Gaussian 09 GINC-KIMIK2021 CBGUSER 000200790 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26454.inp" -scrdir="/scratch/" chk=000200790.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 24 25 11 41 13 19 18 24 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 42 18 43 20 21 22 44 23 45 25 46 25 47 48 49 50 51 1.4408 0.9826 1.46 1.3773 1.3788 1.4474 1.5015 1.5016 1.4955 1.5009 1.501 1.4592 1.5416 1.1123 1.1107 1.5411 1.1124 1.1109 1.1115 1.1113 1.1113 1.1115 1.5421 1.1129 1.1126 1.5356 1.1138 1.4022 1.4106 1.1017 1.1058 1.3985 1.0916 1.3882 1.0897 1.3992 1.0846 1.4118 1.0877 1.3995 1.4109 1.4002 1.0839 1.3907 1.0863 1.3956 1.0901 1.4037 1.0901 1.098 1.0936 1.0937 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 18 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 1 1 1 10 10 13 5 5 14 2 2 2 11 11 37 12 12 16 12 12 17 14 14 18 15 15 18 3 3 16 2 2 20 19 19 22 19 19 23 20 20 25 21 21 25 3 3 3 48 48 49 22 22 23 1 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 41 19 24 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 18 42 42 18 43 43 16 17 17 20 21 21 22 44 44 23 45 45 25 46 46 25 47 47 48 49 50 49 50 50 23 51 51 109.6884 118.2076 117.8215 109.7076 110.6822 111.0908 110.2841 111.5466 111.6205 109.2806 112.7383 108.4462 109.6142 109.1897 107.4996 109.3607 112.7229 108.4541 109.6461 109.2258 107.3568 108.9737 112.9419 108.0494 109.7957 109.6253 107.3954 108.9353 108.0402 112.9813 109.6559 109.8001 107.3696 108.9473 110.2866 114.4118 108.7832 108.746 105.505 102.968 110.1386 108.0392 112.2095 112.7049 110.4485 115.9608 123.8512 120.188 102.4437 109.0149 109.4351 112.591 111.8134 111.1402 120.3763 119.5488 120.0748 120.2001 120.0527 119.7472 118.6027 119.7574 121.6399 118.7761 121.7944 119.4295 125.6691 112.4741 121.8568 125.3369 112.6315 122.0315 118.1439 121.8244 120.0317 118.4013 119.6568 121.9417 120.8623 119.2338 119.9039 120.6012 119.6934 119.7055 101.7578 110.3636 110.3641 110.9752 110.969 111.9692 119.9598 120.2024 119.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 19 19 19 13 13 24 24 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 1 1 1 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 14 14 42 42 15 15 43 43 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 13 13 13 19 19 18 18 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 10 13 36 11 37 38 20 21 16 17 48 49 50 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 1 13 36 1 13 36 1 13 36 2 37 38 2 37 38 2 37 38 16 39 16 39 17 40 17 40 18 42 18 42 18 43 18 43 3 17 3 17 3 16 3 16 22 44 22 44 23 45 23 45 25 46 25 46 25 47 25 47 23 51 23 51 22 51 22 51 173.3864 53.5456 -67.1704 -179.0579 61.4606 -60.2826 0.1762 -179.7863 0.1566 -179.8614 179.9361 -62.2069 62.086 60.4259 -61.7287 179.3578 -176.632 61.2134 -57.7 -60.4462 61.7962 -179.4723 176.8534 -60.9042 57.8273 156.7078 37.3773 -81.3572 -81.1562 159.5132 40.7787 60.1775 -62.1267 179.2284 -175.1932 62.5026 -56.1423 -60.1258 -179.1864 62.183 175.2872 56.2266 -62.404 117.5836 -62.4484 -118.5386 61.4295 -59.7857 64.3968 -177.8488 64.2269 -171.5906 -53.8361 -178.2549 -54.0724 63.6821 59.7448 177.7918 -64.4643 -64.3232 53.7238 171.4677 178.2917 -63.6613 54.0826 -178.7891 -60.3883 65.0548 -58.5271 59.8737 -174.6832 55.9041 174.3049 -60.252 -75.5593 41.3895 167.3538 170.3678 -72.6834 53.281 43.699 160.6478 -73.3879 179.9886 0.0053 0.0193 -179.964 -179.9805 -0.0148 -0.0137 179.952 -0.0115 -179.9912 179.9717 -0.008 0.0006 179.9716 -179.9652 0.0059 179.9786 -0.0018 -0.0421 179.9775 -179.9756 0.0072 0.0527 -179.9645 -179.9077 0.2109 0.0515 -179.8299 179.9174 -0.2043 -0.0465 179.8318 -0.0037 179.9973 179.8799 -0.1191 -0.0065 179.9885 -179.8819 0.1131 -0.0477 179.9767 179.9513 -0.0243 0.0529 -179.9715 -179.9422 0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 15641 LenP2D= 47566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.12D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00304 0.00379 0.00411 0.00440 0.00544 0.00631 0.00735 0.00963 0.00987 0.01074 0.01529 0.01564 0.01923 0.01980 0.02016 0.02033 0.02037 0.02063 0.02073 0.02087 0.02094 0.02097 0.02111 0.02112 0.02117 0.02128 0.02134 0.02153 0.02205 0.02281 0.02308 0.02629 0.04123 0.04390 0.04460 0.04642 0.04902 0.05092 0.05343 0.05464 0.05570 0.05819 0.06055 0.06098 0.07158 0.07350 0.07909 0.08547 0.08785 0.08943 0.09130 0.09195 0.09380 0.09872 0.10079 0.10575 0.10845 0.12805 0.13106 0.13730 0.14624 0.15247 0.15570 0.15920 0.15971 0.15983 0.15996 0.16003 0.16015 0.16027 0.16036 0.16067 0.16133 0.16168 0.16454 0.17251 0.17823 0.19301 0.21222 0.21385 0.21608 0.21947 0.21988 0.22263 0.22785 0.22966 0.23596 0.24336 0.25111 0.25776 0.27057 0.27376 0.27779 0.28701 0.29119 0.29776 0.30247 0.31453 0.31911 0.32013 0.32157 0.32361 0.32372 0.32431 0.32455 0.32508 0.32541 0.32552 0.32943 0.33049 0.33143 0.33579 0.33894 0.34319 0.34383 0.34401 0.34738 0.34803 0.34805 0.35010 0.35079 0.35190 0.35226 0.35414 0.35505 0.35908 0.36979 0.37531 0.38685 0.39707 0.41137 0.41335 0.42077 0.42361 0.43011 0.44695 0.44912 0.45258 0.45772 0.46494 0.46753 0.48594 0.50032 0.51134 0.52573 0.58925 RFO step: Lambda=-1.24124105D-08. 1 2 3 0.00192082 0.00000133 0.00000000 0.00000081 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.77655 1.87549 2.79233 2.65862 2.66525 2.76205 2.80419 2.80471 2.80272 2.80116 2.78703 2.69460 2.90423 2.11479 2.08951 2.90852 2.11525 2.08770 2.10806 2.08104 2.08675 2.11000 2.90951 2.09064 2.10835 2.89078 2.09991 2.69028 2.69939 2.09611 2.08996 2.66598 2.06919 2.65883 2.06660 2.67672 2.06826 2.67140 2.06853 2.67721 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1.93664 1.92680 1.92795 1.92257 2.12471 2.09409 2.06395 2.11689 2.10333 2.06281 2.09421 2.07458 2.11426 2.10420 2.10818 2.07071 2.18191 2.02097 2.08031 2.16419 2.01660 2.10239 2.07975 2.11475 2.08868 2.08822 2.07444 2.12053 2.10975 2.07915 2.09428 2.10378 2.08363 2.09577 1.83730 1.94677 1.94557 1.91211 1.91275 1.90806 2.08248 2.10057 2.10013 2.99241 0.87391 -1.20633 3.12357 1.05231 -1.07443 0.00825 -3.13549 0.01556 -3.12624 3.13791 -1.07292 1.06543 1.04328 -1.07131 3.12782 -3.02271 1.14588 -0.93817 -1.03723 1.07615 -3.13273 3.02802 -1.14178 0.93252 2.70272 0.61837 -1.44873 -1.39794 2.80089 0.73379 0.94643 -1.15420 3.05635 -2.80046 1.38210 -0.69054 -0.92536 -2.99985 1.19893 2.82145 0.74695 -1.33745 0.77799 -2.40067 -3.00705 0.09747 -0.99904 1.12041 -3.11626 1.14238 -3.02135 -0.97484 -3.08076 -0.96130 1.08520 0.97301 3.05602 -1.17841 -1.16082 0.92219 2.97095 3.07621 -1.12396 0.92479 3.09254 -1.08606 1.02033 -1.09754 1.00705 3.11344 0.91221 3.01679 -1.16000 -1.06881 0.99269 3.12342 -3.12134 -1.05984 1.07089 1.02846 3.08996 -1.06249 3.10822 -0.00118 0.00199 -3.10741 -3.09324 0.06726 0.01253 -3.11016 -0.01265 -3.13681 3.09728 -0.02687 -0.01646 3.14064 3.10666 -0.01943 -3.13298 0.00883 -0.00923 3.13258 -3.13591 0.00548 -0.00950 3.13189 3.14031 0.00208 0.00096 -3.13727 -3.14049 -0.00138 -0.00096 3.13815 -0.00011 -3.14077 3.13818 -0.00248 0.00010 3.14119 -3.13895 0.00215 -0.00074 -3.14113 3.13991 -0.00047 0.00075 3.14113 -3.14034 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006829 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921987e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 24 25 11 41 13 19 18 24 6 7 10 8 9 12 8 26 27 9 28 29 30 31 32 33 11 34 35 13 36 14 15 37 38 16 39 17 40 18 42 18 43 20 21 22 44 23 45 25 46 25 47 48 49 50 51 1.4693 0.9925 1.4776 1.4069 1.4104 1.4616 1.4839 1.4842 1.4831 1.4823 1.4748 1.4259 1.5369 1.1191 1.1057 1.5391 1.1193 1.1048 1.1155 1.1012 1.1043 1.1166 1.5396 1.1063 1.1157 1.5297 1.1112 1.4236 1.4285 1.1092 1.106 1.4108 1.095 1.407 1.0936 1.4165 1.0945 1.4136 1.0946 1.4167 1.417 1.4147 1.0938 1.4088 1.0946 1.4119 1.0959 1.4171 1.0957 1.1003 1.1085 1.1084 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 18 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 4 11 11 34 1 1 1 10 10 13 5 5 14 2 2 2 11 11 37 12 12 16 12 12 17 14 14 18 15 15 18 3 3 16 2 2 20 19 19 22 19 19 23 20 20 25 21 21 25 3 3 3 48 48 49 22 22 23 1 2 3 4 4 4 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 41 19 24 7 10 10 9 12 12 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 10 13 36 13 36 36 14 15 15 11 37 38 37 38 38 16 39 39 17 40 40 18 42 42 18 43 43 16 17 17 20 21 21 22 44 44 23 45 45 25 46 46 25 47 47 48 49 50 49 50 50 23 51 51 107.17 118.0675 117.0654 109.3694 113.1697 113.0831 112.477 118.8044 118.7945 109.9224 111.6422 108.8418 109.0531 109.1009 108.2311 111.0929 110.8176 109.4591 108.8068 108.7143 107.8683 111.0383 110.3415 109.8868 108.5117 109.175 107.8128 110.6853 108.9873 111.7079 108.1815 109.0417 108.1385 112.2406 108.8255 112.8401 107.9617 107.8631 106.8661 105.6611 110.7125 109.704 111.9329 110.7524 108.0758 120.769 121.9771 117.2218 105.1993 109.5623 110.9622 110.3926 110.4637 110.1589 121.7368 119.9842 118.2543 121.2888 120.5124 118.1903 119.9901 118.8653 121.1368 120.5622 120.7895 118.6425 125.0136 115.7946 119.1918 124.0027 115.5412 120.4561 119.1617 121.1644 119.6736 119.6477 118.8526 121.4995 120.8801 119.1257 119.9942 120.5375 119.3856 120.0769 105.269 111.541 111.4724 109.556 109.5934 109.3237 119.3169 120.355 120.328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 41 19 19 19 13 13 24 24 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 1 1 1 10 10 10 36 36 36 5 5 15 15 5 5 14 14 12 12 39 39 12 12 40 40 14 14 42 42 15 15 43 43 2 2 21 21 2 2 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 13 13 13 19 19 18 18 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 10 13 36 11 37 38 20 21 16 17 48 49 50 8 26 27 8 26 27 9 28 29 9 28 29 11 34 35 11 34 35 6 30 31 6 30 31 7 32 33 7 32 33 14 15 14 15 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 1 13 36 1 13 36 1 13 36 2 37 38 2 37 38 2 37 38 16 39 16 39 17 40 17 40 18 42 18 42 18 43 18 43 3 17 3 17 3 16 3 16 22 44 22 44 23 45 23 45 25 46 25 46 25 47 25 47 23 51 23 51 22 51 22 171.4509 50.0694 -69.1241 178.94 60.2715 -61.5848 0.4681 -179.6517 0.8995 -179.1133 179.7839 -61.4791 61.0384 59.7676 -61.3881 179.2034 -173.1828 65.6615 -53.747 -59.42 61.6657 -179.4866 173.4814 -65.4328 53.4148 154.7793 35.3461 -83.0918 -80.1526 160.4142 41.9763 54.233 -66.1246 175.1212 -160.4441 79.1982 -39.5559 -53.0213 -171.879 68.6923 161.6521 42.7943 -76.6344 44.5824 -137.5387 -172.2808 5.5981 -57.2391 64.197 -178.5459 65.4578 -173.1061 -55.849 -176.5166 -55.0805 62.1766 55.7422 175.0867 -67.5264 -66.5178 52.8267 170.2136 176.25 -64.4055 52.9814 177.1103 -62.3015 58.3801 -62.9526 57.6356 178.3172 52.1934 172.7816 -66.5368 -61.2546 56.8553 178.9389 -178.8596 -60.7497 61.3339 58.9164 177.0263 -60.8901 178.0904 -0.069 0.1137 -178.0457 -177.2313 3.8519 0.7192 -178.1976 -0.7264 -179.7264 177.4637 -1.5364 -0.9434 179.9451 177.9978 -1.1136 -179.5048 0.5084 -0.5279 179.4853 -179.6754 0.3126 -0.5452 179.4428 179.9303 0.1229 0.0557 -179.7517 -179.9395 -0.083 -0.0547 179.8018 -0.0059 -179.9543 179.8044 -0.144 0.0037 179.9768 -179.8489 0.1243 -0.0442 -179.9753 179.9038 -0.0274 0.0453 179.9765 -179.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616787 0.0716850 0.0626318 -9.95919 -9.95867 -9.94972 -9.94730 -9.94505 -9.92137 -9.91728 -9.91707 -9.91680 -9.91614 -9.91613 -9.90344 -9.90146 -9.90122 -9.90102 -9.90101 -9.89864 -9.89795 -9.89676 -9.89429 -0.98112 -0.97869 -0.93273 -0.85589 -0.82278 -0.77819 -0.77061 -0.70822 -0.68977 -0.68673 -0.68223 -0.68002 -0.66754 -0.64041 -0.62009 -0.58835 -0.57366 -0.55549 -0.55381 -0.53432 -0.52936 -0.52109 -0.49385 -0.48783 -0.48348 -0.46849 -0.44785 -0.43820 -0.43206 -0.43099 -0.42088 -0.41290 -0.40909 -0.40599 -0.40148 -0.40078 -0.39455 -0.38896 -0.38658 -0.37772 -0.37715 -0.37161 -0.35607 -0.34749 -0.34622 -0.34047 -0.33823 -0.32846 -0.32162 -0.31733 -0.31645 -0.31128 -0.30865 -0.29108 -0.28661 -0.28359 -0.27871 -0.27841 -0.27125 -0.26800 -0.22925 -0.22805 -0.21723 -0.19168 -0.18704 -0.17235 -0.16972 -0.03473 -0.03426 -0.02073 -0.02006 0.04186 0.05146 0.06901 0.08028 0.08763 0.09054 0.09414 0.09796 0.09999 0.10480 0.10714 0.11067 0.11392 0.11809 0.12715 0.13004 0.13711 0.13868 0.14268 0.14608 0.14696 0.15208 0.15553 0.15727 0.16121 0.16672 0.17007 0.17519 0.17573 0.17715 0.18320 0.19130 0.19290 0.19697 0.19937 0.20321 0.20865 0.21076 0.21433 0.21977 0.22325 0.22616 0.23202 0.23802 0.24170 0.24650 0.25759 0.27049 0.27740 0.27807 0.27914 0.28812 0.29242 0.29655 0.30069 0.30675 0.30787 0.31040 0.31492 0.32012 0.32333 0.33224 0.33514 0.34376 0.34815 0.35637 0.35761 0.36081 0.36402 0.36761 0.36994 0.37385 0.37755 0.38237 0.39246 0.39446 0.39943 0.40365 0.40740 0.40796 0.41283 0.41781 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.3523 0.3829 0.3707 2.4119 -126.2928 -154.0696 -143.8614 -10.4375 -1.9703 0.7689 15.1151 -12.6616 -2.4535 -10.4375 -1.9703 0.7689 275.0013 58.3093 -7.6304 -7.2960 38.8528 -56.3437 -31.9656 4.2449 11.8618 -3.4520 -14919.1306 -3408.5498 -704.8689 119.2696 52.3914 15.1592 -96.0339 -27.9954 -112.7225 -3497.1534 -3074.9642 -644.9195 -64.1764 -47.4835 58.1899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117237 0.0634841 0.0581988 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= 279 279 279 279 279 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103888 LenC2= 15323 LenP2D= 46615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.44D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.00437092178 -1111.12209292348 -0.117722001700 -1111.34243208290 -0.220339159419 -1111.35485613089 -0.012424047990 -1111.37022467571 -0.015368544819 -1111.37181321503 -0.001588539315 -1111.37184895971 -0.000035744683 -1111.37186006711 -0.000011107400 -1111.37206947076 -0.000209403649 -1111.37207479644 -0.000005325681 -1111.37207325551 0.000001540932 -1111.37207528768 -0.000002032170 -1111.37207532619 -0.000000038515 -1111.37207532681 -0.000000000613 -1111.37207532695 -0.000000000147 -1111.37207532692 0.000000000033 -1111.37207533 16 1.106568741810e+03 -6.698195196682e+03 2.426489075543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25460013e-01 1.50648008e-01 1.45834381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014108985 -0.016999785 0.000751662 0.000999836 -0.009804161 -0.004959431 0.005659326 0.009738666 0.001566758 0.006843374 -0.018223232 0.000516622 -0.010203919 0.012211463 0.003977818 -0.002469245 0.010567810 0.002753841 -0.004746744 0.011155527 0.001992572 0.003704952 -0.011453503 -0.001241261 0.002877873 -0.009823553 -0.004610404 0.000935441 0.011903902 -0.000071253 0.006793760 -0.005626610 0.011254742 -0.002721690 -0.017572141 -0.003856532 0.009357875 0.001438444 -0.012248278 -0.000560163 -0.003245652 -0.000616835 -0.009726402 -0.001193873 0.000809210 0.006548189 -0.001666923 -0.001080104 0.000051051 -0.000974125 -0.000256217 -0.005588750 0.011812619 0.003350566 -0.006432106 -0.001339613 -0.011769010 0.002732409 -0.001669558 0.002784186 0.000262647 0.001757364 0.002620836 0.001769864 0.005198513 0.009259671 -0.008099715 0.005802224 -0.007074586 0.000117457 0.013329575 0.003029720 -0.005195179 0.008974821 0.002021554 0.001401053 -0.001420993 -0.002782239 0.000286259 0.000713203 -0.002549961 0.001413918 -0.002868464 0.002278809 0.002295218 -0.000497094 0.002256746 -0.002496982 0.002312518 -0.001055087 -0.001832372 0.000901473 -0.002923584 -0.001193369 -0.000686111 0.003369543 -0.001987784 0.001391920 0.002304927 0.000785694 0.005059045 -0.002792814 0.002363294 0.000634468 -0.002408237 0.004448696 0.005513201 0.005626100 0.001314390 -0.004937077 0.003994826 0.002273954 -0.002978824 0.001224331 -0.002702412 -0.001531995 -0.000093995 -0.004154879 0.001777371 0.000905357 -0.005725161 0.003427191 -0.003105429 0.006223939 -0.002210493 -0.001205604 0.001656159 0.003838466 0.000705852 0.004363586 -0.003137362 0.003911373 0.000115345 -0.003230402 -0.003824438 0.000696725 0.001856244 0.003509080 -0.002656077 0.001694260 -0.002597164 0.007552532 -0.003142704 -0.001568419 0.005291471 -0.007074646 0.003276451 0.004087427 -0.004742340 -0.007008076 -0.002621779 0.005040946 0.001645806 0.018223232 0.005587904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.39049048431 -1111.39054122388 -0.000050739563 -1111.39054122251 0.000000001369 -1111.39054142156 -0.000000199047 -1111.39054146697 -0.000000045412 -1111.39054147610 -0.000000009127 -1111.39054147620 -0.000000000099 -1111.39054147627 -0.000000000077 -1111.39054148 8 1.105849617134e+03 -6.639430830766e+03 2.397241236575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796562 -18.781350 -18.756654 -14.007819 -13.999939 -9.967388 -9.955862 -9.952829 -9.949373 -9.944371 -9.934343 -9.929324 -9.928660 -9.926915 -9.926086 -9.925963 -9.910660 -9.909694 -9.908627 -9.905433 -9.902973 -9.900870 -9.898177 -9.896757 -9.895469 -0.972232 -0.955873 -0.925478 -0.871903 -0.836935 -0.775306 -0.761800 -0.714142 -0.702234 -0.686974 -0.679153 -0.673094 -0.667300 -0.642726 -0.621629 -0.596739 -0.590818 -0.555950 -0.543271 -0.539898 -0.532966 -0.523810 -0.498286 -0.488391 -0.483365 -0.468074 -0.452992 -0.441676 -0.436565 -0.430658 -0.422613 -0.416268 -0.411355 -0.404831 -0.403858 -0.401281 -0.394954 -0.391823 -0.391156 -0.378649 -0.375799 -0.371440 -0.363432 -0.352487 -0.347776 -0.344968 -0.335980 -0.327655 -0.326680 -0.324778 -0.316330 -0.315428 -0.310842 -0.306794 -0.297253 -0.287915 -0.280822 -0.278781 -0.274946 -0.270785 -0.229054 -0.220346 -0.219940 -0.212178 -0.197376 -0.176505 -0.151502 -0.040449 -0.032251 -0.028213 -0.008985 0.028934 0.050814 0.072463 0.072911 0.077590 0.091412 0.093338 0.094520 0.095001 0.099940 0.100904 0.105454 0.109466 0.113226 0.120411 0.124669 0.131283 0.132386 0.134278 0.140457 0.141397 0.147994 0.152582 0.156150 0.157424 0.161269 0.162918 0.171842 0.173348 0.174794 0.179154 0.182091 0.184045 0.186712 0.192736 0.193961 0.201158 0.206638 0.213326 0.216683 0.224479 0.224888 0.230549 0.236938 0.240345 0.242392 0.256325 0.265285 0.267995 0.274352 0.279821 0.283416 0.292369 0.298074 0.302225 0.302704 0.306154 0.312371 0.314692 0.321306 0.325958 0.332408 0.332695 0.344430 0.349036 0.352477 0.355056 0.360041 0.362282 0.362903 0.367950 0.377336 0.378591 0.382041 0.387548 0.389476 0.397845 0.400345 0.403858 0.405678 0.409254 0.410521 0.418500 0.424275 0.427424 0.435590 0.436647 0.441794 0.450923 0.452105 0.459958 0.466462 0.475489 0.481294 0.485807 0.490881 0.496092 0.503644 0.511801 0.515606 0.532203 0.543089 0.587945 0.598232 0.602234 0.609897 0.615414 0.619950 0.632709 0.640244 0.642186 0.654596 0.659574 0.665228 0.688151 0.698369 0.711206 0.723438 0.770766 0.786043 0.793650 0.796991 0.816217 0.823667 0.833638 0.857928 0.865279 0.875450 0.881045 0.888183 0.899561 0.908680 0.917274 0.923886 0.938455 0.941678 0.945696 0.960929 0.966569 0.971266 0.980499 0.988505 1.005835 1.014565 1.016612 1.040461 1.044801 1.046849 1.050822 1.056759 1.066607 1.090465 1.095641 1.110925 1.112610 1.116511 1.124329 1.150654 1.157348 1.164957 1.172812 1.175757 1.189459 1.202477 1.238489 1.255025 1.286352 1.291308 1.307970 1.308818 1.336569 1.359834 1.394273 1.482376 1.489458 1.525518 1.554446 1.585264 1.709879 1.794424 1.798966 22.276302 22.300586 22.479083 22.518641 22.522487 22.527593 22.551658 22.554676 22.575110 22.584356 22.593482 22.627593 22.629857 22.643609 22.651806 22.669680 22.675447 22.723984 22.767797 22.788193 31.532771 31.579124 41.515811 41.561086 41.568546 29.116285 29.116684 29.118500 22.047433 22.049324 15.957248 15.958705 15.957471 15.957012 15.958431 15.956828 15.957390 15.957481 15.957511 15.957043 15.957167 15.956072 15.956330 15.954992 15.954783 15.956259 15.954861 15.954649 15.954868 15.954442 2.497675 2.536011 2.537988 1.694015 1.826460 1.544824 1.568623 1.650156 1.456721 1.653756 1.620609 1.609161 1.712663 1.670104 1.678441 1.562162 1.562998 1.476209 1.504637 1.629592 1.568351 1.498737 1.331929 1.226527 1.196432 1.451792 1.549703 1.382583 1.326600 1.292673 1.123363 1.156057 1.374579 1.242411 1.306537 1.378852 1.247977 1.369378 1.350937 1.227361 1.260105 1.244530 1.317651 1.328735 1.461346 1.455865 1.138922 1.360832 1.252542 1.370957 1.202912 1.508476 1.414818 1.551213 1.582795 1.918805 1.839413 1.642041 1.579265 2.020336 1.133031 1.159071 2.202535 1.739955 1.655964 1.684134 1.725209 1.371539 1.360356 1.577965 1.686108 1.934714 1.851625 1.460915 1.765834 1.305269 1.402191 1.225346 1.256478 1.311193 1.420040 1.526057 1.504243 1.430811 1.460450 1.417209 1.456034 1.262353 1.336708 1.440285 1.187602 1.239624 1.345954 1.384198 1.381334 1.436467 1.557921 1.577241 1.379632 1.220000 1.407068 1.579511 1.789863 1.586120 1.623726 1.508848 1.494497 1.433938 1.529665 1.315815 1.264949 1.626643 1.353058 1.407733 1.162734 1.350156 1.651409 1.790871 1.347453 1.550861 1.466577 1.651578 1.778056 1.520886 1.608781 1.536349 1.690583 1.771314 1.730266 1.863173 1.345879 1.535209 1.699135 1.377249 1.625188 1.558229 1.853439 1.621258 1.833254 1.862798 1.633476 1.656055 1.731199 1.930669 1.681779 1.687422 1.767069 2.002846 1.768887 1.821725 1.915369 1.818497 1.953095 1.862160 1.874521 1.833406 2.455027 1.911554 2.197264 1.824507 1.963463 2.052272 1.932451 1.895926 2.328490 2.025245 1.863350 2.169219 2.042127 1.952707 2.222771 1.868492 2.158812 2.032880 2.179059 2.128538 2.614833 1.995837 3.384106 2.874701 1.905950 2.544226 1.917481 2.360435 1.883697 2.134620 2.347504 2.964644 2.434481 2.483408 2.605185 2.648479 2.505791 2.621182 2.688788 2.773645 2.718261 2.720757 2.694317 2.699902 2.818134 2.904829 2.920716 2.818648 2.852063 2.888572 2.740561 2.930720 2.847648 2.915504 2.871714 2.989186 2.869868 3.011045 2.810458 2.812396 2.776265 2.866760 2.556430 2.850327 2.881229 2.898988 2.675998 2.714867 2.784009 2.688669 2.786394 2.737971 2.657703 2.692093 2.734118 2.735610 2.619663 2.701991 2.809783 2.720952 2.885152 2.762279 2.791204 2.826875 2.789500 2.782453 2.742619 3.045173 2.989404 2.947034 2.964525 4.066751 4.136532 4.807437 5.407214 5.371672 57.408803 57.408990 57.409131 57.391877 57.405196 57.405656 57.406400 57.409600 57.407113 57.407688 57.400330 57.386042 57.387599 57.392806 57.382880 57.395442 57.390367 57.398206 57.381319 57.382301 80.073064 80.070110 105.848980 105.841521 105.841406 1.105849617134D+03 PT30830.300S Sat Nov 4 20:34:22 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85951 0.94129 0.91040 0.98747 1.13768 1.33451 0.21308 0.41176 0.51782 1.13227 0.85940 0.93935 0.90182 1.17374 1.09140 1.19107 0.33714 0.27108 0.38411 1.13228 0.85938 0.94344 0.89235 0.97127 1.17680 1.30253 0.13101 0.38188 0.47013 1.15952 0.83075 0.83712 0.78713 0.92282 1.14022 0.91227 0.11667 0.34864 0.06234 1.15946 0.83069 0.83023 0.83846 0.92705 1.15893 0.90882 0.09544 0.36700 0.07991 1.17435 0.81415 0.73240 0.63152 0.85947 0.90230 0.86185 0.09767 0.16204 0.13587 1.17434 0.81413 0.73146 0.63831 0.88947 0.91910 0.81825 0.10750 0.16386 0.10757 1.17435 0.81411 0.73111 0.64608 0.88956 0.91596 0.81672 0.12849 0.16163 0.11447 1.17435 0.81412 0.73111 0.64699 0.85599 0.90131 0.86564 0.10404 0.15548 0.14871 1.17434 0.81411 0.73287 0.63961 0.81683 0.86940 0.94261 0.05425 0.14605 0.18865 1.17444 0.81396 0.74536 0.56353 0.79517 0.81815 0.93424 0.03825 0.05650 0.18657 1.17436 0.81398 0.75854 0.35854 0.86699 0.89005 0.82455 -0.16639 -0.09581 0.19289 1.17440 0.81407 0.74943 0.62492 0.85100 0.88568 0.86140 0.14276 0.14281 0.09572 1.17440 0.81394 0.75341 0.55537 0.91416 0.93837 0.76352 0.02975 0.21941 0.22998 1.17434 0.81404 0.75267 0.50219 0.94144 0.91817 0.77580 0.14348 0.04180 0.23993 1.17427 0.81412 0.74573 0.51056 0.94390 0.90102 0.81571 0.13552 0.03757 0.27885 1.17432 0.81406 0.74849 0.55107 0.90709 0.93976 0.79508 0.02614 0.18292 0.23981 1.17444 0.81401 0.77887 0.29888 0.83313 0.89417 0.82149 -0.09294 -0.03049 0.18143 1.17443 0.81402 0.78090 0.25780 0.84411 0.78145 0.92745 0.04893 0.02010 -0.03861 1.17428 0.81417 0.74775 0.50535 0.87176 0.89503 0.89392 0.22253 0.09704 0.14851 1.17432 0.81410 0.75053 0.53405 0.84094 0.89308 0.90848 0.16631 0.12404 0.19860 1.17439 0.81410 0.75525 0.52041 0.82998 0.87602 0.91088 0.11431 0.08318 0.14053 1.17440 0.81415 0.75783 0.50033 0.83833 0.87844 0.90064 0.19681 0.06005 0.07401 1.17432 0.81428 0.75143 0.67960 0.73263 0.95606 0.96414 0.08490 0.20325 0.18039 1.17436 0.81418 0.75246 0.51469 0.84616 0.89732 0.88817 0.16690 0.18114 0.02857 0.51205 0.28994 0.51443 0.28038 0.51160 0.28815 0.51505 0.28163 0.51344 0.29535 0.51269 0.27034 0.51254 0.26931 0.51335 0.29341 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AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000200790 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10861.inp" -scrdir="/scratch/" chk=000200790-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000079 0.091330 0.024206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.418951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.9494226936 302 704 302 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,20,21,14,15,16,17,6,7,8,9,10,13,12,11,18,19,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,19.3,20.3/rA:51OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s5;s2s11;s12;s12;s14;s15;s3s16s17;s2;s19;s19;s20;s21;s3;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s15;s1;s16;s17;s20;s21;s22;s23;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117237 0.0634841 0.0581988 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= 20503 NPrTT= 103888 LenC2= 15323 LenP2D= 46615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.44D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 275 275 275 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1111.03954200845 -1111.14846076822 -0.108918759770 -1111.35915870013 -0.210697931907 -1111.37307874353 -0.013920043403 -1111.38886210911 -0.015783365581 -1111.39054536582 -0.001683256709 -1111.39058143019 -0.000036064370 -1111.39059429895 -0.000012868759 -1111.39075757208 -0.000163273126 -1111.39076226206 -0.000004689988 -1111.39076035094 0.000001911122 -1111.39076308457 -0.000002733624 -1111.39076313384 -0.000000049277 -1111.39076313494 -0.000000001092 -1111.39076313519 -0.000000000250 -1111.39076313521 -0.000000000023 -1111.39076314 16 1.105848543037e+03 -6.639429405244e+03 2.397240676378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.81D+02 1.31D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.56D+02 2.18D+00. 153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.47D-01 7.38D-02. 153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.42D-04 1.61D-03. 88 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.11D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.91D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.45D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 709 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.951 9.479 211.586 -21.141 0.974 195.145 493.962 15.835 374.396 -51.460 7.521 385.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5781.900S Sat Nov 4 21:10:00 2017 -18.79657 -18.78134 -18.75667 -14.00781 -13.99994 -9.96741 -9.95587 -9.95283 -9.94938 -9.94437 -9.93434 -9.92933 -9.92867 -9.92692 -9.92609 -9.92597 -9.91068 -9.90971 -9.90865 -9.90545 -9.90299 -9.90088 -9.89818 -9.89676 -9.89547 -0.97224 -0.95587 -0.92549 -0.87191 -0.83693 -0.77534 -0.76181 -0.71415 -0.70223 -0.68698 -0.67916 -0.67309 -0.66730 -0.64273 -0.62163 -0.59674 -0.59082 -0.55596 -0.54327 -0.53990 -0.53297 -0.52381 -0.49829 -0.48842 -0.48338 -0.46808 -0.45299 -0.44169 -0.43657 -0.43066 -0.42262 -0.41627 -0.41136 -0.40483 -0.40386 -0.40128 -0.39496 -0.39182 -0.39116 -0.37865 -0.37580 -0.37144 -0.36343 -0.35249 -0.34778 -0.34497 -0.33598 -0.32765 -0.32668 -0.32478 -0.31633 -0.31543 -0.31084 -0.30679 -0.29725 -0.28792 -0.28083 -0.27879 -0.27494 -0.27078 -0.22906 -0.22035 -0.21995 -0.21218 -0.19738 -0.17650 -0.15150 -0.04046 -0.03225 -0.02822 -0.00899 0.02892 0.05081 0.07246 0.07289 0.07759 0.09141 0.09333 0.09450 0.09500 0.09994 0.10090 0.10545 0.10946 0.11322 0.12041 0.12466 0.13128 0.13239 0.13427 0.14045 0.14140 0.14799 0.15258 0.15614 0.15742 0.16127 0.16292 0.17184 0.17335 0.17479 0.17915 0.18209 0.18406 0.18671 0.19273 0.19396 0.20115 0.20662 0.21332 0.21667 0.22447 0.22489 0.23055 0.23695 0.24034 0.24239 0.25633 0.26528 0.26800 0.27436 0.27980 0.28338 0.29237 0.29805 0.30222 0.30270 0.30614 0.31238 0.31467 0.32127 0.32593 0.33240 0.33266 0.34444 0.34902 0.35246 0.35502 0.36003 0.36226 0.36289 0.36793 0.37731 0.37858 0.38200 0.38753 0.38943 0.39784 0.40033 0.40382 0.40567 0.40922 0.41050 0.41846 0.42413 0.42739 0.43558 0.43664 0.44177 0.45090 0.45212 0.45995 0.46645 0.47548 0.48126 0.48579 0.49089 0.49608 0.50362 0.51176 0.51559 0.53220 0.54306 0.58799 0.59820 0.60222 0.60987 0.61541 0.61994 0.63273 0.64021 0.64219 0.65458 0.65957 0.66526 0.68816 0.69835 0.71119 0.72344 0.77077 0.78602 0.79365 0.79701 0.81613 0.82367 0.83361 0.85792 0.86527 0.87547 0.88104 0.88818 0.89957 0.90869 0.91727 0.92388 0.93845 0.94168 0.94570 0.96091 0.96658 0.97127 0.98050 0.98849 1.00582 1.01460 1.01661 1.04048 1.04476 1.04685 1.05082 1.05679 1.06663 1.09047 1.09565 1.11093 1.11261 1.11652 1.12433 1.15065 1.15734 1.16495 1.17278 1.17575 1.18946 1.20249 1.23848 1.25503 1.28637 1.29130 1.30797 1.30883 1.33656 1.35982 1.39427 1.48238 1.48945 1.52551 1.55441 1.58524 1.70988 1.79442 1.79899 22.27628 22.30058 22.47908 22.51864 22.52248 22.52758 22.55164 22.55467 22.57511 22.58435 22.59348 22.62758 22.62984 22.64361 22.65180 22.66966 22.67544 22.72398 22.76778 22.78819 31.53277 31.57913 41.51579 41.56108 41.56855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.456224 -0.306502 -0.270606 -0.105045 -0.175424 -0.362061 -0.374228 -0.384503 -0.408361 -0.373075 -0.117754 0.469816 -0.310101 -0.388743 -0.351261 -0.358572 -0.375645 0.318438 0.384484 -0.347773 -0.388100 -0.221097 -0.196254 -0.537393 -0.256108 0.191750 0.209142 0.195579 0.207980 0.209123 0.206174 0.220267 0.202300 0.213681 0.223075 0.210313 0.212952 0.240292 0.217653 0.239843 0.359453 0.235151 0.244260 0.250183 0.247103 0.224264 0.227938 0.241839 0.216060 0.217128 0.228589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.096772 -0.306502 -0.270606 -0.105045 -0.175424 0.038831 0.029332 0.030794 0.014206 0.063682 0.092559 0.469816 0.143143 -0.171090 -0.111418 -0.123421 -0.131385 0.318438 0.384484 -0.097591 -0.140997 0.003168 0.031684 0.137634 -0.027520 0.00000 -2.43810585e-01 -2.03745462e-01 7.60749177e-01 3.34951060e+02 9.47938783e+00 2.11585673e+02 -2.11409762e+01 9.74198386e-01 1.95144635e+02 -0.0009 -0.0006 0.0005 3.3026 5.3195 9.8103 15.0889 17.8413 26.5167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3983 17.6686 26.3760 34.9461 51.9365 55.9144 64.1126 84.4479 97.2163 114.3239 139.6897 149.6617 177.6377 207.0467 222.1436 231.7136 234.1122 245.1073 258.1304 276.6921 321.1125 348.9041 364.5004 386.0378 402.8252 411.3980 414.5822 423.8217 434.0308 457.3412 475.3824 477.9534 501.2321 502.4987 528.8639 536.1331 593.2916 604.6541 611.9219 634.9155 678.2736 691.3715 716.7610 757.3852 772.4726 780.9321 792.7693 797.8448 814.7414 822.8714 845.4967 856.5757 889.0158 906.2249 914.1840 921.7803 938.6869 953.1886 961.2732 975.9007 982.3584 986.0261 986.7061 998.4460 1005.2959 1024.1548 1041.3232 1050.3463 1061.3351 1072.3452 1085.1630 1087.0738 1110.3298 1112.8342 1121.2306 1143.5515 1146.4024 1158.7500 1167.5959 1168.3484 1181.9980 1185.2816 1199.0581 1209.0353 1217.6388 1229.0914 1235.5153 1240.5950 1254.8671 1283.9480 1299.0670 1311.2644 1313.2802 1316.8153 1326.3009 1342.3769 1349.1761 1352.4972 1364.6761 1373.0166 1380.0971 1387.1674 1394.1460 1403.8059 1427.9355 1438.1208 1444.7225 1452.5379 1456.6420 1459.9082 1462.1587 1464.5688 1467.6288 1474.8531 1475.4572 1481.8953 1508.9746 1576.1300 1594.1785 1612.3558 1632.7666 2864.2352 2871.0453 2893.0662 2905.3291 2908.8949 2949.8897 2960.7028 2972.7793 3032.9820 3033.6345 3038.3126 3042.6142 3049.9710 3055.2082 3082.8664 3118.5593 3129.2779 3136.3833 3137.8085 3148.8342 3155.9218 3161.7160 3164.7231 3171.0290 3173.6172 3546.6536 5.5916 3.4111 3.6258 5.0917 4.0818 3.5882 5.0817 4.1473 4.4135 3.7743 3.9467 3.8715 3.5775 5.0022 2.6924 2.7332 2.1866 2.3917 2.3175 2.4018 2.3350 4.5794 3.2080 3.8000 2.8814 2.9421 3.0814 2.7842 1.2317 3.3307 2.6098 3.1761 3.2632 2.9532 2.4940 4.8788 5.1627 2.8343 6.2914 6.5763 3.0065 2.0996 3.6625 1.6275 4.2658 3.4349 5.4096 1.4537 1.6589 1.2635 1.5942 2.3369 1.4606 1.9051 1.6619 2.6447 1.3643 2.0818 1.3724 5.5623 1.3021 6.0468 5.2076 3.0088 2.8006 2.0562 2.0999 1.8086 2.1654 2.0673 1.5686 2.1934 2.4067 1.2598 1.4253 2.2334 2.3646 1.3717 1.1394 1.7026 1.1654 1.3091 1.2033 1.4714 3.2038 2.0444 1.7490 1.4522 1.2587 1.3438 1.3930 1.3025 1.3191 1.3247 1.3053 1.3788 1.4820 1.8931 1.5507 2.2630 1.9284 3.1611 1.8500 1.7156 3.0203 1.2453 2.3042 1.0859 1.0858 1.1611 1.0990 1.0506 1.1044 1.0740 1.0969 2.0433 2.4223 7.0137 6.4318 6.2826 6.4341 1.0710 1.0696 1.0694 1.0705 1.0689 1.0334 1.0799 1.0607 1.0908 1.1035 1.0908 1.0907 1.0890 1.1050 1.0890 1.0985 1.0848 1.0869 1.0890 1.0871 1.0927 1.0946 1.0954 1.0960 1.1003 1.0654 0.0006 0.0006 0.0015 0.0037 0.0065 0.0066 0.0123 0.0174 0.0246 0.0291 0.0454 0.0511 0.0665 0.1263 0.0783 0.0865 0.0706 0.0847 0.0910 0.1083 0.1419 0.3285 0.2511 0.3337 0.2755 0.2934 0.3120 0.2947 0.1367 0.4105 0.3475 0.4275 0.4830 0.4394 0.4110 0.8262 1.0707 0.6105 1.3880 1.5619 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