Gaussian 09 GINC-KIMIK2027 CBGUSER 000195168 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 1 1 AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13961.inp" -scrdir="/scratch/" chk=000195168.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 000195168 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 5 6 10 11 12 13 14 7 25 26 8 27 28 9 29 30 9 31 32 33 34 35 36 37 38 39 15 17 16 18 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4613 1.4081 1.2106 1.537 1.5356 1.5119 1.5157 1.3908 1.46 1.4548 1.5252 1.1129 1.1209 1.5281 1.1238 1.1123 1.5325 1.1212 1.1078 1.5323 1.1079 1.1172 1.1156 1.1059 1.1069 1.1062 1.1064 1.1065 1.1077 1.4048 1.4026 1.4053 1.4035 1.3965 1.0896 1.3961 1.0913 1.3978 1.0911 1.3972 1.09 1.3992 1.0914 1.3996 1.0918 1.398 1.0914 1.3983 1.0905 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 10 12 12 13 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 1 1 1 7 7 8 3 3 3 34 34 35 3 3 3 37 37 38 1 1 2 4 4 15 4 4 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 3 3 3 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 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 12 6 10 11 10 11 11 13 14 14 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 7 8 33 8 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 4 4 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 115.972 110.2332 110.4395 108.5385 110.4925 108.4842 108.5901 119.7929 121.6931 118.2124 112.1844 109.4499 108.1544 110.8631 108.7163 107.3119 112.3355 108.3465 109.4971 108.2474 110.8757 107.3738 111.3793 109.1034 112.5305 108.8396 110.5252 104.1529 111.0275 112.5516 108.4503 110.298 109.2728 105.0109 109.0541 102.5501 108.5948 111.5453 111.6611 112.9503 111.785 111.4973 111.7407 107.1711 107.3244 107.0469 111.8461 111.8184 111.6656 106.979 107.1129 107.1199 120.258 109.8913 129.7501 118.7748 119.957 121.2654 118.1696 120.7784 121.0512 118.8802 121.125 119.9945 119.0136 120.5042 120.4687 118.8538 121.1028 120.0273 119.0473 120.3006 120.6473 120.483 119.5817 119.9343 120.4217 119.6358 119.9394 120.5279 119.4858 119.9861 120.4132 119.6874 119.8841 119.985 119.9757 120.0384 120.0524 119.8939 120.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 12 12 12 9 9 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 13 13 14 14 12 12 14 14 12 12 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 13 13 13 13 13 13 13 14 14 14 14 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 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 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 23 23 23 23 24 24 24 24 7 8 33 2 4 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 15 17 15 17 16 18 16 18 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 1 8 33 1 8 33 1 8 33 1 7 33 1 7 33 1 7 33 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 76.9275 -164.7183 -44.9578 -0.2266 -176.9248 -54.526 -178.0223 65.3681 67.8547 -55.6416 -172.2512 -173.2106 63.293 -53.3165 54.7546 -64.7763 178.4065 -67.5949 172.8742 56.057 173.4725 53.9416 -62.8756 179.3555 -60.703 59.0497 -58.4159 61.5255 -178.7218 60.4523 -179.6063 -59.8536 -179.7336 -59.7739 60.2412 60.4836 -179.5567 -59.5416 -59.6411 60.3186 -179.6663 -172.1868 11.5232 1.392 -174.898 140.7019 -39.8876 -33.0988 146.3117 130.3611 -49.9632 -55.9622 123.7134 54.987 175.1579 -69.7661 177.6876 -62.1416 52.9344 -64.5791 55.5918 170.6677 -55.2256 68.9727 -175.2936 64.3631 -171.4386 -55.7049 -178.1048 -53.9065 61.8272 57.8859 -54.6663 177.8967 -62.4405 -174.9927 57.5704 -176.2442 71.2037 -56.2333 -61.9699 54.6115 -178.6512 172.561 -70.8576 55.8797 57.6079 174.1894 -59.0734 178.6196 -1.6055 -0.7829 178.992 -178.9021 2.5575 0.4934 -178.0469 179.5805 0.9076 -0.0943 -178.7672 -179.7158 -0.5053 -0.0495 179.161 0.4525 -179.9074 -179.325 0.3151 0.2551 -179.1104 178.9285 -0.437 0.13 -179.7189 178.6865 -1.1624 0.0339 178.6092 -179.1737 -0.5985 0.1547 179.7969 -179.4841 0.158 -0.2728 -179.1079 179.0907 0.2557 -0.4519 179.9061 179.3963 -0.2457 0.1258 178.9591 -178.4467 0.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16576 LenP2D= 51653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.96D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00229 0.00232 0.00491 0.00546 0.00570 0.00660 0.01009 0.01301 0.01694 0.01831 0.01887 0.01892 0.01959 0.02055 0.02061 0.02088 0.02092 0.02102 0.02107 0.02109 0.02112 0.02113 0.02116 0.02119 0.02126 0.02132 0.02158 0.02240 0.02345 0.03011 0.03900 0.04098 0.04317 0.04601 0.04770 0.04784 0.04858 0.04936 0.05460 0.05687 0.05769 0.05794 0.05815 0.06165 0.06400 0.06751 0.07082 0.07972 0.08072 0.08120 0.08273 0.08363 0.08623 0.09249 0.12122 0.13001 0.14213 0.14647 0.14859 0.15038 0.15741 0.15945 0.15981 0.15990 0.15998 0.16000 0.16001 0.16002 0.16004 0.16009 0.16015 0.16022 0.16047 0.16184 0.18128 0.19692 0.21098 0.21751 0.22001 0.22005 0.23013 0.23085 0.23660 0.24707 0.25051 0.25321 0.26795 0.27791 0.28442 0.28542 0.28944 0.29454 0.30018 0.30387 0.30991 0.31276 0.31370 0.31588 0.31797 0.32038 0.32278 0.32339 0.32762 0.32820 0.32842 0.32908 0.32968 0.32990 0.33010 0.33043 0.33794 0.34529 0.34615 0.34642 0.34656 0.34662 0.34748 0.34758 0.34797 0.34827 0.34922 0.36038 0.37751 0.38623 0.41057 0.41410 0.41731 0.41761 0.44696 0.45078 0.45321 0.45399 0.45659 0.45894 0.46183 0.47503 0.49082 0.51251 0.86538 0.93201 RFO step: Lambda=-5.58189040D-08. 1 2 3 0.00176228 0.00000166 0.00000000 0.00000097 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.80651 2.71062 2.37240 2.93474 2.93356 2.88059 2.88384 2.61618 2.75666 2.76410 2.89959 2.08487 2.08485 2.90284 2.08404 2.08483 2.91605 2.08683 2.08931 2.90393 2.08823 2.08608 2.08423 2.08045 2.07452 2.08054 2.08098 2.08106 2.08040 2.68444 2.68455 2.67105 2.66805 2.66485 2.06511 2.67285 2.07070 2.66768 2.05953 2.67137 2.06899 2.66891 2.06940 2.67566 2.07030 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1.90133 1.92129 1.90039 1.91266 1.91637 1.91171 1.90627 1.90569 1.90145 1.91628 1.91579 1.91821 2.11294 1.91473 2.25546 2.06136 2.13537 2.08644 2.08091 2.09559 2.10646 2.09648 2.10689 2.07981 2.08714 2.08605 2.10942 2.08546 2.10302 2.09460 2.08638 2.08728 2.10949 2.10540 2.07954 2.09824 2.09571 2.09137 2.09570 2.11530 2.07337 2.09452 2.09787 2.08996 2.09519 2.07728 2.10242 2.10348 2.09266 2.09577 2.09443 1.44745 -2.76406 -0.65972 0.04290 -3.08880 -0.92777 -3.08865 1.16606 1.21115 -0.94974 -2.97821 -2.99063 1.13168 -0.89679 0.92651 -1.16289 3.08472 -1.21140 2.98239 0.94681 2.99010 0.90070 -1.13487 3.13215 -1.05339 1.04252 -1.02323 1.07441 -3.11287 1.05424 -3.13130 -1.03540 -3.13784 -1.04222 1.05286 1.06795 -3.11961 -1.02453 -1.03562 1.06001 -3.12811 -3.12703 0.02550 0.03128 -3.09938 2.99876 -0.14895 -0.15954 2.97595 1.69374 -1.47065 -1.43203 1.68677 0.96865 3.05659 -1.18560 3.07340 -1.12184 0.91914 -1.08217 1.00578 3.04677 -0.97060 1.18305 -3.05698 1.08593 -3.04360 -1.00044 -3.07328 -0.91962 1.12353 1.01635 -0.98357 3.11048 -1.05869 -3.05861 1.03544 -3.09188 1.19138 -0.99775 -1.06008 0.98459 -3.12804 3.04572 -1.19279 0.97776 1.00224 3.04691 -1.06572 3.13251 -0.01310 -0.00315 3.13443 -3.13274 0.02446 0.00266 -3.12333 3.13500 0.02954 0.01635 -3.08911 -3.13687 -0.00464 -0.01841 3.11382 0.00039 3.13869 -3.13726 0.00104 -0.00287 -3.11385 3.10209 -0.00888 0.00060 -3.13949 3.12667 -0.01342 0.00702 3.12941 -3.12509 -0.00270 0.00284 3.14074 -3.13543 0.00248 -0.00834 -3.12255 3.10256 -0.01164 -0.00335 -3.14125 3.13673 -0.00117 0.00626 3.12049 -3.11607 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000013 0.009572 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.861053e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 12 12 5 6 10 11 12 13 14 7 25 26 8 27 28 9 29 30 9 31 32 33 34 35 36 37 38 39 15 17 16 18 19 40 20 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4851 1.4344 1.2554 1.553 1.5524 1.5243 1.5261 1.3844 1.4588 1.4627 1.5344 1.1033 1.1033 1.5361 1.1028 1.1032 1.5431 1.1043 1.1056 1.5367 1.105 1.1039 1.1029 1.1009 1.0978 1.101 1.1012 1.1012 1.1009 1.4205 1.4206 1.4135 1.4119 1.4102 1.0928 1.4144 1.0958 1.4117 1.0899 1.4136 1.0949 1.4123 1.0951 1.4159 1.0956 1.4122 1.0953 1.4156 1.0951 1.0945 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 10 12 12 13 3 3 3 7 7 25 3 3 3 8 8 27 5 5 5 9 9 29 6 6 6 9 9 31 1 1 1 7 7 8 3 3 3 34 34 35 3 3 3 37 37 38 1 1 2 4 4 15 4 4 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 3 3 3 3 3 3 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 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 12 6 10 11 10 11 11 13 14 14 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 7 8 33 8 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 4 4 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 114.9982 109.6983 110.6887 108.4456 110.7845 108.3774 108.7781 123.4492 118.3224 118.2219 112.9445 106.5897 105.553 112.3203 109.7915 109.3552 112.8556 106.1009 106.5911 109.3357 112.2428 109.4837 110.7616 108.0317 112.157 109.2629 110.0819 106.3949 110.9013 112.2896 107.2369 109.9065 109.5222 106.839 108.7625 104.6141 109.2996 111.0254 110.5129 112.4 108.9368 110.082 108.8849 109.5879 109.7991 109.5343 109.2212 109.1873 108.9443 109.7947 109.7672 109.9055 121.0643 109.7046 129.2282 118.1066 122.3475 119.5449 119.2248 120.0706 120.6914 120.1201 120.7125 119.167 119.5835 119.5198 120.8637 119.4878 120.4994 120.0065 119.541 119.593 120.8638 120.6294 119.15 120.2204 120.0758 119.828 120.073 121.197 118.796 120.0069 120.1981 119.746 120.0467 119.0203 120.4599 120.5194 119.9013 120.077 120.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 12 12 12 9 9 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 13 13 14 14 12 12 14 14 12 12 13 13 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 13 13 13 13 13 13 13 13 14 14 14 14 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 9 9 9 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 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 9 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 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 23 23 23 23 24 24 24 7 8 33 2 4 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 2 1 2 15 17 15 17 16 18 16 18 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 1 8 33 1 8 33 1 8 33 1 7 33 1 7 33 1 7 33 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 23 44 23 44 24 45 24 45 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 82.9273 -158.3769 -37.8084 2.492 -176.9343 -53.151 -176.9612 66.815 69.403 -54.4072 -170.631 -171.3426 64.8472 -51.3766 53.0754 -66.6373 176.732 -69.4218 170.8656 54.2348 171.3093 51.5966 -65.0342 179.4425 -60.3712 59.717 -58.6386 61.5476 -178.3642 60.3888 -179.4249 -59.3367 -179.7947 -59.7242 60.3144 61.178 -178.7514 -58.7128 -59.3461 60.7245 -179.2369 -179.1456 1.4888 1.8035 -177.5622 171.6557 -8.7137 -9.2924 170.3382 97.1519 -84.1619 -81.9494 96.7368 55.5017 175.1349 -67.9245 176.096 -64.2709 52.6697 -62.0004 57.6328 174.5734 -55.6059 67.7916 -175.1449 62.2242 -174.3782 -57.3147 -176.0807 -52.6832 64.3803 58.2236 -56.3615 178.2092 -60.6681 -175.2532 59.3176 -177.1627 68.2522 -57.177 -60.7345 56.4162 -179.2179 174.5086 -68.3407 56.0252 57.426 174.5766 -61.0574 179.467 -0.7562 -0.1743 179.6025 -179.4805 1.4291 0.145 -178.9455 179.611 1.6814 0.9332 -176.9965 -179.7206 -0.2527 -1.0539 178.4139 0.0214 179.8302 -179.7589 0.0499 -0.1617 -178.4093 177.7395 -0.5082 0.0371 -179.8788 179.1321 -0.7838 0.4044 179.2995 -179.0565 -0.1614 0.1589 179.9491 -179.6479 0.1423 -0.4773 -178.9051 177.7661 -0.6618 -0.1888 -179.9789 179.7261 -0.064 0.3557 178.7847 -178.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2261999999998 AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272922 0.000000 3.441610 5.141820 0.000000 2.291216 2.356515 5.347706 0.000000 2.901973 4.055761 1.536955 4.532124 0.000000 2.812109 4.896601 1.535596 4.852037 2.520469 0.000000 2.438473 3.064464 2.541424 4.254707 1.525226 2.949440 0.000000 2.335878 4.120747 2.544962 4.600097 2.955716 1.528142 2.534040 0.000000 1.461269 2.671521 2.971452 3.636484 2.525703 2.522607 1.532534 1.532298 0.000000 4.562000 6.028306 1.511900 6.636648 2.504206 2.503888 3.076902 3.078472 3.666719 0.000000 4.425244 6.200564 1.515747 5.954034 2.478124 2.476172 3.850142 3.853044 4.316075 2.458551 0.000000 1.408087 1.210601 4.623092 1.390806 3.723188 4.195156 3.085214 3.647557 2.433143 5.726370 5.529997 0.000000 3.663153 2.918020 6.738897 1.460049 5.788680 6.305804 5.416298 5.972307 4.890111 8.001618 7.315384 2.466577 0.000000 2.635776 3.643336 5.154334 1.454773 4.672171 4.508748 4.780917 4.625633 4.092813 6.574541 5.471601 2.485291 2.501271 0.000000 4.661818 4.193007 7.769190 2.465724 6.971515 7.166675 6.669087 6.877690 5.976244 9.088745 8.243003 3.642368 1.404786 2.913731 0.000000 3.793573 4.664005 5.694312 2.453897 5.185362 5.284166 5.603772 5.700933 5.197815 7.187709 5.666450 3.598656 3.048453 1.405332 3.259217 0.000000 4.335572 2.878707 7.232491 2.478769 6.054358 7.030670 5.553821 6.612809 5.312961 8.385599 7.877531 2.968784 1.402614 3.718166 2.446632 4.111698 0.000000 2.682067 4.260365 4.990479 2.485094 4.904214 3.981543 4.992751 4.090169 3.997482 6.340487 5.348537 3.074034 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3.505491 2.680956 2.727315 5.307683 7.382818 5.368648 8.134643 5.548993 8.244362 5.215352 9.537816 5.555834 9.630172 5.220114 10.222603 5.389683 4.269830 3.754894 1.801388 0.000000 2.704941 2.705382 3.507007 4.011637 2.150085 3.947894 1.104303 3.488563 2.173708 4.127276 4.637206 2.890752 4.985719 4.679733 6.261977 4.891572 5.049465 5.622780 7.347765 5.968022 6.353855 6.577338 7.398714 6.728046 2.545950 2.464690 4.130524 4.990778 0.000000 3.425578 3.960930 2.920658 5.341454 2.203719 3.434683 1.105613 2.855345 2.185215 2.911586 4.328716 4.113897 6.484815 5.799791 7.742744 6.060680 6.623872 6.459426 8.909928 6.912477 7.964523 7.261339 9.018943 7.466239 2.537984 3.106103 4.074788 4.253793 1.769491 0.000000 3.369092 4.792940 2.920695 5.649257 3.431282 2.206452 2.851934 1.105042 2.176905 2.913488 4.329437 4.555802 7.002557 5.727744 8.079477 6.290770 7.478848 5.767825 9.386589 6.826117 8.878523 6.345297 9.753245 6.848196 4.252458 4.070634 3.103277 2.540227 3.857358 2.726581 0.000000 2.595674 4.352749 3.499366 4.635248 3.942802 2.140847 3.491248 1.103906 2.171128 4.123786 4.626524 3.805228 5.997526 4.535942 6.905298 5.326554 6.684677 4.268138 8.237214 5.799915 8.053625 4.844809 8.755553 5.582080 4.987025 4.122220 2.444418 2.534866 4.317634 3.865604 1.773829 0.000000 2.122458 2.395691 4.027351 3.913215 3.493790 3.507214 2.188696 2.206716 1.102925 4.553524 5.412293 2.581939 5.024010 4.583714 6.289016 5.402128 5.203647 4.953940 7.448894 6.388493 6.564825 6.012373 7.579406 6.654165 4.361808 3.787003 3.794484 4.377811 2.513327 2.512959 2.525708 2.550528 0.000000 5.297166 7.078717 2.150554 7.454566 3.482397 2.744934 4.116136 3.514792 4.458449 1.100926 2.704732 6.620597 8.869429 7.120120 9.783783 7.058176 9.512460 7.302798 11.144268 7.159177 10.908600 7.397118 11.666614 7.323765 3.691071 4.260229 3.685486 2.427693 5.151193 3.902124 3.210394 4.322111 5.259180 0.000000 4.509188 5.840710 2.162854 6.722043 2.773974 2.785073 2.796806 2.807302 3.330837 1.097791 3.442967 5.656329 8.059633 6.742051 9.157723 6.867919 8.474530 7.098924 10.453030 7.319375 9.864705 7.533250 10.781866 7.635956 3.023843 3.790059 3.800390 3.038198 3.805192 2.267204 2.281144 3.817446 3.931857 1.796538 0.000000 5.326431 6.738332 2.149921 7.307023 2.751598 3.482322 3.526551 4.122325 4.469556 1.100975 2.695109 6.432626 8.609495 7.159951 9.604797 6.922674 9.089713 7.677188 10.885489 7.210059 10.437422 7.933326 11.273667 7.709142 2.436205 3.684792 4.265184 3.686208 4.340774 3.223208 3.910566 5.152008 5.265409 1.801476 1.795984 0.000000 5.126738 7.233766 2.155928 6.828073 3.461150 2.725719 4.708981 4.199069 4.971383 2.700896 1.101208 6.426974 8.207112 6.087509 8.830365 5.658123 9.113691 6.266003 10.194772 5.373340 10.438711 6.006366 10.939648 5.554202 3.721738 3.621905 2.934972 2.492589 5.569208 5.042681 4.534651 4.815152 6.022453 2.456926 3.713015 3.031635 0.000000 5.136168 6.878020 2.155523 6.642603 2.714496 3.459472 4.189230 4.706892 4.964061 2.711954 1.101249 6.209926 7.900403 6.111705 8.606777 5.468089 8.646114 6.677392 9.885881 5.424857 9.919445 6.637655 10.493648 6.038110 2.479680 2.908392 3.624471 3.727840 4.812920 4.527902 5.045925 5.558074 6.009717 3.062826 3.716019 2.458475 1.801882 0.000000 4.100259 6.125305 2.152135 5.391181 2.715704 2.700348 4.096068 4.086408 4.378198 3.436416 1.100898 5.207528 6.682812 4.600656 7.230108 3.970254 7.635443 5.021881 8.557809 3.767838 8.899343 4.859217 9.322158 4.252655 3.101112 2.341930 2.334930 3.081599 4.705511 4.776039 4.767949 4.680296 5.480805 3.705748 4.283651 3.705188 1.801290 1.802852 0.000000 4.773716 4.932901 7.543488 2.688472 6.873098 6.970808 6.879071 6.975735 6.231847 8.991762 7.722931 4.065197 2.190408 2.442969 1.092812 2.906171 3.451146 2.861280 2.164470 3.637441 3.908651 3.602302 3.434352 3.940976 7.623771 5.914370 6.025807 7.773390 6.578957 7.948550 8.037000 6.747263 6.532894 9.557251 9.125898 9.509578 8.398705 8.320625 6.808427 0.000000 3.622377 4.425847 5.139304 2.687190 4.308881 5.173875 4.842696 5.625620 4.855042 6.595228 5.068161 3.456211 3.268446 2.173670 3.505998 1.095765 4.292359 3.441765 4.638946 2.188930 5.251294 3.925549 5.410338 3.450264 4.800960 3.227295 4.319456 6.072062 4.576008 5.930408 6.630476 5.899842 5.563008 7.266127 6.946475 6.853444 5.936211 5.403360 4.168707 3.277906 0.000000 4.113909 2.139674 7.163287 2.769959 5.955715 6.922909 5.130996 6.225730 4.817969 8.177887 8.014254 2.693321 2.185742 4.209223 3.446907 4.945386 1.089856 5.155200 3.918473 6.340215 2.172429 6.503970 3.443335 7.010619 6.528686 5.494487 6.528841 7.972923 4.349321 5.882781 6.922911 6.334041 4.523624 9.056306 7.864876 8.563595 8.920098 8.394597 7.554462 4.360687 4.654129 0.000000 3.236624 4.319562 6.033376 2.703740 5.876887 4.915183 5.692506 4.691993 4.487784 7.319923 6.508721 3.290010 3.508850 2.172295 3.674005 3.442027 4.690864 1.094865 4.926092 3.927173 5.715976 2.187473 5.829993 3.449829 6.908104 5.220086 4.099356 5.502883 5.862268 6.614791 5.707318 4.084997 4.753157 7.659520 7.324122 8.130572 6.912393 7.408943 5.822381 3.225644 4.336394 5.044118 0.000000 6.918211 6.398710 9.826379 4.634738 8.968108 9.345592 8.837481 9.219251 8.289812 11.240794 10.031941 5.896277 3.439683 4.838249 2.166153 5.158222 3.923773 5.274593 1.095082 5.867905 3.431135 5.971439 2.179625 6.246502 9.608261 8.027212 8.445394 10.196970 8.321747 9.865731 10.232427 8.997609 8.407265 11.889074 11.309565 11.684434 10.775987 10.524849 9.119416 2.476180 5.191358 5.013498 5.414783 0.000000 5.109623 6.603112 5.596663 4.656435 5.399335 5.539780 6.373588 6.493142 6.284478 7.075415 4.903100 5.453731 5.347537 3.436608 5.127628 2.177684 6.587490 3.927669 6.215229 1.095557 7.454245 3.444107 7.306975 2.181657 5.857645 4.359913 4.538125 6.077678 6.456945 7.400461 7.511333 6.646449 7.186216 7.431673 7.716994 7.352281 5.433490 5.311753 3.806285 4.394876 2.521497 7.051394 5.022172 6.400697 0.000000 6.485272 4.613522 9.541147 4.682099 8.289770 9.313937 7.564506 8.673016 7.295074 10.606704 10.258288 5.054537 3.433080 5.925587 3.911198 6.521373 2.163788 6.794719 3.429899 7.827430 1.095262 8.056042 2.177412 8.515204 8.768131 7.724265 8.813140 10.353791 6.707554 8.301790 9.391959 8.699326 6.973087 11.495584 10.326874 10.933540 11.187620 10.583500 9.687540 5.003897 6.145996 2.484379 6.659572 4.342288 8.438593 0.000000 4.843460 6.530759 6.433559 4.663318 6.723442 5.302284 7.044633 5.703849 6.005964 7.761557 6.389172 5.348329 5.494100 3.433267 5.238960 3.925393 6.850656 2.175716 6.427199 3.443694 7.784854 1.095099 7.618342 2.180728 7.687429 5.992928 4.332233 5.512288 7.427720 7.963198 6.711289 5.101933 6.578322 7.822796 8.063491 8.562703 6.493730 7.351591 5.576842 4.350270 5.020275 7.312280 2.518656 6.577444 4.349679 8.816240 0.000000 7.611422 6.304097 10.688862 5.395046 9.576146 10.346293 9.141333 9.943809 8.741983 11.953930 11.138712 6.294288 3.937140 6.188627 3.444542 6.630536 3.451166 6.867945 2.181724 7.668392 2.182283 7.874900 1.094528 8.240168 10.111391 8.789584 9.621618 11.316485 8.399281 10.038286 10.824655 9.830140 8.610841 12.748925 11.844794 12.320615 12.005730 11.523804 10.367520 4.336664 6.383309 4.345469 6.829999 2.518366 8.201576 2.515827 8.549089 0.000000 5.587964 7.422165 6.223439 5.379527 6.512258 5.592477 7.323461 6.519459 6.757445 7.636962 5.616620 6.167577 6.193938 3.916927 5.823526 3.444442 7.593664 3.444030 6.970685 2.181423 8.492255 2.180360 8.236518 1.095222 7.230169 5.631965 4.537232 5.796191 7.664588 8.293925 7.538891 6.299551 7.596957 7.701082 8.234716 8.192994 5.737033 6.370430 4.616209 4.842601 4.357285 8.100715 4.355450 7.015120 2.513794 9.551065 2.511582 9.138859 0.000000 0.4064736 0.1544645 0.1263339 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16546 LenP2D= 51457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.03823202425 -1034.97596823916 0.062263785084 -1035.31839635390 -0.342428114735 -1035.32430001465 -0.005903660758 -1035.44958187165 -0.125281857000 -1035.48141004090 -0.031828169247 -1035.48252761441 -0.001117573509 -1035.48276153756 -0.000233923149 -1035.48277422740 -0.000012689844 -1035.48271827411 0.000055953290 -1035.48271843937 -0.000000165255 -1035.48271895368 -0.000000514317 -1035.48271919503 -0.000000241344 -1035.48271923562 -0.000000040587 -1035.48271923928 -0.000000003668 -1035.48271923943 -0.000000000151 -1035.48271923951 -0.000000000072 -1035.48271924 17 1.030849949489e+03 -6.634303892555e+03 2.445284281613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.07844805e+00 -6.02152258e-01 1.55287271e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001969837 -0.012688627 0.004280186 -0.007266159 0.063531187 -0.019919649 0.005369563 -0.006203573 0.009406717 -0.003759106 0.000067573 -0.006466230 -0.014849902 0.007893148 0.009277490 -0.012787079 -0.016115829 -0.006396590 -0.003549874 0.018740649 -0.001787918 0.003033432 0.000446572 -0.015609415 0.000723982 0.003226217 -0.009515983 0.017871110 0.009752524 -0.007897850 0.001013164 -0.012115744 0.017339375 -0.003465561 -0.052624896 0.021358791 0.015610340 -0.003838319 0.001676324 0.000611483 0.014705913 -0.003403169 0.002085488 -0.005505585 -0.001155254 -0.002851445 0.006264765 0.001831811 0.005417277 0.006509300 0.002622332 -0.001450588 0.000169828 -0.006909377 -0.009114535 -0.006870672 -0.002206574 -0.004304025 -0.004634872 0.011599922 -0.001434281 0.010832010 0.001730774 0.005838583 -0.007169517 -0.007317751 -0.012038077 0.004298342 0.000283164 0.001210817 -0.012505713 0.005463929 0.002153504 -0.006563953 -0.004242227 0.011177486 -0.001138194 -0.004221281 0.010567799 0.007353719 0.000515182 0.000312610 0.006247044 0.005113115 0.005857385 -0.008511161 -0.000590008 0.000524406 -0.002553430 -0.000147929 -0.000456919 0.000261190 0.001990446 0.002501375 0.003472441 0.007200447 0.004913045 -0.002585059 0.006080097 -0.006316128 -0.002388613 0.001577920 -0.003760623 -0.003803175 0.004031343 -0.006269915 -0.002465128 0.001520657 -0.000725771 0.003774798 -0.005687665 -0.000685050 0.003873892 -0.005593022 0.000466306 0.004283938 -0.006056886 0.001574667 -0.002599890 -0.000302166 -0.000577188 0.002300072 0.000320231 0.000081657 -0.000871952 0.000664903 -0.001078146 0.000169380 -0.001426438 -0.001785362 -0.001586637 -0.000680241 -0.000688747 -0.000601543 0.002107338 -0.000412670 0.002316126 0.000646206 0.001242579 -0.002497387 -0.002213980 -0.002873684 0.001004683 0.000110031 0.000372937 -0.003055839 0.000998874 0.063531187 0.009505282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.49618961471 -1035.49627978996 -0.000090175253 -1035.49668847347 -0.000408683506 -1035.49668228079 0.000006192675 -1035.49669068568 -0.000008404884 -1035.49669049363 0.000000192048 -1035.49669079595 -0.000000302318 -1035.49669079887 -0.000000002927 -1035.49669079973 -0.000000000852 -1035.49669079966 0.000000000060 -1035.49669079972 -0.000000000057 -1035.49669080 11 1.030205438738e+03 -6.603012514246e+03 2.430029770251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.909638 -18.852813 -14.277044 -14.153724 -10.149203 -10.099191 -10.098003 -10.097197 -10.096685 -10.090639 -10.053407 -10.048266 -10.045086 -10.036065 -10.014593 -10.013457 -10.011803 -10.011295 -10.011002 -9.982027 -9.978818 -9.977045 -9.976040 -9.973820 -1.115344 -1.078618 -1.034678 -0.982818 -0.886073 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57.408419 57.370117 57.392131 57.393598 57.392784 57.395968 57.397287 57.382503 57.381991 80.069817 80.070142 105.847401 105.840211 1.030205438738D+03 PT13237.300S Thu Nov 2 02:04:20 2017 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.346367 -0.219571 -0.054656 -0.360542 -0.363298 -0.382123 -0.526510 -0.501411 -0.011323 -0.591029 -0.576277 0.243512 0.408207 0.373532 -0.370533 -0.384197 -0.355045 -0.334530 -0.210802 -0.208491 -0.222879 -0.247015 -0.240718 -0.251434 0.273341 0.288893 0.312176 0.270245 0.308239 0.254272 0.248562 0.267619 0.307758 0.272712 0.277103 0.272995 0.269826 0.269855 0.282082 0.270846 0.281868 0.271846 0.257938 0.242995 0.248846 0.242067 0.245622 0.246174 0.249622 1.00000 -10.09919 -10.09800 -10.09720 -10.09669 -10.09064 -10.05341 -10.04827 -10.04509 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AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000195168 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 1 1 AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15106.inp" -scrdir="/scratch/" chk=000195168-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 000195168 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000480 0.000091 0.085165 0.024664 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.807897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.2805641618 290 676 290 87 87 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343500 0.000000 3.481239 5.337416 0.000000 2.305050 2.385585 5.459622 0.000000 2.913549 4.280020 1.552995 4.624708 0.000000 2.856054 5.014336 1.552372 4.957103 2.539070 0.000000 2.461923 3.236439 2.573729 4.313766 1.534398 2.967860 0.000000 2.391383 4.156998 2.573312 4.666830 2.965951 1.536117 2.538534 0.000000 1.485140 2.723785 3.001454 3.661821 2.532624 2.530886 1.543106 1.536696 0.000000 4.642137 6.238240 1.524341 6.766105 2.531422 2.532367 3.137982 3.138841 3.741710 0.000000 4.430194 6.403362 1.526061 6.048268 2.498077 2.496499 3.882629 3.882218 4.332908 2.479945 0.000000 1.434401 1.255422 4.741044 1.384423 3.837965 4.281696 3.170646 3.693357 2.462441 5.867041 5.632171 0.000000 3.705709 2.992583 6.845342 1.458763 5.879565 6.412115 5.498790 6.063382 4.953873 8.134852 7.387082 2.504187 0.000000 2.563118 3.654580 5.138144 1.462698 4.615282 4.533454 4.724080 4.643172 4.044130 6.581882 5.421854 2.444904 2.507091 0.000000 4.754038 4.392263 7.738043 2.469504 6.889580 7.243644 6.710194 7.072044 6.127443 9.123815 8.069626 3.758583 1.420544 2.827423 0.000000 3.312913 4.508404 5.002261 2.481163 4.449332 4.738920 4.962219 5.222908 4.670358 6.510868 4.930146 3.357842 3.287887 1.413457 3.397122 0.000000 4.395572 2.861914 7.532278 2.522639 6.390473 7.219302 5.763335 6.668849 5.364260 8.682458 8.227670 2.987652 1.420603 3.823925 2.454845 4.533422 0.000000 3.087738 4.453066 5.550808 2.490466 5.380368 4.593415 5.458782 4.684147 4.467830 6.947888 5.820541 3.266020 3.419494 1.411874 3.486194 2.455286 4.746980 0.000000 6.072217 5.360878 9.080388 3.769495 8.146088 8.633124 7.908493 8.408082 7.386066 10.447464 9.405497 4.950303 2.452964 4.233638 1.410179 4.677901 2.828747 4.830440 0.000000 4.275172 5.814412 5.275893 3.777338 5.078726 4.969244 5.857020 5.762269 5.547293 6.793036 4.842309 4.611729 4.566092 2.443851 4.401508 1.414412 5.878043 2.832494 5.608038 0.000000 5.796366 4.207728 8.906539 3.800553 7.731252 8.612080 7.128586 8.073801 6.770436 10.067229 9.539784 4.395788 2.446477 4.946673 2.815975 5.549215 1.411677 5.796484 2.433981 6.817426 0.000000 4.100813 5.769878 5.794847 3.782072 5.907464 4.827778 6.279917 5.276674 5.375433 7.209369 5.742226 4.543479 4.661069 2.441277 4.470782 2.830430 6.043445 1.413626 5.736382 2.450929 7.019749 0.000000 6.521992 5.298907 9.612765 4.300580 8.527007 9.252330 8.101435 8.860243 7.674183 10.883910 10.081367 5.219133 2.842614 5.126789 2.452074 5.623991 2.460201 5.847219 1.412324 6.717963 1.412241 6.906059 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4.352749 3.499367 4.635248 3.942803 2.140848 3.491249 1.103906 2.171129 4.123786 4.626524 3.805228 5.997526 4.535941 6.905297 5.326554 6.684677 4.268138 8.237214 5.799916 8.053625 4.844809 8.755553 5.582080 4.987025 4.122220 2.444418 2.534866 4.317634 3.865605 1.773830 0.000000 2.122459 2.395691 4.027351 3.913215 3.493790 3.507215 2.188696 2.206716 1.102925 4.553524 5.412294 2.581939 5.024010 4.583714 6.289016 5.402128 5.203647 4.953940 7.448894 6.388494 6.564825 6.012374 7.579406 6.654165 4.361808 3.787003 3.794484 4.377811 2.513326 2.512959 2.525709 2.550528 0.000000 5.297166 7.078717 2.150554 7.454567 3.482397 2.744934 4.116137 3.514792 4.458449 1.100926 2.704732 6.620597 8.869429 7.120120 9.783783 7.058177 9.512460 7.302798 11.144268 7.159178 10.908600 7.397118 11.666614 7.323766 3.691072 4.260230 3.685486 2.427693 5.151193 3.902125 3.210394 4.322112 5.259180 0.000000 4.509188 5.840710 2.162854 6.722043 2.773974 2.785073 2.796806 2.807301 3.330836 1.097790 3.442967 5.656328 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8.606777 5.468090 8.646114 6.677392 9.885881 5.424858 9.919446 6.637655 10.493648 6.038110 2.479680 2.908393 3.624472 3.727840 4.812920 4.527902 5.045925 5.558075 6.009717 3.062827 3.716019 2.458475 1.801882 0.000000 4.100258 6.125305 2.152134 5.391181 2.715704 2.700347 4.096069 4.086408 4.378197 3.436417 1.100899 5.207528 6.682812 4.600655 7.230107 3.970254 7.635442 5.021880 8.557808 3.767838 8.899343 4.859216 9.322158 4.252655 3.101112 2.341930 2.334929 3.081599 4.705511 4.776039 4.767949 4.680296 5.480805 3.705749 4.283651 3.705187 1.801291 1.802852 0.000000 4.773716 4.932902 7.543487 2.688472 6.873098 6.970808 6.879072 6.975736 6.231847 8.991762 7.722932 4.065198 2.190408 2.442969 1.092811 2.906171 3.451145 2.861281 2.164470 3.637441 3.908651 3.602303 3.434352 3.940977 7.623771 5.914370 6.025807 7.773390 6.578957 7.948550 8.037001 6.747263 6.532894 9.557252 9.125898 9.509578 8.398705 8.320625 6.808427 0.000000 3.622377 4.425848 5.139304 2.687191 4.308881 5.173875 4.842697 5.625620 4.855042 6.595229 5.068162 3.456212 3.268447 2.173670 3.505998 1.095765 4.292359 3.441765 4.638946 2.188930 5.251294 3.925549 5.410338 3.450264 4.800960 3.227295 4.319456 6.072061 4.576009 5.930408 6.630476 5.899842 5.563008 7.266127 6.946475 6.853444 5.936211 5.403361 4.168707 3.277906 0.000000 4.113910 2.139675 7.163288 2.769959 5.955715 6.922910 5.130997 6.225731 4.817970 8.177888 8.014255 2.693321 2.185742 4.209223 3.446908 4.945387 1.089856 5.155201 3.918472 6.340216 2.172429 6.503970 3.443335 7.010620 6.528687 5.494488 6.528842 7.972923 4.349321 5.882781 6.922912 6.334041 4.523624 9.056307 7.864877 8.563596 8.920099 8.394598 7.554462 4.360688 4.654130 0.000000 3.236624 4.319562 6.033375 2.703739 5.876886 4.915183 5.692506 4.691994 4.487784 7.319924 6.508721 3.290010 3.508850 2.172295 3.674004 3.442026 4.690863 1.094865 4.926091 3.927173 5.715975 2.187473 5.829993 3.449830 6.908104 5.220085 4.099356 5.502883 5.862268 6.614791 5.707318 4.084997 4.753157 7.659520 7.324122 8.130571 6.912393 7.408944 5.822380 3.225644 4.336394 5.044117 0.000000 6.918211 6.398710 9.826378 4.634738 8.968107 9.345592 8.837481 9.219251 8.289811 11.240795 10.031941 5.896277 3.439683 4.838249 2.166153 5.158222 3.923773 5.274593 1.095082 5.867905 3.431135 5.971439 2.179625 6.246503 9.608261 8.027211 8.445393 10.196969 8.321747 9.865731 10.232428 8.997609 8.407265 11.889075 11.309564 11.684434 10.775987 10.524849 9.119415 2.476180 5.191357 5.013498 5.414782 0.000000 5.109623 6.603112 5.596662 4.656435 5.399335 5.539779 6.373589 6.493142 6.284477 7.075415 4.903100 5.453732 5.347537 3.436607 5.127628 2.177684 6.587490 3.927669 6.215229 1.095557 7.454245 3.444107 7.306975 2.181657 5.857644 4.359912 4.538125 6.077677 6.456945 7.400461 7.511333 6.646449 7.186216 7.431673 7.716994 7.352281 5.433491 5.311753 3.806285 4.394877 2.521497 7.051395 5.022172 6.400697 0.000000 6.485272 4.613522 9.541147 4.682099 8.289770 9.313938 7.564507 8.673017 7.295074 10.606704 10.258289 5.054538 3.433079 5.925587 3.911198 6.521373 2.163788 6.794719 3.429899 7.827430 1.095263 8.056042 2.177411 8.515205 8.768131 7.724265 8.813140 10.353791 6.707554 8.301790 9.391959 8.699326 6.973087 11.495584 10.326874 10.933540 11.187621 10.583500 9.687539 5.003896 6.145997 2.484379 6.659571 4.342288 8.438593 0.000000 4.843460 6.530759 6.433559 4.663318 6.723442 5.302284 7.044634 5.703849 6.005964 7.761558 6.389172 5.348330 5.494100 3.433267 5.238960 3.925393 6.850656 2.175716 6.427199 3.443695 7.784854 1.095100 7.618343 2.180729 7.687429 5.992928 4.332233 5.512288 7.427720 7.963198 6.711289 5.101933 6.578322 7.822796 8.063490 8.562703 6.493730 7.351591 5.576843 4.350270 5.020276 7.312281 2.518656 6.577444 4.349680 8.816240 0.000000 7.611422 6.304097 10.688861 5.395045 9.576145 10.346293 9.141333 9.943809 8.741983 11.953930 11.138712 6.294288 3.937139 6.188626 3.444542 6.630536 3.451165 6.867946 2.181724 7.668392 2.182282 7.874900 1.094527 8.240169 10.111390 8.789583 9.621617 11.316485 8.399280 10.038285 10.824656 9.830139 8.610841 12.748925 11.844793 12.320614 12.005730 11.523804 10.367519 4.336664 6.383309 4.345468 6.829998 2.518366 8.201575 2.515826 8.549088 0.000000 5.587965 7.422166 6.223439 5.379528 6.512258 5.592476 7.323462 6.519460 6.757445 7.636963 5.616621 6.167578 6.193939 3.916927 5.823526 3.444443 7.593665 3.444030 6.970685 2.181424 8.492256 2.180360 8.236518 1.095222 7.230169 5.631965 4.537232 5.796191 7.664588 8.293925 7.538891 6.299552 7.596958 7.701083 8.234716 8.192994 5.737034 6.370431 4.616209 4.842602 4.357285 8.100716 4.355451 7.015121 2.513794 9.551065 2.511583 9.138859 0.000000 C20H25N2O2(1+) 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 0 300.2261999999998 AuxInfo=1/0/N:10,11,23,24,19,21,20,22,15,17,16,18,7,8,5,6,13,14,9,12,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,20.3,22.4,23.1/rA:49OO1N4NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s1s7s8;s3;s3;s1s2s4;s4;s4;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4064735 0.1544645 0.1263339 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= 18915 NPrTT= 95845 LenC2= 16546 LenP2D= 51457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.17D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.05474865337 -1034.92943204241 0.125316610961 -1035.30330979017 -0.373877747756 -1035.33633470625 -0.033024916080 -1035.48446825839 -0.148133552143 -1035.49502664329 -0.010558384897 -1035.49619140094 -0.001164757655 -1035.49638708976 -0.000195688813 -1035.49640562387 -0.000018534115 -1035.49648303542 -0.000077411551 -1035.49648325134 -0.000000215923 -1035.49648409464 -0.000000843293 -1035.49648483701 -0.000000742375 -1035.49648497783 -0.000000140818 -1035.49648498490 -0.000000007065 -1035.49648498543 -0.000000000536 -1035.49648498563 -0.000000000198 -1035.49648498565 -0.000000000015 -1035.49648499 18 1.030206496571e+03 -6.603013333414e+03 2.430029787695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565401. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.22D+02 1.00D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.28D+02 2.23D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.92D-01 5.47D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.82D-04 7.45D-04. 85 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.76D-08 1.76D-05. 8 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.59D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 7.01D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 684 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.836 15.518 239.635 10.494 2.837 167.849 411.813 23.906 474.921 24.746 7.176 318.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6648.800S Thu Nov 2 02:32:15 2017 -18.90965 -18.85282 -14.27703 -14.15370 -10.14920 -10.09919 -10.09799 -10.09719 -10.09668 -10.09063 -10.05337 -10.04825 -10.04508 -10.03606 -10.01459 -10.01346 -10.01178 -10.01130 -10.01101 -9.98202 -9.97882 -9.97705 -9.97604 -9.97382 -1.11535 -1.07861 -1.03468 -0.98281 -0.88606 -0.87861 -0.85763 -0.84793 -0.83238 -0.80223 -0.78274 -0.78232 -0.76143 -0.74832 -0.74029 -0.72473 -0.68732 -0.66551 -0.65493 -0.64284 -0.62820 -0.62140 -0.60972 -0.60770 -0.59442 -0.59246 -0.57179 -0.56443 -0.54873 -0.54126 -0.53425 -0.53100 -0.52307 -0.51789 -0.51679 -0.51166 -0.51046 -0.50269 -0.49998 -0.49269 -0.48829 -0.47943 -0.47512 -0.46962 -0.46756 -0.46404 -0.44753 -0.44569 -0.44483 -0.42967 -0.42370 -0.41621 -0.41067 -0.40653 -0.39069 -0.37740 -0.36410 -0.35235 -0.34045 -0.33378 -0.32116 -0.29902 -0.27984 -0.14908 -0.14598 -0.13241 -0.12961 -0.10902 -0.08666 -0.08423 -0.08254 -0.07708 -0.07255 -0.06343 -0.05358 -0.03422 -0.03039 -0.02111 -0.01961 -0.01595 -0.01064 -0.00385 -0.00038 0.00344 0.01349 0.01989 0.02104 0.02773 0.03082 0.03469 0.03663 0.04254 0.04526 0.04871 0.05369 0.05538 0.06046 0.06552 0.07119 0.07557 0.07680 0.07884 0.08152 0.08807 0.09198 0.10091 0.11097 0.11228 0.11686 0.12090 0.13335 0.14612 0.15073 0.15170 0.15486 0.15613 0.16494 0.16700 0.17382 0.17942 0.18166 0.18797 0.19353 0.19943 0.20204 0.20830 0.21528 0.21874 0.22445 0.22695 0.23064 0.23608 0.23762 0.24818 0.25194 0.25596 0.26127 0.26744 0.27195 0.27565 0.28005 0.28856 0.29432 0.29875 0.30296 0.30322 0.31006 0.31351 0.32503 0.33074 0.33534 0.34083 0.34229 0.34528 0.34885 0.35807 0.35929 0.37421 0.38191 0.38577 0.38967 0.39925 0.40590 0.41538 0.42754 0.43750 0.44706 0.45681 0.46058 0.50057 0.50592 0.50906 0.51501 0.52004 0.52558 0.54303 0.55097 0.56793 0.57752 0.59303 0.60154 0.60616 0.62173 0.63830 0.65006 0.66470 0.68868 0.69776 0.70605 0.72850 0.74748 0.76383 0.77152 0.77548 0.78788 0.80302 0.81862 0.82464 0.83905 0.84012 0.85025 0.85663 0.88205 0.88677 0.89505 0.90388 0.91334 0.91601 0.92559 0.92680 0.94050 0.95183 0.95551 0.97116 0.99031 1.00754 1.01124 1.02538 1.02903 1.03923 1.05998 1.06898 1.08221 1.09069 1.10222 1.11179 1.12892 1.16108 1.16648 1.17879 1.22694 1.24677 1.27907 1.28664 1.29967 1.33279 1.42200 1.44146 1.45007 1.46762 1.63145 1.70161 22.19589 22.25879 22.30475 22.30717 22.38699 22.42106 22.42787 22.43855 22.45941 22.46424 22.48766 22.49004 22.51414 22.53148 22.53621 22.56199 22.56819 22.61282 22.66988 22.70371 31.29908 31.46259 41.43318 41.46691 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.347382 -0.264660 -0.086383 -0.336494 -0.362088 -0.374813 -0.499441 -0.481772 -0.018342 -0.562350 -0.545793 0.259379 0.362919 0.376453 -0.346400 -0.372719 -0.344726 -0.346043 -0.230499 -0.231021 -0.218110 -0.220231 -0.239103 -0.241908 0.267357 0.291033 0.303993 0.264910 0.300400 0.247755 0.241952 0.273072 0.313839 0.264681 0.273919 0.265261 0.262722 0.262513 0.276942 0.259768 0.269238 0.301486 0.267133 0.237969 0.246434 0.238541 0.248274 0.243341 0.248994 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.347382 -0.264660 -0.086383 -0.336494 0.196301 0.194089 0.048713 0.033251 0.295498 0.241512 0.256384 0.259379 0.362919 0.376453 -0.086632 -0.103481 -0.043240 -0.078910 0.007471 0.015412 0.020431 0.028042 0.004238 0.007086 1.00000 6.07341338e+00 7.37954018e-01 -8.14880320e-01 2.71836297e+02 1.55181876e+01 2.39634812e+02 1.04939054e+01 2.83734731e+00 1.67849001e+02 -16.6553 -4.7588 -4.1393 0.0002 0.0004 0.0006 9.4362 15.8230 23.8631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3602 12.1015 22.5734 45.8133 55.1025 65.0955 75.7304 96.8547 112.2561 146.8757 163.4383 204.6797 220.2440 235.7161 245.8684 267.5270 291.9837 301.6389 313.2160 353.5009 372.6107 395.0376 404.7013 408.9847 416.1353 419.9711 430.6359 435.5877 492.7565 502.7932 520.0905 523.7928 611.0244 613.1896 615.5564 653.0870 666.5864 676.4853 689.1778 694.1084 702.2960 740.3862 764.8295 766.6327 781.8327 834.2613 844.3444 852.5030 855.7317 866.0114 889.6160 923.7108 924.8799 938.5381 953.8463 963.1476 968.3544 979.9350 982.3677 985.7742 986.1441 988.7122 1002.7524 1004.0081 1010.5287 1023.0914 1034.7878 1047.5794 1075.1112 1077.7064 1082.1055 1098.4209 1125.1486 1144.4479 1148.7367 1161.0946 1174.6888 1179.1899 1180.0008 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