Gaussian 09 GINC-KIMIK2073 CBGUSER 000144861 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:44N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s3;s3;s3;s4;s4;s4;s5s7;s5s8;s5s9;s6s10;s6s11;s6s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1427.inp" -scrdir="/scratch/" chk=000144861.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000144861 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 7 8 9 10 11 12 13 14 15 19 16 17 18 20 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2475 1.4623 1.462 1.5373 1.5372 1.5373 1.5373 1.5371 1.5373 1.5392 1.539 1.5391 1.0952 1.5393 1.5389 1.5392 1.0953 1.5356 1.0973 1.0976 1.5354 1.0974 1.0974 1.5355 1.0977 1.0974 1.5355 1.0974 1.0975 1.5355 1.0975 1.0975 1.5356 1.0976 1.0973 1.0966 1.0967 1.0966 1.0966 1.0965 1.0966 1.0965 1.0966 1.0966 1.0966 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 7 7 8 2 2 2 10 10 11 13 13 13 14 14 15 16 16 16 17 17 18 3 3 3 13 13 21 3 3 3 14 14 23 3 3 3 15 15 25 4 4 4 16 16 27 4 4 4 17 17 29 4 4 4 18 18 31 5 5 5 7 7 33 5 5 5 8 8 35 5 5 5 9 9 37 6 6 6 10 10 39 6 6 6 11 11 41 6 6 6 12 12 43 1 2 3 3 3 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 17 17 17 18 18 18 18 18 18 3 4 7 8 9 8 9 9 10 11 12 11 12 12 14 15 19 15 19 19 17 18 20 18 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 111.6164 111.6341 110.1384 109.6347 110.1211 108.9228 109.0779 108.9177 110.1388 109.6326 110.1101 108.9286 109.0808 108.9219 108.6733 108.697 110.2517 108.6691 110.2564 110.2464 108.6749 108.6978 110.2438 108.6755 110.2574 110.2448 109.9195 111.7597 110.5671 108.7804 109.767 105.9558 109.9533 110.6045 110.6039 109.818 109.8167 105.973 109.9216 110.5671 111.7499 109.7758 108.7899 105.9452 109.9199 111.753 110.5721 108.7772 109.7732 105.9542 109.9459 110.599 110.6132 109.8201 109.8134 105.9781 109.918 110.575 111.7531 109.768 108.7897 105.9456 110.2907 110.1759 110.1228 109.7522 109.7957 106.6362 110.2698 110.1765 110.1798 109.7608 109.7525 106.6346 110.2949 110.1222 110.1817 109.8006 109.7465 106.6272 110.2872 110.1779 110.1192 109.7526 109.801 106.6359 110.2696 110.1877 110.1848 109.7495 109.7477 106.6346 110.2879 110.1196 110.1844 109.7943 109.7481 106.6393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 14 14 14 15 15 15 19 19 19 13 13 13 15 15 15 19 19 19 13 13 13 14 14 14 19 19 19 17 17 17 18 18 18 20 20 20 16 16 16 18 18 18 20 20 20 16 16 16 17 17 17 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 7 8 9 10 11 12 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 10 39 40 10 39 40 10 39 40 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 42 6 43 44 6 43 44 6 43 44 -179.9705 -60.0004 -179.8394 60.3387 -59.9961 -179.8412 60.3398 -179.6989 59.4142 -58.3548 -59.4295 179.6836 61.9146 59.3353 -61.5516 -179.3206 -179.9521 58.593 -58.4993 59.4683 -61.9866 -179.0789 -59.3969 179.1483 62.056 179.7575 58.4009 -59.3486 -59.2661 179.3773 61.6278 59.5019 -61.8547 -179.6042 -179.7071 59.4142 -58.3517 -59.4364 179.6849 61.919 59.3386 -61.5401 -179.306 -179.956 58.5949 -58.506 59.4616 -61.9875 -179.0885 -59.4129 179.138 62.0371 179.755 58.4055 -59.3517 -59.2731 179.3773 61.6202 59.5061 -61.8435 -179.6006 59.0574 -62.2563 -179.6094 -59.0475 179.6388 62.2857 -179.9964 58.6899 -58.6632 -59.0266 179.6622 62.2763 59.096 -62.2152 -179.6011 -179.9698 58.7189 -58.667 59.1209 -62.2208 -179.566 -58.9867 179.6716 62.3264 -179.9269 58.7313 -58.6138 59.057 -62.2561 -179.6078 -59.0569 179.63 62.2783 -179.9995 58.6874 -58.6643 -59.0371 179.6587 62.263 59.091 -62.2132 -179.6089 -179.9722 58.7235 -58.6721 59.122 -62.2057 -179.5657 -58.9916 179.6808 62.3207 -179.9361 58.7363 -58.6238 0.019 121.5845 -121.5086 122.6825 -115.7521 1.1549 -121.8031 -0.2377 116.6692 -0.0595 121.4989 -121.6164 121.8645 -116.5772 0.3076 -121.9817 -0.4234 116.4613 -0.1394 121.3935 -121.711 121.6899 -116.7773 0.1182 -122.7982 -1.2654 115.6301 0.0255 121.5913 -121.4988 122.6789 -115.7553 1.1545 -121.8071 -0.2413 116.6685 -0.046 121.5187 -121.606 121.8676 -116.5676 0.3077 -121.973 -0.4083 116.467 -0.1347 121.3863 -121.7062 121.697 -116.7821 0.1254 -122.795 -1.2741 115.6334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11701 LenP2D= 38034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.94D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00282 0.00282 0.00424 0.00538 0.00560 0.00562 0.00869 0.01879 0.01906 0.01917 0.01925 0.02122 0.02173 0.02949 0.03133 0.03160 0.03190 0.03590 0.03641 0.03945 0.04243 0.04291 0.04326 0.04349 0.04693 0.04705 0.04765 0.04772 0.04811 0.04883 0.04952 0.04956 0.05111 0.05142 0.05326 0.05336 0.05342 0.05711 0.06096 0.06933 0.06956 0.07081 0.07100 0.07547 0.07788 0.07792 0.07812 0.07818 0.07822 0.07823 0.07830 0.07853 0.07892 0.07898 0.08016 0.08016 0.08093 0.08238 0.08307 0.08447 0.08586 0.08647 0.08754 0.09027 0.09390 0.10145 0.10499 0.10548 0.12582 0.12645 0.12684 0.12735 0.17952 0.17988 0.18170 0.18247 0.22884 0.24999 0.25057 0.25114 0.25191 0.25223 0.25726 0.26200 0.26486 0.26769 0.26779 0.27101 0.28136 0.28582 0.28679 0.28723 0.28734 0.28916 0.30294 0.30978 0.33822 0.33938 0.33942 0.33952 0.33966 0.33968 0.33976 0.33978 0.33979 0.33984 0.34023 0.34034 0.34048 0.34054 0.34057 0.34058 0.34061 0.34062 0.34063 0.34065 0.34066 0.34088 0.34136 0.34212 0.34397 0.34735 0.36693 0.45509 0.83400 RFO step: Lambda=-3.15554969D-07. 1 2 0.00079420 0.00000038 0.00000036 0.00000024 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 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 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 2.43344 2.84085 2.84086 2.92265 2.94357 2.94320 2.92265 2.94355 2.94322 2.93317 2.93105 2.93124 2.09324 2.93318 2.93105 2.93124 2.09324 2.96365 2.08820 2.08853 2.95846 2.09028 2.08891 2.95783 2.08869 2.09039 2.96365 2.08819 2.08853 2.95846 2.09028 2.08891 2.95784 2.08869 2.09039 2.09193 2.09221 2.09141 2.09140 2.09125 2.09185 2.09193 2.09221 2.09141 2.09140 2.09125 2.09185 1.99947 1.99948 2.03286 1.85342 1.85047 1.91369 1.91451 1.89357 2.03286 1.85342 1.85047 1.91370 1.91449 1.89357 1.90512 1.90472 1.91850 1.90369 1.91592 1.91575 1.90511 1.90472 1.91850 1.90368 1.91592 1.91575 1.90676 1.90859 1.90742 1.94617 1.94599 1.84783 1.91290 1.90012 1.89550 1.93919 1.94805 1.86666 1.91426 1.89551 1.89805 1.94671 1.94022 1.86759 1.90676 1.90860 1.90741 1.94617 1.94598 1.84783 1.91290 1.90013 1.89550 1.93918 1.94805 1.86664 1.91425 1.89553 1.89803 1.94671 1.94022 1.86760 1.92351 1.91292 1.91041 1.92735 1.92753 1.86109 1.91683 1.91438 1.91043 1.92946 1.92719 1.86486 1.91601 1.91287 1.91256 1.92710 1.93040 1.86424 1.92351 1.91292 1.91041 1.92735 1.92753 1.86109 1.91682 1.91439 1.91042 1.92946 1.92720 1.86486 1.91602 1.91288 1.91255 1.92709 1.93040 1.86424 -3.13658 0.00346 -2.13272 2.13843 0.00313 -2.13308 2.13807 3.11678 0.98237 -1.03296 -1.06206 3.08672 1.07138 1.01568 -1.11873 -3.13406 -3.05474 1.10413 -0.92244 1.01842 -1.10590 -3.13247 -1.07218 3.08669 1.06012 3.01377 0.88226 -1.14430 -1.06082 3.09085 1.06429 1.02926 -1.10225 -3.12881 3.11668 0.98226 -1.03307 -1.06214 3.08662 1.07129 1.01560 -1.11882 -3.13415 -3.05486 1.10400 -0.92256 1.01829 -1.10604 -3.13260 -1.07230 3.08657 1.06000 3.01365 0.88215 -1.14442 -1.06095 3.09074 1.06416 1.02914 -1.10236 -3.12893 1.01634 -1.10825 3.13953 -1.06271 3.09588 1.06047 3.11863 0.99404 -1.04136 -1.06004 3.09928 1.05847 1.01965 -1.10421 3.13816 3.11927 0.99540 -1.04541 1.01714 -1.10230 3.14047 -1.06280 3.10095 1.06053 3.12066 1.00123 -1.03919 1.01624 -1.10836 3.13942 -1.06281 3.09578 1.06038 3.11854 0.99394 -1.04146 -1.06016 3.09917 1.05835 1.01953 -1.10433 3.13804 3.11915 0.99529 -1.04553 1.01702 -1.10242 3.14035 -1.06292 3.10083 1.06041 3.12055 1.00111 -1.03931 0.03825 2.15426 -2.07474 2.14995 -2.01723 0.03696 -2.07186 0.04415 2.09834 0.04381 2.15863 -2.06462 2.14451 -2.02386 0.03608 -2.05680 0.05802 2.11796 0.02917 2.14005 -2.08345 2.12983 -2.04247 0.01722 -2.07049 0.04039 2.10008 0.03841 2.15443 -2.07457 2.15012 -2.01705 0.03713 -2.07169 0.04433 2.09851 0.04401 2.15883 -2.06442 2.14472 -2.02364 0.03630 -2.05660 0.05822 2.11816 0.02936 2.14025 -2.08325 2.13004 -2.04226 0.01743 -2.07028 0.04061 2.10030 0.00001 0.00006 0.00006 0.00000 -0.00004 0.00009 0.00000 -0.00004 0.00009 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00009 -0.00003 -0.00001 -0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00009 -0.00003 -0.00001 -0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00012 0.00012 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 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-0.00020 0.00019 -0.00009 -0.00008 -0.00026 -0.00029 0.00007 0.00009 0.00001 0.00039 0.00006 -0.00032 0.00021 -0.00009 -0.00014 0.00029 -0.00004 0.00021 -0.00020 0.00019 -0.00009 -0.00008 0.00023 -0.00021 0.00002 -0.00023 -0.00008 0.00026 -0.00014 0.00001 -0.00012 -0.00004 0.00005 0.00024 -0.00016 0.00024 -0.00010 0.00008 -0.00014 0.00009 0.00023 -0.00021 0.00002 -0.00023 -0.00008 0.00026 -0.00013 0.00001 -0.00012 -0.00004 0.00005 0.00025 -0.00016 0.00024 -0.00010 0.00008 -0.00014 0.00009 -0.00014 0.00044 0.00080 0.00006 0.00055 0.00091 0.00017 0.00037 0.00061 0.00027 0.00013 0.00037 0.00002 0.00050 0.00074 0.00040 -0.00008 0.00020 -0.00008 0.00058 0.00086 0.00058 0.00060 0.00087 0.00059 -0.00002 -0.00037 -0.00028 -0.00066 -0.00100 -0.00092 -0.00060 -0.00094 -0.00086 0.00036 0.00061 0.00026 0.00012 0.00036 0.00001 0.00050 0.00074 0.00039 -0.00008 0.00020 -0.00008 0.00059 0.00087 0.00059 0.00060 0.00087 0.00059 -0.00002 -0.00036 -0.00028 -0.00065 -0.00100 -0.00091 -0.00059 -0.00094 -0.00085 0.00038 0.00065 0.00044 0.00034 0.00061 0.00040 0.00002 0.00029 0.00008 0.00037 0.00050 0.00027 0.00065 0.00078 0.00055 0.00063 0.00076 0.00053 -0.00058 -0.00073 -0.00091 -0.00060 -0.00076 -0.00094 -0.00038 -0.00053 -0.00071 0.00037 0.00064 0.00043 0.00033 0.00060 0.00039 0.00002 0.00029 0.00007 0.00037 0.00050 0.00027 0.00066 0.00078 0.00055 0.00064 0.00076 0.00053 -0.00057 -0.00073 -0.00091 -0.00060 -0.00075 -0.00094 -0.00037 -0.00053 -0.00071 -0.00048 -0.00074 -0.00061 -0.00096 -0.00122 -0.00109 -0.00041 -0.00067 -0.00054 -0.00062 -0.00073 -0.00042 -0.00104 -0.00115 -0.00084 -0.00084 -0.00094 -0.00064 0.00062 0.00088 0.00095 0.00099 0.00124 0.00131 0.00096 0.00121 0.00128 -0.00047 -0.00073 -0.00060 -0.00095 -0.00121 -0.00108 -0.00040 -0.00066 -0.00053 -0.00063 -0.00073 -0.00042 -0.00105 -0.00115 -0.00084 -0.00084 -0.00095 -0.00064 0.00062 0.00087 0.00094 0.00098 0.00123 0.00130 0.00095 0.00120 0.00127 2.43344 2.84106 2.84106 2.92270 2.94341 2.94341 2.92270 2.94340 2.94342 2.93301 2.93109 2.93127 2.09325 2.93301 2.93109 2.93127 2.09325 2.96326 2.08811 2.08844 2.95823 2.09022 2.08883 2.95774 2.08863 2.09038 2.96326 2.08810 2.08844 2.95823 2.09023 2.08883 2.95774 2.08863 2.09038 2.09180 2.09210 2.09130 2.09132 2.09119 2.09177 2.09180 2.09210 2.09130 2.09132 2.09119 2.09177 1.99973 1.99973 2.03227 1.85360 1.85080 1.91361 1.91432 1.89402 2.03227 1.85360 1.85080 1.91362 1.91431 1.89402 1.90502 1.90503 1.91844 1.90361 1.91571 1.91587 1.90502 1.90503 1.91844 1.90361 1.91571 1.91587 1.90650 1.90830 1.90749 1.94625 1.94599 1.84821 1.91296 1.89980 1.89572 1.93910 1.94791 1.86694 1.91422 1.89572 1.89785 1.94690 1.94013 1.86751 1.90650 1.90831 1.90749 1.94625 1.94599 1.84821 1.91296 1.89981 1.89571 1.93909 1.94791 1.86693 1.91422 1.89573 1.89784 1.94690 1.94013 1.86752 1.92374 1.91271 1.91043 1.92712 1.92745 1.86136 1.91669 1.91439 1.91031 1.92943 1.92724 1.86511 1.91586 1.91311 1.91245 1.92717 1.93026 1.86433 1.92374 1.91272 1.91043 1.92712 1.92745 1.86135 1.91669 1.91439 1.91031 1.92942 1.92724 1.86511 1.91586 1.91312 1.91245 1.92717 1.93026 1.86433 -3.13672 0.00390 -2.13193 2.13849 0.00367 -2.13217 2.13824 3.11715 0.98298 -1.03270 -1.06193 3.08708 1.07141 1.01619 -1.11798 -3.13366 -3.05482 1.10432 -0.92253 1.01900 -1.10504 -3.13189 -1.07159 3.08756 1.06071 3.01374 0.88189 -1.14458 -1.06148 3.08985 1.06338 1.02866 -1.10319 -3.12967 3.11704 0.98286 -1.03281 -1.06203 3.08698 1.07130 1.01609 -1.11809 -3.13376 -3.05494 1.10420 -0.92264 1.01888 -1.10517 -3.13201 -1.07170 3.08744 1.06060 3.01363 0.88178 -1.14470 -1.06160 3.08974 1.06326 1.02855 -1.10330 -3.12978 1.01671 -1.10761 3.13996 -1.06238 3.09649 1.06087 3.11865 0.99433 -1.04128 -1.05967 3.09978 1.05874 1.02031 -1.10343 3.13872 3.11990 0.99617 -1.04488 1.01656 -1.10303 3.13955 -1.06341 3.10019 1.05959 3.12029 1.00070 -1.03990 1.01661 -1.10771 3.13985 -1.06248 3.09638 1.06077 3.11855 0.99423 -1.04139 -1.05978 3.09967 1.05863 1.02019 -1.10355 3.13860 3.11978 0.99605 -1.04499 1.01645 -1.10314 3.13944 -1.06352 3.10008 1.05947 3.12018 1.00059 -1.04002 0.03777 2.15352 -2.07535 2.14898 -2.01845 0.03587 -2.07227 0.04348 2.09780 0.04319 2.15790 -2.06504 2.14347 -2.02500 0.03524 -2.05764 0.05708 2.11732 0.02979 2.14092 -2.08250 2.13082 -2.04123 0.01853 -2.06953 0.04160 2.10136 0.03794 2.15370 -2.07517 2.14917 -2.01826 0.03605 -2.07209 0.04367 2.09799 0.04338 2.15810 -2.06484 2.14367 -2.02479 0.03546 -2.05744 0.05728 2.11753 0.02998 2.14112 -2.08230 2.13102 -2.04103 0.01873 -2.06933 0.04181 2.10157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.003295 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.370317e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 7 8 9 10 11 12 13 14 15 19 16 17 18 20 13 21 22 14 23 24 15 25 26 16 27 28 17 29 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2877 1.5033 1.5033 1.5466 1.5577 1.5575 1.5466 1.5577 1.5575 1.5522 1.551 1.5511 1.1077 1.5522 1.551 1.5511 1.1077 1.5683 1.105 1.1052 1.5655 1.1061 1.1054 1.5652 1.1053 1.1062 1.5683 1.105 1.1052 1.5655 1.1061 1.1054 1.5652 1.1053 1.1062 1.107 1.1072 1.1067 1.1067 1.1066 1.107 1.107 1.1072 1.1067 1.1067 1.1066 1.107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 1 7 7 8 2 2 2 10 10 11 13 13 13 14 14 15 16 16 16 17 17 18 3 3 3 13 13 21 3 3 3 14 14 23 3 3 3 15 15 25 4 4 4 16 16 27 4 4 4 17 17 29 4 4 4 18 18 31 5 5 5 7 7 33 5 5 5 8 8 35 5 5 5 9 9 37 6 6 6 10 10 39 6 6 6 11 11 41 6 6 6 12 12 43 1 2 3 3 3 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 17 17 17 18 18 18 18 18 18 3 4 7 8 9 8 9 9 10 11 12 11 12 12 14 15 19 15 19 19 17 18 20 18 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 10 39 40 39 40 40 11 41 42 41 42 42 12 43 44 43 44 44 114.5613 114.5617 116.4744 106.193 106.024 109.6462 109.6935 108.4938 116.4745 106.1933 106.024 109.647 109.6925 108.4937 109.1551 109.1321 109.9219 109.0732 109.7739 109.7642 109.1549 109.1322 109.9221 109.0731 109.774 109.7643 109.2491 109.3543 109.2869 111.5071 111.4968 105.8727 109.6011 108.8689 108.6043 111.1073 111.615 106.9515 109.6789 108.605 108.7501 111.5384 111.1663 107.005 109.2491 109.3547 109.2866 111.5073 111.4966 105.8726 109.6013 108.8697 108.6041 111.1071 111.6151 106.9508 109.6786 108.6056 108.7494 111.538 111.1665 107.0056 110.2091 109.6023 109.4585 110.4289 110.4396 106.6327 109.8262 109.6859 109.4595 110.5501 110.42 106.8488 109.7795 109.5994 109.5815 110.4145 110.6038 106.8131 110.209 109.6025 109.4584 110.429 110.4396 106.6327 109.826 109.6862 109.4593 110.55 110.4202 106.8488 109.7796 109.5998 109.5811 110.4142 110.6039 106.8133 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 14 14 14 15 15 15 19 19 19 13 13 13 15 15 15 19 19 19 13 13 13 14 14 14 19 19 19 17 17 17 18 18 18 20 20 20 16 16 16 18 18 18 20 20 20 16 16 16 17 17 17 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 7 8 9 10 11 12 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 7 33 34 7 33 34 7 33 34 8 35 36 8 35 36 8 35 36 9 37 38 9 37 38 9 37 38 10 39 40 10 39 40 10 39 40 11 41 42 11 41 42 11 41 42 12 43 44 12 43 44 12 43 44 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 6 41 42 6 41 42 6 41 42 6 43 44 6 43 44 6 43 -179.7128 0.198 -122.196 122.5228 0.1791 -122.2163 122.5025 178.5783 56.2856 -59.1844 -60.8515 176.8558 61.3858 58.1944 -64.0983 -179.5683 -175.0239 63.2618 -52.8521 58.3509 -63.3634 -179.4773 -61.4315 176.8542 60.7403 172.6761 50.5497 -65.5637 -60.7807 177.0929 60.9796 58.9722 -63.1541 -179.2675 178.5725 56.2793 -59.1906 -60.8562 176.8506 61.3806 58.1894 -64.1038 -179.5737 -175.0306 63.2548 -52.8586 58.3434 -63.3712 -179.4846 -61.4382 176.8472 60.7338 172.6695 50.5434 -65.5706 -60.7878 177.0861 60.9721 58.9654 -63.1607 -179.2747 58.2318 -63.4983 179.8816 -60.8891 177.3808 60.7607 178.6845 56.9544 -59.6658 -60.7359 177.5758 60.646 58.4217 -63.2666 179.8035 178.7207 57.0324 -59.8974 58.2777 -63.157 179.9356 -60.8941 177.6712 60.7638 178.8009 57.3662 -59.5412 58.2262 -63.5041 179.8758 -60.8945 177.3752 60.7551 178.6789 56.9486 -59.6715 -60.7426 177.5692 60.6393 58.4148 -63.2735 179.7966 178.7139 57.0257 -59.9042 58.2709 -63.1638 179.9287 -60.9006 177.6647 60.7572 178.7943 57.3596 -59.548 2.1915 123.4299 -118.8739 123.1828 -115.5788 2.1174 -118.7087 2.5297 120.2259 2.5101 123.6804 -118.2939 122.8713 -115.9584 2.0672 -117.8459 3.3244 121.3501 1.6712 122.6157 -119.3728 122.0305 -117.025 0.9865 -118.6304 2.3141 120.3256 2.2008 123.4395 -118.8644 123.1927 -115.5686 2.1275 -118.6989 2.5398 120.2359 2.5215 123.692 -118.2823 122.8836 -115.9459 2.0798 -117.8345 3.336 121.3617 1.6825 122.6273 -119.3611 122.0421 -117.0131 0.9985 -118.6182 2.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 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7.077820 2.550261 4.874104 5.209565 5.787617 2.537371 0.000000 3.404461 2.445065 4.610292 1.557483 7.067352 2.549347 4.860679 5.787442 5.202879 2.537934 2.528070 0.000000 3.931963 4.283705 2.539842 5.786903 1.552169 8.387175 1.568298 2.987088 2.958744 6.625951 6.408538 6.380550 0.000000 3.842145 4.732925 2.552143 6.065968 1.551047 8.589042 2.969367 1.565549 2.985589 6.399689 6.650128 7.112900 2.528814 0.000000 3.838199 4.743998 2.552938 6.068931 1.551146 8.585452 2.997854 2.959620 1.565219 6.383538 7.123329 6.658982 2.528533 2.526693 0.000000 4.283715 3.931967 5.786909 2.539842 8.387182 1.552170 6.625941 6.408502 6.380609 1.568297 2.987151 2.958673 8.121121 7.948389 7.921031 0.000000 4.733015 3.842155 6.066034 2.552139 8.589081 1.551047 6.399764 6.650080 7.113028 2.969299 1.565549 2.985661 7.948427 8.136941 8.528649 2.528810 0.000000 4.743927 3.838196 6.068860 2.552938 8.585396 1.551146 6.383426 7.123200 6.659033 2.997911 2.959538 1.565219 7.920965 8.528553 8.155622 2.528534 2.526691 0.000000 5.217834 5.959891 3.722653 7.417347 1.107695 10.023196 3.524602 3.515802 3.514977 7.929512 8.148695 8.137097 2.192694 2.189800 2.189762 9.491423 9.671902 9.666487 0.000000 5.959905 5.217841 7.417351 3.722655 10.023197 1.107695 7.929497 8.148641 8.137170 3.524601 3.515799 3.514978 9.491415 9.671869 9.666539 2.192695 2.189802 2.189763 11.128026 0.000000 2.830576 2.651431 2.178491 4.051371 3.334075 6.544077 1.105026 3.497136 2.800675 5.131949 4.814730 4.318933 2.225160 3.989926 3.429799 6.485785 6.253072 5.868444 4.233268 7.625458 0.000000 2.850715 2.687158 2.177749 4.092206 3.303897 6.589790 1.105201 2.775866 3.497751 5.169064 4.371534 4.847229 2.225162 3.350589 3.997091 6.536565 5.927725 6.275536 4.199576 7.672095 1.763686 0.000000 2.696392 3.351493 2.182725 4.460682 3.320861 6.821847 2.789478 1.106127 3.488540 4.834406 4.721233 5.761337 3.411629 2.218487 3.979431 6.281161 6.172213 7.007267 4.219799 7.869985 3.776272 2.570157 0.000000 2.604214 3.759588 2.178736 4.723989 3.290890 7.007168 3.489600 1.105402 2.747274 4.620487 5.411597 5.969486 3.982247 2.224370 3.327966 6.120795 6.715234 7.191748 4.188757 8.034134 4.328464 3.775442 1.777196 0.000000 2.582170 3.735742 2.178494 4.689292 3.317966 6.963653 3.489355 2.768051 1.105290 4.576733 5.941234 5.374296 3.974390 3.401287 2.223025 6.060000 7.142318 6.699705 4.219167 7.988790 3.782294 4.327921 3.755691 2.525139 0.000000 2.711539 3.364846 2.181050 4.474062 3.291719 6.831456 2.768241 3.488304 1.106188 4.844651 5.777155 4.731432 3.334773 3.985016 2.218989 6.266457 7.022507 6.200610 4.187635 7.878691 2.573740 3.773029 4.329808 3.751692 1.777769 0.000000 2.651240 2.830541 4.051223 2.178494 6.543963 3.334138 5.131827 4.814485 4.318918 1.105023 3.497136 2.800712 6.485701 6.252829 5.868438 2.225160 3.989900 3.429969 7.625353 4.233338 5.032700 5.359865 5.023583 4.470024 3.902775 4.219575 0.000000 2.687383 2.850762 4.092391 2.177747 6.589948 3.303828 5.169202 4.371598 4.847515 1.105204 2.775829 3.497746 6.536687 5.927785 6.275829 2.225162 3.350407 3.997100 7.672246 4.199500 5.360116 5.090965 4.236621 3.989907 4.479813 5.078046 1.763685 0.000000 3.351737 2.696345 4.460826 2.182728 6.821902 3.320937 4.834480 4.721261 5.761542 2.789564 1.106128 3.488543 6.281149 6.172265 7.007424 3.411831 2.218485 3.979407 7.870018 4.219884 5.023808 4.236559 4.079961 4.873263 5.860590 5.959896 3.776312 2.570206 0.000000 3.759792 2.604267 4.724169 2.178727 7.007313 3.290808 4.620648 5.411688 5.969710 3.489603 1.105402 2.747210 6.120909 6.715397 7.191918 3.982253 2.224372 3.327753 8.034270 4.188666 4.470338 3.989928 4.873312 5.820293 6.315157 5.894091 4.328462 3.775448 1.777189 0.000000 3.735556 2.582136 4.689103 2.178507 6.963482 3.318041 4.576533 5.941004 5.374197 3.489350 2.768115 1.105289 6.059852 7.142140 6.699529 3.974372 3.401489 2.223021 7.988625 4.219249 3.902701 4.479458 5.860329 6.314890 5.756595 4.844565 3.782290 4.327926 3.755711 2.525146 0.000000 3.364624 2.711596 4.473923 2.181046 6.831398 3.291638 4.844558 5.776961 4.731412 2.768154 3.488294 1.106187 6.266462 7.022362 6.200565 3.334562 3.985025 2.218993 7.878654 4.187545 4.219600 5.077796 5.959680 5.893842 4.844630 4.110883 2.573701 3.772986 4.329806 3.751672 1.777775 0.000000 4.624609 4.856522 3.309257 6.337347 2.188055 8.898026 2.212908 3.413380 3.979924 7.257128 6.721054 7.009409 1.106999 2.790640 3.493245 8.721397 8.281743 8.508895 2.506427 9.991768 2.936452 2.360148 3.550315 4.482148 4.938803 4.414636 7.250824 7.088107 6.498449 6.331675 6.606421 7.035603 0.000000 4.586712 4.828840 3.278192 6.302786 2.186310 8.858318 2.213158 3.986176 3.332713 7.208993 7.019437 6.653190 1.107151 3.492858 2.764905 8.665271 8.519026 8.211952 2.521693 9.950706 2.360384 2.962624 4.479188 4.912860 4.413313 3.404256 6.983196 7.258379 7.035456 6.658215 6.239607 6.434548 1.775630 0.000000 4.487912 5.530339 3.323749 6.769509 2.187946 9.217200 3.990412 2.211831 3.410184 6.885905 7.420028 7.856939 3.494144 1.106729 2.787312 8.422455 8.846274 9.230541 2.504767 10.277835 4.956846 4.429743 2.934043 2.362009 3.539959 4.479576 6.649224 6.332722 6.890385 7.598744 7.993878 7.693359 3.785641 4.341902 0.000000 4.509975 5.223499 3.285366 6.556686 2.185016 9.050589 3.338410 2.210157 3.983468 7.009244 6.910686 7.655694 2.763867 1.106719 3.490844 8.519085 8.421517 9.048008 2.519724 10.125023 4.419156 3.416415 2.350319 2.967357 4.466729 4.916209 7.006019 6.481510 6.344720 6.872523 7.590211 7.694552 2.566064 3.776034 1.777557 0.000000 4.536307 5.278952 3.315876 6.599233 2.186852 9.082524 3.417507 3.978737 2.209737 7.016050 7.715403 6.960935 2.786897 3.491516 1.106641 8.508322 9.100524 8.477892 2.505453 10.153964 3.563257 4.486499 4.943286 4.405390 2.942300 2.351021 6.439918 7.049480 7.725021 7.695599 6.906520 6.408519 3.781482 2.563213 3.783052 4.339354 0.000000 4.450841 5.511245 3.295685 6.740526 2.186857 9.180486 3.997953 3.334957 2.212399 6.833775 7.824779 7.412335 3.493715 2.764621 1.106960 8.359469 9.182912 8.850636 2.519330 10.239042 4.497203 4.931496 4.415622 3.401285 2.360621 2.959603 6.244394 6.627274 7.630193 8.004931 7.569585 6.908506 4.342317 3.777175 2.565301 3.776904 1.777269 0.000000 4.856660 4.624690 6.337476 3.309321 8.898145 2.188058 7.257254 6.721151 7.009545 2.212909 3.413561 3.979901 8.721512 8.281829 8.509058 1.106999 2.790688 3.493246 9.991885 2.506396 7.251033 7.088156 6.498633 6.331667 6.606611 7.035656 2.936394 2.360150 3.550676 4.482294 4.938862 4.414448 9.256502 9.361666 8.684661 8.796535 9.191776 8.867606 0.000000 4.828714 4.586635 6.302665 3.278125 8.858212 2.186309 7.208842 7.019320 6.653118 2.213159 3.986187 3.332523 8.665154 8.518889 8.211895 1.107152 3.492854 2.764856 9.950605 2.521730 6.983103 7.258126 7.035403 6.658056 6.239653 6.434374 2.360389 2.962679 4.479358 4.912783 4.413149 3.403886 9.361451 9.127619 8.927754 9.187909 8.726825 8.592742 1.775630 0.000000 5.530493 4.488009 6.769649 3.323820 9.217318 2.187950 6.886068 7.420028 7.857156 3.990394 2.211829 3.410385 8.422582 8.846342 9.230713 3.494141 1.106729 2.787373 10.277947 2.504731 6.649580 6.332732 6.890350 7.598623 7.994135 7.693621 4.956898 4.429586 2.933968 2.362014 3.540333 4.479740 8.684666 8.927982 9.630215 9.058445 9.734657 9.961770 3.785646 4.341903 0.000000 5.223529 4.509899 6.556690 3.285281 9.050558 2.185013 7.009285 6.910571 7.655730 3.338213 2.210159 3.983481 8.519066 8.421444 9.048029 2.763803 1.106719 3.490841 10.124983 2.519767 7.006228 6.481457 6.344638 6.872264 7.590269 7.694599 4.418979 3.416063 2.350323 2.967423 4.466894 4.916127 8.796391 9.187985 9.058299 8.655162 9.715465 9.621059 2.566054 3.776009 1.777557 0.000000 5.278934 4.536382 6.599221 3.315953 9.082538 2.186857 7.015968 7.715364 6.961052 3.417689 3.978708 2.209733 8.508311 9.100502 8.477965 2.786961 3.491516 1.106641 10.153985 2.505418 6.439912 7.049217 7.724957 7.695546 6.906794 6.408595 3.563593 4.486653 4.943345 4.405203 2.942227 2.351025 9.191671 8.726938 9.734558 9.715508 8.734653 9.113683 3.781505 2.563233 3.783069 4.339355 0.000000 5.511104 4.450746 6.740371 3.295605 9.180335 2.186852 6.833564 7.824548 7.412326 3.997954 3.334741 2.212401 8.359298 9.182724 8.850553 3.493712 2.764558 1.106960 10.238893 2.519369 6.244323 6.626858 7.629906 8.004669 7.569707 6.908525 4.497337 4.931420 4.415433 3.400894 2.360618 2.959676 8.867333 8.592692 9.961519 9.620944 9.113523 9.622944 4.342315 3.777168 2.565304 3.776884 1.777270 0.000000 1.1769811 0.1917459 0.1911438 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11607 LenP2D= 37500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.293571847305 -733.450807436440 -0.157235589135 -733.713123564055 -0.262316127614 -733.722838598947 -0.009715034892 -733.727775123550 -0.004936524603 -733.727813910412 -0.000038786862 -733.727815581511 -0.000001671099 -733.727589817711 0.000225763800 -733.727590352981 -0.000000535269 -733.727590244946 0.000000108035 -733.727590814283 -0.000000569337 -733.727590897554 -0.000000083271 -733.727590897740 -0.000000000186 -733.727590897855 -0.000000000116 -733.727590897836 0.000000000019 -733.727590898 15 7.309722318064e+02 -4.556189942898e+03 1.665804360590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07123440e-04 1.91933161e-04 -1.19108939e-03 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 7 7 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 -0.017494702 -0.038222183 -0.000024428 0.017329222 0.038269815 -0.000025079 -0.012622267 -0.000196116 0.000053159 0.012663439 0.000156987 0.000024513 0.000703502 0.000089164 0.000024240 -0.000647588 -0.000177325 0.000016565 0.000081876 0.006216267 0.008105986 0.005713566 -0.004699233 -0.000011951 0.000240574 0.006150417 -0.008213234 -0.000098573 -0.006311727 0.008069862 -0.005636074 0.004749130 0.000044179 -0.000104799 -0.006157428 -0.008214257 -0.009239365 0.000726171 0.001813178 -0.009312094 -0.000782422 0.000003713 -0.009260575 0.000669661 -0.001882430 0.009235783 -0.000706829 0.001753631 0.009194721 0.000850861 0.000018298 0.009192698 -0.000737397 -0.001789581 -0.007409659 0.001256032 0.000002393 0.007375561 -0.001246327 -0.000004467 0.007472331 0.000583874 -0.004832517 0.003961779 -0.005758930 0.003009613 0.005254566 -0.000897751 0.004738696 0.005259905 -0.000911753 -0.004695580 0.003916899 -0.005772461 -0.002938720 0.007448466 0.000605477 0.004832860 -0.007452151 -0.000544911 -0.004829319 -0.003971457 0.005790023 0.003048583 -0.005227029 0.000863534 0.004666826 -0.005260078 0.000887894 -0.004665794 -0.003934469 0.005793021 -0.002953949 -0.007467289 -0.000645114 0.004835518 -0.005326152 -0.002323957 0.004368227 -0.003100537 0.006234641 -0.000688149 -0.004903607 -0.001359937 -0.004863100 -0.004920849 -0.001340571 0.004868181 -0.003094185 0.006328056 0.000670810 -0.005320422 -0.002342396 -0.004334218 0.005352398 0.002350600 0.004410389 0.003100254 -0.006266517 -0.000686704 0.004935735 0.001372888 -0.004904273 0.004934457 0.001349382 0.004892186 0.003094877 -0.006245318 0.000662149 0.005341313 0.002352708 -0.004376004 0.038269815 0.006953647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.746519396381 -733.746552843054 -0.000033446674 -733.746552766995 0.000000076059 -733.746552937194 -0.000000170199 -733.746552939719 -0.000000002525 -733.746552940598 -0.000000000879 -733.746552940602 -0.000000000004 -733.746552940638 -0.000000000037 -733.746552941 8 7.297743705507e+02 -4.497894163056e+03 1.637438832968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -14.022980 -14.022816 -9.921403 -9.921399 -9.892731 -9.892730 -9.885494 -9.885490 -9.885297 -9.885294 -9.885271 -9.885269 -9.885198 -9.885196 -9.882784 -9.882784 -9.876939 -9.876938 -0.926012 -0.781108 -0.765195 -0.705802 -0.668240 -0.660208 -0.659887 -0.657376 -0.656127 -0.584682 -0.544338 -0.542380 -0.541882 -0.541536 -0.517990 -0.487419 -0.446929 -0.431917 -0.429555 -0.418654 -0.418134 -0.415771 -0.414792 -0.379120 -0.357249 -0.352506 -0.347940 -0.347819 -0.347434 -0.329553 -0.327434 -0.327033 -0.323935 -0.322254 -0.319185 -0.318059 -0.317960 -0.314668 -0.304407 -0.286474 -0.277800 -0.267535 -0.267307 -0.258225 -0.257927 -0.243129 -0.238373 -0.238208 -0.233523 -0.158620 -0.067189 0.068035 0.075759 0.102208 0.102786 0.108416 0.114605 0.115540 0.115701 0.119082 0.125665 0.129340 0.132202 0.132335 0.134504 0.148517 0.149635 0.154446 0.155113 0.155819 0.161168 0.163203 0.169336 0.169727 0.170046 0.177920 0.190036 0.199457 0.203015 0.208505 0.214823 0.215847 0.217210 0.218542 0.220685 0.237305 0.241337 0.246606 0.248121 0.249165 0.279183 0.285430 0.288185 0.297229 0.299614 0.304495 0.305071 0.305815 0.314116 0.317436 0.319192 0.322314 0.324581 0.325706 0.327127 0.330942 0.331007 0.332787 0.339226 0.347774 0.353230 0.353831 0.363319 0.370006 0.377056 0.412120 0.418034 0.429511 0.432881 0.460633 0.462260 0.467576 0.468215 0.471150 0.478689 0.487576 0.488897 0.490945 0.499112 0.501072 0.505082 0.508305 0.524925 0.537521 0.557812 0.562307 0.563967 0.573206 0.573436 0.578080 0.582647 0.631597 0.694185 0.720253 0.720730 0.735056 0.750588 0.780031 0.806679 0.806935 0.829051 0.858128 0.877366 0.922933 0.925304 0.958371 0.983461 0.994436 1.001034 1.002765 1.004623 1.007128 1.011424 1.019721 1.023133 1.036323 1.052343 1.052767 1.083473 1.087953 1.092301 1.113957 1.119230 1.131501 1.133718 1.152917 1.201298 1.210950 1.220995 1.224171 1.240485 1.244706 1.253503 1.253564 1.274343 1.284754 1.291783 1.301371 1.440848 1.455739 1.485083 1.506286 1.564886 1.598177 1.650854 1.651305 22.443152 22.471197 22.615419 22.618798 22.626473 22.630508 22.633960 22.637700 22.653711 22.654233 22.677046 22.692719 22.697111 22.698771 22.752943 22.752980 31.520725 31.587252 22.045233 22.045333 15.957555 15.958048 15.958874 15.958955 15.957431 15.957794 15.957888 15.958078 15.957955 15.958110 15.957537 15.957580 15.958121 15.958158 15.956957 15.957046 2.094181 1.331113 1.312140 1.518389 1.511790 1.382562 1.385403 1.380925 1.401893 1.699936 1.348338 1.363017 1.370081 1.352300 1.461082 1.358776 1.161946 1.165285 1.317340 0.934858 0.930588 0.964388 0.902065 1.501157 1.263655 1.376066 1.054245 1.009851 1.268923 1.093160 1.104683 1.121798 1.147857 1.197948 1.178574 1.178205 1.156820 1.209535 1.331317 1.566612 1.483687 1.143280 1.156785 1.409944 1.408316 1.324589 1.399003 1.395938 1.418795 1.921392 2.176751 1.093311 0.978774 1.182344 1.122795 1.112100 1.126104 1.088495 1.121948 1.122645 1.265308 1.118145 1.211168 1.133468 1.139544 1.303962 1.271144 1.321066 1.584395 1.298588 1.345653 1.316612 1.152144 1.187114 1.136426 1.552415 1.464097 1.396845 1.408768 1.178071 1.373782 1.385475 1.461524 1.003132 1.452690 1.671901 1.539169 1.560303 1.541173 1.571190 1.907362 1.953427 1.510652 1.539030 1.681355 1.690704 1.599698 1.393917 1.085287 1.443199 1.447291 1.318849 1.216926 1.278388 1.340981 1.331254 1.253793 1.293878 1.614601 1.659486 1.257278 1.253366 2.158049 1.690978 2.060126 2.831547 2.706178 2.637212 2.152844 2.993862 2.514558 2.357725 3.089507 2.631207 2.297036 1.213230 2.165477 1.180275 2.101511 1.940644 2.077524 1.604468 2.119672 1.514217 1.673006 2.191100 2.239051 2.031712 1.910521 1.991555 2.199420 2.009517 1.946722 1.570454 2.212786 2.107170 1.861464 2.041902 1.562939 2.270410 2.377312 2.805192 2.844132 2.821913 2.654333 2.984876 2.929741 2.663596 3.102193 3.123170 3.125121 3.112061 3.171810 3.019166 3.172102 3.097903 2.863184 2.954263 2.557228 2.674074 2.609544 2.623280 2.579312 2.688482 2.587537 2.732291 2.661813 2.739166 2.901913 2.834081 2.787725 2.768192 2.819718 2.829647 2.785662 2.864165 2.918373 2.846748 2.809407 3.363132 3.069269 2.942422 3.708634 4.059227 3.344397 3.384181 57.423847 57.425382 57.406102 57.413667 57.400438 57.412643 57.401695 57.410015 57.380666 57.384179 57.388240 57.389137 57.389306 57.387038 57.385223 57.386104 80.093150 80.041586 7.297743705507D+02 PT8862.800S 2017-07-22T00:10:43.000+02:00 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 N N 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 -0.076072 -0.075854 0.308951 0.308920 -0.091517 -0.091446 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1.25356 1.27434 1.28475 1.29178 1.30137 1.44085 1.45574 1.48508 1.50629 1.56489 1.59818 1.65085 1.65130 22.44315 22.47120 22.61542 22.61880 22.62647 22.63051 22.63396 22.63770 22.65371 22.65423 22.67705 22.69272 22.69711 22.69877 22.75294 22.75298 31.52073 31.58725 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 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 -14.02298 -14.02282 -9.92140 -9.92140 -9.89273 -9.89273 -9.88549 -9.88549 -9.88530 -9.88529 -9.88527 -9.88527 -9.88520 -9.88520 -9.88278 -9.88278 -9.87694 -9.87694 -0.92601 -0.78111 -0.76520 -0.70580 -0.66824 -0.66021 -0.65989 -0.65738 -0.65613 -0.58468 -0.54434 -0.54238 -0.54188 -0.54154 -0.51799 -0.48742 -0.44693 -0.43192 -0.42955 -0.41865 -0.41813 -0.41577 -0.41479 -0.37912 -0.35725 -0.35251 -0.34794 -0.34782 -0.34743 -0.32955 -0.32743 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0.49302 0.26900 1.14148 -0.14107 1.29939 -2.08176 -2.06059 -0.43098 0.16091 0.37232 0.33533 0.44098 0.39268 -0.02620 -0.24456 -0.03394 -0.04554 0.03577 -0.06919 -0.03295 0.07242 -0.00527 -0.01197 -0.03143 -0.01340 0.04901 -0.02324 0.04080 -0.02727 -0.02894 0.02924 0.03540 0.02671 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.16005 0.82986 0.90298 0.91473 0.93119 1.11050 0.76732 0.04889 0.17185 0.25927 1.16005 0.82986 0.90298 0.91474 0.93119 1.11050 0.76732 0.04890 0.17185 0.25927 1.17442 0.81381 0.73548 0.50848 0.78620 0.88448 0.87070 -0.03540 0.04111 0.02913 1.17442 0.81381 0.73548 0.50848 0.78620 0.88448 0.87070 -0.03541 0.04111 0.02913 1.17435 0.81410 0.72326 0.57760 0.90266 0.85240 0.84899 0.16249 0.01857 0.01747 1.17435 0.81410 0.72326 0.57759 0.90266 0.85240 0.84899 0.16249 0.01857 0.01747 1.17428 0.81416 0.72307 0.62553 0.86373 0.86886 0.92886 0.11032 0.11040 0.25550 1.17431 0.81418 0.72401 0.62758 0.85848 0.91630 0.87597 0.13065 0.22583 0.14482 1.17431 0.81418 0.72398 0.62738 0.85860 0.91670 0.87586 0.13003 0.21752 0.15226 1.17428 0.81416 0.72307 0.62553 0.86373 0.86886 0.92886 0.11032 0.11041 0.25551 1.17431 0.81418 0.72401 0.62759 0.85848 0.91629 0.87599 0.13064 0.22582 0.14483 1.17431 0.81418 0.72398 0.62738 0.85860 0.91672 0.87584 0.13004 0.21753 0.15225 1.17431 0.81421 0.72084 0.63974 0.85129 0.87765 0.91943 0.11611 0.12858 0.20472 1.17431 0.81423 0.72260 0.62885 0.85416 0.90853 0.88721 0.12933 0.17538 0.13923 1.17431 0.81423 0.72258 0.62856 0.85381 0.90650 0.88962 0.12943 0.17871 0.13739 1.17431 0.81421 0.72084 0.63974 0.85129 0.87765 0.91943 0.11611 0.12858 0.20473 1.17431 0.81423 0.72259 0.62885 0.85417 0.90853 0.88721 0.12933 0.17537 0.13925 1.17431 0.81423 0.72258 0.62856 0.85381 0.90650 0.88962 0.12943 0.17873 0.13738 0.51844 0.28010 0.51844 0.28010 0.51386 0.26322 0.51422 0.26281 0.51560 0.26420 0.51452 0.25808 0.51430 0.26020 0.51578 0.26190 0.51386 0.26321 0.51422 0.26282 0.51560 0.26421 0.51452 0.25808 0.51430 0.26020 0.51578 0.26189 0.51606 0.28166 0.51611 0.27999 0.51603 0.27995 0.51620 0.27723 0.51613 0.27898 0.51607 0.27787 0.51606 0.28166 0.51611 0.27998 0.51603 0.27995 0.51620 0.27723 0.51613 0.27898 0.51607 0.27787 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 N N 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 -0.096659 -0.096664 0.191586 0.191599 -0.091886 -0.091882 -0.474723 -0.492132 -0.490826 -0.474729 -0.492130 -0.490831 -0.446879 -0.433829 -0.435153 -0.446882 -0.433837 -0.435149 0.201465 0.201463 0.222914 0.222972 0.220200 0.227399 0.225506 0.222321 0.222927 0.222961 0.220191 0.227401 0.225504 0.222329 0.202285 0.203899 0.204024 0.206564 0.204898 0.206055 0.202283 0.203902 0.204021 0.206569 0.204894 0.206059 0.00000 5.12327722e-07 4.63629902e-06 -2.05277684e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0052 0.0052 -102.5067 -111.5880 -108.3603 0.6666 -0.0002 -0.0002 4.9783 -4.1030 -0.8753 0.6666 -0.0002 -0.0002 0.0050 -0.0134 -0.5052 0.0019 -0.0042 0.0482 0.0017 -0.0043 0.2955 -0.0016 -6777.6801 -770.5787 -746.0321 0.9979 -0.0146 17.1424 -0.0023 -0.0105 -0.0007 -1254.3149 -1261.6048 -252.5975 -0.0014 -0.0057 -27.0000 0 -733.7465529 4.946E-9 4.253E-5 3.7012603,-3.0504617,-0.6507986,0.4956317,-0.000153,-0.0001785 C01 [X(C16H26N2)] 0.0000005 0.0000046 -0.0020528 @ -0.000006656 0.000137879 0.000009251 0.000009751 -0.000137513 0.000006880 -0.000123352 -0.000080333 0.000113735 0.000121450 0.000079862 0.000111019 0.000067685 0.000058241 -0.000050616 -0.000067993 -0.000058290 -0.000050477 0.000017203 0.000119381 -0.000040117 0.000008084 0.000006988 -0.000040389 -0.000059265 -0.000074426 -0.000049953 -0.000017378 -0.000119380 -0.000038976 -0.000008208 -0.000006723 -0.000037985 0.000059077 0.000074256 -0.000048547 0.000024128 -0.000033678 0.000028326 -0.000005091 -0.000034877 0.000066597 -0.000046510 -0.000013853 -0.000037118 -0.000023972 0.000033505 0.000028120 0.000005194 0.000035047 0.000066352 0.000046246 0.000013673 -0.000037497 -0.000009774 0.000003150 0.000023072 0.000009676 -0.000003147 0.000023078 -0.000018607 -0.000038354 0.000010724 -0.000025658 -0.000021362 0.000010637 -0.000014115 0.000023766 -0.000009902 -0.000033876 0.000010667 0.000006386 0.000008931 0.000019052 -0.000019912 -0.000008053 0.000015710 -0.000006786 0.000018335 0.000038119 0.000010106 0.000025903 0.000021550 0.000010579 0.000014305 -0.000023863 -0.000010056 0.000033900 -0.000010443 0.000006205 -0.000009096 -0.000019124 -0.000019738 0.000008144 -0.000015524 -0.000007086 0.000033978 -0.000037314 -0.000006965 0.000027395 -0.000031050 0.000010803 0.000026968 0.000013471 -0.000015019 0.000009051 -0.000000579 -0.000016967 0.000011492 -0.000010634 0.000005680 0.000028753 0.000016896 0.000009601 -0.000034137 0.000037248 -0.000007000 -0.000027497 0.000031069 0.000010863 -0.000027096 -0.000013526 -0.000014980 -0.000009127 0.000000500 -0.000016995 -0.000011437 0.000010756 0.000005706 -0.000028751 -0.000016793 0.000009362 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:44N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s3;s3;s3;s4;s4;s4;s5s7;s5s8;s5s9;s6s10;s6s11;s6s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000144861 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:44N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s3;s3;s3;s4;s4;s4;s5s7;s5s8;s5s9;s6s10;s6s11;s6s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2655.inp" -scrdir="/scratch/" chk=000144861-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 000144861 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000042 0.042475 0.014415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.9344016422 232 536 232 68 68 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:44N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s3;s3;s3;s4;s4;s4;s5s7;s5s8;s5s9;s6s10;s6s11;s6s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.287721 0.000000 1.503312 2.351064 0.000000 2.351073 1.503316 3.730507 0.000000 4.110887 4.868771 2.614965 6.316282 0.000000 4.868784 4.110894 6.316286 2.614967 8.919075 0.000000 2.593239 2.736367 1.546597 4.236713 2.559414 6.826973 0.000000 2.447925 3.404686 1.557669 4.615679 2.550266 7.077755 2.537365 0.000000 2.445058 3.404604 1.557477 4.610407 2.549344 7.067434 2.537943 2.528073 0.000000 2.736381 2.593244 4.236724 1.546598 6.826986 2.559414 5.173643 4.874019 4.860795 0.000000 3.404845 2.447927 4.615790 1.557661 7.077820 2.550261 4.874104 5.209565 5.787617 2.537372 0.000000 3.404461 2.445065 4.610292 1.557483 7.067352 2.549347 4.860679 5.787441 5.202879 2.537934 2.528070 0.000000 3.931963 4.283706 2.539842 5.786904 1.552169 8.387176 1.568297 2.987087 2.958744 6.625951 6.408538 6.380550 0.000000 3.842145 4.732925 2.552143 6.065968 1.551047 8.589042 2.969367 1.565549 2.985589 6.399689 6.650128 7.112899 2.528813 0.000000 3.838199 4.743999 2.552938 6.068931 1.551146 8.585452 2.997853 2.959619 1.565218 6.383537 7.123329 6.658981 2.528534 2.526693 0.000000 4.283714 3.931967 5.786909 2.539842 8.387182 1.552171 6.625941 6.408501 6.380610 1.568297 2.987152 2.958673 8.121121 7.948389 7.921031 0.000000 4.733014 3.842155 6.066034 2.552139 8.589081 1.551047 6.399764 6.650080 7.113029 2.969300 1.565549 2.985660 7.948428 8.136940 8.528649 2.528810 0.000000 4.743927 3.838196 6.068860 2.552939 8.585396 1.551145 6.383427 7.123200 6.659033 2.997911 2.959537 1.565220 7.920966 8.528553 8.155622 2.528534 2.526691 0.000000 5.217834 5.959891 3.722653 7.417347 1.107695 10.023196 3.524601 3.515802 3.514976 7.929511 8.148694 8.137097 2.192693 2.189800 2.189762 9.491423 9.671901 9.666487 0.000000 5.959905 5.217841 7.417351 3.722656 10.023197 1.107695 7.929498 8.148641 8.137170 3.524601 3.515800 3.514978 9.491416 9.671869 9.666539 2.192696 2.189802 2.189763 11.128026 0.000000 2.830576 2.651432 2.178490 4.051371 3.334075 6.544077 1.105026 3.497135 2.800674 5.131949 4.814730 4.318933 2.225161 3.989925 3.429799 6.485785 6.253072 5.868444 4.233267 7.625459 0.000000 2.850715 2.687158 2.177750 4.092206 3.303897 6.589791 1.105202 2.775866 3.497752 5.169064 4.371533 4.847229 2.225162 3.350589 3.997091 6.536565 5.927725 6.275536 4.199577 7.672095 1.763687 0.000000 2.696392 3.351493 2.182725 4.460682 3.320861 6.821848 2.789477 1.106127 3.488540 4.834407 4.721233 5.761337 3.411628 2.218487 3.979431 6.281162 6.172214 7.007267 4.219799 7.869986 3.776272 2.570157 0.000000 2.604214 3.759588 2.178737 4.723989 3.290890 7.007168 3.489600 1.105402 2.747274 4.620486 5.411597 5.969486 3.982247 2.224370 3.327966 6.120795 6.715235 7.191748 4.188757 8.034134 4.328464 3.775443 1.777196 0.000000 2.582171 3.735743 2.178494 4.689292 3.317966 6.963654 3.489355 2.768051 1.105290 4.576733 5.941234 5.374296 3.974391 3.401288 2.223024 6.060000 7.142318 6.699705 4.219166 7.988791 3.782294 4.327922 3.755691 2.525139 0.000000 2.711539 3.364847 2.181050 4.474062 3.291719 6.831456 2.768241 3.488303 1.106187 4.844650 5.777155 4.731431 3.334773 3.985016 2.218989 6.266457 7.022506 6.200610 4.187635 7.878691 2.573741 3.773030 4.329808 3.751692 1.777769 0.000000 2.651240 2.830541 4.051223 2.178494 6.543963 3.334138 5.131828 4.814486 4.318919 1.105022 3.497136 2.800711 6.485701 6.252830 5.868438 2.225160 3.989900 3.429969 7.625353 4.233338 5.032700 5.359866 5.023583 4.470025 3.902776 4.219575 0.000000 2.687383 2.850762 4.092391 2.177747 6.589947 3.303829 5.169202 4.371598 4.847515 1.105204 2.775829 3.497746 6.536687 5.927784 6.275828 2.225162 3.350408 3.997100 7.672245 4.199501 5.360116 5.090965 4.236621 3.989907 4.479813 5.078046 1.763685 0.000000 3.351736 2.696344 4.460826 2.182728 6.821902 3.320937 4.834481 4.721261 5.761542 2.789564 1.106128 3.488542 6.281149 6.172265 7.007424 3.411831 2.218485 3.979406 7.870018 4.219884 5.023808 4.236558 4.079961 4.873263 5.860590 5.959896 3.776312 2.570207 0.000000 3.759791 2.604266 4.724168 2.178727 7.007312 3.290808 4.620649 5.411688 5.969710 3.489604 1.105402 2.747210 6.120908 6.715396 7.191918 3.982254 2.224372 3.327753 8.034269 4.188667 4.470338 3.989927 4.873312 5.820293 6.315157 5.894091 4.328462 3.775448 1.777189 0.000000 3.735556 2.582136 4.689103 2.178508 6.963482 3.318042 4.576534 5.941004 5.374198 3.489351 2.768115 1.105290 6.059853 7.142140 6.699529 3.974372 3.401489 2.223021 7.988624 4.219249 3.902701 4.479458 5.860330 6.314890 5.756595 4.844565 3.782290 4.327927 3.755711 2.525147 0.000000 3.364624 2.711596 4.473923 2.181047 6.831399 3.291638 4.844559 5.776961 4.731413 2.768154 3.488294 1.106188 6.266463 7.022363 6.200565 3.334562 3.985025 2.218993 7.878654 4.187546 4.219600 5.077797 5.959681 5.893842 4.844631 4.110883 2.573701 3.772987 4.329807 3.751672 1.777775 0.000000 4.624609 4.856523 3.309258 6.337348 2.188056 8.898026 2.212909 3.413380 3.979924 7.257128 6.721054 7.009410 1.107000 2.790640 3.493246 8.721398 8.281744 8.508896 2.506427 9.991768 2.936453 2.360148 3.550315 4.482148 4.938804 4.414637 7.250825 7.088108 6.498449 6.331675 6.606422 7.035604 0.000000 4.586712 4.828840 3.278191 6.302786 2.186310 8.858318 2.213158 3.986176 3.332713 7.208992 7.019436 6.653190 1.107151 3.492857 2.764905 8.665271 8.519025 8.211952 2.521693 9.950707 2.360384 2.962624 4.479187 4.912859 4.413313 3.404257 6.983196 7.258379 7.035455 6.658214 6.239606 6.434548 1.775630 0.000000 4.487912 5.530339 3.323749 6.769509 2.187947 9.217200 3.990412 2.211831 3.410184 6.885905 7.420028 7.856938 3.494143 1.106729 2.787312 8.422455 8.846274 9.230541 2.504767 10.277834 4.956846 4.429743 2.934042 2.362009 3.539959 4.479576 6.649224 6.332721 6.890385 7.598744 7.993878 7.693359 3.785641 4.341902 0.000000 4.509975 5.223499 3.285366 6.556686 2.185016 9.050589 3.338409 2.210157 3.983468 7.009244 6.910686 7.655694 2.763867 1.106719 3.490844 8.519085 8.421517 9.048008 2.519723 10.125023 4.419156 3.416415 2.350319 2.967357 4.466729 4.916209 7.006020 6.481510 6.344720 6.872523 7.590211 7.694552 2.566064 3.776033 1.777557 0.000000 4.536307 5.278953 3.315877 6.599233 2.186853 9.082525 3.417506 3.978738 2.209737 7.016049 7.715403 6.960935 2.786898 3.491517 1.106642 8.508322 9.100524 8.477893 2.505453 10.153965 3.563257 4.486501 4.943286 4.405390 2.942301 2.351021 6.439919 7.049479 7.725021 7.695599 6.906520 6.408519 3.781483 2.563214 3.783052 4.339354 0.000000 4.450841 5.511246 3.295685 6.740526 2.186857 9.180487 3.997953 3.334957 2.212399 6.833774 7.824778 7.412334 3.493715 2.764621 1.106960 8.359468 9.182912 8.850636 2.519330 10.239043 4.497203 4.931497 4.415621 3.401285 2.360621 2.959603 6.244395 6.627273 7.630193 8.004931 7.569585 6.908507 4.342317 3.777176 2.565301 3.776904 1.777269 0.000000 4.856659 4.624689 6.337475 3.309321 8.898145 2.188059 7.257254 6.721150 7.009545 2.212909 3.413561 3.979901 8.721511 8.281829 8.509058 1.106999 2.790688 3.493245 9.991884 2.506397 7.251033 7.088156 6.498633 6.331667 6.606611 7.035656 2.936394 2.360150 3.550676 4.482294 4.938862 4.414448 9.256503 9.361665 8.684661 8.796535 9.191776 8.867605 0.000000 4.828715 4.586635 6.302665 3.278125 8.858213 2.186310 7.208843 7.019321 6.653119 2.213159 3.986188 3.332524 8.665155 8.518889 8.211895 1.107152 3.492854 2.764856 9.950605 2.521730 6.983103 7.258127 7.035403 6.658056 6.239654 6.434374 2.360389 2.962679 4.479358 4.912784 4.413149 3.403886 9.361452 9.127620 8.927754 9.187909 8.726826 8.592742 1.775630 0.000000 5.530492 4.488008 6.769649 3.323820 9.217318 2.187950 6.886069 7.420028 7.857156 3.990395 2.211829 3.410386 8.422582 8.846342 9.230713 3.494142 1.106728 2.787374 10.277946 2.504732 6.649581 6.332732 6.890351 7.598623 7.994135 7.693621 4.956898 4.429586 2.933968 2.362015 3.540333 4.479741 8.684666 8.927982 9.630215 9.058445 9.734658 9.961770 3.785646 4.341903 0.000000 5.223529 4.509898 6.556690 3.285281 9.050558 2.185013 7.009285 6.910571 7.655731 3.338213 2.210160 3.983481 8.519066 8.421444 9.048029 2.763803 1.106720 3.490841 10.124983 2.519767 7.006228 6.481458 6.344638 6.872264 7.590269 7.694599 4.418979 3.416064 2.350323 2.967424 4.466895 4.916128 8.796392 9.187985 9.058299 8.655162 9.715465 9.621059 2.566054 3.776010 1.777557 0.000000 5.278933 4.536382 6.599220 3.315953 9.082537 2.186858 7.015968 7.715364 6.961052 3.417689 3.978708 2.209733 8.508311 9.100502 8.477965 2.786961 3.491516 1.106641 10.153985 2.505419 6.439912 7.049216 7.724957 7.695546 6.906794 6.408595 3.563592 4.486653 4.943345 4.405203 2.942226 2.351024 9.191671 8.726938 9.734558 9.715508 8.734653 9.113683 3.781505 2.563233 3.783069 4.339355 0.000000 5.511103 4.450745 6.740371 3.295605 9.180335 2.186852 6.833565 7.824548 7.412325 3.997954 3.334741 2.212401 8.359299 9.182724 8.850553 3.493712 2.764558 1.106960 10.238893 2.519369 6.244323 6.626857 7.629907 8.004668 7.569707 6.908524 4.497337 4.931420 4.415433 3.400895 2.360618 2.959675 8.867334 8.592692 9.961519 9.620944 9.113523 9.622944 4.342315 3.777168 2.565305 3.776885 1.777270 0.000000 C16H26N2 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 0 220.18459999999993 AuxInfo=1/0/N:13,14,15,16,17,18,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(15,16)(17,18)/CRV:17.2,18.2/rA:44N2N2CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;;s3;s3;s3;s4;s4;s4;s5s7;s5s8;s5s9;s6s10;s6s11;s6s12;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1769811 0.1917459 0.1911437 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= 12880 NPrTT= 64002 LenC2= 11607 LenP2D= 37500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.35D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -733.343453853700 -733.487173801727 -0.143719948027 -733.724647582491 -0.237473780764 -733.740578780932 -0.015931198441 -733.746760108050 -0.006181327119 -733.746813909829 -0.000053801778 -733.746821864186 -0.000007954357 -733.746551943977 0.000269920209 -733.746552771299 -0.000000827322 -733.746552594028 0.000000177271 -733.746552814618 -0.000000220590 -733.746552832398 -0.000000017780 -733.746552832873 -0.000000000474 -733.746552832948 -0.000000000075 -733.746552832934 0.000000000013 -733.746552833 15 7.297743712844e+02 -4.497894177816e+03 1.637438852056e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 402653184 MDV= 37199993 LenX= 37199993 LenY= 37145728 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.25D+02 7.36D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.95D+01 1.66D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.06D-02 2.45D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 1.22D-05 5.30D-04. 60 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.12D-09 2.42D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.52D-14 2.74D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.86D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 593 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.503 4.915 153.508 0.000 0.000 150.821 322.975 21.241 273.272 0.000 -0.001 255.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3804.300S 2017-07-22T00:26:44.000+02:00 -14.02298 -14.02282 -9.92140 -9.92140 -9.89273 -9.89273 -9.88549 -9.88549 -9.88530 -9.88529 -9.88527 -9.88527 -9.88520 -9.88520 -9.88278 -9.88278 -9.87694 -9.87694 -0.92601 -0.78111 -0.76520 -0.70580 -0.66824 -0.66021 -0.65989 -0.65738 -0.65613 -0.58468 -0.54434 -0.54238 -0.54188 -0.54154 -0.51799 -0.48742 -0.44693 -0.43192 -0.42955 -0.41865 -0.41813 -0.41577 -0.41479 -0.37912 -0.35725 -0.35251 -0.34794 -0.34782 -0.34743 -0.32955 -0.32743 -0.32703 -0.32393 -0.32225 -0.31919 -0.31806 -0.31796 -0.31467 -0.30441 -0.28647 -0.27780 -0.26753 -0.26731 -0.25822 -0.25793 -0.24313 -0.23837 -0.23821 -0.23352 -0.15862 -0.06719 0.06804 0.07576 0.10221 0.10279 0.10842 0.11460 0.11554 0.11570 0.11908 0.12567 0.12934 0.13220 0.13233 0.13450 0.14852 0.14964 0.15445 0.15511 0.15582 0.16117 0.16320 0.16934 0.16973 0.17005 0.17792 0.19004 0.19946 0.20301 0.20851 0.21482 0.21585 0.21721 0.21854 0.22069 0.23731 0.24134 0.24661 0.24812 0.24917 0.27918 0.28543 0.28819 0.29723 0.29961 0.30450 0.30507 0.30582 0.31412 0.31744 0.31919 0.32231 0.32458 0.32571 0.32713 0.33094 0.33101 0.33279 0.33923 0.34778 0.35323 0.35383 0.36332 0.37001 0.37706 0.41212 0.41804 0.42951 0.43288 0.46063 0.46226 0.46758 0.46822 0.47115 0.47869 0.48758 0.48890 0.49094 0.49911 0.50107 0.50508 0.50830 0.52492 0.53752 0.55781 0.56231 0.56397 0.57320 0.57344 0.57808 0.58265 0.63160 0.69418 0.72025 0.72073 0.73506 0.75059 0.78003 0.80668 0.80693 0.82905 0.85813 0.87737 0.92293 0.92530 0.95837 0.98346 0.99444 1.00103 1.00277 1.00462 1.00713 1.01142 1.01972 1.02313 1.03632 1.05234 1.05277 1.08347 1.08795 1.09230 1.11396 1.11923 1.13150 1.13372 1.15292 1.20130 1.21095 1.22099 1.22417 1.24048 1.24471 1.25350 1.25356 1.27434 1.28475 1.29178 1.30137 1.44085 1.45574 1.48508 1.50629 1.56489 1.59818 1.65086 1.65131 22.44315 22.47120 22.61542 22.61880 22.62647 22.63051 22.63396 22.63770 22.65371 22.65423 22.67705 22.69272 22.69711 22.69877 22.75294 22.75298 31.52073 31.58725 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 N N 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 -0.096658 -0.096663 0.191573 0.191585 -0.091914 -0.091909 -0.474721 -0.492130 -0.490820 -0.474727 -0.492128 -0.490826 -0.446863 -0.433809 -0.435148 -0.446865 -0.433817 -0.435144 0.201469 0.201466 0.222914 0.222972 0.220199 0.227398 0.225505 0.222320 0.222927 0.222961 0.220190 0.227400 0.225503 0.222328 0.202284 0.203897 0.204021 0.206560 0.204898 0.206055 0.202281 0.203901 0.204018 0.206564 0.204894 0.206060 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 N N C C C C C C C C C C C C C C C C -0.096658 -0.096663 0.191573 0.191585 0.109555 0.109557 -0.028835 -0.044533 -0.042995 -0.028839 -0.044538 -0.042994 -0.040683 -0.023229 -0.024195 -0.040684 -0.023234 -0.024190 0.00000 -7.75373188e-07 -5.29800589e-06 -2.05620781e-03 2.32503331e+02 4.91507147e+00 1.53507580e+02 1.70700004e-04 -4.05379940e-05 1.50821283e+02 -15.0418 -10.1692 -9.0075 -0.0006 -0.0003 0.0004 16.9844 24.9313 28.7550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1999 24.4527 25.3469 57.1677 69.9471 73.9102 173.5066 211.5060 241.8789 254.4065 257.3729 286.2027 328.9626 341.3157 345.3722 374.7144 405.8344 489.9917 491.8535 493.3465 496.2075 498.3036 502.1888 525.9663 649.4278 691.1166 776.1492 776.4558 787.6437 787.9933 788.4443 809.6702 809.8587 815.5740 817.0846 877.3343 883.2916 909.3460 912.4186 912.6330 915.4184 917.4287 920.6318 969.3692 980.6907 989.7361 995.3369 1022.7460 1038.6156 1041.5843 1058.5145 1060.5603 1061.4191 1071.2515 1078.8475 1110.7881 1110.8598 1112.7303 1116.1375 1120.3582 1125.2352 1194.2973 1197.9788 1201.8336 1207.5829 1220.0849 1220.8124 1258.4262 1258.6060 1260.2273 1260.3735 1267.2157 1277.8306 1280.7876 1286.1325 1299.5095 1300.6623 1308.2927 1308.5456 1311.5748 1315.9091 1324.9641 1325.2608 1339.1193 1340.5202 1340.5969 1341.7037 1456.8743 1458.9365 1462.7102 1462.8624 1462.8786 1471.6174 1472.0245 1474.6763 1475.1729 1475.6962 1476.0308 1497.0383 1497.2356 2975.2157 2975.5498 2977.4956 2977.5622 2978.2296 2978.4001 2995.8474 2996.0495 2996.3238 2996.5901 3003.0983 3003.4841 3015.4503 3016.1802 3024.1852 3024.3366 3029.5434 3029.5612 3030.8850 3030.9362 3054.2741 3054.5242 3063.9072 3064.0244 3064.6153 3065.0450 2.6939 2.1341 1.7525 3.0897 4.4488 3.9775 3.6312 3.0804 1.8740 1.7100 1.7625 1.9853 2.7559 2.4254 2.3966 2.3537 3.0840 4.6558 4.5776 3.9781 3.7436 3.5948 3.7567 8.9668 6.3456 4.9249 1.1930 1.1911 5.1496 2.9272 2.9477 1.4140 1.3921 1.3845 1.4066 4.8166 5.5287 2.2007 1.4524 1.5443 2.3099 2.3330 2.4876 2.1865 2.1669 2.1505 2.5884 4.7078 2.5705 2.3055 2.2922 5.3096 2.2107 2.2037 2.1884 1.0329 1.0322 1.5821 1.5021 1.4129 1.3235 1.2673 1.2690 1.3644 1.3557 1.1277 1.1289 1.4421 1.3632 1.4291 1.3576 1.3081 1.5674 1.4416 1.5683 1.5712 1.6427 1.6121 1.6273 1.6784 1.8568 1.5122 1.5037 1.4610 1.4741 1.4778 1.4770 1.6127 1.0766 1.7810 1.2786 1.0794 1.0883 1.0890 1.0858 1.0846 1.0863 1.0823 1.0924 1.1101 1.0623 1.0625 1.0591 1.0591 1.0585 1.0586 1.0621 1.0644 1.0649 1.0615 1.0642 1.0644 1.0782 1.0785 1.1036 1.1035 1.1028 1.1028 1.1025 1.1025 1.1043 1.1044 1.1035 1.1034 1.1025 1.1025 0.0004 0.0008 0.0007 0.0059 0.0128 0.0128 0.0644 0.0812 0.0646 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