Gaussian 09 GINC-KIMIK2029 CBGUSER 000155963 EM64L-G09RevD.01 30-Aug-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 288.2121999999998 0 1 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20020.inp" -scrdir="/scratch/" chk=000155963.chk nprocshared=4 mem=7GB #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 000155963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 10 46 23 55 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 13 37 38 15 39 40 14 41 42 43 44 45 16 47 17 48 18 49 19 50 20 51 21 52 22 53 23 54 1.4341 0.9726 1.3533 0.981 1.2193 1.5307 1.5315 1.0967 1.0969 1.5303 1.0966 1.0966 1.5301 1.0964 1.0962 1.5315 1.097 1.097 1.5368 1.0965 1.0979 1.5304 1.0971 1.0971 1.5355 1.0959 1.5294 1.0967 1.0966 1.4985 1.0985 1.0983 1.5205 1.0961 1.0963 1.0947 1.0944 1.0948 1.3413 1.0877 1.446 1.0872 1.3419 1.0876 1.4473 1.0888 1.3422 1.0889 1.4471 1.0876 1.3399 1.0872 1.4757 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 23 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 1 1 1 8 8 12 9 9 9 13 13 37 10 10 10 15 15 39 11 11 11 14 14 41 13 13 13 43 43 44 12 12 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 46 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 8 12 36 12 36 36 13 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 16 47 47 17 48 48 18 49 49 19 50 50 20 51 51 21 52 52 22 53 53 23 54 54 3 22 22 107.9573 112.0012 111.2752 109.3987 109.7263 109.7066 109.4497 107.1946 111.2375 109.7655 109.5957 109.5353 109.4337 107.1836 111.2061 109.899 108.9717 109.5158 110.008 107.1516 113.3951 109.2769 109.2134 109.0882 108.8869 106.7668 114.1792 109.0999 108.2341 109.4687 108.6627 106.9434 113.4279 109.1469 108.8167 109.1767 109.3044 106.752 107.7057 105.9368 107.3786 115.3333 109.919 110.1778 111.2073 109.5597 109.4314 109.5334 109.8537 107.1667 115.1789 109.1483 108.7067 110.6271 107.9239 104.7123 111.4859 109.8805 109.8505 109.1981 109.0836 107.2411 110.9898 110.2662 111.0058 108.0861 108.3066 108.0803 123.5154 116.4426 120.0418 123.1214 119.5256 117.3508 122.9338 117.2441 119.8163 125.0956 119.2021 115.6981 125.1175 115.6853 119.1941 122.9475 119.7968 117.2514 122.6822 116.8672 120.4505 119.6818 121.9236 118.3946 124.8713 108.7102 126.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 1 8 8 8 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 1 1 1 2 2 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 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 23 23 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 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 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 12 36 3 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 1 12 36 1 12 36 1 12 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 16 47 16 47 16 47 43 44 45 43 44 45 43 44 45 17 48 17 48 18 49 18 49 19 50 19 50 20 51 20 51 21 52 21 52 22 53 22 53 23 54 23 54 2 3 2 3 -59.8678 64.0689 -178.2047 -0.0283 -179.973 -178.6638 59.9461 -57.5155 59.953 -61.437 -178.8987 -57.3832 -178.7733 63.7651 -177.9409 60.6242 -56.5102 -56.7377 -178.1726 64.693 60.617 -60.818 -177.9523 178.6887 -59.3875 57.0693 -59.7869 62.1369 178.5938 57.4456 179.3694 -64.1738 175.9326 -61.2407 54.786 -62.409 60.4178 176.4445 55.1092 177.936 -66.0373 -178.9861 -57.0207 59.1243 58.985 -179.0497 -62.9047 -57.1842 64.7811 -179.0738 -57.727 -175.7635 58.9637 179.647 61.6106 -63.6622 63.1819 -54.8546 179.8726 -177.0422 -55.8126 61.4123 61.0091 -177.7614 -60.5365 -55.4248 65.8048 -176.9703 175.0683 -59.8108 53.8555 -65.9114 59.2096 172.8758 59.2275 -175.6515 -61.9853 -178.6838 60.1095 -57.6418 60.0713 -61.1355 -178.8867 -57.3849 -178.5917 63.6571 117.3663 -62.448 -6.9831 173.2027 -120.9969 59.1889 -60.2129 -179.9562 60.2974 61.3905 -58.3528 -178.0992 178.2987 58.5553 -61.1911 -179.348 0.1091 0.4599 179.9169 -179.9986 -0.8764 0.5332 179.6555 178.4272 -0.7903 -0.6734 -179.8909 179.9972 -0.6598 -0.7608 178.5821 178.6192 -0.6074 -0.7025 -179.9291 179.9995 0.0569 -0.7555 179.302 -179.9784 0.0269 -0.0378 179.9675 179.9481 0.0045 -0.0569 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 12855 LenP2D= 38572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.18D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00329 0.00343 0.00351 0.00359 0.00363 0.00375 0.00376 0.00456 0.00495 0.00788 0.01001 0.01087 0.01464 0.01466 0.01483 0.01684 0.02030 0.02167 0.02168 0.02169 0.02173 0.02186 0.02299 0.02310 0.02853 0.02857 0.02873 0.02877 0.03444 0.03451 0.03453 0.03461 0.03463 0.03475 0.03542 0.03594 0.04024 0.04175 0.04769 0.04780 0.04806 0.04807 0.04811 0.04813 0.04815 0.04868 0.05223 0.05540 0.05577 0.05622 0.05815 0.07714 0.08378 0.08422 0.08436 0.08446 0.08459 0.08460 0.08464 0.08558 0.09342 0.12224 0.12266 0.12274 0.12283 0.12296 0.12299 0.12308 0.12422 0.12793 0.14283 0.15864 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16054 0.16306 0.17114 0.20882 0.21254 0.21769 0.21900 0.21909 0.21911 0.21911 0.21935 0.21952 0.21959 0.21997 0.22000 0.22000 0.22007 0.22019 0.22492 0.22857 0.23613 0.24633 0.25287 0.28560 0.29035 0.29310 0.29312 0.29392 0.29394 0.29434 0.29734 0.30194 0.30901 0.32627 0.33230 0.33857 0.33893 0.33951 0.34004 0.34010 0.34013 0.34026 0.34032 0.34047 0.34050 0.34056 0.34057 0.34061 0.34079 0.34093 0.34110 0.34119 0.34170 0.34264 0.34271 0.34305 0.34632 0.34943 0.34991 0.35081 0.35092 0.35120 0.35141 0.35345 0.35973 0.37722 0.38620 0.38776 0.41909 0.50482 0.51284 0.52755 0.56530 0.56774 0.57081 0.58058 0.91781 RFO step: Lambda=-1.33506449D-08. 1 2 0.00087768 0.00000013 0.00000007 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 R54 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 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 2.79502 1.87476 2.66917 1.88037 2.38151 2.92040 2.91922 2.09863 2.09858 2.91991 2.09778 2.09800 2.91821 2.09767 2.09365 2.92066 2.09825 2.09823 2.91282 2.09463 2.10308 2.92016 2.09821 2.09819 2.94711 2.09024 2.92153 2.09830 2.09827 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0.93523 -1.09825 1.02702 3.05816 0.92264 3.04791 -1.20414 3.14087 -1.01185 1.00943 1.00943 3.13989 -1.12202 -1.01149 1.11897 3.14025 -1.11268 2.99942 0.86634 3.03614 0.86505 -1.26803 1.02471 -1.14638 3.00373 3.13829 -1.01418 1.00813 1.00761 3.13832 -1.12256 -1.01330 1.11741 3.13972 2.88814 -1.23818 0.77959 -1.21035 0.94653 2.96429 0.93100 3.08787 -1.17755 -3.14023 1.01085 -1.00851 1.01111 -1.12100 -3.14035 -1.00874 -3.14085 1.12298 2.09767 -1.03689 -0.05065 3.09798 -2.11478 1.03385 -1.04288 -3.14135 1.04352 1.08517 -1.01329 -3.11161 3.11253 1.01407 -1.08425 -3.13762 0.00709 -0.00321 3.14150 -3.13917 0.00332 -0.00065 -3.14134 -3.13730 0.00332 0.00337 -3.13920 3.13822 -0.00176 -0.00241 3.14080 -3.13880 0.00196 0.00115 -3.14127 3.14055 -0.00056 -0.00023 -3.14133 -3.14137 0.00061 -0.00026 -3.14147 -3.14103 0.00037 0.00020 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.003263 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.320145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 10 46 23 55 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 13 37 38 15 39 40 14 41 42 43 44 45 16 47 17 48 18 49 19 50 20 51 21 52 22 53 23 54 1.4791 0.9921 1.4125 0.995 1.2602 1.5454 1.5448 1.1105 1.1105 1.5451 1.1101 1.1102 1.5442 1.11 1.1079 1.5455 1.1103 1.1103 1.5414 1.1084 1.1129 1.5453 1.1103 1.1103 1.5595 1.1061 1.546 1.1104 1.1104 1.5067 1.1091 1.1091 1.544 1.1093 1.1093 1.1065 1.1056 1.1065 1.3728 1.1024 1.45 1.1008 1.3832 1.1012 1.4418 1.1005 1.3855 1.1012 1.4419 1.1 1.378 1.1004 1.4671 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 23 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 1 1 1 8 8 12 9 9 9 13 13 37 10 10 10 15 15 39 11 11 11 14 14 41 13 13 13 43 43 44 12 12 16 15 15 17 16 16 18 17 17 19 18 18 20 19 19 21 20 20 22 21 21 23 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 46 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 8 12 36 12 36 36 13 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 43 44 45 44 45 45 16 47 47 17 48 48 18 49 49 19 50 50 20 51 51 21 52 52 22 53 53 23 54 54 3 22 22 108.2301 108.344 113.1623 109.2214 109.194 109.3094 109.5169 106.1993 113.3281 109.2819 109.2365 109.3072 109.2373 106.2023 112.9942 109.2159 109.8189 109.0216 109.2578 106.3097 113.346 109.2767 109.2712 109.264 109.2239 106.2111 113.422 109.6654 109.8111 108.7376 108.7145 106.2311 113.3463 109.2586 109.2812 109.235 109.2664 106.2049 111.3507 109.9225 102.9089 113.1434 109.932 109.078 113.3459 109.3255 109.3217 109.2085 109.1865 106.2043 113.3261 109.4286 106.1772 110.3163 109.9631 107.3886 112.9936 109.1464 109.141 109.5589 109.5442 106.2306 110.9644 111.5643 110.961 107.8042 107.5766 107.7995 125.4402 116.1155 118.4431 123.9508 118.9034 117.1456 124.4619 117.0143 118.5238 123.709 118.8419 117.4491 124.5719 117.1454 118.2826 123.1001 119.0571 117.8428 124.6681 118.0625 117.2693 120.8925 122.0251 117.0824 121.3115 111.0683 127.6202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 1 8 8 8 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 1 1 1 2 2 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 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 23 23 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 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 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 12 36 3 22 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 1 12 36 1 12 36 1 12 36 13 37 38 13 37 38 13 37 38 15 39 40 15 39 40 15 39 40 14 41 42 14 41 42 14 41 42 16 47 16 47 16 47 43 44 45 43 44 45 43 44 45 17 48 17 48 18 49 18 49 19 50 19 50 20 51 20 51 21 52 21 52 22 53 22 53 23 54 23 54 2 3 2 -56.8781 69.317 -174.5953 -0.0289 179.9621 179.6015 57.4381 -58.3582 57.5922 -64.5712 179.6326 -58.1431 179.6935 63.8973 178.0614 56.5375 -59.6773 -59.9786 178.4974 62.2826 55.9863 -65.5376 178.2476 179.4636 -58.4201 57.403 -58.3871 63.7292 179.5523 57.4236 179.5399 -64.6369 175.4388 -62.7869 53.5876 -62.9277 58.8465 175.2211 52.864 174.6382 -68.9872 179.9658 -57.9683 57.8429 57.8424 179.9084 -64.2804 -57.9473 64.1187 179.9299 -63.7446 171.8556 49.6398 173.9646 49.5649 -72.6509 58.7161 -65.6836 172.1006 179.7964 -58.1233 57.7472 57.7173 179.7977 -64.3319 -58.0725 64.0078 179.8783 165.4878 -70.9369 44.6756 -69.3382 54.2371 169.8497 53.3532 176.9285 -67.4589 -179.9304 57.9092 -57.7926 57.9241 -64.2363 -179.9381 -57.8058 -179.9662 64.332 120.1847 -59.4064 -2.9027 177.5062 -121.1666 59.2423 -59.753 -179.9853 59.7905 62.176 -58.0564 -178.2806 178.3356 58.1032 -62.121 -179.7662 0.4083 -0.1838 179.9907 -179.8646 0.1912 -0.0362 -179.9804 -179.7517 0.1892 0.1917 -179.8674 179.8043 -0.1019 -0.1374 179.9564 -179.8406 0.1112 0.0646 -179.9836 179.9388 -0.032 -0.0135 -179.9843 -179.9861 0.0348 -0.0151 -179.9942 -179.9694 0.0209 0.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2084946 0.0433849 0.0364089 -9.91813 -9.91631 -9.91484 -9.91303 -9.91138 -9.91109 -9.91013 -9.90737 -9.90291 -9.89012 -9.88158 -9.88137 -9.87911 -9.87894 -9.87738 -9.87713 -9.87646 -9.87083 -1.02872 -0.94541 -0.94355 -0.76982 -0.75431 -0.73779 -0.72990 -0.71996 -0.70143 -0.68844 -0.66424 -0.64505 -0.61862 -0.60478 -0.57389 -0.55329 -0.54113 -0.52250 -0.52078 -0.51214 -0.51161 -0.50884 -0.50162 -0.46429 -0.44472 -0.43470 -0.43242 -0.42774 -0.42245 -0.41209 -0.40479 -0.40201 -0.39179 -0.39014 -0.37982 -0.37778 -0.37478 -0.36107 -0.35899 -0.34951 -0.34837 -0.34310 -0.33463 -0.32910 -0.32707 -0.32430 -0.32318 -0.31630 -0.31323 -0.30133 -0.29829 -0.29645 -0.29159 -0.28638 -0.28151 -0.27668 -0.27492 -0.27248 -0.27103 -0.26380 -0.24957 -0.24545 -0.22769 -0.21858 -0.18997 -0.10385 -0.04679 0.00491 0.03185 0.04687 0.04748 0.04895 0.08376 0.08718 0.08865 0.09332 0.09415 0.10130 0.10439 0.11035 0.11511 0.11679 0.12471 0.13239 0.13486 0.13784 0.14315 0.14531 0.14918 0.15412 0.15698 0.15915 0.16635 0.17096 0.17374 0.17638 0.17779 0.18202 0.18577 0.18802 0.19116 0.19956 0.20026 0.20642 0.20886 0.20948 0.21169 0.22185 0.23031 0.23227 0.23671 0.24055 0.24377 0.25160 0.25409 0.25506 0.26073 0.26638 0.26948 0.27466 0.27642 0.28132 0.28419 0.28650 0.29295 0.29534 0.29769 0.30411 0.30796 0.30860 0.31380 0.31863 0.32098 0.32609 0.33016 0.33466 0.33987 0.34384 0.35010 0.35242 0.36065 0.36455 0.37165 0.37817 0.38389 0.38637 0.38822 0.39283 0.39921 0.40839 0.41749 0.42196 0.42744 0.42880 0.43537 0.43934 0.44886 0.45541 0.45846 0.46014 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.8320 -0.2823 -1.9933 2.7220 -165.9355 -151.5326 -136.4355 5.1575 8.4235 -0.3176 -14.6343 -0.2314 14.8657 5.1575 8.4235 -0.3176 -68.5742 59.0350 -5.5767 -133.6535 62.5073 -111.4057 -8.0080 -40.0988 -11.3282 49.3632 -30394.9899 -6629.8898 -401.8869 -1328.5547 894.1343 -470.4719 78.4492 25.5701 2.5164 -5961.7633 -5418.5295 -1064.7144 -193.6370 -2.3163 -9.6486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1869846 0.0441891 0.0362972 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= 248 248 248 248 248 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 102054 LenC2= 12770 LenP2D= 38222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.27D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1004.99507889705 -1005.21304504160 -0.217966144549 -1005.45140907875 -0.238364037152 -1002.31197971590 3.139429362851 -1005.13388271277 -2.821902996876 -1005.56788815408 -0.434005441308 -1005.58934359616 -0.021455442077 -1005.59899346184 -0.009649865684 -1005.59995919024 -0.000965728392 -1005.60002312324 -0.000063933007 -1005.60003223955 -0.000009116307 -1005.60004000518 -0.000007765628 -1005.60004293183 -0.000002926648 -1005.60004173095 0.000001200875 -1005.60004328405 -0.000001553094 -1005.60004331144 -0.000000027390 -1005.60004331297 -0.000000001536 -1005.60004331300 -0.000000000029 -1005.60004331303 -0.000000000025 -1005.60004331 19 1.001869326002e+03 -5.560514316685e+03 1.943757899289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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. 7.20762617e-01 -1.11072996e-01 -7.84220175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023229516 -0.026246397 0.011484376 -0.018132858 0.020669095 -0.028103659 -0.017095448 -0.001997981 0.055674975 0.004357503 -0.007203587 0.006592838 -0.003872449 0.007963765 -0.003752021 -0.004180467 0.000881327 -0.003616275 0.005209264 -0.000526342 0.002865797 -0.007091238 -0.001261324 0.005917427 -0.005352459 0.000295518 -0.002737815 -0.004364367 0.011745555 -0.004681724 0.003562201 -0.008717326 0.003646990 -0.013094955 0.001839154 0.005107819 -0.003595267 0.004576434 -0.001892819 0.005916030 0.003133392 0.000617513 0.019192887 -0.013177348 0.002099728 -0.015885195 0.014527734 -0.000969838 0.018012020 -0.017631500 0.008461274 -0.027128793 0.023915870 -0.013978923 0.027305541 -0.023937063 0.015000495 -0.023186508 0.018818923 -0.010446290 0.027319245 -0.020199317 0.003739193 -0.019805471 0.015398337 -0.003733454 0.036192217 -0.017146479 -0.036270588 -0.001470726 0.000946816 -0.007876093 -0.004565334 0.006230328 0.002345426 0.004810079 -0.005752891 -0.002643322 0.001333253 -0.001512896 0.007743139 0.001815027 -0.000490479 0.007848162 0.003442415 -0.005916157 -0.001375600 -0.001585817 0.001224433 -0.008028831 -0.005891583 0.005329550 0.002717556 -0.005609307 0.005385298 0.002089476 -0.003255939 0.000967454 -0.009194282 0.001601325 -0.001290791 0.007878268 0.005962112 -0.005148028 -0.002792449 0.003182791 -0.003757980 0.005026077 -0.001480056 0.001822656 -0.007802566 -0.004614349 0.005935409 0.003053246 -0.000152283 0.004616332 -0.007134761 0.004803904 -0.007613428 0.003706549 0.003937457 -0.006446013 -0.002773897 0.000926606 -0.003025707 0.007408436 -0.000966467 0.002275923 -0.006957079 0.007144029 0.004222291 0.000713876 -0.003893816 0.005448098 0.002845037 0.001089362 0.001515516 -0.016223979 -0.001389437 -0.000398054 0.008780705 0.000673164 0.001201629 -0.008398086 -0.000946007 -0.001053886 0.008546994 0.002057848 0.000401482 -0.008191292 -0.002175951 -0.000253759 0.008419008 0.001283092 0.001264811 -0.008178574 -0.003698473 0.000737159 0.007826725 -0.000757085 0.002095839 -0.005858596 -0.009120784 0.005318604 0.005455711 0.055674975 0.011061661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.62225163388 -1005.62241571844 -0.000164084563 -1005.62208974304 0.000325975406 -1005.62208677608 0.000002966956 -1005.62209171388 -0.000004937796 -1005.62209200790 -0.000000294019 -1005.62209261065 -0.000000602754 -1005.62209261715 -0.000000006504 -1005.62209261818 -0.000000001028 -1005.62209261824 -0.000000000056 -1005.62209261828 -0.000000000044 -1005.62209262 11 1.000324510613e+03 -5.516956138219e+03 1.922854948612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797807 -18.762329 -18.750855 -10.024702 -9.958186 -9.928171 -9.927969 -9.927375 -9.925800 -9.922940 -9.921874 -9.921842 -9.916755 -9.912117 -9.899245 -9.889731 -9.889010 -9.886247 -9.885968 -9.885290 -9.884207 -9.883646 -9.877675 -0.999381 -0.929875 -0.918858 -0.767058 -0.751697 -0.734603 -0.726935 -0.715387 -0.699212 -0.684567 -0.662357 -0.643620 -0.615402 -0.600448 -0.571177 -0.551684 -0.538844 -0.522683 -0.520485 -0.512368 -0.510915 -0.506897 -0.497622 -0.460433 -0.442079 -0.432546 -0.428444 -0.427618 -0.418118 -0.407951 -0.400344 -0.390413 -0.388380 -0.382648 -0.378530 -0.375877 -0.373377 -0.360902 -0.359289 -0.349728 -0.347384 -0.343046 -0.336639 -0.330113 -0.328763 -0.323859 -0.323326 -0.320573 -0.316138 -0.303367 -0.301014 -0.297117 -0.291466 -0.285109 -0.282358 -0.276124 -0.274145 -0.270752 -0.270143 -0.262787 -0.256425 -0.246659 -0.223985 -0.222799 -0.190932 -0.116940 -0.057905 -0.006286 0.021939 0.038459 0.040232 0.050947 0.077558 0.082925 0.084592 0.089100 0.091453 0.096459 0.100094 0.102811 0.109115 0.111659 0.114907 0.123107 0.128087 0.131902 0.137168 0.139182 0.142672 0.145836 0.147068 0.153073 0.156843 0.160409 0.163510 0.165370 0.168755 0.170061 0.176773 0.180180 0.180455 0.186517 0.187394 0.194254 0.198166 0.199644 0.204024 0.212939 0.220268 0.223425 0.228611 0.235147 0.236840 0.243458 0.247959 0.250881 0.255696 0.256595 0.259354 0.267572 0.274358 0.275627 0.279970 0.281790 0.285074 0.291946 0.294243 0.300280 0.304010 0.308787 0.309414 0.311281 0.318082 0.320226 0.323801 0.331083 0.335879 0.339447 0.346728 0.351727 0.353628 0.359087 0.364852 0.371963 0.376830 0.378733 0.384592 0.390299 0.395715 0.399537 0.406678 0.415983 0.417966 0.418407 0.423672 0.429485 0.437480 0.440816 0.446707 0.452425 0.455770 0.466433 0.470431 0.481303 0.490339 0.494095 0.496689 0.507268 0.512822 0.520116 0.523668 0.532522 0.542493 0.548939 0.551242 0.562486 0.581302 0.595670 0.606481 0.612829 0.637388 0.652815 0.654042 0.665919 0.683239 0.705555 0.753620 0.764371 0.779226 0.780898 0.797242 0.809219 0.826944 0.832473 0.840361 0.848103 0.857614 0.872624 0.878337 0.889635 0.911169 0.918249 0.920824 0.938551 0.952142 0.958940 0.971559 0.972539 0.979975 0.989488 0.994097 0.999845 1.012713 1.022026 1.029421 1.036176 1.043525 1.073328 1.085554 1.091129 1.111068 1.118949 1.131423 1.146010 1.154498 1.171888 1.178243 1.182157 1.186310 1.197700 1.208056 1.231539 1.253720 1.274513 1.290308 1.301817 1.303524 1.330929 1.348869 1.355122 1.367913 1.373850 1.385570 1.463702 1.552754 1.566846 1.681917 1.714829 22.293754 22.406223 22.437985 22.465208 22.483546 22.520494 22.540678 22.564972 22.593450 22.619421 22.635831 22.649283 22.666469 22.674611 22.681923 22.690506 22.693262 22.719946 22.742650 22.751039 41.464462 41.506256 41.546473 29.116427 29.118477 29.117594 15.957931 15.960607 15.955245 15.955245 15.955380 15.956164 15.955080 15.955022 15.955401 15.954588 15.956066 15.956932 15.957935 15.958060 15.958130 15.958941 15.958127 15.958209 15.958214 15.957726 2.502991 2.512167 2.845633 1.528729 1.530041 1.437437 1.432300 1.408646 1.500158 1.455106 1.539420 1.479679 1.580724 1.576706 1.597097 1.577711 1.504746 1.292058 1.094541 1.334199 1.186954 1.236306 1.483754 1.291706 1.210288 1.302560 1.181346 1.247698 1.034786 1.330296 1.686550 1.181227 1.340744 1.535452 1.279464 1.192723 1.246984 1.130988 1.198659 1.569553 1.230563 1.240320 1.371678 1.286335 1.430899 1.022428 1.273029 1.596622 1.221062 1.221768 1.332468 1.134295 1.181469 1.239854 1.117775 1.188469 1.166434 1.512862 1.111137 2.262370 1.575111 1.396668 2.157728 2.435042 1.366238 1.531817 1.678596 1.666333 1.289487 1.432491 1.676049 1.561777 1.147519 1.063687 0.981777 1.133575 0.948106 1.031528 1.095726 1.136156 1.200596 1.103867 1.304094 1.212657 1.149807 1.119835 1.231631 1.204408 1.531349 1.170800 1.426210 1.272988 1.521056 1.689719 1.478284 1.467855 1.096924 1.418277 1.154016 0.952234 1.025160 1.435528 1.272384 1.362464 1.108099 1.338136 1.484025 1.350120 1.329899 1.374508 1.432018 1.479628 1.643112 1.607581 1.475503 1.511651 1.424229 1.500889 1.475976 1.389905 1.243337 1.290569 1.248296 1.314253 1.322613 1.345049 1.320877 1.559412 1.111187 1.076617 1.571834 1.423429 1.413215 1.421862 1.411605 1.625919 1.651463 1.424737 1.502222 1.539491 1.738163 1.666234 1.761329 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57.413356 57.400202 57.414189 57.412505 57.407518 57.398204 57.391063 57.382574 57.393610 57.378918 57.374385 57.371410 57.395746 57.392698 57.388381 105.854899 105.849197 105.842283 1.000324510613D+03 PT4630.200S 2017-08-30T20:35:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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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 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13238 0.85944 0.94856 0.91079 1.20703 1.18387 1.03970 0.45183 0.44238 0.25407 1.13238 0.85936 0.95460 0.89421 1.10029 1.15620 1.18167 0.33801 0.40169 0.41661 1.13254 0.85918 0.97589 0.85263 1.19013 1.14022 1.04337 0.43168 0.42033 0.21848 1.17431 0.81421 0.72317 0.62031 0.88143 0.87698 0.89283 0.11272 0.11182 0.17549 1.17431 0.81421 0.72355 0.61908 0.87852 0.87938 0.89369 0.11766 0.11328 0.17207 1.17429 0.81422 0.72270 0.61962 0.87769 0.88631 0.89340 0.12096 0.09656 0.15575 1.17431 0.81421 0.72351 0.61860 0.88057 0.87725 0.89302 0.11618 0.11258 0.17120 1.17430 0.81417 0.72427 0.62238 0.89409 0.87657 0.89046 0.14355 0.12034 0.18395 1.17431 0.81422 0.72385 0.61793 0.87927 0.87866 0.89315 0.11747 0.10595 0.16838 1.17451 0.81405 0.74328 0.55217 0.79194 0.79770 0.93080 0.00466 0.05172 0.21673 1.17432 0.81423 0.72485 0.61179 0.87956 0.87711 0.89237 0.10641 0.10770 0.16494 1.17428 0.81412 0.72409 0.67554 0.86034 0.91071 0.90644 0.08620 0.19760 0.16258 1.17431 0.81428 0.72447 0.60707 0.87868 0.87471 0.89521 0.12710 0.09431 0.16660 1.17427 0.81436 0.72498 0.68412 0.91187 0.87981 0.90682 0.22205 0.16369 0.21442 1.17448 0.81406 0.75836 0.50480 0.84060 0.79953 0.92289 0.10127 0.14534 0.10782 1.17443 0.81406 0.75978 0.49054 0.85710 0.82373 0.92460 0.12357 0.15621 0.10507 1.17445 0.81403 0.76367 0.50504 0.84979 0.80981 0.92835 0.10934 0.15431 0.09239 1.17441 0.81406 0.75861 0.50482 0.85611 0.82328 0.92674 0.11060 0.15996 0.09816 1.17446 0.81401 0.76435 0.50829 0.84828 0.80825 0.93149 0.10502 0.14990 0.08947 1.17441 0.81407 0.75868 0.50852 0.85487 0.82346 0.92769 0.10890 0.15340 0.09183 1.17448 0.81401 0.76756 0.50222 0.83808 0.79418 0.95109 0.08618 0.12818 0.08032 1.17436 0.81413 0.75435 0.52513 0.85211 0.83308 0.93387 0.12921 0.17370 0.13950 1.17466 0.81398 0.80605 0.23859 0.81235 0.77880 0.84677 0.14360 0.15319 0.07781 0.51398 0.29379 0.51381 0.29464 0.51374 0.29054 0.51377 0.29216 0.51357 0.29393 0.51181 0.27088 0.51383 0.29455 0.51376 0.29426 0.51121 0.26627 0.51185 0.29371 0.51363 0.29651 0.51364 0.29624 0.51865 0.26336 0.51356 0.29889 0.51353 0.29871 0.51233 0.29247 0.50559 0.25372 0.51418 0.29090 0.51416 0.29080 0.51097 0.27955 0.51141 0.27325 0.51094 0.27929 0.49040 0.18577 0.51460 0.25641 0.51442 0.25393 0.51414 0.25970 0.51424 0.25681 0.51387 0.25777 0.51403 0.25508 0.50948 0.23234 0.51015 0.23687 0.47497 0.15101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.430050 -0.435034 -0.264429 -0.383273 -0.385758 -0.361500 -0.381443 -0.444094 -0.373187 -0.077563 -0.353274 -0.511895 -0.356748 -0.696380 -0.169147 -0.229098 -0.201171 -0.226754 -0.193520 -0.215815 -0.136299 -0.329448 0.154214 0.192231 0.191547 0.195723 0.194066 0.192502 0.217311 0.191622 0.191977 0.222522 0.194441 0.189865 0.190126 0.217993 0.187542 0.187755 0.195200 0.240686 0.194926 0.195042 0.209482 0.215335 0.209770 0.323834 0.228988 0.231647 0.226164 0.228944 0.228362 0.230883 0.258181 0.252976 0.374021 0.00000 1.14260970e+00 -5.29180850e-01 -9.44888177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9042 -1.3450 -2.4017 4.0015 -174.4877 -152.9872 -138.6157 10.7146 6.5946 2.9683 -19.1242 2.3764 16.7478 10.7146 6.5946 2.9683 40.9853 45.0823 -15.4229 -95.2287 -1.5305 -100.7103 -11.3625 -46.5261 -31.1764 52.2037 -30881.2283 -7292.1921 -454.2673 -626.1946 638.0208 -256.6606 92.1895 153.8964 -105.7977 -6145.9282 -5407.5052 -1211.8103 -100.5400 -42.1846 62.6327 0 -1005.6220926 5.129E-9 9.982E-6 -14.2183429,1.7667678,12.4515751,7.9660768,4.9029124,2.2068595 C01 [X(C20H32O3)] 1.1426097 -0.5291809 -0.9448882 @ -0.000022967 -0.000015437 0.000003948 0.000012029 -0.000015512 0.000018732 -0.000008575 0.000001615 0.000043340 0.000004693 -0.000002785 0.000006949 -0.000004607 0.000002916 -0.000005342 -0.000006894 0.000003463 -0.000010944 0.000002183 0.000000412 0.000000177 0.000012842 -0.000004319 0.000007772 -0.000002779 -0.000000150 -0.000001999 0.000021267 0.000017637 0.000004108 0.000004201 0.000000088 0.000000491 -0.000025617 -0.000002589 0.000009166 -0.000002851 0.000004717 -0.000007117 0.000001461 0.000001611 -0.000003154 0.000013563 -0.000013346 -0.000002562 -0.000010120 0.000010066 0.000008669 0.000016642 -0.000011702 0.000003649 -0.000014753 0.000014222 -0.000007075 0.000017079 -0.000014719 0.000010879 -0.000014979 0.000011412 -0.000002229 0.000015759 -0.000012687 -0.000006419 -0.000000067 -0.000003640 0.000009248 -0.000002577 0.000010316 -0.000079929 -0.000000744 0.000001701 -0.000001256 -0.000000639 -0.000001010 -0.000000775 -0.000000875 0.000000189 0.000002281 0.000001462 0.000001262 0.000000648 0.000000678 -0.000002721 0.000003809 0.000002024 0.000000919 0.000006742 0.000001275 0.000000463 -0.000000744 -0.000000662 -0.000000292 -0.000003223 -0.000005765 -0.000004325 0.000001319 0.000000829 0.000002141 0.000004041 -0.000001055 0.000001957 -0.000004585 -0.000000651 0.000002093 0.000000794 0.000002767 0.000009275 0.000009337 -0.000001747 0.000000158 -0.000004971 -0.000000343 0.000002260 -0.000004809 0.000004406 -0.000001338 0.000003991 0.000007921 0.000004654 0.000006932 -0.000000948 0.000000934 -0.000002628 0.000000456 0.000000519 -0.000003652 -0.000001773 0.000000024 -0.000004832 -0.000002701 0.000000956 -0.000006791 -0.000001664 0.000000165 -0.000006687 0.000012384 0.000005565 -0.000000469 -0.000003493 0.000001610 0.000003935 0.000000370 -0.000003746 0.000001574 -0.000002917 0.000000522 0.000001693 0.000001171 -0.000005521 0.000003846 -0.000002560 0.000001415 -0.000002624 0.000000428 -0.000004462 0.000000935 -0.000005340 0.000003568 -0.000000508 -0.000003747 -0.000000789 -0.000001671 -0.000003479 0.000000267 -0.000002012 288.2121999999998 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000155963 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8954.inp" -scrdir="/scratch/" chk=000155963-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 000155963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000042 0.065637 0.023154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.350686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.1545693163 294 680 294 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C20H32O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,13,11,9,7,18,5,17,19,4,16,20,6,15,21,8,12,22,10,23,1,2,3/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,18.3,20.3,23.1/rA:55OOO1CCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s11;s13;s12;s15;s16;s17;s18;s19;s20;s21;s2s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1869846 0.0441891 0.0362972 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= 102054 LenC2= 12770 LenP2D= 38222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.27D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1005.05989127517 -1005.25775959104 -0.197868315874 -1005.43099905477 -0.173239463728 -1002.30176555302 3.129233501753 -1005.17611502273 -2.874349469710 -1005.56472303365 -0.388608010921 -1005.59381348946 -0.029090455814 -1005.61969000358 -0.025876514112 -1005.62185418167 -0.002164178093 -1005.62240307686 -0.000548895192 -1005.62243999459 -0.000036917726 -1005.62244931237 -0.000009317781 -1005.62209941686 0.000349895511 -1005.62210190613 -0.000002489277 -1005.62210094277 0.000000963362 -1005.62210216422 -0.000001221451 -1005.62210220381 -0.000000039587 -1005.62210220490 -0.000000001090 -1005.62210220498 -0.000000000080 -1005.62210220501 -0.000000000032 -1005.62210220499 0.000000000017 -1005.62210220 21 1.000324449523e+03 -5.516955935613e+03 1.922854814569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523248 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= 490000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.36D+03 4.69D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 5.61D+02 4.53D+00. 165 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.49D+00 1.71D-01. 163 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.28D-03 3.05D-03. 72 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 9.79D-08 1.94D-05. 5 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 8.00D-12 5.09D-07. 1 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.53D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.30D-14 Solved reduced A of dimension 736 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.441 -187.952 327.854 -15.918 13.514 190.427 932.422 -551.945 686.039 -92.757 80.244 374.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4474.400S 2017-08-31T15:29:36.000+02:00 -18.79781 -18.76233 -18.75086 -10.02470 -9.95819 -9.92817 -9.92797 -9.92738 -9.92580 -9.92294 -9.92188 -9.92185 -9.91675 -9.91212 -9.89925 -9.88973 -9.88901 -9.88625 -9.88597 -9.88529 -9.88421 -9.88364 -9.87768 -0.99938 -0.92988 -0.91886 -0.76706 -0.75170 -0.73460 -0.72693 -0.71539 -0.69921 -0.68457 -0.66236 -0.64362 -0.61540 -0.60045 -0.57118 -0.55168 -0.53884 -0.52268 -0.52049 -0.51237 -0.51092 -0.50690 -0.49762 -0.46043 -0.44208 -0.43255 -0.42844 -0.42762 -0.41812 -0.40795 -0.40034 -0.39041 -0.38838 -0.38265 -0.37853 -0.37588 -0.37338 -0.36090 -0.35929 -0.34973 -0.34738 -0.34305 -0.33664 -0.33011 -0.32876 -0.32386 -0.32333 -0.32057 -0.31614 -0.30337 -0.30102 -0.29712 -0.29147 -0.28511 -0.28236 -0.27612 -0.27415 -0.27075 -0.27014 -0.26279 -0.25642 -0.24666 -0.22399 -0.22280 -0.19093 -0.11694 -0.05790 -0.00629 0.02194 0.03846 0.04023 0.05095 0.07755 0.08292 0.08459 0.08910 0.09145 0.09646 0.10009 0.10281 0.10911 0.11166 0.11490 0.12311 0.12809 0.13190 0.13717 0.13918 0.14267 0.14583 0.14707 0.15307 0.15684 0.16041 0.16351 0.16537 0.16875 0.17006 0.17677 0.18018 0.18045 0.18652 0.18739 0.19425 0.19817 0.19964 0.20402 0.21294 0.22027 0.22343 0.22861 0.23514 0.23684 0.24346 0.24796 0.25088 0.25569 0.25659 0.25935 0.26757 0.27434 0.27563 0.27997 0.28178 0.28507 0.29194 0.29424 0.30027 0.30401 0.30878 0.30941 0.31128 0.31808 0.32022 0.32380 0.33108 0.33588 0.33944 0.34673 0.35172 0.35363 0.35909 0.36485 0.37196 0.37683 0.37873 0.38459 0.39030 0.39571 0.39954 0.40668 0.41598 0.41797 0.41841 0.42367 0.42949 0.43748 0.44082 0.44671 0.45242 0.45577 0.46643 0.47043 0.48130 0.49034 0.49410 0.49669 0.50727 0.51282 0.52012 0.52367 0.53252 0.54250 0.54894 0.55124 0.56249 0.58130 0.59567 0.60648 0.61283 0.63739 0.65282 0.65404 0.66592 0.68324 0.70555 0.75362 0.76437 0.77923 0.78090 0.79724 0.80922 0.82695 0.83248 0.84036 0.84810 0.85761 0.87262 0.87834 0.88963 0.91117 0.91825 0.92082 0.93855 0.95214 0.95894 0.97156 0.97254 0.97997 0.98948 0.99409 0.99985 1.01271 1.02203 1.02942 1.03617 1.04352 1.07333 1.08555 1.09113 1.11106 1.11895 1.13142 1.14601 1.15450 1.17189 1.17824 1.18216 1.18631 1.19770 1.20806 1.23154 1.25372 1.27452 1.29031 1.30182 1.30352 1.33093 1.34887 1.35512 1.36790 1.37385 1.38557 1.46370 1.55275 1.56685 1.68191 1.71483 22.29375 22.40622 22.43798 22.46521 22.48355 22.52049 22.54068 22.56497 22.59345 22.61942 22.63583 22.64928 22.66647 22.67461 22.68192 22.69051 22.69326 22.71994 22.74265 22.75104 41.46446 41.50625 41.54647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.430038 -0.435033 -0.264428 -0.383277 -0.385757 -0.361503 -0.381445 -0.444097 -0.373189 -0.077609 -0.353276 -0.511867 -0.356710 -0.696424 -0.169126 -0.229113 -0.201166 -0.226737 -0.193517 -0.215799 -0.136306 -0.329430 0.154206 0.192234 0.191549 0.195725 0.194066 0.192498 0.217314 0.191622 0.191979 0.222528 0.194449 0.189864 0.190126 0.218006 0.187540 0.187757 0.195192 0.240682 0.194917 0.195033 0.209491 0.215344 0.209780 0.323836 0.228983 0.231649 0.226151 0.228932 0.228354 0.230872 0.258179 0.252970 0.374021 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 O O O C C C C C C C C C C C C C C C C C C C C -0.106203 -0.061013 -0.264428 0.000506 0.004033 0.048309 0.002157 -0.027121 0.006802 0.140398 0.022022 -0.075992 0.033240 -0.061811 0.059857 0.002535 0.024985 0.002195 0.034838 0.015072 0.121873 -0.076461 0.154206 0.00000 -1.14966206e+00 5.55358053e-01 -9.21081298e-01 4.79441358e+02 -1.87952038e+02 3.27854051e+02 -1.59177763e+01 1.35138367e+01 1.90427390e+02 -2.9343 -0.0007 0.0004 0.0014 2.6508 6.1723 16.6236 20.2205 29.8759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0331 20.1875 29.8569 30.3910 35.6989 37.3653 50.2944 60.8730 66.1727 82.7368 92.8760 107.9920 108.9657 115.5603 123.8294 141.0213 144.4373 154.6845 161.7400 189.8710 194.8676 216.1654 220.7255 232.0376 246.3128 270.4327 299.6959 306.8694 323.7522 336.7411 351.4464 367.7597 394.2058 429.5227 444.4236 459.3669 479.4652 494.1721 520.2982 569.8344 571.3388 577.9559 622.8827 687.7552 721.6650 726.0891 737.6292 762.5307 794.5640 810.0095 842.3558 858.6789 878.2624 887.2335 894.7938 911.5628 915.3779 919.9484 922.9131 954.9983 956.8748 979.0029 996.8002 1000.0425 1004.4143 1019.7377 1028.0691 1041.6249 1042.2120 1045.1431 1063.7067 1079.2404 1086.6579 1093.5976 1094.7795 1108.9607 1122.3022 1145.0651 1159.3849 1175.9737 1183.5220 1200.8809 1206.0037 1209.2361 1218.1698 1232.9939 1237.6412 1251.1368 1254.1455 1262.7222 1271.8797 1278.4081 1281.4535 1283.1821 1283.8943 1288.3066 1293.3633 1294.8778 1295.6797 1302.8289 1305.9813 1311.4864 1326.5268 1333.9277 1348.4010 1356.4446 1358.9527 1361.7519 1364.8861 1372.7370 1386.4610 1453.6420 1455.4588 1461.0597 1461.6335 1464.7279 1468.3376 1474.6226 1477.1244 1480.9217 1486.3880 1489.0700 1568.5270 1589.7683 1629.9724 1632.8453 1651.3478 2942.3625 2948.5730 2949.7557 2950.5007 2954.5608 2960.7559 2964.4980 2967.2814 2968.9879 2971.0901 2982.1115 2987.0300 2995.3808 3005.2375 3010.6110 3018.2360 3024.6814 3034.2945 3038.2571 3046.6761 3067.8167 3069.8568 3073.7248 3080.6081 3083.1339 3089.6261 3094.0147 3099.7453 3107.3776 3157.3255 3525.6065 3541.6097 5.5110 4.1843 5.3394 4.6198 4.2271 1.8297 3.9327 3.5317 2.8920 2.1277 3.6789 2.9015 3.1857 2.7051 2.0572 2.4829 2.2354 2.2880 4.0821 5.3919 3.6552 3.8083 3.0770 1.1131 2.4682 3.1285 2.1472 1.4379 2.8988 3.0609 3.8116 3.1945 2.7439 2.7675 3.1892 3.4724 3.8738 2.6949 3.0177 3.6568 3.2176 1.2083 4.2137 3.7284 1.0601 1.0742 1.1179 1.2249 1.5924 1.2999 1.6974 1.6577 1.5824 1.8896 1.8252 1.8141 1.5667 1.5342 5.7046 1.2035 1.3146 3.7614 1.2768 3.5029 2.1891 1.2752 1.1044 2.1685 3.2265 2.3177 1.6587 2.4696 2.2275 2.1170 2.3660 1.9700 2.4940 1.8751 1.5694 1.7802 1.8422 1.9533 1.4751 1.4425 1.3283 1.3552 1.3483 1.2979 1.2998 1.5609 1.3226 1.3133 1.4137 1.4815 1.0845 1.1362 1.1893 1.2166 1.1086 1.2907 1.3075 1.5314 1.4860 1.4340 1.4866 1.6719 1.6210 1.6321 1.2452 1.7406 1.2162 1.0858 1.0967 1.0722 1.0723 1.0660 1.0797 1.0798 1.0424 1.0844 1.0902 1.0950 5.4572 5.0788 6.0290 6.4377 5.6958 1.0641 1.0588 1.0587 1.0592 1.0594 1.0593 1.0583 1.0592 1.0605 1.0366 1.0961 1.0974 1.0996 1.0945 1.1000 1.0965 1.1039 1.0976 1.1014 1.1022 1.1007 1.0993 1.0922 1.0915 1.0919 1.0915 1.0902 1.0879 1.0880 1.0918 1.0640 1.0657 0.0003 0.0010 0.0028 0.0025 0.0032 0.0015 0.0059 0.0077 0.0075 0.0086 0.0187 0.0199 0.0223 0.0213 0.0186 0.0291 0.0275 0.0323 0.0629 0.1145 0.0818 0.1048 0.0883 0.0353 0.0882 0.1348 0.1136 0.0798 0.1790 0.2045 0.2774 0.2546 0.2512 0.3008 0.3711 0.4317 0.5247 0.3877 0.4813 0.6996 0.6188 0.2378 0.9632 1.0391 0.3253 0.3337 0.3584 0.4196 0.5923 0.5025 0.7096 0.7202 0.7192 0.8764 0.8610 0.8881 0.7734 0.7650 2.8628 0.6467 0.7092 2.1241 0.7475 2.0641 1.3012 0.7813 0.6878 1.3862 2.0649 1.4916 1.1057 1.6948 1.5497 1.4917 1.6707 1.4274 1.8508 1.4485 1.2429 1.4505 1.5203 1.6597 1.2641 1.2428 1.1614 1.2138 1.2168 1.1970 1.2045 1.4663 1.2605 1.2646 1.3678 1.4372 1.0533 1.1111 1.1721 1.2019 1.0965 1.2908 1.3139 1.5519 1.5407 1.5034 1.5925 1.8124 1.7638 1.7831 1.3668 1.9325 1.3775 1.3519 1.3688 1.3485 1.3497 1.3475 1.3716 1.3835 1.3401 1.4013 1.4191 1.4305 7.9105 7.5627 9.4375 10.1128 9.1513 5.4277 5.4234 5.4275 5.4326 5.4488 5.4710 5.4797 5.4949 5.5076 5.3914 5.7431 5.7691 5.8128 5.8241 5.8741 5.8854 5.9502 5.9540 5.9900 6.0280 6.1032 6.1041 6.0795 6.1028 6.1152 6.1388 6.1490 6.1587 6.1895 6.4124 7.7921 7.8757 0.0628 0.0898 0.7675 0.7108 0.2583 0.0109 0.3779 0.3815 1.2022 0.4042 0.4209 0.2887 0.0881 0.2619 0.2469 0.7437 0.1736 0.4410 0.2430 0.2441 0.9405 1.7530 1.1680 0.0004 1.5761 0.1348 21.6435 85.1896 53.0015 15.6230 29.2790 6.3149 1.9616 3.0469 9.1349 7.6563 18.5426 6.8026 11.8421 14.9192 4.8641 129.1115 7.2698 43.0341 15.2217 0.2230 3.1986 2.2526 9.9352 3.5810 7.7670 16.7767 2.8891 8.2451 9.6609 18.0637 1.2947 5.0294 28.1217 1.1090 4.5226 81.8829 18.3862 13.0970 70.8547 58.0614 192.9841 906.6802 6.2021 46.1560 18.1635 5.8073 28.0701 0.3386 6.9882 28.8928 35.5701 0.4977 8.0330 0.4250 2.1858 13.0494 17.2240 24.6011 29.9138 1.3446 31.9093 8.0769 4.1798 40.0133 6.1214 1.2961 0.8941 0.8117 0.0988 1.7479 1.1922 0.9826 0.1361 0.9237 1.4005 21.3032 38.7746 20.6312 4.6190 3.8029 3.4023 5.3069 110.8671 63.1391 11.1314 7.6022 13.0372 0.0349 0.1439 0.1253 0.1574 1.6319 12.3117 0.8753 1.6675 32.4517 21.4162 1032.3489 95.0022 175.7365 17.3537 10.3439 2.6560 0.0583 2.6625 0.1938 30.3674 34.0973 38.0070 194.6014 34.5743 0.5611 1.1669 1.4137 10.1359 4.0026 3.1729 2.8202 35.7234 40.8279 208.8127 96.5087 56.1148 14.8567 4.3696 2.0059 8.6694 8.5596 54.3177 35.3886 7.4595 76.2703 14.6695 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.00 -0.19 -0.12 -0.01 -0.14 -0.08 -0.01 0.06 0.04 -0.02 0.07 0.01 -0.02 0.02 0.05 -0.02 0.11 -0.01 -0.01 0.02 0.07 -0.01 0.12 -0.04 -0.01 0.00 0.08 0.00 0.16 -0.07 0.01 0.00 0.10 0.01 0.18 -0.09 0.01 0.22 -0.12 0.03 0.00 0.10 0.01 -0.01 0.09 0.01 -0.02 0.08 0.01 -0.04 0.05 0.01 -0.06 0.03 0.01 -0.08 0.00 0.01 -0.10 -0.02 0.00 -0.13 -0.06 0.00 -0.15 -0.09 -0.01 0.06 0.03 -0.02 0.07 0.06 -0.01 0.05 -0.01 -0.03 0.07 0.02 -0.02 0.02 0.06 -0.02 0.01 0.03 -0.02 0.10 -0.03 -0.01 0.13 0.01 0.00 0.03 0.09 -0.02 0.02 0.08 -0.01 0.12 -0.02 -0.01 0.10 -0.07 -0.02 -0.01 0.07 0.00 0.16 -0.08 0.00 0.18 -0.04 0.02 0.00 0.10 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