Gaussian 09 GINC-KIMIK2069 CBGUSER 000222042 EM64L-G09RevD.01 1-Dec-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 298.2301999999998 0 1 AuxInfo=1/0/N:15,16,24,22,23,12,13,20,21,9,10,14,18,7,8,4,5,17,6,11,19,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,18.3,21.3,23.1/rA:55OO1NCCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s4;s3s5;s6;s6;s6;s9;s10s12;s3;s4;s5;s11;s1s14;s1s2s11;s17;s17;s20;s21;s22s23;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7378.inp" -scrdir="/scratch/" chk=000222042.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 000222042 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 16 16 14 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 18 19 19 7 8 14 5 7 15 25 8 16 26 9 10 11 27 28 29 30 31 12 32 33 13 34 35 17 19 36 13 37 38 39 40 18 41 42 43 44 45 46 47 48 20 21 49 50 22 51 23 52 24 53 24 54 55 1.4609 1.3751 1.2079 1.4989 1.5012 1.4952 1.5566 1.5505 1.5249 1.1149 1.5535 1.5268 1.1143 1.545 1.5433 1.5484 1.1168 1.1039 1.1115 1.1108 1.1045 1.5393 1.1021 1.1043 1.5382 1.1039 1.1022 1.5119 1.5198 1.1252 1.5421 1.1033 1.1025 1.1037 1.1021 1.534 1.11 1.1145 1.0964 1.0961 1.0962 1.0964 1.0958 1.0959 1.4027 1.4032 1.1027 1.1043 1.398 1.0883 1.3964 1.0934 1.3981 1.0887 1.399 1.0891 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 8 5 5 5 7 7 15 4 4 4 8 8 16 9 9 9 10 10 11 3 3 3 4 4 28 3 3 3 5 5 30 6 6 6 12 12 32 6 6 6 13 13 34 6 6 6 17 17 19 9 9 9 13 13 37 10 10 10 12 12 39 3 3 3 18 18 41 4 4 4 43 43 44 5 5 5 46 46 47 11 11 20 1 1 1 14 14 49 1 1 2 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 8 14 14 7 15 25 15 25 25 8 16 26 16 26 26 10 11 27 11 27 27 4 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 17 19 36 19 36 36 13 37 38 37 38 38 12 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 20 21 21 14 49 50 49 50 50 2 11 11 22 51 51 23 52 52 24 53 53 24 54 54 23 55 55 118.6586 105.1605 112.3369 112.3942 104.8423 112.756 109.4927 112.1578 108.8079 108.6722 105.4678 112.1348 109.6326 112.317 108.7014 108.5056 105.4973 112.3075 109.1345 112.1245 109.1582 108.5357 107.8216 112.3107 106.4543 112.3045 111.2258 106.6019 108.9507 106.3111 112.0819 110.2714 112.4411 106.5855 106.2691 111.129 111.1505 111.6029 110.4276 106.3377 105.8867 111.1322 111.2544 110.546 111.9895 106.1233 111.338 109.0442 108.6673 110.1008 109.5556 108.062 107.4057 110.787 110.8041 110.5577 111.052 106.2775 107.1636 110.6463 111.0492 110.4902 111.274 106.2663 106.7814 114.1239 110.6168 110.1864 108.963 106.1163 112.0525 111.2979 111.2195 107.2866 107.3468 107.3959 111.1536 112.0124 111.3843 107.3883 107.2672 107.3937 119.4437 120.8234 119.7264 109.3841 109.0248 101.3431 112.3742 113.5232 110.5602 122.2456 107.9564 129.789 119.9732 120.3301 119.6967 120.0299 119.8171 120.1467 120.236 119.7816 119.9822 120.217 119.7696 120.0132 119.8168 120.1074 120.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 7 7 7 15 15 15 25 25 25 5 5 5 15 15 15 25 25 25 5 5 5 7 7 7 25 25 25 4 4 4 16 16 16 26 26 26 4 4 4 8 8 8 26 26 26 10 10 10 11 11 11 27 27 27 9 9 9 11 11 11 27 27 27 9 9 9 10 10 10 27 27 27 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 19 19 36 36 6 6 17 17 36 36 9 9 9 37 37 37 38 38 38 3 3 3 41 41 41 42 42 42 11 11 21 21 11 11 20 20 17 17 51 51 17 17 52 52 20 20 53 53 21 21 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 14 49 50 2 11 4 28 29 4 28 29 5 30 31 5 30 31 18 41 42 18 41 42 8 16 26 8 16 26 8 16 26 3 28 29 3 28 29 3 28 29 43 44 45 43 44 45 43 44 45 3 30 31 3 30 31 3 30 31 46 47 48 46 47 48 46 47 48 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 17 19 36 17 19 36 17 19 36 13 37 38 13 37 38 13 37 38 12 39 40 12 39 40 12 39 40 20 21 20 21 20 21 1 2 1 2 1 2 10 39 40 10 39 40 10 39 40 1 49 50 1 49 50 1 49 50 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 23 55 23 55 22 55 22 55 -72.8049 50.4362 167.0551 2.5171 -178.4763 28.7628 153.015 -90.6752 -93.7891 30.4631 146.7729 -22.1572 96.6697 -147.247 100.3578 -140.8154 -24.732 -150.0377 87.9594 -31.6075 91.5961 -30.4068 -149.9737 10.0733 132.6147 -106.7945 132.3676 -105.091 15.4998 -106.5169 16.0244 136.6153 -24.2082 -148.4642 92.1539 -146.8909 88.8532 -30.5288 92.8523 -31.4037 -150.7856 -58.9054 -179.0399 61.2515 59.1776 -60.9569 179.3345 179.5132 59.3787 -60.3298 7.2056 -109.1138 132.0853 -115.2189 128.4617 9.6608 124.7036 8.3842 -110.4167 59.0377 -61.099 178.5971 177.6053 57.4686 -62.8353 -62.2036 177.6596 57.3557 25.8129 147.4105 -94.3691 148.2387 -90.1637 28.0567 -91.36 30.2376 148.4581 -28.0352 92.0448 -149.934 -150.5783 -30.4983 87.5228 89.1216 -150.7984 -32.7773 -178.7776 59.5422 -58.0279 -60.1858 178.134 60.5639 60.4753 -61.2049 -178.775 -13.7672 107.0717 -135.2216 -135.0617 -14.2227 103.484 106.8823 -132.2788 -14.5721 19.5985 -100.9244 141.3175 -100.8637 138.6133 20.8553 141.025 20.502 -97.256 107.9886 -71.0866 -130.9473 49.9775 -12.2383 168.6865 -119.9607 58.9459 117.6117 -63.4817 -2.0088 176.8978 -3.6099 117.0122 -125.1877 -124.5933 -3.9712 113.8289 117.6891 -121.6888 -3.8887 -162.5715 76.1946 -50.2033 -38.1204 -159.3543 74.2478 77.9233 -43.3107 -169.7086 -178.838 1.2698 0.2475 -179.6447 178.8908 -2.018 -0.1818 178.9094 -0.0875 -179.9773 179.8055 -0.0844 -0.0445 179.8227 -179.1327 0.7346 -0.139 -179.9585 179.7507 -0.0689 0.2051 -179.9753 -179.6618 0.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 17551 LenP2D= 53143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00140 0.00182 0.00294 0.00309 0.00388 0.00423 0.00448 0.00495 0.00609 0.00624 0.01001 0.01124 0.01501 0.01966 0.02011 0.02058 0.02083 0.02097 0.02107 0.02109 0.02114 0.02115 0.02122 0.02325 0.02676 0.02792 0.03914 0.03987 0.04038 0.04101 0.04194 0.04223 0.04243 0.04317 0.04589 0.04804 0.04899 0.04962 0.05090 0.05241 0.05305 0.05456 0.05478 0.05495 0.05504 0.05548 0.05582 0.05596 0.05619 0.05633 0.05687 0.05882 0.06069 0.06216 0.06329 0.06500 0.06765 0.07022 0.07080 0.07185 0.07195 0.08004 0.08496 0.08751 0.08974 0.09469 0.09522 0.11244 0.11446 0.11887 0.12809 0.13288 0.13942 0.14414 0.14803 0.15935 0.15986 0.16000 0.16000 0.16001 0.16004 0.16011 0.16023 0.16060 0.16113 0.16212 0.17743 0.18097 0.18715 0.19064 0.19921 0.20499 0.21945 0.21994 0.22006 0.22996 0.23536 0.24507 0.25120 0.25330 0.25656 0.26089 0.26468 0.26706 0.27472 0.27582 0.28259 0.28511 0.28560 0.28689 0.28992 0.29445 0.30007 0.30555 0.30696 0.31081 0.31538 0.31871 0.32110 0.32149 0.32239 0.32512 0.32542 0.32899 0.32960 0.33172 0.33220 0.33238 0.33270 0.33297 0.33322 0.33399 0.33414 0.33450 0.33476 0.33724 0.34013 0.34072 0.34122 0.34127 0.34167 0.34178 0.34444 0.34917 0.34965 0.35006 0.35048 0.35678 0.36232 0.38835 0.41762 0.41835 0.45333 0.45705 0.45915 0.46920 0.50517 0.91713 RFO step: Lambda=-2.31984630D-08. 1 2 3 0.00184478 0.00000187 0.00000000 0.00000181 0.00000149 0.00000149 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 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 2.82722 2.63755 2.37038 2.82245 2.79891 2.77699 2.95368 2.95197 2.91165 2.09691 2.91700 2.90797 2.09494 2.94305 2.92779 2.94413 2.09513 2.10769 2.09320 2.08980 2.12134 2.95805 2.08719 2.09411 2.92687 2.09703 2.08557 2.90035 2.89000 2.08876 2.95567 2.08774 2.08864 2.09152 2.08758 2.91274 2.11500 2.08630 2.09076 2.09013 2.09053 2.08964 2.09199 2.09014 2.67740 2.68225 2.08421 2.08063 2.67162 2.07304 2.66804 2.07106 2.67120 2.07114 2.67379 2.07121 2.07093 2.03388 1.88380 2.02955 2.03927 1.82606 1.98619 1.87303 1.98372 1.89498 1.89486 1.79057 1.98917 1.88906 1.99496 1.88042 1.91226 1.80222 1.98500 1.90208 1.98961 1.89929 1.88267 1.84496 1.95233 1.91887 1.92376 1.95147 1.87375 1.79771 1.94471 1.96137 1.96097 1.92250 1.87760 1.84670 1.95091 1.90936 1.96363 1.92364 1.86989 1.79899 1.91204 1.97285 1.92473 1.97632 1.87832 1.95864 1.91480 1.89542 1.92259 1.89777 1.87231 1.84787 1.95002 1.92855 1.93889 1.93458 1.86527 1.83103 1.90932 1.96608 1.92132 1.96456 1.87162 1.92443 1.96212 1.90365 1.90377 1.88883 1.87915 1.92858 1.94666 1.94275 1.88161 1.88465 1.87700 1.94083 1.93508 1.94610 1.88117 1.87565 1.88218 2.09551 2.11220 2.07516 1.93724 1.91035 1.80923 1.92315 1.95137 1.92960 2.15088 1.93473 2.19758 2.10697 2.08463 2.09159 2.10176 2.08461 2.09663 2.09568 2.09149 2.09601 2.10081 2.08938 2.09299 2.08595 2.09807 2.09915 -1.43020 0.69636 2.75544 0.02423 -3.11441 -0.33794 1.75616 -2.44698 -2.66906 -0.57496 1.50509 0.65057 2.75646 -1.41795 2.97655 -1.20074 0.90803 -2.62161 1.53310 -0.54981 1.40299 -0.72549 -2.80840 0.48466 2.65084 -1.50019 2.65998 -1.45702 0.67514 -1.52643 0.63975 2.77192 -0.10630 -2.21904 1.98140 -2.28319 1.88725 -0.19550 1.88938 -0.22336 -2.30611 -1.07551 3.11495 1.01848 1.01258 -1.08015 3.10657 3.12326 1.03053 -1.06595 -0.69099 -2.78572 1.40450 -2.85332 1.33514 -0.75783 1.30019 -0.79454 -2.88751 1.06173 -1.03093 -3.12838 3.11341 1.02075 -1.07670 -1.05762 3.13290 1.03545 0.52865 2.67173 -1.54332 2.69385 -1.44626 0.62188 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0.00008 0.00011 0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00008 0.00001 0.00000 -0.00004 -0.00012 -0.00005 0.00007 0.00000 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00012 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00009 -0.00001 -0.00002 -0.00007 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00017 0.00000 0.00001 0.00002 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00012 0.00022 0.00003 -0.00020 0.00010 0.00005 -0.00004 0.00006 0.00010 -0.00005 -0.00009 0.00003 -0.00002 0.00001 0.00017 0.00006 -0.00005 -0.00007 -0.00007 -0.00004 -0.00001 -0.00013 0.00004 -0.00001 0.00011 0.00001 0.00000 0.00006 -0.00004 0.00002 -0.00009 0.00003 0.00011 -0.00021 0.00015 -0.00005 0.00003 -0.00002 -0.00010 0.00005 -0.00001 -0.00004 0.00006 0.00003 -0.00010 0.00003 -0.00002 0.00011 0.00002 -0.00004 -0.00001 0.00015 -0.00010 0.00017 -0.00022 0.00000 -0.00019 -0.00005 0.00013 0.00001 0.00003 0.00005 0.00008 0.00004 0.00006 -0.00020 0.00011 -0.00009 0.00000 0.00005 -0.00007 0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00005 0.00016 -0.00014 -0.00010 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00077 0.00066 -0.00022 -0.00026 -0.00057 -0.00066 -0.00071 -0.00102 -0.00111 -0.00117 0.00017 0.00022 0.00029 0.00057 0.00063 0.00069 0.00064 0.00081 0.00087 0.00024 0.00041 0.00047 -0.00063 -0.00054 -0.00062 -0.00066 -0.00058 -0.00066 -0.00064 -0.00056 -0.00064 0.00072 0.00089 0.00081 0.00091 0.00108 0.00101 0.00083 0.00100 0.00093 -0.00044 -0.00050 -0.00051 -0.00051 -0.00057 -0.00058 -0.00048 -0.00055 -0.00056 0.00030 0.00022 0.00022 0.00027 0.00018 0.00018 0.00024 0.00015 0.00016 -0.00054 -0.00052 -0.00054 -0.00041 -0.00039 -0.00042 -0.00040 -0.00038 -0.00040 -0.00161 -0.00173 -0.00178 -0.00154 -0.00166 -0.00171 -0.00159 -0.00171 -0.00176 0.00028 0.00022 0.00028 0.00013 0.00007 0.00013 0.00028 0.00022 0.00028 -0.00056 -0.00065 -0.00060 -0.00034 -0.00043 -0.00039 -0.00051 -0.00060 -0.00055 0.00230 0.00259 0.00262 0.00252 0.00280 0.00284 0.00256 0.00285 0.00288 0.00115 0.00126 0.00114 0.00116 0.00126 0.00115 0.00110 0.00121 0.00109 -0.00044 -0.00027 -0.00039 -0.00022 -0.00037 -0.00020 0.00004 0.00000 0.00007 0.00003 0.00001 -0.00003 -0.00213 -0.00228 -0.00218 -0.00240 -0.00255 -0.00246 -0.00237 -0.00252 -0.00243 0.00142 0.00133 0.00144 0.00139 0.00129 0.00141 0.00123 0.00114 0.00125 0.00010 0.00013 -0.00007 -0.00004 -0.00011 -0.00006 0.00006 0.00011 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00001 2.82715 2.63757 2.37038 2.82241 2.79879 2.77694 2.95375 2.95198 2.91166 2.09693 2.91703 2.90793 2.09494 2.94317 2.92782 2.94417 2.09512 2.10771 2.09321 2.08979 2.12134 2.95814 2.08718 2.09410 2.92680 2.09703 2.08556 2.90035 2.88997 2.08875 2.95551 2.08774 2.08865 2.09154 2.08758 2.91277 2.11504 2.08630 2.09077 2.09012 2.09054 2.08964 2.09198 2.09013 2.67741 2.68225 2.08422 2.08064 2.67162 2.07304 2.66805 2.07106 2.67120 2.07114 2.67378 2.07121 2.07093 2.03391 1.88383 2.02967 2.03949 1.82609 1.98600 1.87313 1.98377 1.89495 1.89492 1.79067 1.98912 1.88897 1.99500 1.88040 1.91228 1.80239 1.98506 1.90204 1.98955 1.89921 1.88262 1.84495 1.95219 1.91890 1.92375 1.95158 1.87375 1.79771 1.94477 1.96134 1.96099 1.92242 1.87763 1.84681 1.95070 1.90951 1.96357 1.92366 1.86987 1.79889 1.91209 1.97283 1.92470 1.97638 1.87835 1.95854 1.91483 1.89541 1.92270 1.89779 1.87227 1.84786 1.95017 1.92845 1.93906 1.93436 1.86527 1.83084 1.90927 1.96621 1.92133 1.96459 1.87167 1.92451 1.96216 1.90370 1.90357 1.88895 1.87906 1.92859 1.94671 1.94268 1.88163 1.88462 1.87702 1.94078 1.93510 1.94613 1.88116 1.87566 1.88217 2.09550 2.11221 2.07516 1.93729 1.91031 1.80928 1.92330 1.95124 1.92949 2.15084 1.93470 2.19764 2.10697 2.08462 2.09159 2.10176 2.08462 2.09662 2.09568 2.09148 2.09602 2.10081 2.08938 2.09299 2.08595 2.09807 2.09916 -1.42964 0.69713 2.75610 0.02401 -3.11467 -0.33851 1.75550 -2.44769 -2.67008 -0.57608 1.50392 0.65073 2.75668 -1.41767 2.97712 -1.20012 0.90873 -2.62097 1.53391 -0.54894 1.40323 -0.72508 -2.80793 0.48403 2.65030 -1.50081 2.65932 -1.45760 0.67448 -1.52707 0.63920 2.77128 -0.10558 -2.21815 1.98221 -2.28228 1.88833 -0.19449 1.89022 -0.22235 -2.30518 -1.07595 3.11445 1.01796 1.01207 -1.08072 3.10598 3.12277 1.02998 -1.06650 -0.69068 -2.78550 1.40472 -2.85305 1.33532 -0.75765 1.30043 -0.79439 -2.88735 1.06119 -1.03145 -3.12893 3.11300 1.02036 -1.07712 -1.05802 3.13253 1.03505 0.52704 2.67000 -1.54511 2.69230 -1.44792 0.62016 -1.48997 0.65300 2.72108 -0.72209 1.32671 -2.86195 -2.88441 -0.83562 1.25891 1.29693 -2.93746 -0.84293 -3.10393 1.03585 -1.00547 -1.04367 3.09611 1.05479 1.06744 -1.07597 -3.11729 -0.13252 1.98080 -2.22802 -2.26727 -0.15396 1.92041 1.93022 -2.23965 -0.16528 0.64228 -1.41824 2.78506 -1.39760 2.82506 0.74518 2.77976 0.71924 -1.36064 1.95601 -1.15813 -2.18822 0.98083 -0.14106 3.02799 -2.24249 0.90211 1.87622 -1.26237 -0.18670 2.95790 -0.31358 1.73875 -2.45740 -2.43406 -0.38174 1.70530 1.77806 -2.45280 -0.36577 -2.98585 1.17817 -0.97496 -0.82327 -2.94243 1.18762 1.21632 -0.90284 -3.05598 -3.10672 0.03468 0.00799 -3.13379 3.10833 -0.05367 -0.00612 3.11507 -0.00355 3.14059 3.13823 -0.00082 -0.00018 3.13734 -3.12123 0.01629 -0.00285 -3.13985 3.13619 -0.00081 0.00471 -3.14149 -3.13281 0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.009681 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.003566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 18 19 19 7 8 14 5 7 15 25 8 16 26 9 10 11 27 28 29 30 31 12 32 33 13 34 35 17 19 36 13 37 38 39 40 18 41 42 43 44 45 46 47 48 20 21 49 50 22 51 23 52 24 53 24 54 55 1.4961 1.3957 1.2544 1.4936 1.4811 1.4695 1.563 1.5621 1.5408 1.1096 1.5436 1.5388 1.1086 1.5574 1.5493 1.558 1.1087 1.1153 1.1077 1.1059 1.1226 1.5653 1.1045 1.1082 1.5488 1.1097 1.1036 1.5348 1.5293 1.1053 1.5641 1.1048 1.1053 1.1068 1.1047 1.5414 1.1192 1.104 1.1064 1.106 1.1063 1.1058 1.107 1.1061 1.4168 1.4194 1.1029 1.101 1.4138 1.097 1.4119 1.096 1.4135 1.096 1.4149 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 8 5 5 5 7 7 15 4 4 4 8 8 16 9 9 9 10 10 11 3 3 3 4 4 28 3 3 3 5 5 30 6 6 6 12 12 32 6 6 6 13 13 34 6 6 6 17 17 19 9 9 9 13 13 37 10 10 10 12 12 39 3 3 3 18 18 41 4 4 4 43 43 44 5 5 5 46 46 47 11 11 20 1 1 1 14 14 49 1 1 2 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 8 14 14 7 15 25 15 25 25 8 16 26 16 26 26 10 11 27 11 27 27 4 28 29 28 29 29 5 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 17 19 36 19 36 36 13 37 38 37 38 38 12 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 20 21 21 14 49 50 49 50 50 2 11 11 22 51 51 23 52 52 24 53 53 24 54 54 23 55 55 116.5325 107.934 116.2845 116.8414 104.6255 113.8006 107.3166 113.6587 108.5746 108.5678 102.5921 113.9708 108.2354 114.3029 107.7403 109.5646 103.2594 113.7323 108.9814 113.9965 108.8211 107.8688 105.7081 111.86 109.9429 110.2234 111.8109 107.3579 103.0011 111.4237 112.3784 112.3552 110.1514 107.5786 105.8082 111.7788 109.3982 112.5075 110.2162 107.1369 103.0743 109.5517 113.0358 110.2791 113.235 107.6196 112.2218 109.7101 108.5998 110.1564 108.734 107.2754 105.8752 111.7279 110.4976 111.0899 110.8431 106.872 104.91 109.3959 112.6479 110.0835 112.5611 107.2357 110.2616 112.4211 109.0709 109.0783 108.2222 107.6675 110.4997 111.5352 111.3113 107.8084 107.9824 107.5444 111.2013 110.8721 111.5031 107.7831 107.4669 107.8408 120.0638 121.0199 118.8982 110.9955 109.4548 103.6611 110.1881 111.8053 110.5577 123.2362 110.8517 125.9119 120.7203 119.4404 119.8392 120.4221 119.4395 120.128 120.0739 119.8333 120.0927 120.3674 119.7128 119.9194 119.5164 120.2105 120.2727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 7 7 7 15 15 15 25 25 25 5 5 5 15 15 15 25 25 25 5 5 5 7 7 7 25 25 25 4 4 4 16 16 16 26 26 26 4 4 4 8 8 8 26 26 26 10 10 10 11 11 11 27 27 27 9 9 9 11 11 11 27 27 27 9 9 9 10 10 10 27 27 27 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 6 6 19 19 36 36 6 6 17 17 36 36 9 9 9 37 37 37 38 38 38 3 3 3 41 41 41 42 42 42 11 11 21 21 11 11 20 20 17 17 51 51 17 17 52 52 20 20 53 53 21 21 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 14 49 50 2 11 4 28 29 4 28 29 5 30 31 5 30 31 18 41 42 18 41 42 8 16 26 8 16 26 8 16 26 3 28 29 3 28 29 3 28 29 43 44 45 43 44 45 43 44 45 3 30 31 3 30 31 3 30 31 46 47 48 46 47 48 46 47 48 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 17 19 36 17 19 36 17 19 36 13 37 38 13 37 38 13 37 38 12 39 40 12 39 40 12 39 40 20 21 20 21 20 21 1 2 1 2 1 2 10 39 40 10 39 40 10 39 40 1 49 50 1 49 50 1 49 50 22 51 22 51 23 52 23 52 24 53 24 53 24 54 24 54 23 55 23 55 22 55 22 -81.9442 39.8984 157.8749 1.3882 -178.4427 -19.3626 100.6203 -140.2015 -152.9259 -32.943 86.2352 37.2747 157.9333 -81.2426 170.5438 -68.7976 52.0265 -150.2071 87.84 -31.5017 80.3855 -41.5675 -160.9092 27.7688 151.8818 -85.9544 152.4057 -83.4813 38.6825 -87.4578 36.6552 158.8191 -6.0904 -127.1415 113.5257 -130.8174 108.1315 -11.2013 108.2538 -12.7974 -132.1301 -61.622 178.4735 58.3544 58.0167 -61.8878 177.9931 178.9494 59.0449 -61.0742 -39.5906 -159.6097 80.4719 -163.483 76.4978 -43.4205 74.4952 -45.5239 -165.4422 60.8328 -59.0681 -179.2432 178.3855 58.4846 -61.6904 -60.5969 179.5021 59.3271 30.2892 153.0786 -88.426 154.346 -82.8645 35.6308 -85.2776 37.5119 156.0072 -41.3889 76.0023 -163.9939 -165.2723 -47.8811 72.1228 74.2923 -168.3165 -48.3127 -177.8099 59.3869 -57.5748 -59.7781 177.4187 60.457 61.1891 -61.6141 -178.5757 -7.7244 113.343 -127.8063 -130.0494 -8.982 109.8687 110.4469 -128.4857 -9.635 36.734 -81.3315 159.5067 -80.1429 161.7915 42.6297 159.2056 41.14 -78.0218 112.0961 -66.3405 -125.353 56.2103 -8.0611 173.5022 -128.4876 51.687 107.4953 -72.3301 -10.6979 169.4767 -17.8449 99.7533 -140.6736 -139.3241 -21.7259 97.8472 102.011 -140.3908 -20.8177 -171.1581 67.4284 -55.9436 -47.2495 -168.663 67.965 69.6191 -51.7943 -175.1664 -178.0077 1.9797 0.462 -179.5506 178.1003 -3.0713 -0.3542 178.4742 -0.2052 179.9411 179.8074 -0.0463 -0.0097 179.757 -178.83 0.9367 -0.1644 -179.8988 179.6889 -0.0454 0.2712 -179.9946 -179.495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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0.18945 -0.08909 -0.07219 0.47937 0.11368 -0.30463 0.00296 -0.05351 0.18007 -0.15967 0.02446 -0.16660 -0.43651 -0.07808 0.27021 0.00767 0.08940 0.57009 0.26897 0.45001 1.00483 -1.92729 -0.99647 -1.77575 1.74804 -1.47683 0.84018 0.45856 -0.07781 -0.17908 -0.90616 -0.15555 -0.01026 -0.12625 0.25649 -0.15660 -0.13870 -0.18287 0.36701 0.09208 -0.03669 -0.00092 0.41480 -0.03142 0.17485 -0.80713 0.23274 0.29870 -0.48984 -0.41160 0.04536 -0.17668 0.21616 -0.22963 0.21244 0.17639 0.21763 -0.04845 -0.09379 0.18332 -0.38233 -0.23870 -0.06513 0.73718 -0.19377 -0.74843 -0.37163 0.22183 -1.36093 1.40655 0.75561 0.08651 0.76110 0.72949 1.34775 0.95073 -0.41744 -0.63604 -0.70119 1.18665 1.35389 -0.71255 -1.54443 -1.81222 0.25544 0.30247 -0.50255 -0.29708 -1.33659 -0.95014 -0.78079 -0.82228 -0.45749 -0.00930 -0.01157 -0.08996 0.04935 0.05242 -0.00683 0.00222 -0.06346 0.09666 -0.01374 -0.00650 0.02968 0.00899 0.00185 0.00478 0.00604 -0.00048 -0.01565 0.01661 -0.00622 -0.03515 -0.06674 -0.03381 0.00273 -0.00240 0.00804 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 55 H 1S 2S 1 1.4089 -0.2306 2.0638 2.5095 -131.4381 -144.3540 -147.7223 -2.1977 1.1106 2.8753 9.7334 -3.1826 -6.5508 -2.1977 1.1106 2.8753 -65.7355 57.0593 71.3109 -27.5777 39.7708 3.4525 -43.8599 14.8018 27.3107 -2.1781 -12510.2945 -1467.1606 -2388.0798 -310.8182 456.0422 -171.3955 451.7224 337.8136 479.0846 -2383.5872 -2516.7855 -659.1239 207.2758 86.9502 -59.4399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:15,16,24,22,23,12,13,20,21,9,10,14,18,7,8,4,5,17,6,11,19,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,18.3,21.3,23.1/rA:55OO1NCCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s4;s3s5;s6;s6;s6;s9;s10s12;s3;s4;s5;s11;s1s14;s1s2s11;s17;s17;s20;s21;s22s23;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893479 0.0876286 0.0779496 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= 282 282 284 284 284 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 16894 LenP2D= 50832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.53D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 280 281 281 281 282 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.11980541952 -1022.20568727132 -0.085881851791 -1022.50361589143 -0.297928620113 -1021.21115001051 1.292465880915 -1022.47922384543 -1.268073834919 -1022.63269839771 -0.153474552272 -1022.63327531770 -0.000576919997 -1022.63368052637 -0.000405208664 -1022.63372065832 -0.000040131953 -1022.63383989488 -0.000119236566 -1022.63384529124 -0.000005396357 -1022.63384295569 0.000002335550 -1022.63384605795 -0.000003102255 -1022.63384616152 -0.000000103571 -1022.63384616556 -0.000000004043 -1022.63384616571 -0.000000000150 -1022.63384616583 -0.000000000122 -1022.63384617 17 1.018237808196e+03 -6.524442668590e+03 2.411235175683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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. 5.54290281e-01 -9.07409107e-02 8.11969503e-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 55 8 8 7 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 1 -0.008342482 0.014836945 0.015539177 0.006804912 -0.045676595 -0.053666209 -0.007677817 -0.020020481 0.009514163 -0.001557288 -0.001330993 -0.002154110 0.002365336 0.001204276 0.000166243 -0.000309690 -0.003408223 -0.003128216 0.002134566 0.009807117 -0.008158312 0.002574176 0.014010401 -0.013774890 0.005186566 0.000457099 -0.002195569 -0.005889721 0.000796962 -0.001696600 0.000362684 0.001284961 0.004326570 0.008964650 -0.006292755 0.006510564 -0.007543953 -0.005800788 0.006849065 0.002753725 0.002062202 -0.012786554 0.003471219 -0.005480014 0.000673853 0.003400293 0.000103614 0.005007620 0.006051319 0.002884502 0.005023046 0.000877887 0.001646576 0.003393353 -0.009419574 0.037695818 0.049047110 -0.000228770 0.002337199 0.002346546 0.004591111 -0.007838734 -0.004568387 -0.007048012 0.007046200 0.004335998 -0.002158083 -0.005261569 -0.007676028 -0.009355811 0.001492052 -0.004880593 0.000721664 0.003916623 -0.000345820 -0.002801016 -0.003128537 -0.000136032 0.000617849 0.004094339 0.002900387 -0.002836339 0.002211463 0.000351915 0.004265861 -0.002858262 0.002138602 0.001231279 -0.000452608 0.003465707 -0.003085290 -0.002028379 -0.000940931 0.002013837 -0.000230041 -0.001532284 -0.001485737 0.003132136 -0.000119100 0.001756200 0.003023469 0.000150760 -0.001629596 0.000562781 -0.000286433 -0.000500841 -0.009739753 -0.009026180 0.000317969 -0.001477996 0.000160120 0.001493894 0.000148694 0.001426271 -0.000320190 -0.001218502 -0.000623297 -0.001298567 0.000030603 0.001860240 0.000098470 0.002685008 0.003996339 0.003082839 0.007281607 0.001233285 0.000912007 0.006093664 -0.002967091 0.000170184 -0.005746129 -0.004156913 0.004322954 -0.002034476 0.004927266 0.004820949 -0.004377681 0.002483992 -0.006393761 -0.003014763 -0.000621964 0.000418258 0.005540405 0.004468504 0.003990668 -0.000679653 -0.001869272 0.006401294 -0.002418735 -0.004431116 0.002425550 0.002612544 0.004353363 0.000837471 -0.000467907 -0.000342424 -0.003456821 0.003344443 0.001738655 -0.001257694 -0.002323513 -0.003908975 -0.004840589 0.000963384 -0.002395411 0.053666209 0.008776247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1022.65386941877 -1022.65396689379 -0.000097475019 -1022.65443691714 -0.000470023343 -1022.65443853809 -0.000001620958 -1022.65443953334 -0.000000995246 -1022.65444108422 -0.000001550880 -1022.65444161397 -0.000000529744 -1022.65444162804 -0.000000014074 -1022.65444162816 -0.000000000119 -1022.65444162829 -0.000000000129 -1022.65444162828 0.000000000011 -1022.65444163 11 1.017314702905e+03 -6.412590630746e+03 2.355873527539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 402653184 MDV= 402465435 LenX= 402465435 LenY= 402373790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 V V -18.801405 -18.755306 -13.983353 -10.022004 -9.945496 -9.918847 -9.917726 -9.914703 -9.913345 -9.912025 -9.903470 -9.902470 -9.902067 -9.902015 -9.900391 -9.900198 -9.898836 -9.897300 -9.885737 -9.885145 -9.885007 -9.884233 -9.883934 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0.191188 0.196811 0.199504 0.201739 0.206169 0.209063 0.214324 0.217889 0.219542 0.220080 0.229780 0.231497 0.238919 0.242934 0.251176 0.253149 0.258462 0.260385 0.263376 0.269530 0.275816 0.278820 0.280938 0.282916 0.284574 0.288439 0.294654 0.299355 0.303582 0.307008 0.308722 0.317045 0.320133 0.328237 0.333558 0.341547 0.344915 0.346500 0.354764 0.357279 0.364474 0.367050 0.369104 0.370292 0.380300 0.385407 0.387262 0.397129 0.398869 0.401954 0.411319 0.414504 0.420501 0.428328 0.431262 0.434949 0.438221 0.448688 0.449963 0.457923 0.466057 0.471267 0.472099 0.484670 0.486448 0.496725 0.504319 0.506650 0.514546 0.516210 0.532161 0.540041 0.552006 0.561737 0.572408 0.578645 0.583735 0.601429 0.603889 0.614652 0.621711 0.630396 0.649813 0.656758 0.663008 0.697471 0.701488 0.733857 0.755893 0.783540 0.799803 0.808896 0.826390 0.828223 0.840668 0.861761 0.874323 0.881949 0.899415 0.915946 0.918375 0.925882 0.929784 0.940519 0.944948 0.952323 0.961121 0.969591 0.978399 0.989256 1.002505 1.015161 1.021966 1.036501 1.040243 1.052368 1.060555 1.061644 1.072475 1.079246 1.091119 1.098579 1.100189 1.108385 1.119716 1.124367 1.134691 1.142113 1.153308 1.164289 1.168952 1.188001 1.195098 1.205500 1.219273 1.233779 1.240312 1.241508 1.272201 1.287713 1.300708 1.352914 1.357340 1.368275 1.396393 1.498162 1.511819 1.534819 1.543350 1.583523 1.753688 1.791173 22.321885 22.461989 22.477542 22.515446 22.532859 22.563143 22.564236 22.577669 22.603764 22.619262 22.624964 22.627097 22.648776 22.656960 22.675008 22.681511 22.695333 22.700658 22.707836 22.724571 22.785877 31.548585 41.528025 41.576707 29.115514 29.116701 22.048937 15.955906 15.958152 15.957653 15.955007 15.955027 15.957854 15.958447 15.955796 15.955924 15.954845 15.955984 15.958260 15.958844 15.958181 15.954290 15.958926 15.958324 15.957480 15.957096 15.957280 15.957039 2.484292 2.811974 1.678037 1.451604 1.362394 1.425560 1.484226 1.572430 1.428478 1.604337 1.559159 1.402558 1.518888 1.458348 1.547077 1.573232 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1.447538 1.294389 1.420808 1.509338 1.457989 1.673051 1.534678 1.605756 1.659667 1.692561 1.567139 1.640346 1.684042 1.766694 1.485717 1.735802 1.984926 1.974026 1.656385 1.929732 1.659884 1.924413 1.571600 1.928589 1.785748 1.812412 1.890955 2.021107 2.171963 2.222067 2.174527 2.153546 2.373874 2.353147 2.164195 2.428652 2.266124 2.238463 2.267053 2.453615 2.095676 2.265778 2.172678 2.113487 1.847067 2.179763 1.952444 2.142579 1.890387 2.034989 1.899822 2.060723 1.989891 1.938887 1.991311 2.527626 2.601275 2.166579 2.034582 2.069542 2.132990 2.441870 2.225601 2.138080 2.503573 2.582041 2.539473 2.511362 2.510076 2.660803 2.872637 2.796045 2.742336 2.820348 2.943253 2.953118 2.894544 2.956222 2.942154 3.009738 2.912176 2.896063 3.003743 2.976154 3.010839 2.912807 2.997294 2.891586 2.857163 2.717775 2.854601 2.848385 2.790944 2.647219 2.735750 2.725665 2.794292 2.750336 2.697395 2.719041 2.695450 2.661421 2.667020 2.684726 2.680000 2.742447 2.740817 2.642249 2.629777 2.873849 2.731299 2.765806 2.621235 2.793047 2.889686 2.877049 2.766815 2.847655 2.889478 2.863298 2.944638 3.260007 2.985480 3.190639 3.726929 5.003253 5.318235 57.408740 57.407918 57.409938 57.410829 57.412274 57.406061 57.407515 57.408210 57.389491 57.411888 57.398817 57.403674 57.394824 57.395056 57.388631 57.382226 57.391504 57.375011 57.377204 57.391115 57.383191 80.072258 105.847312 105.839220 1.017314702905D+03 PT27727.700S Fri Dec 1 07:13:05 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|55 H 1S|2S 1.13234 0.85929 0.94735 0.88761 1.07815 1.15990 1.20556 0.25616 0.32336 0.40338 1.13242 0.85922 0.97023 0.83679 1.22041 1.12706 1.07340 0.40028 0.33860 0.25615 1.15952 0.83073 0.84149 0.76024 0.90692 1.01070 1.05888 0.07521 0.19936 0.23219 1.17435 0.81412 0.72836 0.54014 0.86687 0.88182 0.86652 0.02910 0.10871 0.06631 1.17435 0.81411 0.72713 0.55212 0.89308 0.85529 0.86609 0.10752 0.04285 0.02853 1.17437 0.81405 0.72742 0.56440 0.85770 0.85639 0.89210 0.01549 0.06581 0.10589 1.17437 0.81411 0.73383 0.64243 0.86722 0.85745 0.89724 0.18491 0.17082 0.13893 1.17437 0.81411 0.73271 0.66227 0.87046 0.89365 0.86028 0.12752 0.17300 0.18213 1.17428 0.81416 0.72336 0.63829 0.88751 0.90865 0.87350 0.15326 0.18695 0.11743 1.17429 0.81415 0.72492 0.63283 0.90145 0.90329 0.86215 0.16993 0.17347 0.11697 1.17425 0.81385 0.71917 0.70492 0.86865 0.90691 0.88284 0.07641 0.13511 0.16285 1.17429 0.81423 0.72500 0.60851 0.86639 0.90818 0.88758 0.10043 0.20439 0.15700 1.17429 0.81423 0.72508 0.60933 0.85765 0.90435 0.90045 0.09080 0.19791 0.17318 1.17434 0.81415 0.73491 0.63053 0.80481 0.89620 0.93124 0.02874 0.14203 0.17750 1.17423 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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1.04385 0.41828 0.33810 0.28638 1.15934 0.83096 0.82595 0.73434 0.90706 0.92322 1.19596 0.07296 0.09611 0.34842 1.17435 0.81413 0.72574 0.54709 0.86089 0.85344 0.89273 0.03646 0.04770 0.10594 1.17435 0.81408 0.72554 0.56179 0.85103 0.85825 0.90135 0.01738 0.06120 0.13686 1.17438 0.81407 0.72622 0.57178 0.85507 0.84770 0.89847 0.01840 0.03376 0.10382 1.17437 0.81419 0.73218 0.64760 0.83118 0.84519 0.94086 0.07947 0.12468 0.23606 1.17436 0.81416 0.73213 0.63725 0.86273 0.86463 0.89620 0.09823 0.15356 0.16529 1.17431 0.81419 0.72191 0.65172 0.89174 0.88830 0.87319 0.15526 0.16891 0.14771 1.17431 0.81417 0.72408 0.63713 0.89246 0.87786 0.88381 0.18519 0.10748 0.16451 1.17426 0.81386 0.71823 0.71792 0.85006 0.90782 0.89392 0.06915 0.12250 0.16009 1.17433 0.81426 0.72380 0.62143 0.84662 0.89736 0.89952 0.09156 0.17577 0.17136 1.17432 0.81423 0.72433 0.62551 0.86306 0.87595 0.90700 0.11245 0.13968 0.20911 1.17431 0.81423 0.73521 0.61633 0.80746 0.92380 0.91266 0.02544 0.15626 0.17603 1.17426 0.81432 0.72580 0.70203 0.90417 0.91428 0.88558 0.21277 0.23384 0.18539 1.17425 0.81433 0.72479 0.69749 0.89479 0.90879 0.90254 0.19758 0.21679 0.21012 1.17441 0.81390 0.75401 0.40476 0.84023 0.85646 0.87968 -0.00550 -0.06406 -0.16022 1.17446 0.81405 0.75222 0.62323 0.71106 0.94804 0.91219 0.04496 0.17495 0.16427 1.17467 0.81377 0.80376 0.29111 0.85868 0.76173 0.80307 0.06150 0.09298 0.10312 1.17439 0.81403 0.75235 0.55492 0.86181 0.85377 0.89647 0.14120 0.17886 0.22481 1.17437 0.81401 0.75127 0.56113 0.87059 0.86586 0.88029 0.14032 0.23764 0.08764 1.17442 0.81414 0.75485 0.52491 0.86303 0.86095 0.87983 0.13777 0.18826 0.03058 1.17442 0.81412 0.75450 0.53167 0.85654 0.84899 0.89818 0.07763 0.10710 0.17752 1.17442 0.81417 0.75478 0.53650 0.87055 0.84807 0.88371 0.17223 0.10368 0.08719 0.51779 0.26673 0.51569 0.25497 0.51593 0.23594 0.51580 0.29369 0.51678 0.25692 0.51820 0.26296 0.51096 0.31647 0.51548 0.26060 0.51553 0.26849 0.51379 0.29869 0.51472 0.24258 0.51228 0.24728 0.51626 0.27034 0.51615 0.27624 0.51529 0.27336 0.51538 0.27465 0.51017 0.30306 0.51437 0.23668 0.51003 0.26987 0.51097 0.27177 0.51141 0.27420 0.51109 0.26989 0.51025 0.28137 0.51057 0.27268 0.50939 0.24939 0.51725 0.25287 0.51664 0.25069 0.51231 0.22226 0.51630 0.25958 0.51617 0.25968 0.51602 0.25690 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 55 O O N 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 H -0.258257 -0.248084 -0.094328 -0.058475 -0.101830 -0.043658 -0.425787 -0.398558 -0.487237 -0.461004 -0.427805 -0.415989 -0.445655 -0.341742 -0.752439 -0.741480 0.506335 -0.319422 0.235612 -0.452613 -0.383129 -0.228736 -0.240662 -0.245298 0.215478 0.229338 0.248129 0.190518 0.226306 0.218848 0.172564 0.223918 0.215978 0.187524 0.242705 0.240445 0.213395 0.207616 0.211349 0.209966 0.186767 0.248951 0.220095 0.217257 0.214392 0.219013 0.208381 0.216752 0.241223 0.229884 0.232669 0.265437 0.224114 0.224154 0.227075 0.00000 4.85020874e-01 1.78029724e-01 6.73215190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2328 0.4525 1.7111 2.1570 -130.5068 -143.4611 -145.2185 -1.5353 1.6837 -0.5758 9.2220 -3.7323 -5.4897 -1.5353 1.6837 -0.5758 -40.4540 73.8781 40.6019 -29.0907 50.7111 -7.9603 -49.3134 22.0332 16.9883 -4.1376 -14655.4935 -2152.3852 -1933.5506 -781.8230 597.0409 -589.1356 543.7719 510.1520 544.7600 -2793.2592 -2755.4885 -714.0121 162.2244 132.1016 -189.1575 0 -1022.6544416 3.716E-9 1.061E-5 6.8563447,-2.7748748,-4.0814698,-1.1414275,1.2518089,-0.4280935 C01 [X(C21H31N1O2)] 0.4850209 0.1780297 0.6732152 @ 0.000006275 -0.000003346 -0.000019406 0.000005876 -0.000003284 -0.000005739 -0.000001443 0.000024261 0.000058759 0.000010412 -0.000006856 -0.000001625 0.000029492 0.000023543 0.000014813 0.000000545 0.000002051 -0.000004120 0.000042367 -0.000016782 -0.000027926 -0.000025869 0.000006663 -0.000023807 0.000012679 0.000011103 0.000012671 -0.000013030 -0.000003823 -0.000004989 -0.000003297 0.000008438 -0.000010249 -0.000023427 -0.000015767 -0.000019528 0.000018570 0.000013221 0.000023980 -0.000010119 -0.000007456 -0.000017290 -0.000002837 0.000002081 0.000001835 -0.000008726 -0.000005863 -0.000001950 0.000000581 -0.000005687 -0.000002901 -0.000020826 -0.000014798 0.000015723 0.000007418 0.000001290 0.000020127 -0.000009472 -0.000006300 -0.000004077 0.000001685 -0.000001284 -0.000003228 0.000001584 -0.000004554 -0.000003873 -0.000001661 -0.000003088 0.000000270 0.000002032 -0.000007068 -0.000006967 -0.000005367 -0.000004252 0.000013597 -0.000004370 -0.000006734 -0.000001127 0.000000078 0.000001857 0.000000373 -0.000009551 0.000013961 0.000008483 -0.000003550 0.000000978 0.000003218 0.000003286 -0.000004338 -0.000004386 0.000003053 -0.000001439 -0.000006918 -0.000008234 -0.000002893 -0.000005564 0.000008078 -0.000003943 -0.000001828 0.000001345 -0.000001007 -0.000000917 0.000000531 0.000000204 -0.000000310 0.000001998 0.000002816 -0.000003772 0.000006936 0.000001447 0.000016251 -0.000008751 0.000014523 0.000004140 0.000002553 0.000003071 -0.000007099 -0.000000846 -0.000006282 0.000000783 -0.000013045 0.000005926 0.000003234 0.000000758 -0.000004917 0.000008704 -0.000000390 0.000002194 0.000004304 0.000003348 0.000003737 0.000005406 0.000000301 0.000002059 0.000002729 0.000001175 -0.000001514 0.000000120 -0.000002457 0.000007449 -0.000000688 0.000001722 0.000000735 -0.000002406 -0.000006049 0.000008266 -0.000001789 0.000006800 0.000002589 -0.000005995 -0.000000216 0.000000068 -0.000004604 -0.000000523 -0.000005058 0.000000141 -0.000000380 -0.000003784 -0.000006367 0.000002321 -0.000006119 -0.000002925 0.000000631 -0.000006293 -0.000005289 298.2301999999998 AuxInfo=1/0/N:15,16,24,22,23,12,13,20,21,9,10,14,18,7,8,4,5,17,6,11,19,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,18.3,21.3,23.1/rA:55OO1NCCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s4;s3s5;s6;s6;s6;s9;s10s12;s3;s4;s5;s11;s1s14;s1s2s11;s17;s17;s20;s21;s22s23;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000222042 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:15,16,24,22,23,12,13,20,21,9,10,14,18,7,8,4,5,17,6,11,19,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,18.3,21.3,23.1/rA:55OO1NCCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s4;s3s5;s6;s6;s6;s9;s10s12;s3;s4;s5;s11;s1s14;s1s2s11;s17;s17;s20;s21;s22s23;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9249.inp" -scrdir="/scratch/" chk=000222042-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 000222042 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 16 16 14 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000218 0.000064 0.124645 0.023355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.254390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.7479465161 302 700 302 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 55 55 55 1.00e+00 60 F C21H31NO2 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 0 298.2301999999998 AuxInfo=1/0/N:15,16,24,22,23,12,13,20,21,9,10,14,18,7,8,4,5,17,6,11,19,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,8.3,9.3,18.3,21.3,23.1/rA:55OO1NCCCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s4;s3s5;s6;s6;s6;s9;s10s12;s3;s4;s5;s11;s1s14;s1s2s11;s17;s17;s20;s21;s22s23;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3893479 0.0876286 0.0779496 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= 21321 NPrTT= 106627 LenC2= 16894 LenP2D= 50832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.53D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 281 281 281 281 281 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.15534545591 -1022.18184855531 -0.026503099395 -1022.45396191201 -0.272113356702 -1021.39461499093 1.059346921081 -1022.55015007209 -1.155535081159 -1022.65081667161 -0.100666599521 -1022.65388605419 -0.003069382581 -1022.65414428474 -0.000258230548 -1022.65420104432 -0.000056759578 -1022.65420789552 -0.000006851205 -1022.65445786665 -0.000249971131 -1022.65446194818 -0.000004081523 -1022.65445965489 0.000002293285 -1022.65446227992 -0.000002625028 -1022.65446236457 -0.000000084652 -1022.65446236541 -0.000000000843 -1022.65446236553 -0.000000000118 -1022.65446236557 -0.000000000037 -1022.65446237 18 1.017314456221e+03 -6.412589845436e+03 2.355872980333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 402653184 MDV= 402464927 LenX= 402464927 LenY= 402373282 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652328 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= 650000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 3.08D+02 6.55D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.41D+02 3.60D+00. 165 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.41D-01 5.76D-02. 165 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.42D-04 7.14D-04. 78 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.21D-08 1.03D-05. 3 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 9.57D-13 6.21D-08. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 6.55D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 743 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.966 24.822 217.897 0.593 1.338 208.298 377.934 53.982 343.890 4.410 -0.102 424.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9076.900S Fri Dec 1 07:51:07 2017 -18.80142 -18.75533 -13.98336 -10.02204 -9.94549 -9.91884 -9.91774 -9.91471 -9.91334 -9.91202 -9.90347 -9.90247 -9.90206 -9.90202 -9.90040 -9.90020 -9.89884 -9.89730 -9.88574 -9.88515 -9.88501 -9.88423 -9.88395 -9.88240 -1.00134 -0.92441 -0.84280 -0.77955 -0.75597 -0.73379 -0.71312 -0.67794 -0.67472 -0.66995 -0.65230 -0.63148 -0.61865 -0.61232 -0.59222 -0.55638 -0.54392 -0.52933 -0.51131 -0.50369 -0.50092 -0.49875 -0.48337 -0.45857 -0.44749 -0.43479 -0.43077 -0.42264 -0.41649 -0.41107 -0.39874 -0.39506 -0.38955 -0.38505 -0.38045 -0.37606 -0.37024 -0.36724 -0.36199 -0.35833 -0.35207 -0.34536 -0.33895 -0.33637 -0.33084 -0.32286 -0.31728 -0.30885 -0.30660 -0.30365 -0.29585 -0.29213 -0.28942 -0.28764 -0.28383 -0.28051 -0.27437 -0.27423 -0.27395 -0.26720 -0.26624 -0.25090 -0.22612 -0.22131 -0.21238 -0.15707 -0.04867 -0.03443 -0.02548 0.04624 0.07183 0.08353 0.08518 0.09155 0.09413 0.09594 0.10073 0.10300 0.10579 0.11096 0.11491 0.11565 0.11940 0.12329 0.12597 0.13164 0.13322 0.13763 0.13863 0.14196 0.14835 0.15215 0.15390 0.15620 0.16129 0.16247 0.16677 0.16786 0.17030 0.17395 0.17747 0.18316 0.19118 0.19681 0.19950 0.20174 0.20618 0.20906 0.21432 0.21789 0.21954 0.22008 0.22977 0.23150 0.23891 0.24291 0.25117 0.25314 0.25845 0.26037 0.26337 0.26951 0.27581 0.27881 0.28094 0.28293 0.28455 0.28843 0.29466 0.29935 0.30356 0.30698 0.30871 0.31705 0.32011 0.32823 0.33352 0.34154 0.34491 0.34647 0.35475 0.35726 0.36447 0.36704 0.36909 0.37025 0.38029 0.38540 0.38726 0.39711 0.39888 0.40199 0.41134 0.41450 0.42047 0.42833 0.43125 0.43494 0.43822 0.44867 0.44995 0.45791 0.46606 0.47127 0.47209 0.48466 0.48644 0.49673 0.50431 0.50665 0.51450 0.51621 0.53219 0.54002 0.55200 0.56171 0.57239 0.57860 0.58373 0.60142 0.60390 0.61463 0.62171 0.63039 0.64979 0.65671 0.66295 0.69745 0.70147 0.73382 0.75583 0.78355 0.79979 0.80884 0.82631 0.82821 0.84065 0.86175 0.87430 0.88194 0.89941 0.91593 0.91836 0.92585 0.92978 0.94051 0.94494 0.95232 0.96111 0.96959 0.97841 0.98925 1.00249 1.01515 1.02196 1.03648 1.04023 1.05236 1.06055 1.06163 1.07247 1.07924 1.09112 1.09857 1.10018 1.10838 1.11972 1.12438 1.13469 1.14211 1.15330 1.16429 1.16895 1.18801 1.19509 1.20550 1.21927 1.23378 1.24029 1.24151 1.27219 1.28769 1.30070 1.35291 1.35734 1.36826 1.39638 1.49814 1.51182 1.53481 1.54334 1.58351 1.75363 1.79109 22.32188 22.46197 22.47754 22.51545 22.53284 22.56314 22.56423 22.57768 22.60377 22.61925 22.62497 22.62710 22.64878 22.65696 22.67501 22.68150 22.69533 22.70066 22.70783 22.72456 22.78587 31.54858 41.52801 41.57669 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 55 O O N 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 H -0.258125 -0.247854 -0.094349 -0.058437 -0.101911 -0.043785 -0.425800 -0.398540 -0.487279 -0.461027 -0.427756 -0.416117 -0.445594 -0.341852 -0.752312 -0.741378 0.506578 -0.319198 0.234912 -0.452694 -0.383126 -0.228740 -0.240704 -0.245302 0.215451 0.229375 0.248147 0.190503 0.226331 0.218813 0.172588 0.223976 0.216021 0.187568 0.242695 0.240490 0.213418 0.207645 0.211350 0.209981 0.186782 0.248985 0.220069 0.217228 0.214362 0.218991 0.208358 0.216741 0.241194 0.229832 0.232689 0.265466 0.224111 0.224152 0.227078 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 N C C C C C C C C C C C C C C C C C C C C C -0.258125 -0.247854 -0.094349 0.157014 0.127463 0.204363 -0.008967 -0.007139 -0.047282 -0.030763 -0.187266 0.004945 -0.024262 0.093916 -0.100653 -0.097287 0.506578 0.151828 0.234912 -0.220005 -0.117660 -0.004629 -0.016552 -0.018224 0.00000 4.46503198e-01 3.87370728e-01 -6.08409840e-01 2.77966459e+02 2.48218893e+01 2.17896645e+02 5.92591103e-01 1.33778536e+00 2.08298441e+02 -17.4364 -4.6786 -0.0007 -0.0002 0.0009 3.8293 9.9506 14.7558 24.5113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2810 12.7633 24.4651 26.1609 39.5333 47.1940 48.6591 53.5063 56.0663 77.7006 98.1674 110.1410 132.7244 158.5458 187.4768 199.8491 206.1369 222.1503 241.6412 251.2314 263.4102 277.2046 294.0439 316.7436 322.0323 345.6491 373.7368 404.8595 417.4723 430.5541 485.6186 503.4697 538.7834 549.0962 596.1052 614.6733 619.1616 646.4625 684.4852 704.0178 711.1937 764.7491 769.5140 772.9267 802.4216 816.0256 842.6542 849.3930 856.0086 860.1799 873.7535 894.1515 895.7875 912.7619 924.3978 941.9275 945.7991 955.3155 957.2551 968.0799 978.5926 983.8156 986.0044 990.2711 996.1626 1027.6711 1031.9397 1050.0417 1067.2908 1077.9793 1086.2179 1090.7004 1092.2189 1100.9549 1112.0865 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