.03802 1.04686 1.05149 1.05443 1.05781 1.08187 1.08583 1.09490 1.09871 1.10568 1.10774 1.11725 1.12226 1.12842 1.14116 1.15441 1.16262 1.17765 1.19465 1.21343 1.21849 1.24564 1.25112 1.26613 1.26761 1.27997 1.29844 1.30631 1.32639 1.35521 1.36289 1.40444 1.45788 1.47330 1.50704 1.56176 1.63127 1.64298 1.65808 1.79840 1.85747 22.34018 22.47374 22.50936 22.51707 22.55696 22.58510 22.59259 22.60727 22.61778 22.63203 22.64523 22.65687 22.68029 22.70293 22.70960 22.71944 22.73997 22.74884 22.76261 22.77183 22.81729 41.48958 41.56605 41.59190 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13235 0.85938 0.93774 0.92994 0.95652 1.23061 1.23057 0.17337 0.44520 0.41524 1.13233 0.85936 0.94513 0.90124 1.01158 1.10905 1.30826 0.22595 0.29691 0.47852 1.13236 0.85950 0.94744 0.90602 1.04212 1.07697 1.31540 0.26791 0.37500 0.52422 1.17436 0.81385 0.71949 0.53168 0.85031 0.86816 0.85670 -0.04765 -0.03544 -0.09582 1.17433 0.81392 0.71591 0.61884 0.87301 0.84979 0.89237 0.04801 0.03561 0.11385 1.17430 0.81396 0.71782 0.60304 0.86575 0.86007 0.89758 0.03609 0.01901 0.12858 1.17431 0.81395 0.71884 0.60215 0.85841 0.86693 0.89505 0.01187 0.08561 0.13241 1.17450 0.81385 0.73839 0.60209 0.80015 0.83514 0.89053 -0.00222 0.05925 0.17804 1.17430 0.81410 0.72010 0.66454 0.86527 0.89032 0.90088 0.12214 0.15990 0.20943 1.17429 0.81416 0.71938 0.65599 0.84082 0.89550 0.91883 0.09933 0.17673 0.26764 1.17429 0.81414 0.71994 0.64771 0.85878 0.88328 0.91457 0.09483 0.15308 0.22642 1.17430 0.81417 0.72080 0.63853 0.87634 0.85674 0.92132 0.14600 0.10727 0.20726 1.17427 0.81415 0.71821 0.67041 0.86624 0.89472 0.90368 0.07589 0.17940 0.21046 1.17421 0.81423 0.72016 0.73105 0.92986 0.92562 0.86125 0.24355 0.26560 0.15338 1.17435 0.81377 0.74556 0.47561 0.89495 0.90799 0.78846 -0.05328 -0.17505 0.17512 1.17425 0.81414 0.72086 0.66778 0.88533 0.87908 0.91344 0.15294 0.16273 0.21076 1.17440 0.81381 0.75179 0.43887 0.91543 0.89814 0.76454 -0.16812 -0.08655 0.19489 1.17436 0.81395 0.74735 0.57802 0.91680 0.93331 0.76990 0.04288 0.13821 0.25823 1.17442 0.81415 0.74801 0.59817 0.73977 0.93496 0.91237 0.03762 0.13190 0.15621 1.17430 0.81398 0.74283 0.58499 0.92548 0.91406 0.80377 0.13007 0.20048 0.25811 1.17430 0.81407 0.74198 0.55037 0.91573 0.91508 0.81100 0.06838 0.13571 0.28894 1.17446 0.81397 0.77436 0.32735 0.75617 0.96227 0.81225 -0.03052 -0.10036 0.19109 1.17440 0.81423 0.74370 0.61056 0.91183 0.73770 0.93923 0.15294 0.05882 0.18506 1.17435 0.81432 0.74811 0.68480 0.90089 0.77165 0.96243 0.19119 0.09803 0.19021 0.51564 0.27427 0.51661 0.24191 0.51208 0.28518 0.51722 0.27599 0.51371 0.29059 0.51405 0.27256 0.51661 0.27179 0.51545 0.25317 0.51422 0.26125 0.51737 0.28954 0.51159 0.26469 0.51606 0.27522 0.51642 0.26360 0.51391 0.27110 0.50889 0.24692 0.51405 0.26612 0.51378 0.26155 0.51151 0.26611 0.51361 0.25963 0.51886 0.26148 0.51405 0.29396 0.51257 0.28708 0.51279 0.23313 0.51615 0.24581 0.51500 0.27697 0.51235 0.28804 0.48144 0.16811 0.51197 0.26909 0.51330 0.24414 0.51193 0.26940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310907 -0.268334 -0.446939 0.364371 -0.135634 -0.116215 -0.159550 -0.089728 -0.520962 -0.562681 -0.487033 -0.462744 -0.507450 -0.818925 0.252505 -0.581296 0.302824 -0.373011 -0.247594 -0.548073 -0.415556 0.318961 -0.328465 -0.535966 0.210091 0.241478 0.202736 0.206788 0.195696 0.213390 0.211600 0.231383 0.224523 0.193088 0.223728 0.208719 0.219980 0.214994 0.244192 0.219831 0.224668 0.222377 0.226761 0.219661 0.191990 0.200351 0.254077 0.238039 0.208035 0.199609 0.350447 0.218937 0.242564 0.218670 0.00000 -3.98413499e-01 -6.42235417e-01 -2.29650215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0127 -1.6324 -0.5837 2.0077 -147.9807 -143.8739 -146.5868 -30.2829 -0.1563 0.4875 -1.8336 2.2732 -0.4396 -30.2829 -0.1563 0.4875 -171.0556 -20.7294 -6.3238 -114.5264 -44.2337 0.2306 -1.6360 -5.7508 2.4238 11.6224 -13369.0065 -2114.7298 -467.5579 -1436.4248 40.9877 -146.1006 14.4511 -27.2516 8.8607 -2881.7437 -2475.7063 -423.1556 65.8168 18.3250 25.0224 0 -1042.5021328 6.749E-9 1.244E-5 -1.3632316,1.6900955,-0.3268639,-22.5146157,-0.1161775,0.3624247 C01 [X(C21H30O3)] -0.3984135 -0.6422354 -0.2296502 @ 0.000040338 0.000016016 0.000000692 -0.000004321 -0.000000234 0.000000644 -0.000016398 -0.000033865 0.000012968 -0.000003691 -0.000006253 -0.000011278 -0.000000854 -0.000001775 0.000003949 -0.000010836 0.000000130 -0.000020468 -0.000014287 -0.000012924 0.000002466 -0.000038357 -0.000021073 -0.000034800 -0.000005664 -0.000003289 -0.000001247 0.000005897 0.000011420 -0.000006302 0.000021413 0.000003098 0.000008308 0.000011049 -0.000004834 -0.000001180 0.000008573 0.000005964 -0.000003233 0.000002194 -0.000009172 0.000020411 0.000010646 -0.000014002 0.000009540 -0.000008658 -0.000001231 0.000002958 -0.000002316 0.000002887 0.000004111 -0.000008992 0.000004137 -0.000006726 -0.000010039 0.000038263 -0.000009850 -0.000008088 0.000011720 -0.000008337 0.000011470 0.000013191 -0.000001921 0.000002089 -0.000009971 0.000005158 -0.000045603 -0.000018253 -0.000014885 -0.000009005 0.000004909 0.000004426 0.000006521 0.000001818 -0.000008413 -0.000000991 0.000002164 0.000006688 0.000001485 0.000007357 -0.000004370 0.000010533 0.000000246 0.000001403 0.000000024 0.000003855 0.000002321 0.000001099 -0.000003734 0.000001817 -0.000004764 0.000003208 -0.000001439 0.000003324 -0.000004307 0.000007104 -0.000003865 -0.000001450 0.000007620 0.000008628 -0.000001943 0.000007284 -0.000008483 -0.000003695 0.000005836 -0.000001448 0.000004774 0.000000998 -0.000002269 0.000003466 -0.000004240 -0.000005556 0.000001870 -0.000003135 -0.000005099 -0.000002485 -0.000005041 -0.000005553 0.000005201 0.000005043 -0.000008437 -0.000002710 -0.000002824 0.000009358 0.000002673 -0.000000093 -0.000000646 0.000003734 0.000004402 0.000001690 0.000000197 -0.000001549 0.000003408 -0.000023761 0.000006675 -0.000006176 0.000000880 0.000018467 -0.000000407 0.000000389 -0.000000938 0.000007495 -0.000002426 -0.000001014 0.000002295 0.000039398 0.000002528 -0.000003906 0.000006732 -0.000003096 0.000073299 -0.000023621 -0.000001420 -0.000000604 0.000001908 0.000001081 0.000003805 0.000001807 0.000000845 -0.000001318 0.000003598 0.000002054 300.2228999999998 AuxInfo=1/0/N:14,24,16,21,13,18,10,12,11,9,23,19,20,17,22,15,7,6,5,8,4,3,2,1/CRV:4.3,6.3,13.3,14.3,15.3,16.3/rA:54OOOCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1;s17;s18;s2s20s21;s3s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s19;s20;s21;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259029 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:14,24,16,21,13,18,10,12,11,9,23,19,20,17,22,15,7,6,5,8,4,3,2,1/CRV:4.3,6.3,13.3,14.3,15.3,16.3/rA:54OOOCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1;s17;s18;s2s20s21;s3s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s19;s20;s21;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6839.inp" -scrdir="/scratch/" chk=000259029-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259029 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000021 0.009175 0.002667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.751676e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.2204293414 300 696 300 90 90 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 54 54 54 1.00e+00 60 F C21H30O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:14,24,16,21,13,18,10,12,11,9,23,19,20,17,22,15,7,6,5,8,4,3,2,1/CRV:4.3,6.3,13.3,14.3,15.3,16.3/rA:54OOOCCCCCCCCCCCC3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1;s17;s18;s2s20s21;s3s19;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s18;s19;s19;s20;s21;s23;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6363512 0.0910363 0.0821336 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= 20910 NPrTT= 104790 LenC2= 17303 LenP2D= 53579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.13D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1042.06680223223 -1042.18786082950 -0.121058597276 -1042.47603047641 -0.288169646903 -1042.48678255213 -0.010752075722 -1042.50007708152 -0.013294529393 -1042.50172662491 -0.001649543389 -1042.50180267264 -0.000076047732 -1042.50181202618 -0.000009353539 -1042.50211750234 -0.000305476164 -1042.50212595325 -0.000008450908 -1042.50212393459 0.000002018668 -1042.50212651448 -0.000002579897 -1042.50212656155 -0.000000047071 -1042.50212656248 -0.000000000927 -1042.50212656261 -0.000000000126 -1042.50212656262 -0.000000000010 -1042.50212656 16 1.037144597521e+03 -6.644317792887e+03 2.456450639462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 402653184 MDV= 402467363 LenX= 402467363 LenY= 402376922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652340 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.63D+02 1.10D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.20D+02 3.54D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 4.27D-01 4.71D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.90D-04 1.76D-03. 80 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.58D-08 1.08D-05. 5 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 9.49D-13 9.38D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.35D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.75D-14 Solved reduced A of dimension 735 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.576 -12.544 223.648 6.941 4.172 155.273 452.613 -10.155 406.066 21.097 16.172 285.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10870.100S 2018-02-21T15:01:44.000+01:00 -18.78516 -18.76650 -18.74528 -9.95447 -9.94647 -9.94599 -9.94509 -9.93961 -9.90591 -9.90539 -9.90120 -9.89926 -9.89761 -9.89626 -9.89539 -9.89528 -9.89426 -9.89418 -9.89281 -9.88981 -9.88936 -9.88928 -9.88863 -9.87393 -0.96009 -0.93948 -0.90969 -0.78802 -0.77216 -0.73353 -0.71204 -0.68726 -0.68261 -0.66867 -0.65898 -0.63657 -0.62924 -0.60466 -0.60259 -0.56495 -0.55601 -0.54647 -0.53704 -0.51394 -0.50067 -0.49080 -0.47633 -0.46322 -0.44941 -0.44241 -0.43055 -0.42813 -0.41712 -0.41310 -0.40725 -0.40075 -0.39656 -0.38645 -0.38446 -0.37561 -0.37199 -0.36738 -0.36516 -0.35569 -0.35344 -0.34669 -0.34170 -0.33782 -0.33016 -0.32655 -0.32250 -0.31716 -0.30765 -0.30486 -0.29770 -0.29364 -0.28937 -0.28245 -0.27770 -0.27181 -0.26898 -0.26621 -0.26457 -0.25611 -0.24882 -0.23955 -0.21023 -0.20969 -0.20692 -0.18119 -0.03129 -0.01573 0.03590 0.04909 0.07059 0.07788 0.08101 0.08449 0.08899 0.09249 0.09558 0.09747 0.10060 0.10642 0.11203 0.11483 0.12134 0.12759 0.12892 0.13380 0.13541 0.13804 0.14415 0.14648 0.15008 0.15329 0.15723 0.16354 0.16501 0.17067 0.17177 0.17385 0.17709 0.17787 0.18378 0.19019 0.19371 0.19758 0.19952 0.20279 0.20945 0.21097 0.21560 0.21620 0.22208 0.22691 0.23127 0.23388 0.23567 0.24152 0.24501 0.25426 0.26013 0.26922 0.27494 0.28528 0.28620 0.28875 0.29240 0.29822 0.30172 0.30258 0.30408 0.31349 0.31988 0.32323 0.33178 0.33444 0.34207 0.34536 0.34929 0.35121 0.35311 0.36584 0.36751 0.37134 0.38466 0.38751 0.39158 0.39682 0.39991 0.40804 0.41358 0.41760 0.42048 0.42988 0.43193 0.43947 0.43967 0.44693 0.45512 0.46210 0.46456 0.46630 0.47251 0.49275 0.49384 0.50906 0.51813 0.52628 0.53445 0.54419 0.55079 0.55469 0.57193 0.57879 0.58337 0.59171 0.60845 0.61189 0.61716 0.64016 0.64652 0.65256 0.66206 0.69182 0.71896 0.72859 0.73306 0.74278 0.76161 0.77373 0.77928 0.80346 0.81591 0.83631 0.84943 0.86282 0.87058 0.87625 0.88689 0.89222 0.90985 0.91943 0.92897 0.93192 0.94937 0.95803 0.97104 0.97647 0.99030 0.99585 1.01661 1.02535 1.02973 1.03803 1.04686 1.05149 1.05443 1.05781 1.08186 1.08583 1.09489 1.09871 1.10568 1.10774 1.11725 1.12226 1.12842 1.14116 1.15441 1.16262 1.17765 1.19464 1.21343 1.21849 1.24564 1.25112 1.26613 1.26761 1.27997 1.29844 1.30631 1.32639 1.35521 1.36289 1.40444 1.45788 1.47330 1.50704 1.56176 1.63127 1.64298 1.65809 1.79840 1.85747 22.34018 22.47374 22.50936 22.51708 22.55696 22.58510 22.59259 22.60727 22.61778 22.63203 22.64523 22.65687 22.68029 22.70293 22.70960 22.71944 22.73997 22.74885 22.76261 22.77184 22.81729 41.48958 41.56605 41.59189 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.310895 -0.268334 -0.446935 0.364364 -0.135612 -0.116230 -0.159615 -0.089756 -0.521003 -0.562698 -0.486953 -0.462723 -0.507440 -0.818903 0.252442 -0.581308 0.302866 -0.372960 -0.247609 -0.548068 -0.415557 0.318967 -0.328459 -0.535972 0.210094 0.241477 0.202745 0.206795 0.195694 0.213389 0.211605 0.231390 0.224511 0.193073 0.223729 0.208719 0.219984 0.214993 0.244188 0.219827 0.224668 0.222375 0.226758 0.219656 0.191988 0.200358 0.254076 0.238039 0.208036 0.199608 0.350440 0.218939 0.242564 0.218670 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 C C C C C C C C C C C C C C C C C C C C C -0.310895 -0.268334 -0.096494 0.364364 0.074482 0.125247 0.043130 0.117039 -0.111920 -0.119702 -0.069369 -0.030275 -0.072462 -0.130220 0.252442 -0.132175 0.302866 -0.153304 0.144737 -0.293992 -0.177518 0.318967 0.079185 0.144202 0.00000 3.93441304e-01 6.43423428e-01 -2.34781975e-01 3.22576205e+02 -1.25444886e+01 2.23647967e+02 6.94121049e+00 4.17193130e+00 1.55272736e+02 -1.0311 -0.0007 0.0004 0.0005 4.6385 9.3131 29.5860 31.9939 38.1829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1003 31.6928 38.1770 56.4971 72.4245 92.0345 99.5430 122.4585 144.3533 147.7586 167.1704 188.8966 201.9247 214.0156 217.9503 228.7975 248.6608 268.3448 269.7901 286.2300 298.4433 322.9809 348.2380 358.9497 374.4530 401.2099 436.0556 440.5772 441.4360 471.4492 482.3389 485.6451 503.7876 531.0824 544.9056 561.3386 572.0319 608.9249 623.9556 648.1312 710.2074 714.5800 728.4019 775.2468 806.5742 817.9131 824.2109 842.0799 848.2103 857.4339 871.5923 875.5323 892.3948 906.8118 923.9944 932.2246 949.1486 968.9676 983.4845 990.0456 1002.6804 1012.7799 1016.6806 1022.0799 1032.9431 1040.5707 1059.0984 1063.9169 1076.0729 1085.8899 1098.5908 1105.5222 1113.4929 1120.7283 1134.5813 1136.6652 1146.3725 1163.6834 1173.9831 1181.8697 1182.7637 1189.9285 1204.4806 1206.1175 1211.1675 1217.8219 1234.2770 1242.3662 1249.7187 1253.2043 1262.6062 1276.3350 1280.1326 1286.4681 1296.0638 1302.7061 1316.4032 1323.4971 1326.4388 1329.6230 1332.3384 1335.7631 1345.6937 1351.1005 1370.6228 1375.7355 1380.7311 1385.3609 1396.2775 1422.7797 1438.3939 1455.3555 1456.8973 1462.4350 1464.1188 1465.3905 1466.4868 1469.7340 1471.6201 1475.5371 1478.6662 1490.8549 1493.2230 1495.0220 1576.6631 1624.9470 2894.5551 2899.9060 2911.3160 2938.8382 2954.5602 2955.9669 2957.6677 2958.4827 2965.6125 2970.7064 2983.8173 2992.6650 2996.3722 3002.2896 3008.8366 3019.5837 3022.3750 3034.7861 3040.8293 3041.7930 3047.1506 3071.8012 3078.0439 3086.0824 3092.9247 3121.0667 3136.4886 3138.2995 3162.4838 3527.5565 4.3855 4.2767 5.1609 3.2803 3.6261 3.2655 4.3936 2.4788 3.2156 3.3732 2.0771 3.6507 2.2504 2.1358 2.3022 1.3844 1.7362 2.5116 2.3852 2.6406 3.2382 2.9794 3.4707 2.5158 2.9431 3.7420 3.8520 2.6713 2.6842 2.1780 1.5556 2.9230 3.3388 2.9354 4.3358 2.9573 2.8240 3.7858 2.6903 2.9734 4.6012 3.3919 2.2200 2.3694 1.7907 1.9212 1.9262 2.1015 1.7875 1.9855 2.7527 3.1466 1.6780 2.1236 1.8827 1.4288 1.9805 2.1153 2.4958 2.2895 3.6342 2.3149 2.1022 2.4918 2.5227 2.0710 2.4993 3.7445 2.7220 1.7794 1.9099 2.2810 1.2606 2.0335 1.5947 1.7041 1.5156 1.8081 1.4623 1.4295 1.7173 1.2132 1.6425 1.3476 1.1897 1.7943 1.4678 1.4978 2.0652 1.8599 1.5734 1.3767 1.3700 1.3533 1.5210 1.4032 1.3499 1.2923 1.2762 1.4078 1.4695 1.3744 1.4542 1.5097 1.7917 2.8791 1.5119 1.3160 1.2412 3.1663 1.2551 1.1238 1.0807 1.0812 1.0904 1.0805 1.0502 1.0911 1.0839 1.0777 1.0821 1.0716 1.0627 2.5003 7.1740 6.8220 1.0814 1.0800 1.0828 1.0554 1.0629 1.0333 1.0648 1.0759 1.0705 1.0695 1.0611 1.0590 1.0382 1.0992 1.0652 1.0937 1.0963 1.1012 1.1023 1.1037 1.1030 1.1040 1.0966 1.0983 1.0992 1.0991 1.0895 1.0882 1.0949 1.0650 0.0022 0.0025 0.0044 0.0062 0.0112 0.0163 0.0257 0.0219 0.0395 0.0434 0.0342 0.0767 0.0541 0.0576 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0.0338 2.0648 1.8233 0.1039 0.7596 6.3536 0.7744 1.6015 0.9710 5.3246 0.1346 1.0689 3.5060 1.4298 0.8051 0.0181 0.1852 1.8278 0.7560 2.1709 3.0690 1.2140 1.0077 0.5954 2.5371 1.5879 0.8088 18.8917 2.2948 47.0304 109.7073 1.4044 0.5016 3.6578 15.4703 2.1749 2.3002 3.5508 0.4407 6.2124 3.6170 2.6122 0.9535 12.1793 22.6701 8.0792 1.0243 1.5815 1.8518 17.2251 16.1915 2.3127 30.8350 1.4030 2.0113 0.2388 3.3929 18.9687 22.9540 2.8452 41.7627 47.8201 50.5332 36.5676 32.6423 15.4000 19.3687 102.6303 10.7285 17.1003 5.6392 10.4431 0.1897 14.7465 19.2300 4.5384 6.7418 13.4955 4.7788 12.0393 24.3949 9.5678 9.2261 12.8237 1.4398 25.6848 3.5268 29.4003 66.0563 38.4963 0.9756 11.8919 2.8361 2.7094 1.0582 0.7168 11.6646 21.4446 6.2296 3.1863 1.7832 8.0636 1.0215 3.5032 6.4724 5.4866 2.6435 26.7787 24.0205 27.1029 2.2248 11.3862 3.3104 8.7169 0.1892 14.1619 12.6727 6.2821 11.0668 52.6111 3.8960 8.8137 6.5400 113.0066 24.6754 71.6349 5.6514 7.1937 59.7466 56.9326 43.2383 79.4819 21.1530 11.2374 37.1217 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