Gaussian 09 GINC-KIMIK2032 CBGUSER 000271960 EM64L-G09RevD.01 15-Mar-2018 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 362.27569999999974 0 1 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25102.inp" -scrdir="/scratch/" chk=000271960.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 000271960 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 20 26 21 27 9 10 5 6 34 23 7 8 9 11 10 12 13 14 15 30 16 31 17 32 18 33 17 35 18 36 37 38 22 23 24 21 22 25 39 40 25 41 42 28 43 44 29 45 46 47 48 49 50 51 52 1.3705 1.4673 1.3695 1.4662 1.3596 1.3622 1.3722 1.4266 1.0348 1.3075 1.4259 1.4189 1.4362 1.4405 1.4418 1.4408 1.4497 1.4472 1.3637 1.0912 1.365 1.0933 1.3606 1.0919 1.3615 1.0912 1.4373 1.0884 1.4349 1.0881 1.09 1.0899 1.4161 1.476 1.3943 1.4385 1.3859 1.389 1.0896 1.1002 1.4073 1.0882 1.0858 1.5158 1.1033 1.1033 1.5159 1.1031 1.1031 1.0954 1.0994 1.0993 1.0951 1.0997 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 9 5 5 6 4 4 4 7 6 6 9 6 6 10 3 3 7 3 3 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 22 22 23 1 1 21 2 2 20 19 19 20 5 5 19 19 19 25 21 21 24 1 1 1 28 28 43 2 2 2 29 29 45 26 26 26 47 47 48 27 27 27 50 50 51 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 10 6 34 34 23 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 30 30 16 31 31 17 32 32 18 33 33 17 35 35 18 36 36 15 37 37 16 38 38 23 24 24 21 22 22 20 25 25 20 39 39 19 40 40 25 41 41 24 42 42 28 43 44 43 44 44 29 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.3408 117.4601 118.7331 118.1385 119.2644 115.5466 119.089 116.9051 123.2472 119.7079 118.0283 124.2949 117.6741 117.5178 125.1255 117.3424 122.7985 117.6236 119.5749 123.1534 117.0775 119.768 121.4232 118.6074 119.9694 121.3724 118.8756 119.7475 120.2777 117.2021 122.5202 120.2409 117.2849 122.4736 120.5644 121.2459 118.1897 120.8065 120.9234 118.2679 120.4791 121.267 118.2538 120.3983 121.2031 118.3968 121.0498 120.1249 118.8242 113.3298 126.6143 120.056 113.3468 126.8539 119.7992 119.645 118.9011 121.4536 119.0876 125.7742 115.137 120.6658 120.7624 118.5711 119.7089 121.3057 118.9855 102.7073 108.522 108.4883 112.9524 112.9398 110.7582 102.7051 108.5101 108.5238 112.8851 112.8832 110.8576 111.4195 111.152 111.183 108.2507 108.2834 106.354 111.5383 111.1373 111.14 108.2824 108.2867 106.2497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 20 20 20 27 27 21 21 21 10 10 9 9 6 34 5 5 34 34 4 4 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 3 3 7 7 3 3 8 8 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 35 35 12 12 36 36 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 41 41 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 20 20 26 26 26 21 21 27 27 27 9 9 10 10 5 5 6 6 6 6 23 23 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 21 22 28 43 44 20 25 29 45 46 7 13 8 14 23 23 7 8 7 8 19 40 9 11 9 11 10 12 10 12 3 13 3 13 15 30 15 30 3 14 3 14 16 31 16 31 17 32 17 32 18 33 18 33 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 38 20 39 20 39 5 40 5 40 25 41 25 41 2 25 2 25 19 39 19 39 24 42 24 42 21 42 21 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -179.6408 0.3552 -179.9603 -60.1493 60.2583 -179.7678 0.3087 179.8348 -60.4379 60.1034 1.5689 -179.069 0.0761 179.7066 169.082 19.7343 -145.7373 38.5813 4.7279 -170.9535 176.8976 -2.6938 -177.0115 3.5971 -1.1694 179.4392 178.2129 -0.3703 2.647 -175.9362 -1.025 179.6249 178.4073 -0.9429 -179.8961 0.1378 0.7105 -179.2556 -2.1804 178.1985 176.5151 -3.106 -178.9956 1.7764 2.419 -176.809 -178.8434 1.1501 0.5401 -179.4665 -177.9358 1.7892 1.7079 -178.5671 -0.0524 -179.9867 179.9132 -0.0211 -0.2705 -179.7211 178.9509 -0.4997 0.1351 -179.9679 -179.858 0.039 0.5131 -179.996 -179.1972 0.2937 -0.3872 179.7127 179.5491 -0.351 -1.2617 179.2333 178.2032 -1.3018 179.6852 -0.4853 0.0665 179.896 15.8056 -164.5606 -164.5708 15.063 -0.1784 -179.8624 -179.8056 0.5105 -0.0009 179.9285 -179.9973 -0.0678 -179.9403 0.2347 0.0555 -179.7695 179.877 -0.1477 -0.0421 179.9332 0.1654 -179.8105 179.8562 -0.1197 -179.7776 -58.9475 59.3292 63.5339 -175.636 -57.3593 -63.1349 57.6952 175.9719 179.9438 -59.1142 58.9947 63.302 -175.756 -57.6471 -63.3991 57.5429 175.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 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= 24310 NPrTT= 124929 LenC2= 18576 LenP2D= 55866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.25D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00398 0.00554 0.00572 0.00790 0.00851 0.00975 0.01452 0.01572 0.01599 0.01623 0.01653 0.01663 0.01700 0.01711 0.01737 0.01836 0.01876 0.01879 0.01890 0.01931 0.01976 0.01983 0.02017 0.02024 0.02050 0.02065 0.02074 0.02078 0.02087 0.02096 0.02105 0.02135 0.02147 0.02191 0.02219 0.02239 0.02319 0.02341 0.02557 0.03842 0.05479 0.05521 0.05729 0.05748 0.05756 0.05772 0.05784 0.05855 0.10994 0.11028 0.13454 0.13591 0.15193 0.15633 0.15933 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16013 0.16034 0.16107 0.16198 0.16601 0.21332 0.21962 0.22007 0.22058 0.22246 0.22508 0.22542 0.22614 0.22692 0.23510 0.24461 0.24471 0.24591 0.24848 0.24917 0.24996 0.25002 0.25006 0.25389 0.25822 0.27061 0.30699 0.30806 0.30975 0.33098 0.33322 0.33339 0.33341 0.33378 0.33661 0.33722 0.33735 0.33755 0.33905 0.34177 0.34222 0.34515 0.34598 0.34683 0.34704 0.34798 0.34821 0.34870 0.34902 0.35005 0.35038 0.35086 0.35368 0.36121 0.36306 0.36754 0.36991 0.37846 0.38352 0.38845 0.38903 0.39197 0.39684 0.40451 0.40876 0.40937 0.41741 0.42808 0.44867 0.46120 0.46309 0.47897 0.49726 0.49973 0.50108 0.50606 0.51004 0.51732 0.51904 0.52456 0.52952 0.64127 0.67156 RFO step: Lambda=-1.17312148D-08. 1 2 0.00115337 0.00000032 0.00000017 0.00000011 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 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 2.63845 2.79382 2.63321 2.79430 2.58821 2.59060 2.60958 2.63887 1.94446 2.50013 2.73548 2.72166 2.75178 2.72076 2.76657 2.72379 2.72071 2.72073 2.63516 2.07457 2.63370 2.05922 2.62790 2.06784 2.62712 2.06776 2.70929 2.07003 2.70930 2.07137 2.06998 2.07080 2.69778 2.75843 2.67700 2.72050 2.65349 2.67048 2.06434 2.09764 2.66711 2.07193 2.06628 2.88307 2.09717 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1.89545 1.88987 -3.14082 0.00136 -3.13289 -1.02791 1.04462 -3.13439 0.00734 3.12939 -1.04977 1.02510 0.00043 3.13762 0.01656 -3.13502 -3.12876 0.01950 -3.03438 0.12547 0.10064 -3.02270 -3.13384 0.00959 -3.09303 0.05363 0.03145 -3.10507 3.10655 -0.02354 -0.01633 3.13677 -0.02442 3.12167 3.11243 -0.02467 -3.12539 0.04005 0.02126 -3.09649 -0.00850 -3.13985 3.12244 -0.00891 3.13502 -0.00917 0.00499 -3.13920 -3.12633 0.01101 0.01106 -3.13478 -3.12668 0.01265 0.00549 -3.13837 -0.00360 -3.13605 3.11520 -0.01725 0.00259 -3.13845 -3.13633 0.00581 0.00703 3.14004 -3.13006 0.00295 0.00214 3.14080 -3.13705 0.00161 -0.01100 3.13911 3.12146 -0.01162 -0.00630 3.13821 3.13474 -0.00393 -3.13497 0.01103 0.00512 -3.13207 0.02418 -3.11917 -3.11590 0.02394 -0.00446 3.14034 3.13566 -0.00273 -0.00238 3.13908 3.13866 -0.00306 3.13961 -0.00652 -0.00137 3.13568 -3.13801 0.00246 0.00373 -3.13899 0.00006 -3.14042 3.13846 -0.00202 -3.13952 -1.04578 1.04920 1.06277 -3.12668 -1.03170 -1.05815 1.03559 3.13057 3.14092 -1.04741 1.04631 1.06045 -3.12788 -1.03415 -1.06255 1.03230 3.12603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.004420 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.412875e-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 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 20 26 21 27 9 10 5 6 34 23 7 8 9 11 10 12 13 14 15 30 16 31 17 32 18 33 17 35 18 36 37 38 22 23 24 21 22 25 39 40 25 41 42 28 43 44 29 45 46 47 48 49 50 51 52 1.3962 1.4784 1.3934 1.4787 1.3696 1.3709 1.3809 1.3964 1.029 1.323 1.4476 1.4402 1.4562 1.4398 1.464 1.4414 1.4397 1.4397 1.3945 1.0978 1.3937 1.0897 1.3906 1.0943 1.3902 1.0942 1.4337 1.0954 1.4337 1.0961 1.0954 1.0958 1.4276 1.4597 1.4166 1.4396 1.4042 1.4132 1.0924 1.11 1.4114 1.0964 1.0934 1.5257 1.1098 1.1095 1.5258 1.1095 1.1095 1.1053 1.1031 1.1031 1.1053 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 9 5 5 6 4 4 4 7 6 6 9 6 6 10 3 3 7 3 3 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 22 22 23 1 1 21 2 2 20 19 19 20 5 5 19 19 19 25 21 21 24 1 1 1 28 28 43 2 2 2 29 29 45 26 26 26 47 47 48 27 27 27 50 50 51 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 26 27 10 6 34 34 23 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 30 30 16 31 31 17 32 32 18 33 33 17 35 35 18 36 36 15 37 37 16 38 38 23 24 24 21 22 22 20 25 25 20 39 39 19 40 40 25 41 41 24 42 42 28 43 44 43 44 44 29 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.3688 117.7171 117.4511 126.0712 117.6261 116.3017 116.5885 116.1879 124.8636 118.9407 118.1101 124.1492 117.7401 117.2335 124.9735 117.7899 123.7672 117.0314 119.2009 124.4717 116.3995 119.1263 121.6086 121.4817 116.8965 121.2585 118.0824 120.6589 121.3064 116.4959 122.1972 121.2888 116.4452 122.2659 120.3721 119.8474 119.7784 120.8023 119.6226 119.575 119.7559 120.4729 119.7694 119.7319 120.317 119.9509 121.6123 118.9007 119.487 115.4635 124.813 119.7235 115.7461 124.9937 119.2602 120.9224 118.0262 121.0508 122.0368 121.425 116.5381 120.6634 119.8338 119.5025 120.5289 120.2081 119.263 106.6517 109.3066 109.3145 111.4467 111.4738 108.6024 106.5812 109.3335 109.2821 111.4208 111.4576 108.7167 110.0326 110.6432 110.641 108.5605 108.5969 108.3022 110.0706 110.6093 110.6044 108.6108 108.6007 108.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 20 20 20 27 27 21 21 21 10 10 9 9 6 34 5 5 34 34 4 4 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 3 3 7 7 3 3 8 8 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 35 35 12 12 36 36 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 41 41 1 1 1 43 43 43 44 44 44 2 2 2 45 45 45 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 20 20 26 26 26 21 21 27 27 27 9 9 10 10 5 5 6 6 6 6 23 23 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 21 22 28 43 44 20 25 29 45 46 7 13 8 14 23 23 7 8 7 8 19 40 9 11 9 11 10 12 10 12 3 13 3 13 15 30 15 30 3 14 3 14 16 31 16 31 17 32 17 32 18 33 18 33 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 13 37 13 37 14 38 14 38 20 39 20 39 5 40 5 40 25 41 25 41 2 25 2 25 19 39 19 39 24 42 24 42 21 42 21 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -179.9701 0.0602 -179.4982 -58.8903 59.857 -179.5777 0.4324 179.3032 -60.146 58.7368 0.0242 179.7698 0.9428 -179.6286 -179.2693 1.1098 -173.855 7.1786 5.7703 -173.196 -179.5605 0.5488 -177.2376 3.0541 1.7932 -177.915 178.0072 -1.3362 -0.9329 179.7237 -1.3915 178.8681 178.3357 -1.4047 -179.0791 2.2815 1.2116 -177.4278 -0.482 -179.8961 178.9099 -0.5042 179.6188 -0.5358 0.2787 -179.8759 -179.1283 0.63 0.6294 -179.6123 -179.1471 0.7241 0.3137 -179.8151 -0.2058 -179.6844 178.4931 -0.9856 0.151 -179.8189 -179.6904 0.3396 0.4007 179.9099 -179.3437 0.1656 0.1184 179.9523 -179.7452 0.0887 -0.6258 179.8614 178.8531 -0.6596 -0.3577 179.8078 179.6123 -0.2223 -179.6279 0.6242 0.2879 -179.4601 1.3465 -178.7577 -178.5688 1.327 -0.2496 179.9294 179.668 -0.153 -0.1348 179.8557 179.8366 -0.1729 179.8909 -0.3688 -0.0777 179.6626 -179.7988 0.1376 0.2116 -179.8519 0.0009 -179.9361 179.8226 -0.1144 -179.8716 -59.9104 60.1232 60.9019 -179.1369 -59.1033 -60.6203 59.3409 179.3745 179.956 -60.0172 59.945 60.755 -179.2183 -59.2561 -60.8845 59.1422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.27569999999974 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3124516 0.0694930 0.0600013 -9.96345 -9.96046 -9.95832 -9.95660 -9.95062 -9.93850 -9.93620 -9.93419 -9.92108 -9.91721 -9.91534 -9.91253 -9.91010 -9.90652 -9.90385 -9.90248 -9.90119 -9.90052 -9.89814 -9.89729 -9.89627 -9.89463 -9.88960 -9.88517 -0.98932 -0.96799 -0.94860 -0.86375 -0.80550 -0.78273 -0.77851 -0.75841 -0.72450 -0.70904 -0.70211 -0.68887 -0.68005 -0.67465 -0.66142 -0.65383 -0.60628 -0.59578 -0.58657 -0.57146 -0.56589 -0.54578 -0.53737 -0.53185 -0.52904 -0.50375 -0.49400 -0.48775 -0.47560 -0.47156 -0.46184 -0.43849 -0.43023 -0.42859 -0.42446 -0.42112 -0.41458 -0.40712 -0.39787 -0.39571 -0.39314 -0.38585 -0.37535 -0.37232 -0.36725 -0.36554 -0.35832 -0.35073 -0.34866 -0.34466 -0.33932 -0.33690 -0.32939 -0.32788 -0.32020 -0.31759 -0.31444 -0.30477 -0.30234 -0.29864 -0.28700 -0.28413 -0.27681 -0.27309 -0.27128 -0.23920 -0.22947 -0.22715 -0.22429 -0.20546 -0.19148 -0.18413 -0.16673 -0.09260 -0.06305 -0.04393 -0.02919 -0.02406 0.00115 0.00901 0.02366 0.03666 0.04735 0.07790 0.08581 0.08843 0.09013 0.09538 0.10113 0.10172 0.10759 0.11314 0.11959 0.12504 0.13167 0.13777 0.13945 0.14208 0.14636 0.14903 0.15612 0.16043 0.16152 0.16448 0.16769 0.17195 0.17621 0.18294 0.18458 0.18927 0.19018 0.19097 0.19437 0.19938 0.20537 0.20991 0.21254 0.21978 0.22640 0.22956 0.23542 0.24505 0.24933 0.25011 0.25402 0.25525 0.25594 0.26542 0.26903 0.27128 0.27293 0.27553 0.27781 0.28182 0.28380 0.28686 0.29095 0.29171 0.30025 0.30655 0.31031 0.31244 0.32016 0.32416 0.32960 0.33043 0.33246 0.33458 0.34722 0.35265 0.35743 0.36093 0.36483 0.36583 0.36914 0.37122 0.37209 0.37832 0.38107 0.38619 0.38848 0.39031 0.39232 0.39700 0.40042 0.40586 0.41277 0.41557 0.41866 0.42208 0.42881 0.43413 0.43579 0.43691 0.44147 0.44614 0.45169 0.45596 0.46169 0.46406 0.47056 0.48235 0.48298 0.49318 0.50680 0.50946 0.51650 0.52340 0.53888 0.54583 0.54994 0.56171 0.56285 0.58592 0.60101 0.60687 0.61290 0.62051 0.62861 0.63420 0.63736 0.63848 0.64698 0.65114 0.67021 0.67524 0.68699 0.69708 0.71003 0.72412 0.73037 0.74031 0.74802 0.75967 0.77574 0.79016 0.79287 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0.00241 -0.00156 0.00182 0.01044 -0.00515 -0.00484 -0.01826 0.01161 -0.00216 0.00523 -0.01662 0.00118 0.00709 -0.00763 -0.00342 -0.00611 -0.00405 -0.00305 0.04124 -0.02161 0.01176 0.00405 0.00002 -0.00423 -0.00113 -0.01380 -0.01877 0.00347 0.00019 -0.00259 0.00119 -0.01070 0.05660 0.02324 -0.01346 0.08049 -0.01357 -0.01167 0.05200 0.10357 -0.00377 -0.01629 0.07273 0.00216 0.01869 0.02703 0.05514 -0.02082 0.01579 -0.05885 0.03699 0.00755 0.00172 0.01750 -0.01707 0.00087 0.00388 0.00063 0.01968 0.02100 -0.00707 0.02061 -0.00251 0.00608 -0.04169 0.01317 0.03541 0.00583 0.02632 0.07661 -0.29133 -0.43244 -0.38936 -0.00749 -0.12219 -0.24365 0.25285 -0.12693 0.04222 -0.27850 -0.18815 -0.01331 -0.06117 0.02287 0.02191 0.03441 -0.29815 -0.17630 1.29350 0.21565 0.09742 -0.05268 0.05797 0.52450 0.38006 -0.09573 -0.46607 -1.23276 -0.86660 -0.35515 -0.31316 0.22122 -0.39003 0.01393 -0.02806 0.09055 -0.04181 -0.04896 -0.01392 0.07789 -0.05950 -0.02142 0.07150 0.04767 0.13922 0.17688 0.05178 0.22598 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-0.74770 0.21531 -0.12856 -0.01197 -0.36491 -0.00977 -0.28734 0.04300 0.08864 0.14243 0.00037 -0.04840 0.18068 0.09926 0.10292 0.18111 -0.09205 -0.02006 0.04504 -0.03827 -0.00118 0.04201 -0.01893 0.07395 0.00926 0.03992 -0.02106 0.01294 -0.01723 -0.00330 -0.01990 0.00051 -0.08363 -0.03008 -0.01166 -0.02346 0.00085 -0.00127 -0.00750 0.00813 0.07255 -0.11070 0.04473 -0.00219 0.00317 -0.00059 -0.00036 -0.00050 0.00081 -0.00001 0.00006 0.00035 -0.00206 -0.00083 -0.00317 0.00000 -0.00162 0.00067 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -4.0698 2.2173 -1.8298 4.9827 -158.8425 -150.6490 -164.6798 6.5250 5.5617 -12.4919 -0.7854 7.4081 -6.6227 6.5250 5.5617 -12.4919 -155.6808 28.7865 -8.8862 73.7647 81.0369 -62.9346 -13.5575 10.2834 -8.7375 1.5565 -16480.8444 -3249.9178 -1535.2686 -867.7408 333.8057 -982.9583 496.9686 -238.0835 591.4509 -3408.0782 -3292.0747 -815.2194 161.2824 -61.4555 -404.7602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138548 0.0658845 0.0546620 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= 313 314 314 314 315 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 24310 NPrTT= 124929 LenC2= 18230 LenP2D= 54718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.29D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1240.92367932929 -1240.97346658425 -0.049787254959 -1241.13817452457 -0.164707940324 -1240.68452772286 0.453646801711 -1241.33813072599 -0.653603003132 -1241.35498287502 -0.016852149033 -1241.36842582962 -0.013442954600 -1241.36954853310 -0.001122703473 -1241.36960342408 -0.000054890980 -1241.36961081106 -0.000007386980 -1241.36985901171 -0.000248200658 -1241.36987715187 -0.000018140154 -1241.36986748609 0.000009665774 -1241.36987817172 -0.000010685622 -1241.36987868107 -0.000000509351 -1241.36987869672 -0.000000015650 -1241.36987869708 -0.000000000366 -1241.36987869718 -0.000000000100 -1241.36987869726 -0.000000000077 -1241.36987870 19 1.236276675822e+03 -7.862142591778e+03 2.898601138526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60116567e+00 8.72356589e-01 -7.19903200e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001856157 -0.004180763 0.005328127 -0.006637765 -0.002361984 0.001694437 0.011302910 -0.004517359 0.006537365 0.017962796 0.001168731 0.016478832 -0.002918096 -0.004200609 -0.002990160 -0.009511535 0.012177754 -0.017270474 0.000656241 0.007386954 -0.002804896 -0.009393907 -0.008276380 -0.000652434 0.010769397 -0.000763706 0.004882519 0.007527728 -0.003317866 0.006569589 -0.019261230 -0.015929540 -0.003586471 -0.009116241 0.019391975 -0.012621991 -0.004774102 -0.024994773 0.006206484 0.014864705 0.018622738 0.001113429 0.018020074 0.012332230 0.003455481 0.004810612 -0.018358926 0.007492221 0.000076594 0.023384324 -0.007814417 -0.016458858 -0.016394356 -0.001705739 0.019470058 0.007804673 -0.001293253 -0.010028619 0.004997127 -0.009550495 0.011087064 -0.005832429 0.009482257 0.007417416 -0.002811141 0.002706467 -0.019202070 -0.005720804 0.003035693 -0.008408273 0.005036356 -0.004707346 -0.000525969 0.006132502 -0.008550550 -0.009690360 -0.001293609 -0.000286701 0.001257467 -0.005823735 0.007911779 0.000252458 -0.005076038 0.006624006 -0.007940711 -0.002153365 0.000977403 -0.000943521 0.006447252 -0.001348034 0.000874728 0.001118958 0.002128636 0.000366139 -0.001632141 0.000835787 0.002074697 0.000960193 0.000411542 -0.002304938 -0.005454576 -0.002025909 -0.001677061 0.004407691 -0.002006756 -0.004409562 -0.002433913 -0.002077789 0.003633893 0.001504325 0.001125002 0.001646983 -0.003713021 0.002013161 0.002596773 0.000374783 0.000601026 0.005763561 0.002514240 -0.004658306 0.002438397 0.003591091 -0.003785645 -0.004774327 0.001177650 -0.002686075 0.004839952 -0.001556695 0.001331155 0.004374657 -0.000024663 0.002487652 -0.003105464 0.003255479 -0.002695288 -0.002643596 0.001232972 -0.004288267 0.004385426 -0.002600792 0.004347117 -0.000202248 0.003735249 0.001146595 0.000765757 -0.002036295 -0.003309543 -0.005992482 0.001433851 -0.003181500 0.001752011 -0.002124285 -0.002666373 0.000788596 0.003394666 0.001640651 0.024994773 0.007609011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.38630053100 -1241.38631476258 -0.000014231578 -1241.38631471670 0.000000045880 -1241.38631479772 -0.000000081019 -1241.38631482181 -0.000000024092 -1241.38631482599 -0.000000004181 -1241.38631482612 -0.000000000129 -1241.38631482617 -0.000000000050 -1241.38631482621 -0.000000000034 -1241.38631483 9 1.235257829329e+03 -7.782286386655e+03 2.859072344991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85931 0.94736 0.90964 1.15524 1.09019 1.17950 0.33458 0.27956 0.35372 1.13235 0.85931 0.94845 0.90653 0.96472 1.21471 1.24464 0.15556 0.39039 0.41300 1.15976 0.83023 0.88358 0.78392 1.10233 0.92924 0.89195 0.22441 0.02088 0.22996 1.15913 0.83110 0.82365 0.75802 0.92536 1.04455 1.12812 0.12397 0.28096 0.36598 1.15983 0.83016 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0.52128 0.29670 0.51078 0.20189 0.51229 0.22125 0.51274 0.22266 0.49773 0.22378 0.51623 0.25716 0.51669 0.26594 0.51548 0.25295 0.51598 0.25599 0.51382 0.21099 0.51410 0.28218 0.51537 0.26228 0.51636 0.23455 0.51433 0.27615 0.51424 0.27244 0.51443 0.27572 0.51442 0.27582 0.50758 0.28613 0.50829 0.25810 0.50833 0.25854 0.50754 0.28657 0.50814 0.25683 0.50813 0.25679 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.241441 -0.229656 -0.056278 -0.440851 0.007299 0.313437 0.237182 0.224154 -0.094181 -0.094018 -0.330772 -0.313244 -0.313547 -0.322677 -0.292369 -0.287795 -0.236563 -0.234228 0.518548 0.221377 0.204360 -0.504910 -0.425896 -0.435991 -0.341156 -0.243027 -0.246186 -0.683965 -0.681907 0.182023 0.287324 0.266460 0.264602 0.278486 0.226607 0.217364 0.231572 0.228023 0.275196 0.203726 0.222349 0.249086 0.209516 0.213319 0.209851 0.209757 0.206293 0.233612 0.233126 0.205893 0.235030 0.235086 0.00000 -2.04221995e+00 9.34417848e-01 -7.96309399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1908 2.3751 -2.0240 6.0566 -160.2446 -150.3959 -167.5812 0.9126 3.0423 -16.9897 -0.8374 9.0113 -8.1739 0.9126 3.0423 -16.9897 -204.9997 14.7211 -33.4591 48.4944 99.9412 -98.2956 -7.0348 -1.5961 -15.4875 -8.7862 -17746.4068 -3496.9071 -1441.5072 -1262.6919 190.7253 -1101.4292 710.2455 -216.8583 915.6186 -3713.4725 -3548.7327 -762.6925 101.8344 -114.4401 -429.0463 0 -1241.3863148 5.05E-9 7.691E-6 -0.6225965,6.6997163,-6.0771198,0.6784934,2.2618856,-12.6314185 C01 [X(C24H23N3O2)] -2.0422199 0.9344178 -0.7963094 @ 0.000007328 -0.000001365 -0.000010799 0.000011295 -0.000003717 -0.000004802 -0.000001475 -0.000014585 0.000007806 -0.000022490 -0.000024612 -0.000002195 0.000015019 0.000031308 -0.000024683 -0.000006637 0.000004929 0.000016225 -0.000002157 0.000003222 -0.000004789 -0.000004531 0.000007373 -0.000003821 -0.000007048 0.000015438 -0.000006783 0.000013622 0.000006484 0.000000464 0.000003802 -0.000010506 0.000008400 -0.000011862 -0.000026936 0.000021018 0.000001059 0.000000576 -0.000000158 -0.000011198 -0.000007809 0.000005693 -0.000009775 -0.000003080 -0.000000116 0.000002623 0.000014817 -0.000006351 0.000009401 -0.000002410 0.000005981 0.000009161 0.000000231 0.000001830 -0.000007210 0.000002963 -0.000003559 -0.000010206 -0.000001073 0.000004775 -0.000004879 -0.000003260 0.000004735 0.000003941 0.000008655 -0.000003607 0.000020850 -0.000019642 0.000005335 0.000003663 -0.000000598 -0.000001826 0.000007454 -0.000005720 -0.000001432 -0.000011674 0.000001800 0.000009582 -0.000010291 0.000002403 -0.000002139 -0.000000988 0.000002546 0.000002464 -0.000001296 -0.000000557 -0.000000195 0.000001057 0.000006914 -0.000002794 0.000008567 0.000006011 -0.000008591 -0.000001953 -0.000002871 0.000004870 0.000002102 0.000002599 -0.000000434 0.000003351 0.000000982 0.000006422 0.000003995 0.000001554 0.000002681 -0.000000038 -0.000002784 0.000004321 -0.000002436 0.000002280 -0.000000972 -0.000004379 0.000001179 0.000003987 -0.000002084 0.000002614 0.000000326 -0.000000573 0.000005360 0.000005018 -0.000002836 -0.000000542 -0.000002014 0.000001088 0.000001624 -0.000004232 0.000003776 -0.000002022 -0.000002187 -0.000000531 -0.000000475 -0.000001531 -0.000000071 0.000000197 -0.000003118 0.000003627 0.000000471 -0.000002603 0.000001313 0.000000623 -0.000001959 -0.000000820 -0.000001802 -0.000000639 -0.000001353 0.000001304 -0.000001731 0.000001470 0.000000408 -0.000005215 0.000001279 -0.000000378 -0.000002634 -0.000000049 -0.000000118 -0.000004025 362.27569999999974 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000271960 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.27569999999974 0 1 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26060.inp" -scrdir="/scratch/" chk=000271960-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 000271960 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000033 0.078587 0.023991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.568430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2446.5699016451 336 788 336 102 102 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 52 52 52 1.00e+00 60 F C24H23N3O2 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 0 362.27569999999974 AuxInfo=1/0/N:29,28,27,26,15,16,17,18,11,12,13,14,24,25,22,23,19,7,8,9,10,21,20,6,5,3,4,2,1/E:(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2/rA:52OON2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1;s2;s26;s27;s11;s12;s13;s14;s4;s15;s16;s17;s18;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3138548 0.0658845 0.0546620 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= 24310 NPrTT= 124929 LenC2= 18230 LenP2D= 54717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.29D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1240.94674823281 -1241.08757675796 -0.140828525145 -1241.06654990674 0.021026851216 -1240.58623559222 0.480314314525 -1241.34532724078 -0.759091648563 -1241.37660408848 -0.031276847703 -1241.38524981734 -0.008645728860 -1241.38627267762 -0.001022860273 -1241.38632454068 -0.000051863062 -1241.38635087071 -0.000026330035 -1241.38628812734 0.000062743374 -1241.38630934474 -0.000021217396 -1241.38630000680 0.000009337935 -1241.38631015625 -0.000010149454 -1241.38631064948 -0.000000493223 -1241.38631065584 -0.000000006367 -1241.38631065630 -0.000000000451 -1241.38631065643 -0.000000000136 -1241.38631065648 -0.000000000045 -1241.38631066 19 1.235257834663e+03 -7.782286527060e+03 2.859072480096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 3.15D+03 4.76D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 8.17D+02 6.27D+00. 156 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 2.78D+00 1.17D-01. 156 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.80D-03 4.31D-03. 114 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 2.72D-07 4.23D-05. 20 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.32D-11 9.88D-07. 2 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 1.55D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 760 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 655.227 -0.864 392.594 -7.101 -4.469 129.785 1300.844 -46.910 863.781 -18.668 -12.269 206.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8853S 2018-03-15T07:31:17.000+01:00 -18.79700 -18.79109 -14.07405 -14.04666 -13.97667 -9.97241 -9.97085 -9.96985 -9.96244 -9.95678 -9.94741 -9.93616 -9.93394 -9.92458 -9.92391 -9.91993 -9.91754 -9.91447 -9.91392 -9.91162 -9.90850 -9.90850 -9.90323 -9.90134 -9.90109 -9.89691 -9.89628 -9.89506 -9.89286 -0.98107 -0.96265 -0.95244 -0.85628 -0.81120 -0.78220 -0.77339 -0.75238 -0.72390 -0.70659 -0.70243 -0.68457 -0.67886 -0.67470 -0.66651 -0.64881 -0.61123 -0.59563 -0.58706 -0.57352 -0.56556 -0.54818 -0.53742 -0.53459 -0.53000 -0.50453 -0.49638 -0.48874 -0.47609 -0.46701 -0.46406 -0.43662 -0.42957 -0.42928 -0.42292 -0.41754 -0.41516 -0.40628 -0.40139 -0.39788 -0.39709 -0.38248 -0.37203 -0.37065 -0.36900 -0.36811 -0.35855 -0.35635 -0.35107 -0.34982 -0.34156 -0.33637 -0.33501 -0.32624 -0.32332 -0.32236 -0.31504 -0.30542 -0.30458 -0.30079 -0.28931 -0.28009 -0.27788 -0.27696 -0.27323 -0.24183 -0.23246 -0.22830 -0.22185 -0.20950 -0.19342 -0.18789 -0.16476 -0.09781 -0.06890 -0.04438 -0.03406 -0.02974 0.00189 0.00668 0.02266 0.02810 0.03629 0.06535 0.07488 0.07924 0.08530 0.08611 0.09162 0.09778 0.10508 0.10758 0.11086 0.12181 0.12580 0.13170 0.13462 0.13640 0.14385 0.14712 0.15047 0.15791 0.16000 0.16102 0.16385 0.16578 0.16930 0.17201 0.17947 0.17977 0.18116 0.18479 0.19114 0.19762 0.19899 0.20632 0.20916 0.22077 0.22430 0.22843 0.23370 0.23695 0.23986 0.24496 0.24608 0.25361 0.25540 0.25926 0.26437 0.26565 0.26855 0.27495 0.27527 0.27827 0.27985 0.28308 0.28779 0.29431 0.30012 0.30319 0.30481 0.30808 0.31843 0.32265 0.32439 0.32937 0.33145 0.33374 0.33970 0.34632 0.34883 0.35594 0.35938 0.36285 0.36470 0.36790 0.36944 0.37263 0.37526 0.37628 0.38138 0.38430 0.38952 0.39094 0.39761 0.40065 0.40312 0.40936 0.41398 0.41869 0.41975 0.42241 0.42682 0.42765 0.43046 0.43495 0.43976 0.44506 0.45882 0.46604 0.46877 0.47105 0.47405 0.49089 0.49718 0.50300 0.50780 0.51951 0.52669 0.53206 0.54945 0.56131 0.56340 0.57903 0.58861 0.59864 0.60392 0.60622 0.61277 0.61813 0.62291 0.62673 0.62751 0.63991 0.64895 0.66228 0.66762 0.68886 0.69649 0.71229 0.72204 0.72930 0.73671 0.76441 0.77282 0.78152 0.80474 0.80845 0.81760 0.84813 0.85706 0.87039 0.87567 0.87783 0.88238 0.89451 0.91824 0.92618 0.93552 0.94306 0.94496 0.95349 0.96181 0.97850 0.98366 0.98608 0.99984 1.00959 1.01697 1.03312 1.03465 1.05513 1.06450 1.06602 1.07203 1.07344 1.07603 1.07949 1.08547 1.09248 1.11296 1.11767 1.13445 1.14246 1.16323 1.17124 1.17757 1.20109 1.21376 1.21620 1.23296 1.25411 1.26067 1.27235 1.27583 1.29326 1.31881 1.34857 1.37912 1.43336 1.45494 1.45994 1.48875 1.53383 1.54530 1.59612 1.78271 1.81199 22.26014 22.27714 22.45428 22.49376 22.50204 22.51848 22.52839 22.56683 22.56770 22.58328 22.61168 22.62266 22.62849 22.63734 22.63984 22.67687 22.68216 22.69707 22.70016 22.72839 22.75947 22.77999 22.78525 22.80001 31.45763 31.55041 31.59810 41.55596 41.56966 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.241421 -0.229634 -0.056426 -0.440818 0.007282 0.313561 0.237155 0.223998 -0.093881 -0.094042 -0.330802 -0.313219 -0.313573 -0.322702 -0.292411 -0.287803 -0.236590 -0.234227 0.518519 0.221358 0.204248 -0.504918 -0.425899 -0.435903 -0.341119 -0.242929 -0.246253 -0.683995 -0.681861 0.181993 0.287404 0.266481 0.264603 0.278473 0.226619 0.217376 0.231570 0.228024 0.275230 0.203698 0.222309 0.249067 0.209497 0.213301 0.209860 0.209777 0.206293 0.233617 0.233130 0.205886 0.235020 0.235078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.241421 -0.229634 -0.056426 -0.162346 0.007282 0.313561 0.237155 0.223998 -0.093881 -0.094042 -0.148809 -0.025815 -0.047093 -0.058099 -0.065792 -0.070427 -0.005020 -0.006202 0.518519 0.221358 0.204248 -0.229689 -0.222201 -0.213594 -0.092052 0.179869 0.173384 -0.010955 -0.005877 0.00000 1.88322303e+00 -1.45966955e+00 -3.32347853e-02 6.55227427e+02 -8.63723717e-01 3.92593717e+02 -7.10091589e+00 -4.46928082e+00 1.29785218e+02 -4.4701 -2.3310 -0.0007 0.0002 0.0008 2.0252 3.5160 18.9865 25.0678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.3748 18.9414 25.0269 38.1037 59.8785 66.7718 85.9529 95.1239 99.5846 101.1017 109.4418 123.0939 141.2869 151.9084 186.2338 205.2838 216.5995 238.6458 244.4626 247.0305 259.5288 270.2703 301.7996 312.0335 316.1261 329.6211 367.2315 394.3009 399.6933 410.5523 428.6793 462.9126 470.3441 482.6475 500.4391 507.1457 549.8704 572.3978 583.6613 599.3748 614.9673 625.2594 626.9770 639.9269 648.3253 653.0953 687.8951 741.1136 745.0447 748.7828 751.1411 764.6861 777.3792 794.8629 798.4110 826.3280 828.9956 837.6845 856.9268 870.6910 877.6439 881.7748 885.2103 901.3143 905.9775 923.2862 933.8390 944.2187 980.6745 990.0948 994.8198 998.1623 1021.5788 1029.5833 1030.9202 1032.5292 1066.4486 1105.3678 1114.0115 1116.4696 1127.9889 1132.5291 1133.5181 1135.5796 1156.0935 1164.1483 1179.1605 1194.9694 1223.5022 1228.5737 1252.8851 1260.8761 1261.0518 1264.2118 1275.6612 1283.6023 1294.2583 1337.0409 1348.5718 1363.7314 1365.0899 1380.3931 1395.1980 1399.6300 1401.9504 1405.3394 1424.6291 1434.3566 1439.4784 1450.4275 1459.7627 1460.6353 1471.9472 1474.1321 1476.5187 1485.2388 1488.0565 1501.2101 1524.6410 1531.6101 1551.5212 1553.4732 1573.9899 1586.3918 1605.2910 1612.4104 1629.1547 2954.2931 2954.7434 2963.2111 2997.8372 2998.6953 3013.2065 3014.2716 3095.0134 3095.9317 3097.1031 3107.7350 3109.0976 3125.3588 3128.1708 3135.1025 3144.0880 3153.5334 3167.2483 3167.4868 3171.0223 3180.5223 3194.9292 3404.1075 4.6253 4.5651 5.1978 4.2506 4.2387 3.0836 4.0424 3.6221 3.6260 4.1196 1.7405 2.0161 4.7810 4.5167 4.3587 4.2313 3.8712 1.2283 1.3705 3.1737 4.4418 5.0143 4.2961 5.7494 4.6506 5.2013 3.9027 6.2610 4.6251 3.4931 5.5315 2.9950 2.9095 5.8224 6.5353 3.3712 5.9291 3.1144 5.8445 7.0111 2.1590 4.7348 4.5359 6.1090 3.3089 3.2260 5.8822 2.9173 3.3530 4.5476 1.4290 4.6738 1.3815 1.4321 2.7575 1.1227 1.1189 5.9320 1.7408 4.7913 1.5562 3.8839 1.6203 3.4228 1.3987 6.8868 1.5571 1.3708 1.3476 1.3280 3.1254 1.3119 2.2980 2.1448 2.6939 2.5852 4.9350 2.1559 2.2708 2.2044 2.1000 2.1938 1.4364 1.4409 1.2664 1.4496 1.4935 1.8132 1.9305 1.5164 2.8250 2.1678 1.3422 1.1419 1.3586 1.6954 3.9638 2.2049 2.3999 1.4014 1.4424 2.2956 1.7615 1.2609 3.4141 2.0842 4.9779 5.3120 2.4863 2.7133 1.0396 1.0398 1.9533 1.3302 1.0824 1.1451 1.0996 2.0647 6.6073 5.2762 6.1378 7.6068 2.5056 4.2668 6.1747 4.8096 6.4111 1.0553 1.0552 1.0861 1.0363 1.0363 1.1075 1.1076 1.0989 1.0989 1.0868 1.1014 1.1014 1.0863 1.0892 1.0877 1.0914 1.0939 1.0978 1.0936 1.0994 1.0902 1.0935 1.0731 0.0000 0.0010 0.0019 0.0036 0.0090 0.0081 0.0176 0.0193 0.0212 0.0248 0.0123 0.0180 0.0562 0.0614 0.0891 0.1051 0.1070 0.0412 0.0483 0.1141 0.1763 0.2158 0.2306 0.3298 0.2738 0.3330 0.3101 0.5735 0.4353 0.3469 0.5989 0.3781 0.3792 0.7991 0.9643 0.5109 1.0562 0.6012 1.1731 1.4840 0.4811 1.0906 1.0506 1.4740 0.8194 0.8107 1.6400 0.9441 1.0966 1.5022 0.4750 1.6102 0.4919 0.5331 1.0357 0.4517 0.4531 2.4525 0.7531 2.1401 0.7062 1.7792 0.7481 1.6383 0.6764 3.4589 0.8000 0.7201 0.7636 0.7670 1.8224 0.7701 1.4130 1.3395 1.6868 1.6239 3.3068 1.5520 1.6604 1.6189 1.5743 1.6579 1.0874 1.0947 0.9973 1.1575 1.2235 1.5255 1.7027 1.3485 2.6127 2.0306 1.2576 1.0752 1.3026 1.6458 3.9121 2.3224 2.5715 1.5356 1.5837 2.5773 2.0203 1.4553 3.9535 2.4252 5.9526 6.4391 3.0354 3.3631 1.3053 1.3070 2.4934 1.7031 1.3903 1.4883 1.4346 2.7415 9.0492 7.2923 8.7052 10.8158 3.6573 6.3267 9.3751 7.3673 10.0256 5.4269 5.4280 5.6190 5.4871 5.4904 5.9246 5.9293 6.2018 6.2054 6.1418 6.2671 6.2728 6.2520 6.2799 6.2991 6.3568 6.4094 6.4887 6.4647 6.5132 6.4978 6.5766 7.3268 0.0410 0.0670 0.5226 0.5337 3.1349 4.0380 1.4129 0.0355 5.1730 0.6966 1.4386 0.0327 1.4410 3.1515 6.9902 4.6316 6.2614 0.4739 0.0737 0.1519 1.9692 5.2287 3.9929 0.9860 0.9914 6.8728 6.7262 0.3303 3.1167 5.3341 1.3982 1.5386 0.3329 17.3194 5.9365 0.1119 25.5277 3.0441 5.0304 4.7650 2.5222 4.4517 0.7644 49.7748 35.2031 39.3520 2.9568 0.0677 6.0172 11.4232 90.2482 2.6126 86.1450 36.9798 0.4478 10.8364 0.0086 3.5986 3.6727 2.8164 10.0598 12.7735 0.6917 75.0247 19.9333 1.7230 24.1764 2.2358 3.7086 0.6205 23.9614 0.3599 5.9819 12.7616 107.6846 42.8721 62.1800 11.1608 2.3556 2.0858 134.0891 209.4436 4.4797 4.7335 0.8895 15.8250 26.9308 88.0441 104.2296 24.0589 47.9781 425.2271 134.5314 1.4022 16.1506 0.3630 18.2486 65.2064 64.5105 36.7699 18.4756 164.6460 45.0127 12.3763 46.1805 37.6022 194.0647 61.8161 16.4640 1.6596 7.9726 15.8584 28.2399 79.9948 17.1993 67.2064 21.1694 177.2228 87.8579 56.9218 51.9022 122.2229 94.8980 19.5528 134.0134 42.0791 12.1716 65.3935 20.0444 59.0375 21.6290 36.7919 24.3843 42.5165 27.8861 24.4861 13.4030 28.3402 35.1261 14.9597 13.0066 13.2435 20.0265 21.7413 30.6735 23.7798 34.9784 5.0243 21.8649 1.9045 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.12 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.01 0.04 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 0.00 0.07 0.00 -0.01 -0.03 0.00 0.00 0.05 -0.01 -0.01 -0.11 0.00 0.01 0.13 -0.01 -0.01 -0.08 0.00 0.00 0.10 -0.01 -0.01 -0.15 0.00 0.01 0.17 -0.01 -0.01 -0.14 0.00 0.01 0.15 0.00 0.00 0.06 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 0.08 0.00 -0.01 0.12 0.00 -0.01 0.11 0.01 0.02 -0.19 0.00 -0.02 0.06 0.02 0.02 -0.27 0.00 -0.02 0.01 -0.01 -0.02 -0.14 0.00 0.01 0.14 0.00 -0.01 -0.07 -0.01 0.00 0.09 0.00 0.00 0.08 -0.01 -0.02 -0.21 0.00 0.01 0.22 -0.01 -0.01 -0.17 0.00 0.01 0.19 0.01 0.02 -0.08 0.00 0.00 0.13 0.00 -0.01 0.19 0.00 -0.02 0.16 0.01 -0.03 -0.19 0.01 0.08 -0.18 0.00 0.04 0.11 -0.01 -0.08 0.10 0.02 0.03 -0.32 0.02 0.08 -0.26 0.02 -0.03 -0.27 0.00 -0.02 0.06 0.00 -0.07 -0.04 0.01 0.05 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.06 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