Gaussian 09 GINC-KIMIK2020 CBGUSER 000264880 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 356.28769999999975 0 1 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30950.inp" -scrdir="/scratch/" chk=000264880.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 000264880 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 4 5 9 6 12 7 13 8 10 8 11 30 31 32 33 34 35 36 37 38 39 14 15 16 40 17 41 18 42 19 43 20 21 22 23 24 44 25 45 26 46 27 47 28 48 28 49 29 50 29 51 52 53 1.2135 1.2137 1.4068 1.4068 1.492 1.4073 1.4956 1.4077 1.4956 1.4005 1.493 1.4005 1.4929 1.0873 1.0986 1.103 1.1031 1.1 1.0977 1.103 1.0978 1.1005 1.1027 1.4886 1.4885 1.3406 1.0894 1.3406 1.0894 1.4707 1.1008 1.4708 1.1007 1.4047 1.4068 1.4047 1.4067 1.3975 1.089 1.3961 1.0896 1.3975 1.0893 1.3961 1.0895 1.398 1.0891 1.3994 1.0893 1.3981 1.0891 1.3994 1.0892 1.0888 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 1 1 4 2 2 5 12 12 16 13 13 17 14 14 18 15 15 19 16 16 20 17 17 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 9 9 6 12 12 7 13 13 8 10 10 8 11 11 7 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 14 14 5 15 15 16 40 40 17 41 41 18 42 42 19 43 43 20 21 21 22 23 23 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 28 49 49 29 50 50 29 51 51 25 52 52 27 53 53 119.1895 120.2993 120.5032 120.4763 119.964 119.5497 120.4399 119.9731 119.5767 119.6332 120.1911 120.1716 119.649 120.2322 120.1149 120.5047 119.7503 119.7428 111.6122 112.4016 112.2567 107.4927 107.442 105.2562 111.8942 113.0283 110.7737 107.0964 106.9121 106.7938 113.0245 111.8343 110.8948 107.0169 106.7923 106.9338 122.7169 122.5101 114.7713 122.682 122.4722 114.8439 121.1651 115.9071 122.919 121.1582 115.9679 122.8739 124.4329 120.0872 115.4771 124.3492 120.1539 115.4943 121.431 119.1067 119.4605 121.3495 119.1589 119.4894 120.1316 119.993 119.8738 120.13 120.0029 119.8657 120.1155 119.9673 119.9147 120.1132 120.0143 119.8716 120.1899 119.8344 119.9757 120.1775 119.875 119.9474 120.1879 119.8291 119.983 120.1764 119.8791 119.9443 119.9076 120.0796 120.0127 119.9143 120.0752 120.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 12 12 3 3 6 6 3 3 13 13 3 3 7 7 4 4 10 10 4 4 4 8 8 8 5 5 11 11 5 5 5 8 8 8 1 1 4 4 2 2 5 5 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 18 18 44 44 18 18 45 45 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 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 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 14 14 14 14 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 12 6 12 7 13 7 13 31 32 33 31 32 33 8 10 8 10 1 14 1 14 8 11 8 11 2 15 2 15 7 30 7 30 34 35 36 34 35 36 6 30 6 30 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 19 43 19 43 20 21 20 21 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 27 47 27 47 28 48 28 48 28 49 28 49 29 50 29 50 29 51 29 51 25 52 25 52 24 52 24 52 27 53 27 53 26 53 26 53 -3.7251 177.4336 177.2946 -1.5467 3.7748 -177.3962 -177.247 1.582 88.3651 -150.7705 -32.3317 -90.6017 30.2627 148.7015 1.7278 -177.5368 -179.4261 1.3094 78.2346 -101.2996 -100.6175 79.8483 -1.8291 177.4548 179.3373 -1.3788 -76.2908 103.2141 102.5483 -77.9468 0.2639 -179.1923 179.5287 0.0724 -56.0957 -177.099 63.0981 124.6437 3.6404 -116.1625 -0.2134 179.2429 -179.4982 -0.0419 178.7278 57.8751 -61.3881 -1.9915 -122.8443 117.8926 5.2844 -173.6667 -175.1803 5.8687 -2.4519 177.4889 178.0421 -2.0171 -179.4523 -0.0828 -0.5763 178.7931 -179.9837 -0.5987 0.0797 179.4647 -34.5367 145.9529 146.0677 -33.4428 -35.9452 144.5925 144.6439 -34.8184 -179.7035 -0.1687 -0.1947 179.3401 -179.8914 -0.3099 0.5884 -179.8301 -179.7008 -0.2791 -0.2402 179.1815 -179.8879 -0.237 0.6397 -179.7095 -0.2337 179.7998 -179.7691 0.2644 -0.555 179.5938 179.8629 0.0117 -0.2291 179.768 -179.6512 0.3459 -0.5711 179.6134 179.7775 -0.038 0.2708 -179.8307 -179.7627 0.1358 0.1241 -179.7745 179.9752 0.0766 0.3016 -179.8376 -179.6955 0.1653 0.0993 -179.7616 179.9146 0.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18871 LenP2D= 56454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.86D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00042 0.00048 0.00398 0.00506 0.00789 0.00906 0.00962 0.01148 0.01541 0.01578 0.01745 0.01755 0.01772 0.01793 0.01904 0.01933 0.01966 0.02008 0.02019 0.02031 0.02056 0.02066 0.02073 0.02078 0.02089 0.02101 0.02102 0.02105 0.02108 0.02114 0.02116 0.02117 0.02119 0.02122 0.02125 0.02176 0.02224 0.02413 0.02486 0.02895 0.02948 0.04305 0.04481 0.06970 0.07089 0.07133 0.07151 0.07234 0.07567 0.14488 0.15659 0.15870 0.15893 0.15962 0.15988 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16017 0.16027 0.16042 0.16053 0.16109 0.16206 0.16291 0.16426 0.21773 0.21948 0.21997 0.22001 0.22003 0.22027 0.22060 0.22515 0.22742 0.23130 0.23473 0.23677 0.23964 0.24503 0.24654 0.24965 0.25018 0.25112 0.25706 0.26209 0.26332 0.26699 0.30857 0.31809 0.32581 0.32915 0.33192 0.33247 0.33355 0.33419 0.33457 0.33594 0.33601 0.33639 0.33672 0.33763 0.33916 0.33957 0.34019 0.34204 0.34478 0.34863 0.34879 0.34889 0.34902 0.34909 0.34910 0.34919 0.34931 0.34949 0.34957 0.34981 0.35099 0.35580 0.35712 0.35874 0.38118 0.41390 0.41493 0.41612 0.41688 0.42761 0.43442 0.44984 0.45011 0.45216 0.45330 0.45539 0.45881 0.45905 0.46009 0.46178 0.48079 0.49885 0.55870 0.57177 0.57503 0.83478 0.97547 RFO step: Lambda=-2.96435426D-08. 1 2 3 0.00261861 0.00000181 0.00000000 0.00000141 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.40646 2.40639 2.69897 2.69894 2.87471 2.69630 2.86055 2.69624 2.86055 2.67040 2.87527 2.67046 2.87526 2.07325 2.08241 2.08246 2.08657 2.09104 2.08518 2.08685 2.08518 2.09105 2.08685 2.81208 2.81214 2.59186 2.07195 2.59186 2.07196 2.77232 2.08017 2.77227 2.08018 2.69673 2.69426 2.69667 2.69424 2.65953 2.07011 2.66459 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0.00153 0.00148 0.00143 0.00142 -0.00003 0.00001 0.00000 0.00004 -0.00205 -0.00216 -0.00206 -0.00207 -0.00219 -0.00209 -0.00073 -0.00071 -0.00066 -0.00064 0.00021 0.00021 0.00019 0.00019 0.00007 0.00009 0.00005 0.00007 0.00007 0.00009 0.00007 0.00009 0.00056 0.00052 0.00054 0.00050 0.00023 0.00022 0.00021 0.00020 0.00006 0.00015 0.00010 0.00019 -0.00008 -0.00004 -0.00012 -0.00008 0.00002 0.00009 0.00004 0.00010 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 0.00001 -0.00011 -0.00008 0.00007 0.00005 0.00003 0.00001 0.00000 0.00002 -0.00006 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00007 -0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00003 -0.00001 2.40641 2.40641 2.69891 2.69887 2.87466 2.69623 2.86061 2.69624 2.86056 2.67042 2.87523 2.67045 2.87521 2.07324 2.08248 2.08236 2.08664 2.09104 2.08518 2.08687 2.08518 2.09104 2.08688 2.81207 2.81210 2.59186 2.07195 2.59186 2.07198 2.77233 2.08017 2.77227 2.08019 2.69672 2.69426 2.69666 2.69425 2.65953 2.07011 2.66459 2.07271 2.65956 2.07015 2.66458 2.07271 2.67855 2.07042 2.67262 2.06987 2.67853 2.07042 2.67261 2.06988 2.07031 2.07031 2.07679 2.10299 2.10327 2.10833 2.08499 2.08923 2.10833 2.08517 2.08903 2.06757 2.13553 2.07889 2.06758 2.13562 2.07879 2.13655 2.07322 2.07327 1.95239 1.95261 1.92167 1.89707 1.86796 1.86827 1.95650 1.92924 1.95351 1.87282 1.86408 1.88376 1.92918 1.95631 1.95373 1.87281 1.88375 1.86413 2.11188 2.12544 2.04531 2.11169 2.12537 2.04557 2.11622 2.03979 2.12665 2.11590 2.03989 2.12688 2.22808 2.01901 2.03610 2.22837 2.01874 2.03607 2.14922 2.07045 2.06352 2.14938 2.07035 2.06345 2.10697 2.09221 2.08400 2.11286 2.07668 2.09364 2.10698 2.09234 2.08385 2.11292 2.07665 2.09362 2.10014 2.09200 2.09105 2.09389 2.09349 2.09580 2.10019 2.09194 2.09106 2.09390 2.09346 2.09583 2.08899 2.09634 2.09786 2.08892 2.09637 2.09789 -0.04382 3.13608 3.11595 0.01266 0.04324 -3.13734 -3.11653 -0.01392 0.49871 2.63197 -1.57599 -2.62443 -0.49117 1.58405 0.00795 -3.08058 3.11115 0.02262 1.01370 -2.09239 -2.09002 1.08708 -0.00683 3.08173 -3.10935 -0.02079 -1.01476 2.09168 2.08828 -1.08846 0.03025 -3.09231 3.12054 -0.00202 -1.33189 2.86273 0.76229 1.86310 -0.22546 -2.32591 -0.03081 3.09175 -3.12113 0.00143 -2.86202 1.33278 -0.76149 0.22620 -1.86218 2.32674 0.03911 -3.06841 -3.13829 0.03738 -0.03988 3.06777 3.13716 -0.03839 -3.11269 0.02870 -0.00688 3.13450 3.11204 -0.02901 0.00610 -3.13495 0.01642 -3.12584 -3.12497 0.01596 -0.01752 3.12518 3.12352 -0.01695 -3.14049 0.00499 0.00177 -3.13594 3.14032 -0.00047 -0.00191 3.14048 3.14106 -0.00467 -0.00165 3.13581 -3.14085 0.00007 0.00180 -3.14047 -0.00046 -3.14020 3.13727 -0.00247 0.00073 -3.14149 3.14152 -0.00071 0.00041 3.14007 -3.13707 0.00260 -0.00071 3.14155 3.14156 0.00064 -0.00076 -3.14113 3.13898 -0.00139 0.00063 3.14099 -3.14034 0.00003 0.00072 3.14110 -3.13894 0.00143 -0.00057 -3.14095 3.14035 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.009626 0.002619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.483297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 4 5 9 6 12 7 13 8 10 8 11 30 31 32 33 34 35 36 37 38 39 14 15 16 40 17 41 18 42 19 43 20 21 22 23 24 44 25 45 26 46 27 47 28 48 28 49 29 50 29 51 52 53 1.2734 1.2734 1.4282 1.4282 1.5212 1.4268 1.5137 1.4268 1.5137 1.4131 1.5215 1.4131 1.5215 1.0971 1.102 1.102 1.1042 1.1065 1.1034 1.1043 1.1034 1.1065 1.1043 1.4881 1.4881 1.3716 1.0964 1.3716 1.0964 1.467 1.1008 1.467 1.1008 1.427 1.4257 1.427 1.4257 1.4074 1.0955 1.41 1.0968 1.4074 1.0955 1.41 1.0968 1.4174 1.0956 1.4143 1.0953 1.4174 1.0956 1.4143 1.0953 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 3 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 1 1 4 2 2 5 12 12 16 13 13 17 14 14 18 15 15 19 16 16 20 17 17 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 9 9 6 12 12 7 13 13 8 10 10 8 11 11 7 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 14 14 5 15 15 16 40 40 17 41 41 18 42 42 19 43 43 20 21 21 22 23 23 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 28 49 49 29 50 50 29 51 51 25 52 52 27 53 53 118.993 120.5125 120.486 120.7937 119.4711 119.6991 120.7996 119.4614 119.7014 118.4647 122.3651 119.1013 118.4603 122.3749 119.0963 122.4186 118.784 118.7886 111.8706 111.858 110.1081 108.6917 107.0395 107.0416 112.0988 110.5317 111.932 107.3059 106.8047 107.9317 110.5276 112.0867 111.9465 107.303 107.9319 106.8092 121.0037 121.7724 117.1914 120.9909 121.7706 117.2068 121.2477 116.8741 121.8483 121.2308 116.879 121.8606 127.6617 115.6788 116.6595 127.6769 115.6651 116.658 123.1428 118.6263 118.2309 123.1514 118.6213 118.2272 120.7199 119.8738 119.406 121.0586 118.9847 119.9567 120.7211 119.8816 119.3969 121.0616 118.9834 119.955 120.3292 119.8629 119.8079 119.9706 119.9489 120.0805 120.3318 119.8591 119.8089 119.9715 119.9466 120.0819 119.6908 120.1109 120.1983 119.6867 120.1132 120.2001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 12 12 3 3 6 6 3 3 13 13 3 3 7 7 4 4 10 10 4 4 4 8 8 8 5 5 11 11 5 5 5 8 8 8 1 1 4 4 2 2 5 5 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 21 21 16 16 20 20 17 17 23 23 17 17 22 22 18 18 44 44 18 18 45 45 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 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 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 14 14 14 14 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 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 6 12 6 12 7 13 7 13 31 32 33 31 32 33 8 10 8 10 1 14 1 14 8 11 8 11 2 15 2 15 7 30 7 30 34 35 36 34 35 36 6 30 6 30 37 38 39 37 38 39 16 40 16 40 17 41 17 41 18 42 18 42 19 43 19 43 20 21 20 21 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 27 47 27 47 28 48 28 48 28 49 28 49 29 50 29 50 29 51 29 51 25 52 25 52 24 52 24 52 27 53 27 53 26 53 26 -2.5102 179.6809 178.547 0.7381 2.4802 -179.7568 -178.5767 -0.8137 28.3701 150.5852 -90.525 -150.5568 -28.3417 90.5481 0.4536 -176.4994 178.2576 1.3046 58.0038 -119.9573 -119.8294 62.2095 -0.3946 176.568 -178.1523 -1.1897 -58.0702 119.915 119.7178 -62.2971 1.7342 -177.173 178.7889 -0.1184 -76.4026 163.9341 43.5885 106.663 -13.0002 -133.3458 -1.7634 177.1438 -178.8277 0.0795 -163.8647 76.4865 -43.5121 13.0792 -106.5696 133.4319 2.2826 -175.7661 -179.773 2.1783 -2.2969 175.7581 179.7348 -2.2103 -178.348 1.6387 -0.3971 179.5896 178.3025 -1.6677 0.3452 -179.6249 0.9083 -179.1277 -179.0783 0.8857 -1.0173 179.0475 178.9526 -0.9826 -179.9403 0.2771 0.0956 -179.687 179.9319 -0.0247 -0.1023 179.9411 179.9681 -0.2727 -0.0964 179.6627 -179.9555 0.0052 0.106 -179.9332 -0.0249 -179.9209 179.7587 -0.1373 0.0379 -179.9973 179.9941 -0.0412 0.0233 179.9117 -179.737 0.1514 -0.0421 179.9968 179.9976 0.0365 -0.0419 -179.9743 179.8542 -0.0782 0.0354 179.9677 -179.9293 0.003 0.0431 179.9714 -179.8454 0.0829 -0.0337 -179.962 179.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.28769999999975 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2105180 0.0698294 0.0582392 -9.92510 -9.92438 -9.92389 -9.91634 -9.91535 -9.91519 -9.91482 -9.91471 -9.91467 -9.91447 -9.91429 -9.91424 -9.91409 -9.91379 -9.91341 -9.91317 -9.90758 -9.90726 -9.90075 -9.90069 -9.89491 -9.88785 -9.88691 -9.87868 -0.97686 -0.97635 -0.80012 -0.79953 -0.79791 -0.74335 -0.73998 -0.72651 -0.71921 -0.69153 -0.69089 -0.68293 -0.68153 -0.64415 -0.63663 -0.63185 -0.59248 -0.58682 -0.56195 -0.56100 -0.54702 -0.54340 -0.51957 -0.51671 -0.49632 -0.47633 -0.47521 -0.46872 -0.45255 -0.45086 -0.42619 -0.42073 -0.41788 -0.41453 -0.40473 -0.40059 -0.39699 -0.39255 -0.38746 -0.38685 -0.37987 -0.37685 -0.37127 -0.36887 -0.36766 -0.36695 -0.36436 -0.36054 -0.34853 -0.34745 -0.34200 -0.34020 -0.33718 -0.33483 -0.31544 -0.31535 -0.31452 -0.31146 -0.31093 -0.30495 -0.30219 -0.29416 -0.27342 -0.27207 -0.24064 -0.24003 -0.22226 -0.22178 -0.21580 -0.21334 -0.20200 -0.19486 -0.10327 -0.10171 -0.04727 -0.04656 -0.04000 -0.03580 -0.03052 -0.02610 0.02280 0.02898 0.08121 0.08465 0.08866 0.08942 0.09242 0.09365 0.09941 0.10752 0.11146 0.11504 0.11921 0.12633 0.12673 0.12936 0.13174 0.13489 0.13563 0.14560 0.14854 0.15503 0.15638 0.15665 0.16212 0.16388 0.16979 0.17287 0.17554 0.18186 0.18652 0.19494 0.19933 0.20025 0.20528 0.20934 0.21120 0.21996 0.22049 0.23034 0.23070 0.23516 0.23916 0.24182 0.24885 0.25224 0.25434 0.25615 0.26312 0.26663 0.26851 0.27110 0.27620 0.28215 0.28643 0.29247 0.29656 0.30404 0.31320 0.31813 0.32079 0.32530 0.32663 0.32724 0.33202 0.33603 0.34279 0.34714 0.35135 0.35469 0.35825 0.36242 0.36540 0.36932 0.37346 0.37648 0.38075 0.38344 0.38479 0.38622 0.38927 0.39138 0.39365 0.39779 0.40093 0.40218 0.40801 0.41612 0.41668 0.42490 0.43066 0.43290 0.43716 0.44227 0.44498 0.45259 0.45775 0.45908 0.46760 0.46905 0.46981 0.47884 0.48388 0.48779 0.49168 0.49482 0.50693 0.51204 0.51639 0.52321 0.52702 0.54294 0.54811 0.55446 0.55909 0.56337 0.57078 0.58649 0.58992 0.60244 0.60591 0.61207 0.61546 0.63658 0.63928 0.63987 0.64416 0.64728 0.66187 0.66450 0.66773 0.67273 0.68049 0.73206 0.73301 0.73976 0.74235 0.74428 0.76156 0.78310 0.79254 0.79863 0.81459 0.82520 0.83219 0.84467 0.85613 0.87849 0.88469 0.89556 0.90729 0.90875 0.90922 0.91399 0.92955 0.93716 0.94670 0.95504 0.96358 0.97515 0.97796 1.02059 1.03282 1.03499 1.04854 1.06684 1.07945 1.08540 1.08637 1.10314 1.11285 1.11719 1.12131 1.13335 1.14672 1.14912 1.15349 1.16613 1.16867 1.17247 1.20025 1.20864 1.23167 1.24868 1.25200 1.25329 1.29436 1.29613 1.30427 1.32839 1.33991 1.34547 1.35000 1.40149 1.40668 1.43761 1.47808 1.48129 1.72244 1.74476 22.26710 22.33495 22.39365 22.49450 22.49520 22.54428 22.54541 22.54786 22.55080 22.57403 22.59526 22.62397 22.62906 22.64222 22.65803 22.66472 22.67049 22.67564 22.67705 22.68397 22.74072 22.74138 22.75182 22.75758 22.78460 22.78577 22.88120 41.56121 41.57128 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 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2.41118 -1.61566 -0.70487 -0.13006 0.23457 -0.27133 0.15960 -0.28383 -0.42864 0.59895 0.15082 -0.73585 -0.51371 -0.10914 -0.21536 -0.08885 -0.08367 -0.01513 -0.18585 0.04318 0.10649 0.01929 0.18585 -0.04808 0.00249 0.02833 0.01736 0.14734 0.00372 -0.24929 0.14577 -0.66614 0.27474 -0.05615 0.22154 0.26749 0.62101 -0.29132 -0.52135 0.44453 -0.07609 0.05393 -0.01130 -0.06780 0.05009 -0.09144 -0.03864 0.05411 0.45534 -0.96350 -1.97303 1.26453 -0.77791 -0.69152 0.10579 -0.21373 -0.53108 0.31789 0.34772 -0.94138 -0.59670 0.37174 1.17511 1.55952 -2.19936 0.21929 -0.17544 -0.53369 0.54792 -0.55211 -0.21189 -0.42359 -0.14403 0.01503 -0.00152 -2.28329 0.07731 0.07881 0.07381 -0.04207 0.05566 0.03917 0.07151 0.03479 0.01420 -0.04142 0.05305 -0.07367 -0.04228 -0.03703 -0.00439 -0.00620 0.01458 0.00220 -0.02440 0.01464 0.00066 0.02003 -0.02560 -0.00289 0.00046 -0.04587 0.03801 -0.00894 -0.00558 -0.00126 0.00244 0.00200 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.0498 -4.8253 -4.3430 6.4921 -143.6451 -166.8867 -170.2178 4.5062 -2.3815 -9.5731 16.6048 -6.6368 -9.9680 4.5062 -2.3815 -9.5731 94.8769 -70.0866 -10.5507 -8.5464 -140.2121 -11.9035 -40.0075 -17.4465 -67.9130 14.0167 -16384.9121 -5133.2198 -1476.1168 208.8999 -295.0848 18.7518 -92.5456 -17.9739 -135.1580 -3436.7103 -3297.8220 -1120.8203 9.4779 -75.2866 97.8850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.28769999999975 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734883 0.0551388 0.0511740 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= 312 312 313 313 313 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 18122 LenP2D= 54427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.11D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1191.58029747865 -1191.75289964960 -0.172602170944 -1191.89995406748 -0.147054417886 -1190.70083706304 1.199117004446 -1191.95778921033 -1.256952147296 -1192.07105635856 -0.113267148229 -1192.07746444596 -0.006408087395 -1192.07791536953 -0.000450923574 -1192.07806551612 -0.000150146586 -1192.07808811715 -0.000022601032 -1192.07840050691 -0.000312389760 -1192.07841765406 -0.000017147151 -1192.07841113792 0.000006516140 -1192.07841851991 -0.000007381991 -1192.07841875613 -0.000000236217 -1192.07841875743 -0.000000001298 -1192.07841875764 -0.000000000215 -1192.07841875767 -0.000000000028 -1192.07841875772 -0.000000000051 -1192.07841876 19 1.187510627338e+03 -7.533836425703e+03 2.773752922186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. 1.95970144e-02 -1.89842226e+00 -1.70865434e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032486702 0.042887983 0.060589697 0.030584420 0.040366472 0.063170493 -0.000117078 0.000747649 0.001848635 0.005623951 0.004060326 -0.000474678 -0.004979726 0.004252149 -0.000893176 -0.002706521 -0.000927700 -0.006441532 0.002561048 -0.000900277 -0.006381708 0.000033413 -0.000228418 0.002704851 -0.000034073 -0.002494474 0.020178112 -0.012142379 0.005864611 -0.004832373 0.012737253 0.004965180 -0.004742122 0.022724364 -0.038296559 -0.051419677 -0.021427407 -0.036346508 -0.052996358 0.018803916 0.012204253 -0.004795530 -0.020639023 0.010110270 -0.002353693 -0.024814040 -0.012993768 0.005442297 0.024724327 -0.013124353 0.005590194 0.005437961 0.012235017 0.006600371 -0.005623736 0.011930861 0.006880659 0.005006043 -0.001109348 -0.007330164 -0.004908237 0.001477469 0.005540809 -0.007265769 -0.003697033 -0.004170952 0.005685519 0.002358614 0.004270896 0.003497392 -0.001141880 -0.010281145 -0.005904288 -0.005483924 0.007646918 -0.007795237 -0.006904593 -0.003332077 0.010977275 0.001216981 -0.000579293 -0.005812543 -0.009433079 -0.002795413 0.006548520 -0.008393716 -0.004082351 0.000141765 0.003106540 -0.004631999 -0.000328668 -0.006365484 0.000041786 0.001053481 -0.000890481 -0.002341298 -0.001211907 -0.000840085 -0.002198231 -0.003466602 -0.002764860 -0.000123497 0.002952167 0.001244464 -0.003013385 -0.002610538 0.000713222 0.001356531 -0.002902742 0.001389965 -0.002984620 0.003278389 -0.002627654 -0.000144706 0.002613282 0.000686494 0.001588457 0.000665531 -0.004382507 -0.003733374 0.000051382 -0.003580623 -0.004623023 0.005321192 0.001507714 0.001918583 -0.002776292 0.004952492 -0.002052869 0.001933207 0.003147312 -0.002574792 -0.000068617 0.002105467 0.004014833 -0.004117169 0.000048612 0.001271553 0.001480486 0.004010631 0.001862451 0.000135961 -0.001152990 -0.004377899 -0.002509701 -0.002339650 0.002651705 -0.002150772 -0.003797316 -0.001123698 0.004372839 0.000056028 -0.000283239 -0.002513282 -0.003620547 -0.001638300 0.002367963 -0.003808948 -0.001422663 0.063170493 0.013280819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.10461716539 -1192.10486129737 -0.000244131980 -1192.10486897922 -0.000007681854 -1192.10486030048 0.000008678744 -1192.10487353748 -0.000013236996 -1192.10459418048 0.000279356992 -1192.10461557373 -0.000021393241 -1192.10461477995 0.000000793777 -1192.10461564691 -0.000000866957 -1192.10461565620 -0.000000009296 -1192.10461565713 -0.000000000924 -1192.10461565747 -0.000000000348 -1192.10461565743 0.000000000044 -1192.10461565747 -0.000000000044 -1192.10461566 14 1.185909281456e+03 -7.428733919927e+03 2.722285887064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744703 -18.744682 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-0.112234 -0.054149 -0.052017 -0.049504 -0.045328 -0.027414 -0.018832 0.023456 0.031494 0.075819 0.079979 0.082683 0.084765 0.091006 0.096510 0.096864 0.102926 0.109556 0.112280 0.115585 0.118957 0.122856 0.123028 0.125726 0.129418 0.129773 0.143837 0.144970 0.147974 0.150804 0.158471 0.160433 0.166965 0.175491 0.175710 0.175730 0.184787 0.185662 0.190190 0.196214 0.203010 0.209039 0.213591 0.214622 0.222920 0.223186 0.226489 0.235654 0.236340 0.244705 0.245697 0.247110 0.254329 0.260190 0.261072 0.267477 0.267522 0.270378 0.272612 0.277765 0.279555 0.282418 0.287411 0.293576 0.300584 0.303823 0.307845 0.309805 0.316053 0.317842 0.319117 0.326443 0.333818 0.334770 0.338679 0.339564 0.344697 0.351121 0.351360 0.354388 0.356169 0.363106 0.366106 0.368632 0.369434 0.375472 0.375992 0.382967 0.384303 0.388113 0.391086 0.393645 0.398035 0.403586 0.403822 0.410054 0.410414 0.414241 0.419215 0.423120 0.423833 0.428904 0.441652 0.449435 0.452540 0.457774 0.458048 0.469293 0.471742 0.472302 0.475366 0.479033 0.481962 0.491941 0.500350 0.522282 0.524652 0.528267 0.533298 0.539931 0.554557 0.559004 0.559464 0.560802 0.571530 0.575249 0.582021 0.589583 0.602419 0.603897 0.616701 0.623566 0.624372 0.633873 0.646944 0.652453 0.654755 0.659527 0.687415 0.689869 0.714560 0.721974 0.733338 0.745991 0.765183 0.767942 0.779858 0.796991 0.829780 0.834079 0.852781 0.855042 0.868370 0.872311 0.881321 0.888271 0.893426 0.903392 0.904425 0.904578 0.908442 0.912983 0.942414 0.948653 0.962302 0.969459 0.974672 0.984876 0.997871 1.017631 1.021115 1.035455 1.035660 1.082429 1.085543 1.097765 1.109003 1.114500 1.117591 1.118517 1.132002 1.143874 1.146715 1.161101 1.163834 1.177205 1.178248 1.189576 1.201128 1.206985 1.239912 1.248616 1.251025 1.281495 1.285048 1.312357 1.326307 1.338059 1.348725 1.352302 1.402133 1.448029 1.448685 1.486220 1.487796 1.724751 1.734129 22.261966 22.332547 22.398854 22.486459 22.489864 22.534033 22.538960 22.540419 22.546571 22.585275 22.595659 22.613972 22.620600 22.636804 22.642033 22.653495 22.663520 22.666041 22.679563 22.680757 22.720437 22.729119 22.746235 22.749797 22.766831 22.772243 22.849524 41.571700 41.573418 29.116885 29.116887 15.954645 15.955044 15.954759 15.954790 15.953859 15.953887 15.955994 15.956001 15.955023 15.954958 15.955045 15.954430 15.954466 15.955654 15.955651 15.954587 15.954621 15.955765 15.955767 15.952982 15.953118 15.952234 15.952260 15.953240 15.955448 15.955480 15.955120 2.600661 2.610006 1.494315 1.492911 1.509846 1.594029 1.584593 1.538707 1.531643 1.604510 1.605426 1.653235 1.661576 1.551395 1.377640 1.515695 1.562926 1.563879 1.439272 1.443878 1.536063 1.561390 1.435273 1.442703 1.347267 1.048099 1.116335 1.424462 1.284905 1.199715 1.420190 1.363191 1.396009 1.362660 1.385563 1.362783 1.202084 1.207181 1.201530 1.415912 1.336970 1.582507 1.128270 1.100170 1.620222 1.414726 1.213154 1.002517 0.963699 0.985196 1.522157 1.571472 1.382480 1.466634 1.443627 1.452709 1.258451 1.382858 1.393725 1.598155 1.527959 1.123464 1.258434 1.257571 1.134767 1.134755 1.451632 1.413894 1.304858 1.272870 2.300679 2.296003 1.595172 1.627546 1.456579 1.392288 1.455466 1.572303 1.525548 1.629327 1.672639 1.769231 1.110977 1.199531 1.183677 1.124462 1.569398 1.600229 1.651282 1.311841 1.123593 1.170608 1.177137 1.273423 1.207677 1.218326 1.280713 1.174975 1.197618 1.042006 1.224142 1.189359 1.235161 1.190331 0.992644 0.971302 1.208314 1.115512 1.156023 1.625876 1.214901 1.543474 1.126533 1.488989 1.400028 1.346943 1.264895 1.104334 1.205751 1.511624 1.732537 1.181585 1.247062 1.327555 1.344746 1.399285 1.277591 1.355916 1.297384 1.283131 1.380217 1.343578 1.313906 1.487498 1.547489 1.535644 1.363077 1.462217 2.222908 1.377873 1.562139 1.446001 1.364269 1.496817 1.638405 1.570591 1.656714 1.434767 1.552279 2.257003 1.563382 1.674649 1.809397 1.817277 1.544730 1.747244 1.961162 1.800381 1.681776 1.745251 1.775691 1.830305 1.799923 1.703356 1.789128 1.935354 2.187033 1.728755 2.256921 2.149346 1.817400 2.408205 1.970405 2.241691 2.140879 2.079905 2.205994 1.884224 2.114750 2.063940 1.688694 2.268466 1.787844 1.963848 1.810862 2.022839 2.045454 2.015934 2.023489 2.011172 2.093751 2.153639 1.903671 2.150901 1.941280 2.017406 1.864980 2.063651 2.730955 2.584405 1.904423 2.386587 2.396030 2.735305 3.124589 2.979708 2.360523 3.219890 1.939283 2.218561 2.260307 2.285541 2.273152 2.390148 2.427134 2.526580 2.333449 2.318402 2.238681 2.284049 2.379697 2.676204 2.323499 2.692684 2.662268 2.599111 2.694671 2.781675 2.919661 2.740434 2.803318 2.931156 2.835234 2.938831 2.686414 2.961382 2.853824 2.920713 2.940597 2.969776 2.964494 2.940049 3.069032 2.853367 2.967451 2.882967 2.724548 2.687749 2.837865 2.903016 2.844981 2.685414 2.625488 2.665478 2.628480 2.800530 2.673983 2.748968 2.755438 2.814403 2.783204 2.902237 2.806558 2.785542 2.907221 3.017335 2.687903 2.701408 2.705543 2.686059 2.801359 2.775969 2.674107 3.034892 2.882447 2.875736 2.896406 2.918468 5.211820 5.194241 57.412258 57.408278 57.410312 57.407547 57.406604 57.414082 57.405973 57.406619 57.407170 57.408989 57.401981 57.402581 57.408064 57.395347 57.394014 57.391675 57.395120 57.394793 57.394623 57.393884 57.395962 57.397680 57.395157 57.392541 57.381356 57.385957 57.391861 105.842462 105.842390 1.185909281456D+03 PT30507.500S Mon Mar 5 22:34:01 2018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85920 0.97449 0.84684 1.21706 1.15062 1.03535 0.36655 0.33282 0.25062 1.13245 0.85920 0.97431 0.84713 1.20959 1.15186 1.04184 0.36784 0.34069 0.24251 1.17436 0.81372 0.75418 0.41726 0.91757 0.79729 0.88211 -0.11173 0.19235 0.01728 1.17425 0.81369 0.74859 0.43200 0.90880 0.84055 0.89614 -0.06631 0.15866 0.01028 1.17425 0.81369 0.74859 0.43353 0.90957 0.83980 0.89573 -0.06291 0.15671 0.00503 1.17435 0.81380 0.75633 0.39022 0.92254 0.80065 0.87703 -0.06962 0.08991 -0.12924 1.17435 0.81381 0.75647 0.39015 0.92205 0.80120 0.87679 -0.06670 0.08614 -0.12862 1.17433 0.81390 0.74808 0.55979 0.92030 0.82411 0.89734 0.27316 0.26446 0.26395 1.17411 0.81425 0.71843 0.73310 0.95550 0.91710 0.89054 0.26803 0.21287 0.17705 1.17414 0.81423 0.72117 0.74180 0.90355 0.92719 0.92516 0.19945 0.22410 0.23892 1.17414 0.81424 0.72110 0.74217 0.90167 0.92848 0.92636 0.19563 0.22614 0.24037 1.17450 0.81360 0.78639 0.40018 0.88367 0.83523 0.79662 0.13323 0.10757 0.10095 1.17450 0.81360 0.78623 0.40176 0.87481 0.83634 0.80457 0.14002 0.10087 0.09602 1.17437 0.81387 0.75623 0.51344 0.91416 0.86551 0.85175 0.06656 0.13792 0.21295 1.17438 0.81387 0.75642 0.51183 0.89801 0.86278 0.87008 0.07912 0.13542 0.21253 1.17443 0.81387 0.76154 0.55491 0.91550 0.85136 0.83192 0.08251 0.08850 0.17456 1.17443 0.81387 0.76126 0.55797 0.90044 0.85640 0.84170 0.10132 0.09870 0.15081 1.17434 0.81390 0.75877 0.40724 0.83769 0.86461 0.91507 0.06451 -0.03703 -0.21631 1.17434 0.81390 0.75868 0.40798 0.92716 0.89640 0.79372 -0.21788 -0.11437 0.14525 1.17436 0.81399 0.75373 0.54200 0.83209 0.87612 0.91746 0.21997 0.15834 0.10615 1.17437 0.81401 0.75380 0.54456 0.81675 0.87662 0.93145 0.16765 0.11557 0.20415 1.17436 0.81399 0.75380 0.54335 0.94719 0.89855 0.77957 0.20802 0.06254 0.21252 1.17437 0.81401 0.75375 0.54315 0.92311 0.91322 0.78879 0.07814 0.18285 0.22364 1.17439 0.81410 0.75561 0.51382 0.82179 0.86567 0.93397 0.12675 0.07742 0.15652 1.17439 0.81411 0.75580 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0.32644 0.33382 0.33477 0.33868 0.33956 0.34470 0.35112 0.35136 0.35439 0.35617 0.36311 0.36611 0.36863 0.36943 0.37547 0.37599 0.38297 0.38430 0.38811 0.39109 0.39365 0.39803 0.40359 0.40382 0.41005 0.41041 0.41424 0.41921 0.42312 0.42383 0.42890 0.44165 0.44943 0.45254 0.45777 0.45805 0.46929 0.47174 0.47230 0.47537 0.47903 0.48196 0.49194 0.50035 0.52228 0.52465 0.52827 0.53330 0.53993 0.55456 0.55900 0.55946 0.56080 0.57153 0.57525 0.58202 0.58958 0.60242 0.60390 0.61670 0.62357 0.62437 0.63387 0.64694 0.65245 0.65476 0.65953 0.68742 0.68987 0.71456 0.72197 0.73334 0.74599 0.76518 0.76794 0.77986 0.79699 0.82978 0.83408 0.85278 0.85504 0.86837 0.87231 0.88132 0.88827 0.89343 0.90339 0.90443 0.90458 0.90844 0.91298 0.94241 0.94865 0.96230 0.96946 0.97467 0.98488 0.99787 1.01763 1.02112 1.03546 1.03566 1.08243 1.08554 1.09777 1.10900 1.11450 1.11759 1.11852 1.13200 1.14387 1.14672 1.16110 1.16383 1.17721 1.17825 1.18958 1.20113 1.20698 1.23991 1.24862 1.25103 1.28150 1.28505 1.31236 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97572 0.88002 1.25650 1.06755 1.03540 0.41852 0.35156 0.23718 1.13255 0.85912 0.97572 0.88000 1.25628 1.06842 1.03477 0.41726 0.35158 0.23836 1.17444 0.81373 0.75433 0.46364 0.90643 0.77302 0.87627 -0.06323 0.14325 0.00603 1.17432 0.81374 0.74517 0.48931 0.89736 0.82830 0.88769 -0.06014 0.17125 -0.01523 1.17432 0.81374 0.74518 0.48920 0.89694 0.82828 0.88816 -0.05978 0.17162 -0.01562 1.17441 0.81384 0.75551 0.41912 0.91142 0.78641 0.87242 -0.05758 0.10136 -0.11735 1.17441 0.81384 0.75552 0.41917 0.91165 0.78636 0.87223 -0.05790 0.10154 -0.11723 1.17436 0.81392 0.74783 0.56786 0.91307 0.81829 0.89216 0.22482 0.27353 0.24918 1.17416 0.81425 0.72186 0.73574 0.94398 0.91752 0.87817 0.20830 0.22721 0.18134 1.17418 0.81427 0.72188 0.74234 0.89531 0.91948 0.92005 0.18919 0.21902 0.23695 1.17418 0.81427 0.72188 0.74232 0.89621 0.91960 0.91903 0.19040 0.21921 0.23558 1.17459 0.81366 0.78224 0.43685 0.88537 0.76396 0.82446 0.12321 0.15401 0.05909 1.17459 0.81366 0.78225 0.43686 0.88610 0.76462 0.82305 0.12315 0.15354 0.05957 1.17438 0.81390 0.75240 0.53360 0.89225 0.82807 0.89320 0.06265 0.17561 0.15018 1.17438 0.81390 0.75239 0.53366 0.89353 0.82846 0.89150 0.06182 0.17511 0.15169 1.17445 0.81388 0.76128 0.57024 0.88960 0.79838 0.89760 0.06352 0.13116 0.17049 1.17445 0.81388 0.76129 0.57016 0.89151 0.79922 0.89485 0.06419 0.13050 0.17027 1.17438 0.81393 0.75791 0.42546 0.88921 0.83254 0.87902 -0.09806 0.03750 -0.17985 1.17438 0.81393 0.75790 0.42548 0.89026 0.83318 0.87736 -0.10263 0.03560 -0.17337 1.17439 0.81400 0.75290 0.56158 0.90707 0.82464 0.87633 0.17403 0.15568 0.13720 1.17441 0.81401 0.75519 0.55734 0.88429 0.82907 0.88882 0.08597 0.19580 0.19901 1.17439 0.81400 0.75290 0.56161 0.90844 0.82539 0.87419 0.17488 0.15471 0.13736 1.17441 0.81401 0.75520 0.55732 0.88532 0.82995 0.88690 0.08513 0.19549 0.20015 1.17441 0.81410 0.75495 0.53067 0.88243 0.83032 0.89201 0.01091 0.17340 0.17393 1.17441 0.81413 0.75451 0.53607 0.90531 0.82282 0.87814 0.15615 0.12289 0.07474 1.17441 0.81410 0.75496 0.53064 0.88352 0.83120 0.89003 0.00960 0.17285 0.17577 1.17441 0.81413 0.75451 0.53607 0.90673 0.82356 0.87598 0.15691 0.12154 0.07533 1.17444 0.81414 0.75802 0.53411 0.89453 0.82914 0.87106 0.10897 0.19054 0.05871 1.17444 0.81414 0.75802 0.53411 0.89527 0.83004 0.86941 0.10569 0.18990 0.06265 0.51713 0.24259 0.51137 0.26196 0.51139 0.26203 0.50467 0.22122 0.50929 0.25658 0.51197 0.25418 0.50790 0.24523 0.51197 0.25417 0.50928 0.25658 0.50791 0.24523 0.51594 0.24788 0.51592 0.24786 0.50902 0.22201 0.50902 0.22204 0.51730 0.25364 0.51496 0.24543 0.51728 0.25361 0.51496 0.24542 0.51560 0.25441 0.51550 0.25188 0.51560 0.25441 0.51550 0.25188 0.51527 0.25095 0.51526 0.25094 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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.214115 -0.214060 0.152088 0.068240 0.067980 0.340423 0.340414 -0.675014 -0.802548 -0.832669 -0.832672 -0.017442 -0.017380 -0.276240 -0.276436 -0.270601 -0.270315 0.467969 0.467915 -0.377816 -0.383919 -0.377870 -0.383885 -0.237139 -0.239175 -0.237086 -0.239175 -0.233646 -0.233664 0.240284 0.226668 0.226581 0.274115 0.234129 0.233848 0.246868 0.233864 0.234133 0.246859 0.236177 0.236212 0.268962 0.268942 0.229068 0.239615 0.229106 0.239617 0.229982 0.232624 0.229984 0.232625 0.233783 0.233795 0.00000 -1.76910991e-02 -1.68705828e+00 -2.14968533e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0450 -4.2881 -5.4640 6.9458 -123.9691 -170.2431 -168.8501 -0.1151 -0.3209 -6.1164 30.3850 -15.8890 -14.4960 -0.1151 -0.3209 -6.1164 -0.5723 -7.2986 -30.9363 -0.1997 -192.0961 18.0489 -1.0132 -24.7652 -64.3208 1.2122 -19400.3723 -3632.7020 -1743.5780 13.8504 55.9110 9.1388 -36.7348 73.7056 -92.9725 -4012.0264 -3979.2418 -844.5734 158.9902 21.6234 1.7345 0 -1192.1046157 4.257E-9 8.013E-6 22.5905091,-11.8130869,-10.7774222,-0.0856112,-0.2385471,-4.5474256 C01 [X(C27H24O2)] -0.0176911 -1.6870583 -2.1496853 @ 0.000016137 -0.000000192 -0.000019622 0.000001341 0.000013158 0.000010590 0.000002029 -0.000015415 -0.000001363 0.000009550 0.000002317 -0.000007834 -0.000013434 0.000004853 -0.000000294 0.000005073 0.000006801 0.000003887 0.000005137 0.000004848 0.000000420 -0.000005562 0.000003206 0.000003618 0.000001534 -0.000032827 -0.000042898 0.000000245 0.000001875 0.000015055 -0.000003892 -0.000002934 0.000019913 -0.000009017 -0.000010149 0.000034670 0.000029692 -0.000011042 -0.000027996 -0.000000564 -0.000002013 0.000000748 -0.000012583 0.000004584 0.000008680 0.000006930 0.000000384 0.000001501 0.000002261 -0.000004992 -0.000001700 -0.000004499 -0.000002821 -0.000002728 0.000000549 0.000000775 -0.000001855 0.000001269 0.000003692 0.000002300 0.000000273 -0.000000306 -0.000000066 -0.000001438 0.000001167 0.000001042 0.000002878 -0.000001635 0.000001189 -0.000002096 0.000000735 -0.000002371 0.000001283 -0.000000202 -0.000002634 0.000000750 0.000000300 -0.000001909 -0.000000964 0.000000238 -0.000002074 0.000000545 -0.000000315 -0.000003547 -0.000002125 -0.000000016 -0.000003289 0.000002668 0.000003011 0.000003969 -0.000007375 0.000010083 0.000008247 -0.000013729 0.000008357 0.000011959 -0.000009287 0.000008034 0.000015838 0.000001286 -0.000000615 -0.000002943 -0.000003054 -0.000001159 -0.000001051 0.000002805 0.000002286 -0.000000622 0.000004090 0.000002286 -0.000000375 -0.000002178 -0.000003333 -0.000001238 -0.000001456 0.000002188 0.000000315 -0.000003524 0.000003499 -0.000001328 -0.000002176 0.000002087 -0.000002565 -0.000000281 -0.000001907 0.000001733 -0.000001025 -0.000000542 0.000001886 0.000001184 -0.000001636 0.000000471 0.000000206 -0.000002560 -0.000000018 0.000000570 0.000002955 -0.000002473 -0.000000230 -0.000000917 -0.000001556 0.000000214 0.000001791 -0.000001876 -0.000000160 -0.000000308 -0.000001472 0.000000302 0.000001785 -0.000002070 -0.000000196 -0.000000889 -0.000001935 0.000000081 0.000000673 -0.000001647 -0.000000036 0.000000758 -0.000002681 356.28769999999975 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264880 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C27H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.28769999999975 0 1 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-372.inp" -scrdir="/scratch/" chk=000264880-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 000264880 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000050 0.116685 0.023775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421460e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2328.4341148914 338 792 338 101 101 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 53 53 53 1.00e+00 60 F C27H24O2 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 0 356.28769999999975 AuxInfo=1/0/N:10,11,9,28,29,24,25,26,27,20,21,22,23,16,17,14,15,8,6,7,3,18,19,12,13,4,5,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1,29.1/rA:53O1O1C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s6;s7;s1s4;s2s5;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2734883 0.0551388 0.0511740 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= 24753 NPrTT= 126934 LenC2= 18122 LenP2D= 54427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.11D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 305 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1191.62911035598 -1191.77969186526 -0.150581509278 -1191.83911568039 -0.059423815132 -1189.18866089933 2.650454781061 -1191.79806289395 -2.609401994627 -1192.05485265310 -0.256789759145 -1192.09796736109 -0.043114707987 -1192.10415885538 -0.006191494290 -1192.10467424174 -0.000515386365 -1192.10470610228 -0.000031860538 -1192.10454426115 0.000161841127 -1192.10456213254 -0.000017871389 -1192.10454436922 0.000017763326 -1192.10457008181 -0.000025712596 -1192.10457113144 -0.000001049626 -1192.10457114831 -0.000000016876 -1192.10457114861 -0.000000000294 -1192.10457114873 -0.000000000119 -1192.10457114881 -0.000000000080 -1192.10457115 19 1.185909534248e+03 -7.428733915178e+03 2.722285694889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 590000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 1.39D+03 2.03D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.66D+02 3.30D+00. 159 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 7.82D-01 6.76D-02. 159 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 6.07D-04 1.53D-03. 105 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.55D-07 2.30D-05. 10 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.03D-11 2.18D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 4.68D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 754 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.093 -0.091 273.077 -0.042 28.127 259.347 884.083 -0.266 523.407 -0.134 117.248 561.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9028.500S Mon Mar 5 23:11:52 2018 -18.74471 -18.74469 -9.98166 -9.98164 -9.93236 -9.93235 -9.92642 -9.92641 -9.92273 -9.92272 -9.92265 -9.92172 -9.92171 -9.92166 -9.92165 -9.92129 -9.92129 -9.92085 -9.92084 -9.92023 -9.92022 -9.91233 -9.91231 -9.90945 -9.90944 -9.90052 -9.89445 -9.89445 -9.87445 -0.93699 -0.93669 -0.79420 -0.79418 -0.78914 -0.73712 -0.73419 -0.72040 -0.71066 -0.69007 -0.68996 -0.68084 -0.67824 -0.64053 -0.63314 -0.62556 -0.59079 -0.58852 -0.56147 -0.56066 -0.54592 -0.54361 -0.51627 -0.51423 -0.49320 -0.47479 -0.47345 -0.46635 -0.44774 -0.44265 -0.42831 -0.42041 -0.41635 -0.41537 -0.40189 -0.39686 -0.38932 -0.38743 -0.38684 -0.38114 -0.37629 -0.37168 -0.36679 -0.36414 -0.36160 -0.35768 -0.35593 -0.35283 -0.34856 -0.34745 -0.33481 -0.33437 -0.33210 -0.32720 -0.32032 -0.31962 -0.31339 -0.30892 -0.30887 -0.30306 -0.29855 -0.29191 -0.27639 -0.27590 -0.24142 -0.24141 -0.21719 -0.21599 -0.21409 -0.21398 -0.19663 -0.19273 -0.11249 -0.11223 -0.05415 -0.05202 -0.04950 -0.04533 -0.02741 -0.01883 0.02345 0.03149 0.07582 0.07998 0.08268 0.08478 0.09101 0.09651 0.09686 0.10293 0.10955 0.11228 0.11558 0.11896 0.12286 0.12303 0.12573 0.12942 0.12977 0.14384 0.14497 0.14797 0.15081 0.15849 0.16044 0.16696 0.17550 0.17570 0.17571 0.18478 0.18566 0.19018 0.19619 0.20302 0.20902 0.21358 0.21462 0.22293 0.22319 0.22649 0.23566 0.23633 0.24470 0.24569 0.24711 0.25433 0.26018 0.26105 0.26746 0.26754 0.27037 0.27260 0.27776 0.27955 0.28242 0.28740 0.29356 0.30057 0.30383 0.30783 0.30979 0.31604 0.31785 0.31911 0.32644 0.33381 0.33478 0.33868 0.33958 0.34468 0.35112 0.35137 0.35439 0.35618 0.36312 0.36613 0.36863 0.36943 0.37546 0.37603 0.38300 0.38433 0.38811 0.39109 0.39365 0.39805 0.40357 0.40379 0.41005 0.41041 0.41426 0.41921 0.42313 0.42384 0.42889 0.44168 0.44942 0.45255 0.45776 0.45803 0.46929 0.47175 0.47233 0.47537 0.47903 0.48195 0.49193 0.50035 0.52230 0.52464 0.52827 0.53331 0.53994 0.55456 0.55899 0.55947 0.56081 0.57152 0.57525 0.58202 0.58956 0.60241 0.60388 0.61670 0.62358 0.62437 0.63389 0.64692 0.65249 0.65480 0.65953 0.68741 0.68986 0.71454 0.72198 0.73332 0.74605 0.76517 0.76795 0.77986 0.79697 0.82978 0.83406 0.85278 0.85502 0.86837 0.87229 0.88132 0.88826 0.89339 0.90340 0.90442 0.90457 0.90845 0.91298 0.94240 0.94863 0.96231 0.96945 0.97466 0.98489 0.99789 1.01763 1.02115 1.03546 1.03567 1.08243 1.08555 1.09766 1.10901 1.11449 1.11759 1.11852 1.13202 1.14388 1.14671 1.16108 1.16381 1.17718 1.17824 1.18957 1.20116 1.20698 1.23992 1.24862 1.25102 1.28149 1.28504 1.31237 1.32633 1.33806 1.34873 1.35226 1.40215 1.44804 1.44870 1.48620 1.48778 1.72476 1.73413 22.26197 22.33255 22.39886 22.48646 22.48986 22.53403 22.53896 22.54042 22.54657 22.58528 22.59566 22.61398 22.62060 22.63681 22.64204 22.65349 22.66352 22.66604 22.67956 22.68076 22.72044 22.72912 22.74623 22.74980 22.76683 22.77224 22.84953 41.57169 41.57341 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 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.214061 -0.214006 0.151691 0.068589 0.068329 0.340166 0.340176 -0.674814 -0.802419 -0.832565 -0.832578 -0.017591 -0.017505 -0.276259 -0.276453 -0.270601 -0.270356 0.468013 0.467967 -0.377764 -0.383943 -0.377799 -0.383914 -0.237169 -0.239167 -0.237113 -0.239170 -0.233623 -0.233639 0.240265 0.226666 0.226580 0.274109 0.234085 0.233835 0.246838 0.233851 0.234088 0.246829 0.236185 0.236211 0.268936 0.268920 0.229065 0.239618 0.229103 0.239618 0.229976 0.232629 0.229975 0.232631 0.233775 0.233788 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 26 27 28 29 O O C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.214061 -0.214006 0.151691 0.068589 0.068329 0.340166 0.340176 -0.434549 -0.075064 -0.117806 -0.117809 -0.017591 -0.017505 -0.040074 -0.040242 -0.001665 -0.001436 0.468013 0.467967 -0.148698 -0.144324 -0.148697 -0.144296 -0.007192 -0.006538 -0.007138 -0.006539 0.000152 0.000149 0.00000 -1.86967802e-05 1.86153656e+00 2.00063299e+00 5.46092914e+02 -9.08830158e-02 2.73077318e+02 -4.19559845e-02 2.81267526e+01 2.59346698e+02 -34.2831 -29.1391 -4.4839 -4.3781 -1.5149 -0.0008 0.0003 0.0007 14.2563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.9161 -26.4527 12.1066 21.3212 26.2803 26.7370 34.5872 38.4376 43.1137 78.2578 85.9421 88.7456 91.0447 110.4875 121.7359 150.3103 181.7088 183.8186 192.3612 226.0903 238.2910 242.4134 265.7493 277.1002 278.0275 292.0555 300.4231 350.9916 387.2955 393.5880 403.2935 403.3083 458.0186 478.3298 485.8252 489.3552 516.4715 533.4180 548.2974 555.0410 560.7006 590.0472 613.1019 614.2952 621.5592 659.7435 681.1771 692.4498 700.4819 733.4001 754.8368 769.1686 779.7636 788.9505 802.1597 849.0173 849.1069 874.0598 875.8830 882.2378 893.0163 896.8103 930.5851 930.6039 944.4800 981.8473 981.8847 986.4975 988.1271 992.8434 998.6345 998.6846 1015.5464 1015.9205 1017.4385 1021.8740 1025.4631 1025.8622 1027.9543 1039.5640 1041.4802 1048.1260 1052.8685 1083.7136 1083.7830 1148.4404 1174.3365 1174.3576 1190.9399 1191.1469 1218.3210 1218.3931 1223.4337 1235.0494 1296.3217 1297.5773 1299.2087 1310.1386 1318.2812 1335.1813 1335.6994 1345.5067 1385.8028 1386.3962 1396.5243 1400.6920 1402.6861 1408.9993 1428.3426 1439.1457 1439.4432 1461.9982 1462.6373 1470.1155 1474.4526 1477.6160 1478.3509 1484.7345 1484.8958 1522.0645 1527.8058 1558.4768 1580.0366 1580.2132 1599.0212 1609.7663 1609.7952 1634.2373 1637.4062 2977.2242 2977.7521 3003.1208 3056.8451 3057.1058 3086.0779 3086.3902 3086.4507 3093.9648 3093.9733 3104.9227 3115.2867 3125.4978 3125.5251 3127.2772 3127.4150 3131.3834 3131.4480 3142.6250 3142.6561 3153.2986 3153.3434 3167.8784 3167.9266 1.4138 1.4283 4.9295 3.5823 2.9867 3.2331 1.2615 2.6811 2.9226 4.3693 4.8908 4.4335 4.4700 4.9875 2.9293 3.9510 4.7214 3.4097 4.0403 6.0487 5.4606 3.9900 4.7972 2.9951 2.8657 5.0832 2.7853 2.9495 5.7237 4.7095 2.7623 2.7626 3.8132 4.5718 2.9375 2.8202 3.3186 3.8460 6.5700 4.3765 5.2479 4.9585 6.3621 6.4380 5.6964 4.8475 3.8302 1.8824 1.8647 2.5163 5.9545 2.1619 2.4382 3.5182 4.6362 1.2796 1.2782 3.6802 1.3664 3.3935 1.8042 1.9196 1.4681 1.4683 2.5981 1.3876 1.3876 4.8130 6.0574 4.0939 1.3166 1.3149 1.2625 2.2569 1.3752 1.4777 2.1987 1.8759 2.1400 1.5751 1.6295 2.0681 1.7750 1.6154 1.6105 3.1671 1.0651 1.0669 1.1247 1.1224 1.5478 1.5507 3.8164 1.4437 1.8475 1.7804 3.8006 1.7970 2.7492 1.2970 1.3184 6.8588 6.8720 6.9990 3.1092 1.2218 1.2742 1.3301 2.0886 2.3108 2.3118 1.0813 1.1363 1.2102 1.1188 1.1062 1.1890 2.2870 2.2952 9.6840 6.7869 6.9725 5.6072 5.6169 6.4039 5.9290 5.9361 5.6080 5.6334 1.0389 1.0389 1.0373 1.0948 1.0948 1.0996 1.0990 1.0972 1.0895 1.0895 1.1004 1.0912 1.0859 1.0859 1.0902 1.0901 1.0881 1.0881 1.0916 1.0916 1.0963 1.0963 1.1016 1.1016 0.0010 0.0006 0.0004 0.0010 0.0012 0.0014 0.0009 0.0023 0.0032 0.0158 0.0213 0.0206 0.0218 0.0359 0.0256 0.0526 0.0918 0.0679 0.0881 0.1822 0.1827 0.1381 0.1996 0.1355 0.1305 0.2555 0.1481 0.2141 0.5058 0.4298 0.2647 0.2648 0.4713 0.6163 0.4085 0.3979 0.5215 0.6447 1.1637 0.7944 0.9721 1.0171 1.4090 1.4314 1.2966 1.2431 1.0471 0.5318 0.5391 0.7974 1.9989 0.7536 0.8735 1.2902 1.7576 0.5435 0.5430 1.6565 0.6176 1.5562 0.8477 0.9096 0.7491 0.7492 1.3655 0.7881 0.7882 2.7597 3.4847 2.3776 0.7736 0.7727 0.7671 1.3724 0.8387 0.9091 1.3623 1.1631 1.3323 1.0029 1.0414 1.3386 1.1593 1.1178 1.1145 2.4611 0.8654 0.8669 0.9399 0.9382 1.3536 1.3563 3.3656 1.2975 1.8292 1.7661 3.7798 1.8173 2.8150 1.3623 1.3859 7.3159 7.7756 7.9261 3.5727 1.4123 1.4771 1.5558 2.5105 2.8198 2.8222 1.3617 1.4322 1.5410 1.4331 1.4230 1.5310 2.9703 2.9818 13.2182 9.3338 9.9780 8.2477 8.2638 9.6473 9.0523 9.0634 8.8244 8.8988 5.4257 5.4275 5.5120 6.0273 6.0282 6.1701 6.1679 6.1580 6.1450 6.1451 6.2504 6.2396 6.2503 6.2502 6.2816 6.2816 6.2860 6.2866 6.3517 6.3518 6.4224 6.4226 6.5135 6.5137 0.0253 1.0430 0.2767 0.1853 0.4757 0.5892 1.9844 0.0751 0.1774 0.5724 0.0456 0.2284 0.9464 9.1011 1.1482 1.8020 3.4407 2.6852 0.2399 0.0230 0.7951 1.1297 2.0086 0.2315 2.3600 15.8079 0.1991 0.0249 0.0121 3.8955 0.0298 0.0401 16.8487 0.5161 0.9409 21.0469 7.2671 0.9902 70.8110 10.7368 8.8095 0.2564 0.0502 0.1254 3.5456 5.7302 17.5019 8.9778 61.6694 44.3950 15.2012 56.0483 1.0081 33.8898 7.0584 0.4884 0.0425 1.7779 16.1943 16.5821 6.7375 4.3504 0.0283 0.0090 3.2504 0.1358 0.2006 50.2935 2.3226 43.6627 0.3979 6.5206 0.6965 1.4958 67.6994 31.2753 7.5435 1.8952 15.3195 0.0159 8.8947 38.1330 14.3294 4.0762 12.4018 375.7692 0.8133 3.6645 30.8573 5.8608 26.6887 14.3734 30.1106 12.7058 88.6502 11.5609 1.8065 99.4013 27.4974 76.0046 29.6157 0.2325 4.9586 35.6142 16.4223 7.5087 7.0071 27.5254 167.6441 16.1589 47.5133 2.7694 29.0065 0.0355 51.5024 33.6812 9.4285 45.1607 17.9255 57.3780 320.2562 41.4829 32.2036 5.3128 235.5699 1.3453 0.6734 396.2894 79.1183 57.7728 16.9485 10.7394 4.0049 43.7029 12.3763 15.4992 23.6202 0.2613 1.5419 27.8191 23.0565 4.3952 5.6239 4.3285 7.3734 2.3850 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