Gaussian 09 GINC-KIMIK2024 CBGUSER 000250618 EM64L-G09RevD.01 10-Feb-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 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15800.inp" -scrdir="/scratch/" chk=000250618.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 000250618 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 16 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 17 14 18 13 14 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 17 19 20 39 18 21 22 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.3766 1.4616 1.3766 1.4616 1.2083 1.2083 1.5344 1.5347 1.1076 1.1074 1.5347 1.1076 1.1074 1.5331 1.1074 1.1075 1.5331 1.1074 1.1075 1.5326 1.1083 1.1106 1.5326 1.1106 1.1083 1.5035 1.1118 1.1122 1.5035 1.1118 1.1122 1.5393 1.532 1.5301 1.1211 1.5393 1.532 1.5301 1.1211 1.1031 1.104 1.1031 1.104 1.0954 1.0966 1.0956 1.0943 1.1006 1.0956 1.0954 1.0966 1.0956 1.0943 1.1006 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 3 2 2 4 17 17 17 19 19 20 18 18 18 21 21 22 1 1 1 15 15 41 2 2 2 16 16 43 15 15 15 45 45 46 15 15 15 48 48 49 16 16 16 51 51 52 16 16 16 54 54 55 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 3 11 11 4 12 12 19 20 39 20 39 39 21 22 40 22 40 40 15 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 118.8262 118.8262 111.3437 109.9068 109.9088 109.8569 109.9183 105.7557 111.3437 109.9069 109.9089 109.8565 109.9185 105.7558 111.1396 109.8723 109.7986 110.04 110.0247 105.8299 111.1396 109.8724 109.7982 110.0404 110.0246 105.83 111.2405 110.1947 110.3516 109.8233 109.5711 105.5017 111.2407 110.3512 110.1948 109.5713 109.8232 105.5018 110.9281 110.97 110.7178 110.3412 108.437 105.2746 110.9283 110.9699 110.7181 110.3411 108.4368 105.2744 122.2127 108.1298 129.6571 122.2125 108.1299 129.6571 109.9401 110.9998 107.4221 111.0344 108.6725 108.6642 109.9398 110.9999 107.4221 111.0345 108.6727 108.6642 108.5532 109.4504 101.1797 113.3119 113.2281 110.3706 108.5526 109.4507 101.1801 113.3117 113.2281 110.3708 111.7698 110.8749 111.9029 107.2196 107.851 106.9734 111.5151 111.276 112.0116 107.7185 107.4285 106.6324 111.7698 110.8749 111.9029 107.2196 107.851 106.9733 111.5152 111.2763 112.0116 107.7185 107.4286 106.6321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 17 17 13 13 13 18 18 14 14 14 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 35 35 36 36 10 10 37 37 38 38 19 19 19 20 20 20 39 39 39 17 17 17 20 20 20 39 39 39 17 17 17 19 19 19 39 39 39 21 21 21 22 22 22 40 40 40 18 18 18 22 22 22 40 40 40 18 18 18 21 21 21 40 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 13 13 17 17 17 14 14 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 11 15 41 42 4 12 16 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 3 1 3 1 3 2 4 2 4 2 4 1 41 42 1 41 42 1 41 42 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 43 44 2 43 44 2 43 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -1.773 178.0119 -91.3288 32.8114 149.3048 -1.7721 178.0127 -91.3348 32.805 149.2988 -179.7882 -57.826 58.1698 -57.8255 64.1367 -179.8676 58.17 -179.8678 -63.872 -179.935 -57.901 58.1006 58.0735 -179.8925 -63.8909 -57.8987 64.1353 -179.8631 -179.9296 -57.895 58.1065 58.0791 -179.8864 -63.8849 -57.893 64.1415 -179.857 179.875 57.8265 -58.2885 57.9385 -64.11 179.775 -58.2922 179.6593 63.5443 179.8693 -58.2941 57.8208 57.9325 179.7691 -64.1161 -58.2985 63.5381 179.653 175.6535 -61.3129 55.2126 -62.0828 60.9508 177.4763 53.3645 176.398 -67.0765 175.6412 -61.3253 55.2002 53.3524 176.3859 -67.0887 -62.095 60.9384 177.4639 147.9436 -32.2928 24.548 -155.6884 -90.2714 89.4922 147.9443 -32.2922 24.5488 -155.6877 -90.2702 89.4933 -141.4759 96.7147 -29.9697 95.2776 -26.5318 -153.2163 -23.39 -145.1994 88.1162 61.655 -178.7765 -59.4312 -175.1187 -55.5503 63.795 -55.6548 63.9137 -176.741 -169.5138 -49.2109 70.0466 67.8709 -171.8262 -52.5686 -51.598 68.7049 -172.0376 -141.4825 96.7082 -29.9763 95.271 -26.5382 -153.2227 -23.3965 -145.2058 88.1097 61.6566 -178.7749 -59.4297 -175.1173 -55.5488 63.7965 -55.6531 63.9154 -176.7394 -169.5116 -49.2085 70.0488 67.8734 -171.8235 -52.5662 -51.5957 68.7073 -172.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 12629 LenP2D= 38569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.31D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00192 0.00246 0.00281 0.00306 0.00317 0.00328 0.00331 0.00335 0.00342 0.00343 0.00368 0.00371 0.00389 0.00433 0.00720 0.00877 0.01997 0.02188 0.03422 0.03441 0.03459 0.03493 0.03521 0.03599 0.03604 0.03658 0.03726 0.03860 0.04341 0.04587 0.04631 0.04762 0.04773 0.04779 0.04787 0.04792 0.04804 0.04835 0.04922 0.04938 0.04952 0.05279 0.05317 0.05418 0.05427 0.05454 0.05470 0.05512 0.05541 0.05563 0.05565 0.05580 0.05690 0.05956 0.08275 0.08276 0.08364 0.08365 0.08416 0.08416 0.09585 0.09627 0.11493 0.11565 0.12165 0.12202 0.12232 0.12242 0.12270 0.12346 0.13178 0.13264 0.13729 0.13744 0.15545 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16043 0.16105 0.16229 0.16357 0.16420 0.16846 0.16898 0.21856 0.21884 0.21899 0.21905 0.21913 0.21991 0.22033 0.22118 0.22835 0.23637 0.24404 0.25000 0.25001 0.25036 0.25871 0.28536 0.28582 0.28990 0.29002 0.29038 0.29087 0.29137 0.29187 0.29236 0.29258 0.29410 0.29423 0.29454 0.30701 0.31455 0.31558 0.32023 0.32370 0.32381 0.32397 0.32423 0.32445 0.32534 0.32576 0.32781 0.32799 0.32850 0.32855 0.32861 0.32873 0.32875 0.32877 0.32904 0.32926 0.33239 0.33265 0.33341 0.33616 0.33625 0.33880 0.34057 0.34092 0.34126 0.34168 0.34174 0.34201 0.34249 0.34293 0.34321 0.34864 0.36086 0.36766 0.49730 0.52487 0.88719 1.00764 RFO step: Lambda=-2.24767434D-08. 1 2 3 0.00217658 0.00000191 0.00000000 0.00000102 0.00000002 0.00000002 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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.64962 2.82235 2.64962 2.82234 2.36649 2.36650 2.91986 2.92008 2.09746 2.09776 2.92008 2.09746 2.09776 2.91798 2.09813 2.09846 2.91798 2.09813 2.09846 2.91570 2.09370 2.09053 2.91575 2.09053 2.09371 2.87358 2.08780 2.09775 2.87357 2.08777 2.09776 2.91020 2.92603 2.91905 2.09564 2.91018 2.92606 2.91902 2.09564 2.08967 2.08633 2.08968 2.08635 2.09059 2.08784 2.09179 2.08892 2.08736 2.09063 2.09059 2.08784 2.09177 2.08892 2.08735 2.09063 2.05687 2.05692 1.97631 1.90855 1.90749 1.90646 1.90694 1.85410 1.97625 1.90857 1.90750 1.90648 1.90695 1.85411 1.97036 1.90604 1.90576 1.91372 1.90971 1.85465 1.97041 1.90603 1.90575 1.91374 1.90965 1.85464 1.95954 1.91351 1.92213 1.90872 1.90403 1.85281 1.95950 1.92215 1.91350 1.90399 1.90872 1.85288 1.97277 1.95044 1.91457 1.89810 1.87223 1.85010 1.97277 1.95048 1.91444 1.89817 1.87215 1.85022 2.15661 1.92370 2.20283 2.15661 1.92373 2.20280 1.89988 1.94833 1.87875 1.94502 1.89423 1.89572 1.89991 1.94835 1.87871 1.94508 1.89419 1.89569 1.92565 1.89742 1.83121 1.94387 1.93925 1.92286 1.92545 1.89746 1.83133 1.94400 1.93924 1.92276 1.94982 1.92849 1.93666 1.88231 1.88515 1.87889 1.93160 1.94216 1.93448 1.88193 1.88751 1.88410 1.94981 1.92850 1.93667 1.88229 1.88514 1.87891 1.93161 1.94210 1.93453 1.88198 1.88744 1.88413 -0.03608 3.09547 -1.96223 0.17415 2.23090 -0.03634 3.09535 -1.96436 0.17209 2.22882 3.14158 -1.01137 1.01151 -1.01137 1.11887 -3.14143 1.01149 -3.14146 -1.11857 -3.14123 -1.00754 1.01361 1.01055 -3.13895 -1.11780 -1.01083 1.12285 -3.13918 -3.14147 -1.00773 1.01340 1.01031 -3.13914 -1.11800 -1.01110 1.12264 -3.13941 3.12767 1.00238 -1.03013 0.99830 -1.12699 3.12369 -1.02939 3.12850 1.09600 3.12734 -1.03051 1.00208 0.99794 3.12327 -1.12733 -1.02973 1.09560 3.12819 3.05500 -1.08012 0.96654 -1.10016 1.04790 3.09456 0.91932 3.06739 -1.16914 3.05405 -1.08094 0.96580 0.91840 3.06658 -1.16986 -1.10114 1.04705 3.09379 2.74364 -0.40832 0.56683 -2.58513 -1.42691 1.70432 2.74095 -0.41088 0.56403 -2.58779 -1.42984 1.70152 -3.00901 1.16532 -0.98551 1.11985 -0.98900 -3.13984 -0.95905 -3.06790 1.06446 1.01275 3.10838 -1.09206 -3.11414 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0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00004 -0.00011 0.00013 -0.00006 0.00004 0.00002 0.00018 -0.00199 -0.00199 -0.00198 0.00019 0.00013 -0.00204 -0.00205 -0.00204 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00006 0.00004 0.00005 0.00010 0.00009 0.00008 0.00011 0.00011 0.00010 0.00011 0.00010 0.00009 0.00015 0.00013 0.00014 0.00016 0.00014 0.00016 0.00016 0.00014 0.00015 0.00033 0.00030 0.00038 0.00033 0.00030 0.00038 0.00035 0.00032 0.00040 0.00038 0.00035 0.00043 0.00039 0.00037 0.00045 0.00037 0.00035 0.00043 -0.00028 -0.00013 -0.00027 -0.00011 -0.00033 -0.00017 -0.00025 -0.00031 -0.00023 -0.00029 -0.00030 -0.00036 0.00011 0.00011 0.00023 0.00007 0.00007 0.00018 0.00019 0.00019 0.00031 -0.00017 -0.00017 -0.00013 -0.00023 -0.00023 -0.00020 -0.00018 -0.00018 -0.00014 0.00039 0.00056 0.00052 0.00028 0.00044 0.00040 0.00021 0.00038 0.00033 0.00029 0.00029 0.00041 0.00027 0.00027 0.00039 0.00037 0.00037 0.00049 -0.00012 -0.00012 -0.00009 -0.00021 -0.00021 -0.00018 -0.00015 -0.00015 -0.00011 0.00039 0.00056 0.00051 0.00030 0.00046 0.00042 0.00023 0.00039 0.00035 2.64974 2.82227 2.64974 2.82226 2.36652 2.36653 2.91986 2.92009 2.09746 2.09776 2.92009 2.09745 2.09776 2.91799 2.09813 2.09846 2.91799 2.09813 2.09846 2.91572 2.09370 2.09052 2.91577 2.09052 2.09371 2.87354 2.08779 2.09774 2.87354 2.08776 2.09775 2.91023 2.92598 2.91913 2.09564 2.91021 2.92599 2.91909 2.09564 2.08967 2.08636 2.08968 2.08637 2.09059 2.08782 2.09179 2.08890 2.08734 2.09066 2.09060 2.08783 2.09177 2.08890 2.08733 2.09066 2.05694 2.05700 1.97631 1.90853 1.90751 1.90647 1.90694 1.85410 1.97625 1.90856 1.90751 1.90648 1.90695 1.85411 1.97035 1.90603 1.90577 1.91372 1.90971 1.85465 1.97041 1.90602 1.90576 1.91374 1.90966 1.85465 1.95952 1.91351 1.92212 1.90873 1.90403 1.85282 1.95948 1.92214 1.91350 1.90399 1.90873 1.85289 1.97273 1.95045 1.91457 1.89810 1.87222 1.85016 1.97272 1.95049 1.91443 1.89817 1.87213 1.85028 2.15660 1.92370 2.20284 2.15660 1.92373 2.20281 1.90004 1.94818 1.87867 1.94505 1.89426 1.89574 1.90007 1.94819 1.87864 1.94510 1.89423 1.89572 1.92549 1.89748 1.83139 1.94391 1.93922 1.92276 1.92526 1.89754 1.83153 1.94405 1.93921 1.92265 1.94982 1.92849 1.93669 1.88231 1.88510 1.87890 1.93163 1.94213 1.93438 1.88206 1.88745 1.88414 1.94981 1.92850 1.93671 1.88229 1.88509 1.87891 1.93165 1.94206 1.93442 1.88211 1.88738 1.88417 -0.03606 3.09565 -1.96422 0.17216 2.22892 -0.03615 3.09547 -1.96640 0.17004 2.22678 -3.14157 -1.01135 1.01154 -1.01134 1.11889 -3.14141 1.01152 -3.14144 -1.11855 -3.14121 -1.00754 1.01362 1.01059 -3.13893 -1.11777 -1.01081 1.12287 -3.13916 -3.14143 -1.00771 1.01344 1.01037 -3.13909 -1.11795 -1.01104 1.12268 -3.13936 3.12777 1.00247 -1.03004 0.99842 -1.12688 3.12379 -1.02928 3.12860 1.09609 3.12749 -1.03038 1.00222 0.99810 3.12341 -1.12717 -1.02957 1.09574 3.12834 3.05533 -1.07982 0.96692 -1.09984 1.04820 3.09494 0.91966 3.06770 -1.16874 3.05443 -1.08059 0.96623 0.91879 3.06696 -1.16940 -1.10077 1.04740 3.09422 2.74336 -0.40844 0.56656 -2.58524 -1.42724 1.70415 2.74070 -0.41118 0.56380 -2.58808 -1.43014 1.70116 -3.00890 1.16543 -0.98529 1.11992 -0.98894 -3.13965 -0.95885 -3.06771 1.06476 1.01258 3.10821 -1.09220 -3.11437 -1.01874 1.06404 -1.02755 1.06808 -3.13233 -3.13474 -1.04239 1.05442 1.01982 3.11217 -1.07421 -1.06612 1.02623 3.12303 -3.00887 1.16545 -0.98523 1.11987 -0.98900 -3.13968 -0.95886 -3.06773 1.06478 1.01298 3.10859 -1.09179 -3.11391 -1.01830 1.06451 -1.02711 1.06850 -3.13188 -3.13322 -1.04084 1.05599 1.02127 3.11365 -1.07272 -1.06465 1.02773 3.12455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000006 0.008810 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.085846e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 15 16 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 17 14 18 13 14 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 17 19 20 39 18 21 22 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4021 1.4935 1.4021 1.4935 1.2523 1.2523 1.5451 1.5452 1.1099 1.1101 1.5452 1.1099 1.1101 1.5441 1.1103 1.1105 1.5441 1.1103 1.1105 1.5429 1.1079 1.1063 1.543 1.1063 1.1079 1.5206 1.1048 1.1101 1.5206 1.1048 1.1101 1.54 1.5484 1.5447 1.109 1.54 1.5484 1.5447 1.109 1.1058 1.104 1.1058 1.104 1.1063 1.1048 1.1069 1.1054 1.1046 1.1063 1.1063 1.1048 1.1069 1.1054 1.1046 1.1063 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 14 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 3 2 2 4 17 17 17 19 19 20 18 18 18 21 21 22 1 1 1 15 15 41 2 2 2 16 16 43 15 15 15 45 45 46 15 15 15 48 48 49 16 16 16 51 51 52 16 16 16 54 54 55 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 3 11 11 4 12 12 19 20 39 20 39 39 21 22 40 22 40 40 15 41 42 41 42 42 16 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 117.8498 117.853 113.2342 109.3519 109.2913 109.2323 109.2596 106.2321 113.2309 109.3532 109.2916 109.233 109.2603 106.2326 112.8931 109.208 109.1919 109.6483 109.4184 106.2635 112.8963 109.2075 109.1915 109.6493 109.4151 106.2632 112.2732 109.6359 110.1299 109.3615 109.0928 106.1584 112.2711 110.1309 109.6357 109.0908 109.3615 106.162 113.0317 111.752 109.6971 108.7529 107.2711 106.0027 113.0312 111.754 109.6893 108.7572 107.2662 106.0098 123.5646 110.22 126.2127 123.5644 110.2217 126.2112 108.8551 111.6313 107.6447 111.4415 108.5312 108.617 108.8569 111.6323 107.642 111.4447 108.5293 108.6152 110.3319 108.7139 104.9204 111.3753 111.1106 110.1716 110.3203 108.7167 104.9275 111.3829 111.11 110.1661 111.7162 110.4941 110.9625 107.8487 108.011 107.6524 110.6724 111.2777 110.8378 107.8268 108.1463 107.9509 111.7158 110.4947 110.9633 107.8473 108.0103 107.6534 110.6733 111.2739 110.8401 107.8297 108.1424 107.9525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 17 17 13 13 13 18 18 14 14 14 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 35 35 36 36 10 10 37 37 38 38 19 19 19 20 20 20 39 39 39 17 17 17 20 20 20 39 39 39 17 17 17 19 19 19 39 39 39 21 21 21 22 22 22 40 40 40 18 18 18 22 22 22 40 40 40 18 18 18 21 21 21 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 13 13 17 17 17 14 14 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 11 15 41 42 4 12 16 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 3 1 3 1 3 2 4 2 4 2 4 1 41 42 1 41 42 1 41 42 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 43 44 2 43 44 2 43 44 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 -2.0673 177.3575 -112.4274 9.9783 127.8212 -2.0821 177.3504 -112.5494 9.8603 127.7018 -180.0008 -57.9474 57.9555 -57.9471 64.1063 -179.9908 57.9544 -179.9923 -64.0893 -179.979 -57.7279 58.0755 57.9005 -179.8484 -64.045 -57.9165 64.3346 -179.862 -179.993 -57.7388 58.0638 57.8865 -179.8593 -64.0567 -57.9319 64.3223 -179.8751 179.2022 57.432 -59.0219 57.1985 -64.5717 178.9744 -58.9798 179.25 62.7961 179.1836 -59.0438 57.415 57.1775 178.9501 -64.5911 -58.9991 62.7734 179.2322 175.0386 -61.8862 55.3786 -63.0348 60.0404 177.3052 52.673 175.7482 -66.987 174.9844 -61.9335 55.3363 52.6203 175.7024 -67.0278 -63.0907 59.9914 177.2613 157.1991 -23.3949 32.4768 -148.1172 -81.7559 97.6501 157.0446 -23.5415 32.3168 -148.2693 -81.9238 97.4901 -172.4038 66.768 -56.4658 64.1627 -56.6655 -179.8993 -54.9492 -175.7774 60.9888 58.0262 178.0973 -62.5707 -178.4271 -58.356 60.9761 -58.8643 61.2067 -179.4612 -179.6298 -59.7564 60.3842 58.4153 178.2887 -61.5707 -61.0965 58.7769 178.9175 -172.4122 66.7588 -56.473 64.1483 -56.6807 -179.9124 -54.9603 -175.7893 60.9789 58.0467 178.1162 -62.5495 -178.4019 -58.3324 61.0019 -58.8406 61.2289 -179.4369 -179.5425 -59.6673 60.4742 58.4973 178.3725 -61.486 -61.013 58.8622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6752917 0.0368779 0.0368331 -10.01890 -9.94236 -9.94236 -9.90509 -9.90509 -9.90367 -9.90367 -9.89099 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.0003 0.0032 -1.2524 1.2524 -119.1480 -143.2410 -136.2528 14.6411 0.0335 -0.0201 13.7326 -10.3604 -3.3722 14.6411 0.0335 -0.0201 -0.2495 0.3181 -8.3058 -0.2952 0.2612 -58.8587 0.1419 0.0623 -5.8397 37.5907 -32769.7530 -559.2353 -608.3279 199.5133 3.4065 -82.0967 0.0498 3.5712 0.1440 -6295.1816 -6078.5874 -187.2954 -0.5131 1.0588 -11.3417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5909428 0.0356353 0.0355784 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= 245 245 247 249 249 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 12470 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.34D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 245 248 248 249 251 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1005.25586953505 -1005.30839710530 -0.052527570248 -1005.69026787618 -0.381870770875 -1004.19770748623 1.492560389950 -1005.73111457339 -1.533407087162 -1005.89388285363 -0.162768280240 -1005.89611325744 -0.002230403808 -1005.89627837620 -0.000165118764 -1005.89629830525 -0.000019929046 -1005.89658170444 -0.000283399193 -1005.89658178717 -0.000000082730 -1005.89658188157 -0.000000094404 -1005.89658193850 -0.000000056927 -1005.89658196041 -0.000000021913 -1005.89658196086 -0.000000000443 -1005.89658196088 -0.000000000028 -1005.89658196 16 1.001795073353e+03 -5.662081420779e+03 1.996059673260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37578931e-04 1.27709570e-03 -4.92736185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003975189 0.014119182 -0.012442437 0.003969842 -0.014056544 -0.012514778 0.000100663 -0.060526442 0.033625779 -0.000083455 0.060350262 0.033934433 -0.000000719 0.005746934 0.000113150 0.000000962 -0.005747192 0.000083188 0.000972965 -0.005409268 -0.000491814 -0.000973820 0.005411637 -0.000462341 -0.000738799 0.000054204 0.004493122 0.000739009 -0.000078080 0.004492107 -0.007376208 0.003075280 -0.001054307 0.007377416 -0.003069806 -0.001072852 -0.006104064 0.051480138 -0.027445541 0.006091347 -0.051335595 -0.027712694 0.002835012 0.002719769 -0.001429434 -0.002837652 -0.002713090 -0.001444903 0.004305813 0.005183442 -0.006175609 -0.004312276 -0.005150555 -0.006196274 0.003607345 0.004149026 0.002144587 -0.007347715 -0.002180084 0.007713052 -0.003604612 -0.004159312 0.002126636 0.007351548 0.002139369 0.007721000 0.000079307 0.000331598 0.001649592 0.000023556 0.000196041 -0.001847159 -0.000077943 -0.000336049 0.001647013 -0.000024409 -0.000189745 -0.001849370 -0.000234945 0.000104226 -0.001876996 0.000132169 -0.000127087 0.001917095 0.000233947 -0.000098292 -0.001878060 -0.000132092 0.000119944 0.001917735 -0.000217330 0.001171313 -0.000822857 -0.000141306 0.002223141 -0.001162688 0.000140544 -0.002215442 -0.001174420 0.000216312 -0.001169629 -0.000829391 0.002422988 -0.004283206 0.003478888 -0.000656100 -0.002837776 0.000246464 -0.002422473 0.004263910 0.003502729 0.000657400 0.002839226 0.000261850 0.002867292 -0.006484049 -0.004305267 -0.002868328 0.006507633 -0.004269564 0.002328723 -0.001575634 0.001450229 0.006175297 -0.001830435 0.002006133 -0.002324953 0.001568346 0.001456398 -0.006175751 0.001818874 0.002018975 -0.000141100 0.004333835 -0.005697509 0.003019255 0.001948081 0.004968754 0.002069944 -0.006861945 -0.002309941 0.003923194 0.004112299 0.005556076 -0.000793134 -0.000082250 0.000877730 0.004486079 -0.005265871 -0.003172240 0.000136973 -0.004303812 -0.005721230 -0.003017584 -0.001974286 0.004959471 -0.002068208 0.006874343 -0.002274263 -0.003921536 -0.004141369 0.005536229 0.000794282 0.000078107 0.000879391 -0.004487484 0.005282684 -0.003143869 0.060526442 0.010616157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.91962957578 -1005.91965614896 -0.000026573182 -1005.91965619904 -0.000000050086 -1005.91965624332 -0.000000044274 -1005.91965638436 -0.000000141045 -1005.91965638635 -0.000000001990 -1005.91965638642 -0.000000000064 -1005.91965638642 0.000000000001 -1005.91965639 8 1.000745903515e+03 -5.609106275443e+03 1.970220578071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797654 -18.797646 -18.754844 -18.754841 -10.022893 -10.022891 -9.945250 -9.945248 -9.909166 -9.909161 -9.908934 -9.908928 -9.892028 -9.892018 -9.889770 -9.889767 -9.888832 -9.888829 -9.887188 -9.887104 -9.880929 -9.880917 -0.997886 -0.997885 -0.923047 -0.923046 -0.739070 -0.736170 -0.731040 -0.721649 -0.697098 -0.665071 -0.639957 -0.623352 -0.616264 -0.616054 -0.593660 -0.552402 -0.522883 -0.514653 -0.511489 -0.510027 -0.493159 -0.492096 -0.443839 -0.441069 -0.436756 -0.432250 -0.419652 -0.411931 -0.405839 -0.404340 -0.402497 -0.397211 -0.389832 -0.376702 -0.374825 -0.373048 -0.369232 -0.351487 -0.350443 -0.346396 -0.342350 -0.339230 -0.333231 -0.332397 -0.321975 -0.318658 -0.316429 -0.306812 -0.304294 -0.300809 -0.299844 -0.295976 -0.294625 -0.293693 -0.289690 -0.281232 -0.280735 -0.279896 -0.278182 -0.273954 -0.266104 -0.245942 -0.245916 -0.223464 -0.223095 -0.039687 -0.039529 0.053861 0.054615 0.080057 0.080546 0.085512 0.086607 0.096596 0.105865 0.112471 0.113829 0.116825 0.117432 0.118751 0.123497 0.126603 0.128289 0.136581 0.136838 0.141479 0.146855 0.148247 0.151264 0.152284 0.158712 0.159886 0.161177 0.165212 0.166597 0.173584 0.175691 0.180210 0.182766 0.187741 0.190796 0.192475 0.193278 0.195373 0.195633 0.196100 0.196614 0.201657 0.205741 0.217063 0.217988 0.219830 0.223815 0.225280 0.225436 0.229398 0.235475 0.239367 0.250473 0.257262 0.265921 0.267849 0.268105 0.277679 0.280258 0.283243 0.286826 0.297731 0.299402 0.305729 0.306032 0.308892 0.309811 0.316431 0.320575 0.330292 0.333978 0.337400 0.341141 0.348552 0.354442 0.360351 0.363443 0.369858 0.372398 0.372620 0.379865 0.388338 0.399240 0.406984 0.415923 0.427182 0.434316 0.437960 0.438129 0.453590 0.461788 0.461795 0.464114 0.465849 0.469331 0.475146 0.496550 0.500496 0.502371 0.506694 0.511598 0.527932 0.536649 0.537109 0.552397 0.566565 0.576321 0.580723 0.616525 0.655953 0.696107 0.696257 0.744731 0.753439 0.767511 0.793161 0.815677 0.836104 0.851661 0.858151 0.863537 0.865033 0.874193 0.875592 0.888414 0.911036 0.918586 0.923811 0.933310 0.942735 0.958029 0.962235 0.972725 0.975871 0.981223 0.987017 0.994437 1.015105 1.018127 1.022004 1.026635 1.036765 1.046527 1.057845 1.059082 1.063674 1.069725 1.097157 1.103399 1.120709 1.125431 1.133616 1.137255 1.143613 1.150050 1.151273 1.159150 1.167811 1.176975 1.184240 1.186404 1.196185 1.224459 1.235750 1.235778 1.263436 1.269890 1.299835 1.324506 1.369596 1.369943 1.402354 1.461278 1.546489 1.693986 1.694278 1.740460 1.745052 22.398494 22.425323 22.477704 22.477966 22.522002 22.565094 22.595496 22.595608 22.599987 22.626199 22.628636 22.637395 22.658760 22.659002 22.665606 22.678821 22.685862 22.692212 41.523057 41.523221 41.551678 41.552759 29.115779 29.115779 29.117010 29.117011 15.957186 15.957468 15.958389 15.958388 15.959548 15.959548 15.955825 15.955853 15.958014 15.958087 15.957998 15.958197 15.957266 15.957266 15.958718 15.957384 15.957089 15.957089 2.487985 2.488018 2.810150 2.810177 1.382986 1.424184 1.378583 1.387161 1.436409 1.503095 1.565147 1.549173 1.343981 1.354640 1.537002 1.551128 1.518417 1.145851 1.448866 1.328551 1.559416 1.605535 1.332835 1.378306 0.945264 1.104891 1.173255 1.074743 1.564306 1.700695 1.242762 1.255704 1.119068 1.359051 1.204457 1.157874 1.492836 1.354705 1.294937 1.196976 1.109117 1.157581 1.097306 1.215026 1.443028 1.261186 1.239493 1.413914 1.510674 1.571689 1.624858 1.331164 1.282248 1.382714 1.192143 1.203276 1.395119 1.551984 1.105556 1.009687 1.686046 2.253383 2.252557 2.409805 2.399389 2.255682 2.256841 2.083264 2.063108 1.170777 1.160307 0.896968 1.069572 1.151203 1.103277 1.033537 1.129986 1.042261 1.162132 1.134618 1.072135 1.081588 1.151423 1.637302 1.367526 1.269942 1.252813 1.250386 1.411413 1.039554 1.480805 0.966944 1.076887 1.206017 1.217533 1.250799 1.511022 1.303734 1.337662 1.212803 1.013086 0.970575 0.998190 1.560849 1.085255 1.078200 1.117388 1.298688 1.493812 1.362492 1.327973 1.483561 1.514412 1.497658 1.591127 1.446096 1.615272 1.602905 1.457651 1.542493 1.575928 1.611544 1.520528 1.563353 1.620423 1.455522 1.618587 1.424230 1.316285 1.505213 1.049892 1.484163 1.434426 1.380585 1.503762 1.697728 1.304556 1.629529 1.468796 1.718432 1.545589 1.720187 1.727751 1.586860 1.676018 1.980732 1.530645 1.700034 2.148361 2.047122 1.865757 2.375487 2.119067 2.342016 2.291570 2.264778 1.972306 2.252524 2.259513 1.884029 1.703032 2.408048 2.563789 1.525848 2.353668 2.577679 2.814344 2.514713 1.620236 2.527007 1.907093 1.624050 1.858734 2.150162 1.830921 2.202914 2.321329 2.422985 2.633023 2.587854 2.213111 2.752991 2.734135 2.945584 2.767735 2.804275 2.914837 2.807260 2.764999 2.750746 2.687043 2.832598 2.807585 2.853062 2.756812 3.050302 3.093180 3.135884 3.019171 3.075752 2.660582 3.004224 2.855565 3.036739 3.076810 2.882018 2.834704 2.866100 2.619562 2.608092 2.605516 2.658253 2.657890 2.724291 2.622227 2.592932 2.602869 2.664587 2.608165 2.680260 2.605799 2.650472 2.631328 2.567457 2.611616 2.791976 2.761615 2.662251 2.678383 2.580030 2.580122 2.798118 2.853878 2.853926 2.896275 2.822547 2.804841 2.879375 2.839322 2.854136 5.095602 5.091501 5.234307 5.258518 57.406772 57.405312 57.412037 57.412126 57.415226 57.415175 57.398978 57.398556 57.410393 57.398330 57.397218 57.401260 57.372947 57.372635 57.388349 57.376136 57.375841 57.372898 105.848489 105.848419 105.841342 105.841178 1.000745903515D+03 PT6610.200S 2018-02-10T09:13:42.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13235 0.85930 0.94918 0.88176 1.00711 1.21423 1.22079 0.16491 0.40329 0.41410 1.13235 0.85930 0.94918 0.88176 1.00704 1.21442 1.22067 0.16482 0.40376 0.41372 1.13243 0.85923 0.97162 0.83525 1.28843 1.06776 1.06187 0.42275 0.23601 0.33956 1.13243 0.85923 0.97162 0.83525 1.28849 1.06750 1.06207 0.42279 0.23673 0.33880 1.17429 0.81420 0.72369 0.61401 0.86570 0.87964 0.91661 0.04841 0.13876 0.21628 1.17429 0.81420 0.72369 0.61401 0.86570 0.87964 0.91661 0.04841 0.13878 0.21626 1.17428 0.81421 0.72370 0.61359 0.86674 0.88063 0.91565 0.04489 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85927 0.94989 0.90367 0.98199 1.19891 1.23170 0.16661 0.40541 0.44229 1.13241 0.85927 0.94990 0.90366 0.98201 1.19917 1.23141 0.16665 0.40586 0.44189 1.13253 0.85916 0.97570 0.85599 1.29896 1.04640 1.03266 0.44592 0.23867 0.35900 1.13253 0.85916 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0.51098 0.27713 0.51162 0.26393 0.50900 0.27675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272162 -0.272219 -0.244981 -0.244980 -0.383443 -0.383465 -0.369673 -0.369658 -0.379980 -0.380051 -0.519089 -0.519031 0.242676 0.242696 -0.046189 -0.046205 -0.294004 -0.293921 -0.696287 -0.687333 -0.696288 -0.687372 0.196929 0.194657 0.196931 0.194655 0.192828 0.191473 0.192841 0.191475 0.207436 0.227204 0.227277 0.207400 0.246984 0.236908 0.246993 0.236829 0.212226 0.212222 0.231170 0.215974 0.231199 0.215974 0.213160 0.220683 0.212249 0.211866 0.224409 0.214322 0.213168 0.220683 0.212245 0.211891 0.224455 0.214243 0.00000 -1.93000375e-05 5.44986810e-04 -3.56500883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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0.000007084 0.000000082 -0.000000369 0.000008885 -0.000003862 -0.000000179 -0.000006880 0.000000134 -0.000001805 -0.000009534 0.000005086 -0.000000286 0.000002483 -0.000003841 -0.000000733 -0.000000951 -0.000001395 -0.000003215 0.000000886 0.000000347 -0.000002485 0.000002963 -0.000006355 -0.000004293 0.000004123 -0.000007775 -0.000004319 0.000004930 -0.000005441 0.000000046 -0.000002410 0.000003662 -0.000000881 0.000001312 0.000001329 -0.000002751 -0.000000837 -0.000000185 -0.000002933 -0.000002741 0.000007465 -0.000004385 -0.000004337 0.000008062 -0.000004835 -0.000005093 0.000006925 0.000000386 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250618 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16811.inp" -scrdir="/scratch/" chk=000250618-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 000250618 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000061 0.000014 0.050718 0.016787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.780694e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.2201303618 288 664 288 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 56 56 56 1.00e+00 60 F C18H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:19,20,21,22,5,6,7,8,9,10,11,12,17,18,15,16,13,14,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,19.1,20.1/rA:56OOO1O1CCCCCCCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;;;s1s15;s2s16;s15;s15;s16;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5909427 0.0356353 0.0355784 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= 20100 NPrTT= 99354 LenC2= 12470 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.34D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 245 248 249 249 251 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1005.28786127968 -1005.49393826107 -0.206076981397 -1005.60177921797 -0.107840956903 -1004.68105994875 0.920719269224 -1005.84692813975 -1.165868190998 -1005.91474061175 -0.067812471998 -1005.91917042198 -0.004429810236 -1005.91936149311 -0.000191071129 -1005.91937957700 -0.000018083888 -1005.91965686254 -0.000277285544 -1005.91965680962 0.000000052927 -1005.91965697125 -0.000000161632 -1005.91965705348 -0.000000082228 -1005.91965706617 -0.000000012693 -1005.91965706629 -0.000000000123 -1005.91965706635 -0.000000000059 -1005.91965707 16 1.000745903210e+03 -5.609106234924e+03 1.970220544286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 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= 41616 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051658. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.05D+02 3.97D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.04D+01 2.18D+00. 168 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.32D-01 3.57D-02. 167 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 5.97D-05 5.30D-04. 70 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.73D-09 3.87D-06. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.75D-13 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 744 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.042 -0.001 169.392 -2.994 -0.051 176.635 339.196 0.027 290.002 -10.582 -0.233 339.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4053S 2018-02-10T09:30:48.000+01:00 -18.79765 -18.79765 -18.75485 -18.75484 -10.02289 -10.02289 -9.94525 -9.94525 -9.90917 -9.90916 -9.90893 -9.90893 -9.89203 -9.89202 -9.88977 -9.88977 -9.88883 -9.88883 -9.88719 -9.88710 -9.88093 -9.88092 -0.99789 -0.99788 -0.92305 -0.92305 -0.73907 -0.73617 -0.73104 -0.72165 -0.69710 -0.66507 -0.63996 -0.62335 -0.61626 -0.61605 -0.59366 -0.55240 -0.52288 -0.51465 -0.51149 -0.51003 -0.49316 -0.49210 -0.44384 -0.44107 -0.43676 -0.43225 -0.41965 -0.41193 -0.40584 -0.40434 -0.40250 -0.39721 -0.38983 -0.37670 -0.37482 -0.37305 -0.36923 -0.35149 -0.35044 -0.34640 -0.34235 -0.33923 -0.33323 -0.33240 -0.32197 -0.31866 -0.31643 -0.30681 -0.30429 -0.30081 -0.29984 -0.29598 -0.29462 -0.29369 -0.28969 -0.28123 -0.28073 -0.27990 -0.27818 -0.27395 -0.26610 -0.24594 -0.24592 -0.22346 -0.22310 -0.03969 -0.03953 0.05386 0.05461 0.08006 0.08055 0.08551 0.08661 0.09660 0.10587 0.11247 0.11383 0.11682 0.11743 0.11875 0.12350 0.12660 0.12829 0.13658 0.13684 0.14148 0.14685 0.14825 0.15126 0.15228 0.15871 0.15988 0.16118 0.16521 0.16660 0.17358 0.17569 0.18021 0.18277 0.18774 0.19079 0.19247 0.19328 0.19537 0.19563 0.19610 0.19661 0.20166 0.20574 0.21706 0.21799 0.21983 0.22381 0.22528 0.22543 0.22940 0.23548 0.23937 0.25047 0.25726 0.26592 0.26785 0.26810 0.27768 0.28026 0.28324 0.28682 0.29773 0.29940 0.30573 0.30603 0.30889 0.30981 0.31643 0.32057 0.33029 0.33398 0.33740 0.34114 0.34855 0.35444 0.36035 0.36344 0.36986 0.37240 0.37262 0.37986 0.38834 0.39924 0.40698 0.41592 0.42718 0.43432 0.43796 0.43813 0.45359 0.46179 0.46179 0.46411 0.46585 0.46933 0.47515 0.49655 0.50050 0.50237 0.50669 0.51160 0.52793 0.53665 0.53711 0.55240 0.56657 0.57632 0.58072 0.61652 0.65595 0.69611 0.69626 0.74473 0.75344 0.76751 0.79316 0.81568 0.83610 0.85166 0.85815 0.86354 0.86503 0.87419 0.87559 0.88841 0.91104 0.91859 0.92381 0.93331 0.94273 0.95803 0.96224 0.97272 0.97587 0.98122 0.98702 0.99444 1.01511 1.01813 1.02200 1.02663 1.03676 1.04653 1.05784 1.05908 1.06367 1.06972 1.09716 1.10340 1.12071 1.12543 1.13362 1.13725 1.14361 1.15005 1.15127 1.15915 1.16781 1.17698 1.18424 1.18640 1.19618 1.22446 1.23575 1.23578 1.26344 1.26989 1.29983 1.32451 1.36960 1.36994 1.40235 1.46128 1.54649 1.69398 1.69428 1.74046 1.74505 22.39849 22.42532 22.47770 22.47797 22.52200 22.56509 22.59550 22.59561 22.59999 22.62620 22.62864 22.63740 22.65876 22.65900 22.66561 22.67882 22.68586 22.69221 41.52306 41.52322 41.55168 41.55276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272159 -0.272219 -0.244973 -0.244976 -0.383441 -0.383465 -0.369675 -0.369662 -0.379977 -0.380046 -0.519090 -0.519036 0.242664 0.242689 -0.046165 -0.046188 -0.294020 -0.293927 -0.696300 -0.687336 -0.696294 -0.687386 0.196928 0.194657 0.196932 0.194655 0.192828 0.191474 0.192842 0.191475 0.207436 0.227203 0.227276 0.207400 0.246984 0.236908 0.246993 0.236830 0.212223 0.212220 0.231178 0.215974 0.231202 0.215975 0.213162 0.220685 0.212248 0.211866 0.224408 0.214322 0.213170 0.220684 0.212245 0.211893 0.224460 0.214246 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 O O O O C C C C C C C C C C C C C C C C C C -0.272159 -0.272219 -0.244973 -0.244976 0.008144 0.008121 0.014627 0.014656 0.054662 0.054630 -0.035198 -0.035213 0.242664 0.242689 0.166058 0.166032 0.153132 0.153250 -0.050204 -0.036741 -0.050195 -0.036788 0.00000 -7.85814167e-05 -3.56491038e-01 -1.95443392e-03 2.93041872e+02 -1.39583546e-03 1.69392379e+02 -2.99353604e+00 -5.07120413e-02 1.76635439e+02 -2.2815 -0.0023 0.0010 0.0019 4.8075 8.5840 10.6061 13.7111 16.1783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5219 13.3824 16.1780 26.2357 31.4371 42.4711 43.0868 49.1540 55.2609 61.2293 71.6878 73.5104 91.5613 106.7147 115.0543 133.3460 144.5579 154.3041 162.1078 194.8114 196.0667 219.6389 227.6642 242.5149 243.7798 245.3716 253.2338 301.8372 304.3834 331.3240 341.5976 373.5736 391.0091 408.8072 409.1791 447.9414 450.1722 523.4066 530.9937 561.6227 568.8457 662.1106 666.5971 724.3553 726.7548 744.5050 786.9339 813.3221 813.3534 834.6913 836.2979 850.0914 897.1466 897.3508 919.3212 919.5621 922.8144 943.4891 943.9845 958.2384 959.2320 966.1578 967.1250 999.4760 999.7208 1009.5427 1047.2286 1065.3287 1080.4087 1082.0897 1092.2880 1094.4752 1101.7447 1132.5827 1135.7075 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