Gaussian 09 GINC-KIMIK2031 CBGUSER 000210478 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.24600319999973 0 1 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25697.inp" -scrdir="/scratch/" chk=000210478.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 000210478 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 12 19 15 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 41 42 16 17 18 20 43 21 44 23 24 45 46 47 22 48 22 49 50 25 51 26 52 27 53 27 54 1.3325 1.4533 1.4393 1.2147 1.4996 1.4996 1.4953 1.5002 1.5007 1.4981 1.5423 1.1111 1.1117 1.5414 1.1121 1.1123 1.1125 1.1101 1.1112 1.1119 1.548 1.1093 1.1143 1.539 1.114 1.1111 1.5127 1.1138 1.5092 1.1131 1.1086 1.4018 1.4018 1.4971 1.3979 1.0898 1.3969 1.0914 1.4029 1.4075 1.0945 1.0964 1.0937 1.3986 1.0884 1.399 1.0884 1.088 1.3964 1.0917 1.395 1.0965 1.3987 1.0891 1.3983 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 36 5 5 5 13 13 38 2 2 2 10 10 14 11 11 11 15 15 41 12 12 16 3 3 13 14 14 20 14 14 21 15 15 23 2 2 2 45 45 46 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 1 1 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 14 40 14 40 40 15 41 42 41 42 42 16 17 17 13 18 18 20 43 43 21 44 44 23 24 24 45 46 47 46 47 47 22 48 48 22 49 49 21 50 50 25 51 51 26 52 52 27 53 53 27 54 54 25 26 26 114.2269 109.6906 111.5186 111.2553 109.6022 111.2102 110.9948 109.1304 108.3036 112.8515 109.215 109.6573 107.6115 109.3515 112.7966 108.2811 109.5797 109.4334 107.3306 109.4865 112.7315 108.4122 109.5156 109.2643 107.356 109.3574 108.2984 112.7971 109.1279 109.6646 107.5151 107.3291 113.9428 111.8929 110.4373 107.583 105.5167 108.1636 110.089 113.8368 108.8368 110.0728 105.7472 101.6472 110.6696 108.767 112.6446 111.0181 111.6148 111.5675 108.8063 110.3395 110.3976 110.3475 105.1816 119.7613 120.4318 119.8043 122.0712 120.474 117.4503 119.9563 119.9884 120.0544 120.0842 119.153 120.7607 122.773 117.3777 119.8466 110.6215 102.6764 110.3825 110.8391 111.1886 110.8388 120.164 119.8691 119.9668 120.0722 119.9294 119.9983 119.9187 120.044 120.0373 120.5478 120.5441 118.9073 120.7691 118.9652 120.2653 117.9431 120.826 121.2308 117.6933 120.8975 121.4089 118.3457 118.457 123.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 19 19 19 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 10 10 40 40 11 11 41 41 42 42 12 12 17 17 12 12 16 16 3 3 13 13 14 14 43 43 14 14 44 44 15 15 24 24 15 15 23 23 16 16 48 48 17 17 49 49 18 18 51 51 18 18 52 52 23 23 53 53 24 24 54 54 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 14 40 45 46 47 8 28 29 8 28 29 9 30 31 9 30 31 12 36 37 12 36 37 6 32 33 6 32 33 7 34 35 7 34 35 13 38 39 13 38 39 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 2 14 40 2 14 40 2 14 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 3 18 3 18 3 18 20 43 20 43 21 44 21 44 23 24 23 24 22 48 22 48 22 49 22 49 25 51 25 51 26 52 26 52 21 50 21 50 20 50 20 50 27 53 27 53 27 54 27 54 1 26 1 26 1 25 1 25 166.6754 -73.4623 49.4942 60.845 179.1546 -62.6451 60.2616 179.0554 -61.9172 -176.0285 -57.2347 61.7928 -60.3179 61.8829 -179.4876 175.818 -61.9812 56.6483 135.1687 -102.2311 17.3656 -102.0119 20.5883 140.185 60.0886 -62.0827 179.2092 -176.8071 61.0216 -57.6865 -59.9307 -178.7459 62.3834 176.8377 58.0226 -60.8482 86.0761 -155.1204 -36.5974 -151.6218 -32.8182 85.7047 -60.0186 64.0572 -178.6116 -178.2424 -54.1667 63.1645 64.0642 -171.8601 -54.5289 59.8935 178.1924 -64.2776 -64.2164 54.0825 171.6125 178.3477 -63.3534 54.1766 -152.4169 89.1265 -36.8796 82.8364 -35.6202 -161.6263 -31.8447 -150.3013 83.6926 171.8705 49.83 -65.0858 52.2751 -69.7654 175.3188 -63.1896 174.77 59.8542 148.7429 -31.852 -98.2291 81.176 27.4547 -153.1403 -1.9362 177.2937 119.1824 -61.5877 -124.9753 54.2546 179.295 -0.3635 -0.1138 -179.7724 -179.4472 1.074 -0.0424 -179.5212 -167.1754 12.2259 13.5817 -167.017 0.1611 -179.9707 179.8194 -0.3124 0.1518 -179.8785 179.6221 -0.4082 179.8343 0.1713 0.4473 -179.2158 179.9447 -0.2637 -0.6357 179.1559 -0.0519 179.8923 -179.9199 0.0242 -0.1048 179.9511 179.9256 -0.0185 -0.0203 -179.906 179.6482 -0.2375 0.3823 -179.8275 -179.4066 0.3836 179.8293 -0.2375 -0.2855 179.6477 179.9903 0.0572 0.2013 -179.7319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 17056 LenP2D= 51831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.47D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00305 0.00358 0.00389 0.00496 0.00558 0.00629 0.00712 0.00732 0.00774 0.00998 0.01152 0.01318 0.01516 0.01649 0.01939 0.02015 0.02063 0.02078 0.02088 0.02100 0.02103 0.02105 0.02109 0.02109 0.02111 0.02115 0.02119 0.02119 0.02129 0.02136 0.02144 0.02530 0.03182 0.04046 0.04138 0.04332 0.04436 0.04533 0.04727 0.05227 0.05247 0.05320 0.05390 0.05421 0.05573 0.05742 0.06050 0.06098 0.07598 0.07987 0.08735 0.08808 0.08875 0.08930 0.09028 0.09104 0.09207 0.09386 0.09567 0.09977 0.10537 0.12000 0.12627 0.12784 0.13218 0.14368 0.15750 0.15938 0.15959 0.15993 0.15996 0.16000 0.16000 0.16000 0.16001 0.16010 0.16013 0.16037 0.16309 0.16793 0.17782 0.19023 0.20429 0.21107 0.21933 0.21964 0.22001 0.22002 0.22277 0.23150 0.23488 0.23724 0.24597 0.24699 0.24959 0.25000 0.25134 0.25462 0.26496 0.27198 0.28275 0.28418 0.28722 0.29527 0.30620 0.31069 0.31356 0.31474 0.31898 0.32192 0.32221 0.32231 0.32322 0.32349 0.32399 0.32410 0.32422 0.32454 0.32466 0.32519 0.32601 0.32647 0.32748 0.32826 0.33582 0.34036 0.34074 0.34165 0.34307 0.34407 0.34574 0.34651 0.34747 0.34880 0.34912 0.34998 0.35018 0.35075 0.35436 0.38629 0.40804 0.41352 0.41705 0.41751 0.41913 0.45039 0.45414 0.45532 0.45774 0.45841 0.45971 0.46248 0.48037 0.51547 0.91565 RFO step: Lambda=-9.54538110D-09. 1 2 0.00069786 0.00000034 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 D140 D141 D142 2.65745 2.79130 2.76779 2.39480 2.79875 2.80352 2.79655 2.80713 2.81018 2.80278 2.90712 2.08952 2.11571 2.90211 2.11541 2.08449 2.11765 2.08924 2.08979 2.11562 2.93288 2.10334 2.08934 2.90795 2.08728 2.11390 2.88164 2.10266 2.89036 2.09680 2.09419 2.67571 2.68173 2.84387 2.67269 2.07241 2.66795 2.07195 2.68646 2.68843 2.09457 2.08187 2.09905 2.67225 2.07122 2.67580 2.07149 2.07098 2.66454 2.06756 2.65863 2.06861 2.65732 2.06654 2.66039 2.06662 1.97313 1.92543 1.99575 1.99561 1.91780 1.97666 1.94741 1.92483 1.90129 1.95249 1.90406 1.89342 1.88688 1.92424 1.93931 1.90548 1.89929 1.90858 1.88636 1.93245 1.93965 1.90880 1.89847 1.89828 1.88512 1.93251 1.89392 1.94540 1.91020 1.89461 1.88646 1.96179 1.96097 1.91368 1.90102 1.85476 1.86619 1.95348 1.88800 1.95971 1.89111 1.91304 1.85443 1.81642 1.95261 1.91581 1.99086 1.87671 1.90797 1.97105 1.89197 1.94303 1.90855 1.89397 1.85130 2.10943 2.09602 2.07752 2.11518 2.09763 2.07037 2.10455 2.08369 2.09489 2.10319 2.07554 2.10433 2.14015 2.06429 2.07874 1.95085 1.85007 1.93905 1.91271 1.90000 1.91047 2.09599 2.09282 2.09437 2.09732 2.09293 2.09293 2.08773 2.09769 2.09776 2.10808 2.10171 2.07339 2.11184 2.05910 2.11225 2.06101 2.12830 2.09388 2.05876 2.12933 2.09510 2.06697 2.06828 2.14794 2.95254 -1.17302 0.94828 1.10508 -3.09504 -1.02112 1.01091 3.10014 -1.09808 -2.99394 -0.90471 1.18026 -1.01231 1.09493 -3.10935 2.99246 -1.18348 0.89542 2.33112 -1.80039 0.27226 -1.70865 0.44302 2.51567 1.00048 -1.11149 3.09199 -3.09187 1.07935 -1.00035 -1.00227 -3.09908 1.10872 3.07347 0.97665 -1.09873 1.22872 -2.97228 -0.93154 -2.87958 -0.79740 1.24334 -1.00981 1.12637 -3.10762 -3.09736 -0.96118 1.08802 1.13414 -3.01286 -0.96366 1.01121 3.09827 -1.12961 -1.11985 0.96721 3.02252 3.10637 -1.08976 0.96555 -2.97408 1.17655 -0.94230 1.12424 -1.00832 -3.12717 -0.88069 -3.01325 1.15108 2.93176 0.81417 -1.21568 0.85141 -1.26618 2.98716 -1.16518 3.00041 0.97056 2.42360 -0.74026 -1.80367 1.31567 0.29779 -2.86606 -0.03172 3.11426 2.07646 -1.06075 -2.19470 0.95128 3.10723 -0.02370 -0.01234 3.13992 -3.11310 0.04534 0.00663 -3.11811 -3.10468 0.03431 0.03257 -3.11163 0.00825 -3.13719 3.13912 -0.00633 0.00316 -3.13818 3.12763 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-0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00009 0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00007 0.00004 2.65747 2.79134 2.76779 2.39479 2.79879 2.80356 2.79659 2.80710 2.81011 2.80269 2.90713 2.08952 2.11570 2.90213 2.11540 2.08449 2.11765 2.08925 2.08979 2.11562 2.93283 2.10336 2.08933 2.90798 2.08728 2.11392 2.88167 2.10264 2.89034 2.09684 2.09415 2.67570 2.68174 2.84387 2.67269 2.07242 2.66795 2.07194 2.68646 2.68843 2.09456 2.08187 2.09905 2.67224 2.07122 2.67581 2.07149 2.07098 2.66455 2.06756 2.65863 2.06861 2.65732 2.06653 2.66039 2.06662 1.97316 1.92538 1.99568 1.99558 1.91781 1.97669 1.94740 1.92483 1.90129 1.95248 1.90406 1.89342 1.88689 1.92423 1.93930 1.90550 1.89932 1.90854 1.88636 1.93245 1.93971 1.90880 1.89845 1.89826 1.88511 1.93249 1.89391 1.94543 1.91022 1.89460 1.88646 1.96182 1.96101 1.91362 1.90100 1.85479 1.86617 1.95348 1.88804 1.95972 1.89113 1.91297 1.85444 1.81640 1.95260 1.91577 1.99091 1.87675 1.90795 1.97104 1.89193 1.94302 1.90841 1.89416 1.85129 2.10946 2.09600 2.07751 2.11519 2.09762 2.07037 2.10456 2.08370 2.09488 2.10320 2.07555 2.10431 2.14015 2.06428 2.07875 1.95085 1.85006 1.93906 1.91271 1.90001 1.91046 2.09599 2.09283 2.09436 2.09732 2.09293 2.09294 2.08772 2.09769 2.09776 2.10808 2.10171 2.07338 2.11184 2.05908 2.11227 2.06100 2.12831 2.09388 2.05875 2.12932 2.09511 2.06696 2.06827 2.14795 2.95238 -1.17314 0.94810 1.10517 -3.09495 -1.02105 1.01092 3.10014 -1.09806 -2.99408 -0.90486 1.18013 -1.01237 1.09490 -3.10937 2.99257 -1.18334 0.89557 2.33152 -1.79997 0.27264 -1.70842 0.44327 2.51588 1.00049 -1.11149 3.09198 -3.09183 1.07937 -1.00034 -1.00232 -3.09913 1.10866 3.07337 0.97657 -1.09883 1.22853 -2.97243 -0.93165 -2.87976 -0.79753 1.24325 -1.00981 1.12643 -3.10760 -3.09735 -0.96112 1.08804 1.13413 -3.01282 -0.96366 1.01129 3.09833 -1.12954 -1.11976 0.96728 3.02259 3.10646 -1.08969 0.96562 -2.97398 1.17664 -0.94225 1.12429 -1.00827 -3.12716 -0.88063 -3.01319 1.15111 2.93157 0.81418 -1.21563 0.85116 -1.26622 2.98715 -1.16541 3.00038 0.97057 2.42341 -0.74038 -1.80385 1.31554 0.29767 -2.86612 -0.03276 3.11334 2.07527 -1.06181 -2.19587 0.95024 3.10736 -0.02362 -0.01226 3.13994 -3.11317 0.04527 0.00663 -3.11812 -3.10455 0.03443 0.03257 -3.11164 0.00818 -3.13725 3.13909 -0.00634 0.00310 -3.13818 3.12757 -0.01371 3.14032 0.00315 0.00136 -3.13581 3.14127 -0.00079 -0.00285 3.13828 0.00168 3.13780 -3.13607 0.00005 -0.00728 3.13979 3.13400 -0.00212 0.00101 -3.13973 3.13824 -0.00250 0.00188 -3.14019 -3.13924 0.00188 3.14010 -0.00204 -0.00233 3.13872 -3.14153 0.00061 0.00053 -3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004193 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394643e-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 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 12 19 15 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 41 42 16 17 18 20 43 21 44 23 24 45 46 47 22 48 22 49 50 25 51 26 52 27 53 27 54 1.4063 1.4771 1.4647 1.2673 1.481 1.4836 1.4799 1.4855 1.4871 1.4832 1.5384 1.1057 1.1196 1.5357 1.1194 1.1031 1.1206 1.1056 1.1059 1.1195 1.552 1.113 1.1056 1.5388 1.1045 1.1186 1.5249 1.1127 1.5295 1.1096 1.1082 1.4159 1.4191 1.5049 1.4143 1.0967 1.4118 1.0964 1.4216 1.4227 1.1084 1.1017 1.1108 1.4141 1.096 1.416 1.0962 1.0959 1.41 1.0941 1.4069 1.0947 1.4062 1.0936 1.4078 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 12 12 36 5 5 5 13 13 38 2 2 2 10 10 14 11 11 11 15 15 41 12 12 16 3 3 13 14 14 20 14 14 21 15 15 23 2 2 2 45 45 46 16 16 22 17 17 22 20 20 21 18 18 25 18 18 26 23 23 27 24 24 27 1 1 25 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 10 14 40 14 40 40 15 41 42 41 42 42 16 17 17 13 18 18 20 43 43 21 44 44 23 24 24 45 46 47 46 47 47 22 48 48 22 49 49 21 50 50 25 51 51 26 52 52 27 53 53 27 54 54 25 26 26 113.052 110.3191 114.3478 114.34 109.882 113.2543 111.5786 110.2848 108.9358 111.8696 109.0949 108.4847 108.1101 110.2511 111.1144 109.1758 108.8211 109.3535 108.0806 110.7213 111.134 109.3662 108.7742 108.7637 108.0097 110.7247 108.5138 111.4633 109.4467 108.5529 108.0862 112.4025 112.3555 109.6458 108.9205 106.27 106.9249 111.926 108.1744 112.2834 108.3527 109.6091 106.2509 104.0734 111.876 109.7677 114.0681 107.5275 109.3189 112.9326 108.4017 111.3277 109.3518 108.5163 106.0715 120.8614 120.0934 119.0331 121.191 120.1851 118.6234 120.5821 119.3867 120.0284 120.5038 118.9196 120.5695 122.6216 118.275 119.1032 111.7755 106.0014 111.0994 109.59 108.8617 109.4616 120.0913 119.9097 119.9986 120.1678 119.9161 119.9161 119.6179 120.1888 120.1925 120.784 120.4193 118.7962 120.9994 117.9776 121.0231 118.0872 121.9426 119.9702 117.9583 122.0015 120.0402 118.4287 118.5035 123.0677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 19 19 19 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 10 10 40 40 11 11 41 41 42 42 12 12 17 17 12 12 16 16 3 3 13 13 14 14 43 43 14 14 44 44 15 15 24 24 15 15 23 23 16 16 48 48 17 17 49 49 18 18 51 51 18 18 52 52 23 23 53 53 24 24 54 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 14 40 45 46 47 8 28 29 8 28 29 9 30 31 9 30 31 12 36 37 12 36 37 6 32 33 6 32 33 7 34 35 7 34 35 13 38 39 13 38 39 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 2 14 40 2 14 40 2 14 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 3 18 3 18 3 18 20 43 20 43 21 44 21 44 23 24 23 24 22 48 22 48 22 49 22 49 25 51 25 51 26 52 26 52 21 50 21 50 20 50 20 50 27 53 27 53 27 54 27 54 1 26 1 26 1 25 1 169.1681 -67.2092 54.3324 63.3162 -177.3327 -58.5058 57.9206 177.6247 -62.9153 -171.5401 -51.836 67.624 -58.0013 62.7351 -178.1526 171.4553 -67.8084 51.304 133.5634 -103.1547 15.5991 -97.8986 25.3833 144.1371 57.3231 -63.6837 177.1582 -177.1508 61.8424 -57.3157 -57.4259 -177.5643 63.525 176.0966 55.9582 -62.9525 70.4007 -170.2992 -53.3732 -164.9879 -45.6879 71.2381 -57.8579 64.5362 -178.0534 -177.4657 -55.0716 62.3388 64.9817 -172.6243 -55.2139 57.938 177.5175 -64.722 -64.1625 55.417 173.1775 177.9821 -62.4384 55.3221 -170.4022 67.4114 -53.9901 64.4142 -57.7722 -179.1737 -50.4598 -172.6463 65.9522 167.9774 46.6483 -69.6535 48.7824 -72.5467 171.1515 -66.7601 171.9109 55.609 138.8619 -42.4136 -103.3425 75.3821 17.062 -164.2134 -1.8176 178.4339 118.9721 -60.7764 -125.747 54.5045 178.0311 -1.358 -0.7067 179.9041 -178.3678 2.5978 0.38 -178.6544 -177.885 1.9656 1.8661 -178.2833 0.4728 -179.7477 179.858 -0.3624 0.1813 -179.8043 179.1997 -0.7859 179.9265 0.1762 0.077 -179.6733 179.9823 -0.0452 -0.1617 179.8108 0.096 179.7823 -179.6833 0.0029 -0.4207 179.8931 179.5649 -0.1213 0.0575 -179.8921 179.8118 -0.1378 0.1068 -179.9184 -179.8649 0.1099 179.9165 -0.116 -0.1328 179.8346 -179.998 0.0346 0.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.24600319999973 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445880 0.0478105 0.0457924 -10.00448 -9.98800 -9.94171 -9.92943 -9.92610 -9.92453 -9.92431 -9.92343 -9.92214 -9.91671 -9.91630 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-0.03149 -0.34682 0.49392 -0.00736 -0.02631 -0.69340 -0.24843 -0.04654 -0.02071 0.00087 0.00083 -0.10576 -0.00379 -0.04978 0.01794 -0.00115 0.00795 0.00138 -0.00042 0.00010 0.00970 -0.00388 -0.00014 0.00296 0.00165 0.00209 0.00120 -0.00020 -0.00072 0.00188 -0.00164 0.00115 0.00362 0.00025 -0.01603 0.00020 0.00071 0.00061 -0.00271 -0.00007 -0.00107 -0.00011 -0.00027 0.00000 -0.00001 0.00002 0.00274 0.00085 0.00000 -0.00099 -0.00095 0.00227 0.00000 0.00119 -0.00168 0.00022 -0.00005 0.00004 0.00005 0.00001 0.00005 0.00001 0.00050 0.00001 0.00000 0.00000 0.00000 0.00001 0.02039 0.00783 -0.00002 -0.00109 0.00076 -0.00290 -0.00010 0.00557 -0.00540 0.01017 -0.00789 0.00108 -0.00021 0.00323 0.00641 -0.01252 -0.00277 0.01367 0.00470 0.01048 0.00230 -0.00857 0.00030 -0.01053 0.01581 -0.00298 0.00027 0.01803 0.02528 0.02531 0.01402 -0.00511 -0.03601 -0.03857 0.08986 -0.00232 0.00720 -0.09877 0.01675 -0.02045 -0.00592 -0.02687 -0.01666 -0.02034 -0.00043 -0.02122 0.05202 -0.07293 -0.02208 0.00768 0.03292 -0.00106 0.03999 -0.03002 0.04471 -0.03960 -0.07564 0.02166 -0.00311 -0.00249 0.00229 -0.00739 -0.01382 -0.00154 -0.00057 -0.00649 0.00039 0.00039 0.03163 0.00028 -0.01403 -0.00186 -0.01113 -0.00364 -0.00014 0.00049 -0.01762 0.03131 -0.43803 -0.02896 0.05579 0.19238 0.30110 -0.05135 -0.06042 0.00998 -0.21653 -0.00497 -0.01156 0.23900 -0.02088 -0.30660 -0.34950 -0.38069 0.52489 -0.08229 0.14924 -0.11207 0.36464 0.01018 0.07758 0.02685 -0.26813 -0.08379 0.05004 0.06682 0.03181 -0.02745 -0.01308 0.01030 -0.03129 0.03442 -0.40087 0.06725 -0.32156 -0.22610 0.12154 -0.21711 0.13846 -0.06462 0.04383 -0.02852 0.13054 -0.21588 -0.46870 -0.26052 0.07766 -0.07358 -0.33191 -1.03333 -0.24450 0.33808 0.69630 0.58040 0.16820 0.36282 -0.16985 -0.12036 -0.79615 -0.40500 -0.87445 -0.16366 -0.86394 0.50024 -0.26311 -0.55562 0.40000 -0.20832 -0.70743 0.22272 -0.36185 0.48423 1.34535 -0.07656 -0.43680 0.18434 -1.08742 -0.09208 0.09712 -0.56265 -0.90665 0.03113 0.30117 -0.23469 0.03368 0.23403 0.22149 0.39102 0.62996 0.00198 -0.21706 0.07594 0.20987 0.51634 0.24853 0.29271 0.39669 -0.47712 -0.23273 0.39106 0.31349 0.66430 -0.09643 -0.25841 -0.68660 0.13902 -0.46916 0.17052 -0.53788 0.04040 1.37166 -1.17915 1.46452 1.27723 0.44394 0.32084 -1.62032 0.20244 0.35347 -0.27273 0.95228 -0.08435 0.02220 0.30190 -0.23672 0.94765 -0.66476 -0.30885 0.49322 0.32569 0.05185 0.20865 -0.27167 -0.05004 -0.40632 -0.33554 0.20749 -0.15964 0.29548 0.37354 -0.36236 -0.56832 0.13590 0.03605 -0.49400 -0.32514 0.85895 0.20570 -0.16719 0.72218 0.67550 -0.49903 0.64640 0.33187 -0.07278 0.19549 -0.19069 -0.03018 -0.60079 -2.24425 -0.97236 -0.48732 -0.18030 0.31245 -0.13437 -0.60000 0.93647 -0.39363 -0.36927 -0.30150 -2.26816 -0.97475 -0.06679 -0.34303 0.24774 0.08432 -0.10139 1.01311 -1.47081 -0.01594 0.10667 2.34578 0.99483 0.18865 0.06695 0.10938 -0.03970 0.35171 0.01162 0.10342 -0.08210 0.00556 -0.07675 -0.00869 0.00222 -0.00230 -0.12339 0.08185 -0.00380 -0.00969 -0.00736 -0.01682 -0.01457 0.02591 -0.02605 -0.00533 0.01900 0.01341 -0.01052 -0.00322 0.08322 -0.00112 -0.00074 -0.00042 0.00915 0.00037 -0.01036 1 F 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 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 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 1 -1.2112 -0.1123 1.1541 1.6767 -162.6073 -156.9741 -160.0851 -0.3239 7.7108 2.0056 -2.7184 2.9147 -0.1963 -0.3239 7.7108 2.0056 -114.3190 -14.4712 54.2352 0.3449 21.3301 -14.1957 -14.5937 -6.5111 32.1485 -20.7491 -26579.2029 -836.1620 -2033.7688 1267.6073 10.0841 500.5169 -35.7442 638.0687 -7.1673 -4359.7811 -4492.0352 -470.3188 39.2608 159.5797 107.1790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.24600319999973 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5318083 0.0488713 0.0458934 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= 289 289 291 291 292 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 17123 LenP2D= 51978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.84D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 290 290 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1212.29278342414 -1212.43612331848 -0.143339894339 -1212.59811407052 -0.161990752038 -1209.53808578154 3.060028288979 -1212.36244103971 -2.824355258166 -1212.68156457296 -0.319123533254 -1212.69774847821 -0.016183905243 -1212.69880718092 -0.001058702711 -1212.69911157901 -0.000304398096 -1212.69911832922 -0.000006750205 -1212.69916409966 -0.000045770445 -1212.69916936255 -0.000005262893 -1212.69916789956 0.000001462992 -1212.69916983451 -0.000001934946 -1212.69916986719 -0.000000032679 -1212.69916986824 -0.000000001049 -1212.69916986831 -0.000000000076 -1212.69916986834 -0.000000000030 -1212.69916987 18 1.207613132885e+03 -7.374944871295e+03 2.681711239552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. -4.76511395e-01 -4.41647934e-02 4.54044702e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053157710 -0.017483975 0.018218804 0.000642544 -0.008208149 0.010527051 -0.005635879 0.041910647 -0.063990218 0.009502138 -0.019633680 0.006263212 -0.005432268 0.014978026 -0.008990613 -0.001586130 0.010929915 -0.003082438 -0.003833629 0.011155830 -0.006083695 0.003359846 -0.012007287 0.002920524 0.001442131 -0.010814593 0.003295427 0.005339622 0.013333155 -0.002164678 -0.000509160 -0.012311547 0.001173979 -0.002158704 -0.009249420 0.011395873 -0.008982898 -0.001054323 0.001798349 0.006267097 0.010718320 0.003689244 0.009585596 -0.036484896 0.057628449 0.002475753 0.004386001 -0.001775217 -0.001581916 -0.005381197 0.007796175 -0.005875551 0.004432946 -0.005930003 -0.003064658 -0.008501700 0.006919223 0.002598462 0.004441332 -0.009347010 -0.005789216 -0.006940412 0.000938147 -0.005209054 -0.003155700 -0.009088288 -0.006774056 -0.004371006 0.006478953 0.002615669 0.006897226 -0.008018297 -0.002185943 -0.003121857 0.002848272 0.000466895 0.003909478 -0.004284728 -0.033606402 0.010106956 -0.010475225 -0.000063470 -0.001218186 -0.002663311 0.000797283 -0.003422112 -0.001163062 0.002272679 -0.001781008 0.002917254 0.004368555 -0.000008594 0.002828828 -0.001885400 0.001821793 -0.002992510 -0.001780990 -0.000269243 -0.000727441 0.000288566 0.001322856 0.002705731 -0.000660692 0.003666652 0.001162673 0.001164787 -0.000348962 -0.003306259 0.001514550 0.004691577 -0.006278557 -0.001270285 -0.000234324 0.006306836 -0.002070657 0.001929202 0.001133274 0.004664718 -0.004537343 -0.002813871 -0.000747994 0.003321809 -0.001413669 0.001702270 -0.000011336 -0.000570877 0.002856773 0.003884939 0.000769530 -0.000465098 -0.000586992 0.002949661 -0.008127953 0.003576924 -0.005310496 -0.006977958 0.005433904 0.002436581 0.000633240 0.011058774 0.000169419 0.000831529 0.002229612 -0.004764860 -0.003648492 -0.003779510 0.000171449 -0.002765044 -0.001429580 -0.004561109 -0.001423710 -0.000335630 0.000760952 -0.001574313 -0.000973459 0.001030595 0.003135959 -0.002006628 0.001867388 0.004003146 -0.000475224 0.000694576 0.063990218 0.011003784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.72013263515 -1212.72016490513 -0.000032269977 -1212.72016491477 -0.000000009639 -1212.72016507012 -0.000000155349 -1212.72016511633 -0.000000046209 -1212.72016512632 -0.000000009996 -1212.72016512675 -0.000000000427 -1212.72016512676 -0.000000000012 -1212.72016512679 -0.000000000024 -1212.72016513 9 1.206646258047e+03 -7.362222423598e+03 2.675866263570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.287686 -18.759597 -18.758636 -13.987375 -13.985320 -10.009509 -9.996771 -9.946674 -9.938646 -9.935288 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22.049348 15.957583 15.955928 15.958340 15.954443 15.954160 15.953489 15.954229 15.954588 15.958648 15.957859 15.957767 15.957233 15.957098 15.957440 15.954781 15.954532 15.957093 15.956080 15.955666 15.956394 15.954738 15.954589 3.669809 2.613088 2.458739 1.661404 1.805097 1.571586 1.506559 1.644850 1.638360 1.613498 1.618198 1.474118 1.605473 1.592321 1.618448 1.704189 1.633629 1.568155 1.495599 1.572732 1.452108 1.516179 1.464392 1.326246 2.165386 1.376989 1.081480 1.313301 1.433339 1.513674 1.104591 1.235034 1.321984 1.420743 1.202717 1.895365 1.188982 1.367592 1.382559 1.243255 1.429400 1.307653 1.514028 1.517279 1.188692 1.347230 1.578405 1.573730 1.730778 1.317689 1.786619 1.504108 1.245253 1.397145 1.783812 1.383360 1.639915 1.363268 1.159834 1.359775 1.379591 1.528191 1.473912 2.077998 1.152308 1.715511 1.129916 1.287617 2.334977 2.144716 1.681133 1.683346 1.858094 1.397493 1.438830 1.383873 1.867658 2.415231 1.910304 1.247436 1.438159 1.383530 1.784557 1.462034 1.364333 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 F 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 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 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 1.13092 0.86136 1.02446 0.90455 1.18162 1.38327 1.38331 0.34250 0.47614 0.47459 1.13234 0.85940 0.94016 0.91235 1.11127 1.18927 1.13148 0.27359 0.37942 0.36196 1.13244 0.85923 0.97235 0.84635 1.34732 1.00118 1.05811 0.43792 0.29766 0.23558 1.15952 0.83074 0.83838 0.77925 0.90042 1.16192 0.91513 0.08895 0.36011 0.06396 1.15953 0.83073 0.83872 0.78435 0.90291 1.15804 0.91197 0.08350 0.35338 0.06913 1.17436 0.81415 0.73277 0.63712 0.82132 0.93089 0.87102 0.06362 0.19109 0.14833 1.17434 0.81411 0.73041 0.65355 0.91953 0.88061 0.82802 0.12905 0.16840 0.09559 1.17434 0.81414 0.73187 0.63480 0.91182 0.88411 0.83030 0.12037 0.16730 0.09410 1.17435 0.81414 0.73209 0.63134 0.82160 0.93089 0.87152 0.06853 0.19437 0.14630 1.17435 0.81407 0.73415 0.66727 0.81411 0.90050 0.91253 0.05834 0.16853 0.18446 1.17434 0.81415 0.72933 0.65589 0.80950 0.91509 0.90177 0.03321 0.19753 0.13277 1.17446 0.81384 0.74572 0.60075 0.83753 0.93759 0.77861 0.02109 0.18427 0.05529 1.17423 0.81407 0.72472 0.64400 0.87462 0.91539 0.90614 0.08802 0.20606 0.19043 1.17437 0.81391 0.75911 0.37539 0.84231 0.84800 0.91488 0.03630 -0.05301 -0.13433 1.17455 0.81372 0.79166 0.32051 0.94519 0.73133 0.82188 0.05239 0.14281 0.08622 1.17435 0.81401 0.75157 0.53816 0.85243 0.86128 0.92027 0.21901 0.24715 0.06085 1.17434 0.81402 0.75069 0.54086 0.84148 0.84687 0.94511 0.14446 0.16522 0.16231 1.17432 0.81382 0.75331 0.45841 0.91462 0.85250 0.86072 -0.08373 -0.00620 -0.03237 1.17432 0.81428 0.75135 0.65688 0.83220 0.85300 0.97036 0.12269 0.13668 0.20474 1.17438 0.81412 0.75518 0.51407 0.83816 0.84927 0.93550 0.10079 0.11378 0.14094 1.17438 0.81411 0.75525 0.51487 0.84917 0.85602 0.91693 0.20176 0.19370 -0.04287 1.17439 0.81415 0.75522 0.52315 0.84428 0.84702 0.93046 0.15334 0.10908 0.09574 1.17436 0.81398 0.75376 0.55434 0.94430 0.83881 0.84069 0.09797 0.14110 0.14285 1.17439 0.81399 0.75554 0.54754 0.91805 0.84328 0.85192 0.02247 0.20301 0.19184 1.17430 0.81410 0.74775 0.54385 0.91239 0.86593 0.87152 0.05334 0.22007 0.21680 1.17431 0.81410 0.74892 0.54854 0.95365 0.84377 0.85104 0.14577 0.16256 0.15708 1.17446 0.81394 0.78860 0.26952 0.75586 0.87789 0.88516 0.00084 0.05312 0.03762 0.51422 0.27953 0.51274 0.29477 0.51260 0.28568 0.51339 0.25224 0.51160 0.29183 0.51600 0.29275 0.51390 0.28028 0.51268 0.29613 0.51490 0.25649 0.50797 0.25574 0.50963 0.26192 0.51322 0.27860 0.51266 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 F 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 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 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 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-3.4946091,2.3043703,1.1902388,-1.2221133,6.3584091,1.9999389 C01 [X(C22H27F1N2O2)] -0.4967736 0.2691826 0.5495645 @ -0.000002077 -0.000000131 -0.000000519 -0.000014393 -0.000009901 0.000008752 0.000006075 -0.000007260 0.000024981 -0.000007850 -0.000009393 0.000013769 0.000002651 0.000009607 -0.000007452 -0.000004796 -0.000007534 0.000002232 0.000000566 -0.000001239 0.000005991 0.000004248 -0.000004503 -0.000017297 0.000014780 0.000008919 -0.000003820 0.000008488 0.000015387 -0.000014586 -0.000033923 -0.000009523 0.000005076 0.000022441 -0.000006847 0.000009632 0.000029557 0.000026464 0.000009796 0.000002517 0.000014586 -0.000015376 -0.000018457 0.000009446 -0.000028447 -0.000002351 -0.000010087 0.000007195 -0.000002623 -0.000000458 -0.000003626 0.000003390 0.000000955 0.000011063 0.000004850 -0.000004890 0.000001057 -0.000002013 0.000005057 0.000002494 0.000002081 0.000000791 -0.000000636 0.000001623 0.000010474 -0.000003696 -0.000001105 0.000004418 -0.000004060 0.000003042 0.000004019 0.000000088 0.000001208 -0.000005166 -0.000002581 -0.000000486 0.000005372 0.000004627 -0.000000939 -0.000002190 -0.000000803 0.000001456 -0.000007315 -0.000000600 -0.000001568 -0.000005045 -0.000004754 -0.000002589 0.000001014 -0.000004098 0.000005272 0.000001092 -0.000007060 -0.000000207 -0.000002401 0.000008034 0.000000120 -0.000005178 0.000004399 0.000003477 0.000004907 -0.000001731 -0.000000172 0.000004468 0.000003496 -0.000006485 -0.000012504 -0.000003421 -0.000001575 -0.000008244 -0.000002938 -0.000000581 0.000005911 -0.000000012 0.000005843 0.000010169 0.000003959 -0.000007641 -0.000006330 0.000001310 0.000002862 -0.000009320 -0.000005458 -0.000011817 -0.000012909 0.000003150 0.000001863 0.000005026 0.000002905 -0.000000155 -0.000001831 -0.000006448 -0.000000988 -0.000004958 0.000002376 -0.000000665 -0.000008915 0.000003057 -0.000001394 -0.000008157 0.000005026 0.000000154 0.000009173 0.000003884 0.000000791 0.000005187 -0.000005749 0.000000337 0.000011385 -0.000001848 -0.000000523 -0.000007609 -0.000001508 -0.000000025 0.000007615 0.000001088 -0.000001640 -0.000004585 -0.000000477 -0.000000652 0.000002981 -0.000000435 343.24600319999973 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210478 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.24600319999973 0 1 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26591.inp" -scrdir="/scratch/" chk=000210478-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 000210478 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000540 0.000080 0.084882 0.023530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.520433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.9897469176 324 756 324 99 99 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 54 54 54 1.00e+00 60 F C22H27FN2O2 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 0 343.24600319999973 AuxInfo=1/0/N:19,22,20,21,16,17,23,24,25,26,13,11,8,9,6,7,10,18,14,27,15,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,26.1/rA:54FOO1NNCCCCCCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s11;s12;s3s13;s14;s14;s15;s2;s16;s17;s20s21;s18;s18;s23;s24;s1s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s17;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5318083 0.0488713 0.0458934 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= 23436 NPrTT= 118989 LenC2= 17123 LenP2D= 51978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.84D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 290 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1212.32609932731 -1212.46091622887 -0.134816901560 -1212.58015440890 -0.119238180030 -1209.43220765998 3.147946748917 -1212.34462958990 -2.912421929917 -1212.69844486050 -0.353815270607 -1212.71709271695 -0.018647856445 -1212.71968276566 -0.002590048708 -1212.72027749508 -0.000594729421 -1212.72029273175 -0.000015236677 -1212.72022472325 0.000068008498 -1212.72022885855 -0.000004135292 -1212.72022716395 0.000001694599 -1212.72022992232 -0.000002758376 -1212.72023004787 -0.000000125543 -1212.72023005298 -0.000000005111 -1212.72023005314 -0.000000000156 -1212.72023005315 -0.000000000015 -1212.72023005 18 1.206645925474e+03 -7.362222032895e+03 2.675866130450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 600000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.63D+02 1.27D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.78D+02 3.84D+00. 162 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.17D-01 1.28D-01. 162 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 4.92D-04 1.77D-03. 98 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 4.96D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 4.68D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.53D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 754 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.225 16.989 261.925 13.964 -10.187 174.192 475.691 49.126 526.688 38.962 -43.541 334.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8425.900S 2017-11-10T20:26:45.000+01:00 -24.28769 -18.75960 -18.75863 -13.98738 -13.98533 -10.00952 -9.99677 -9.94667 -9.93866 -9.93530 -9.93452 -9.93356 -9.93148 -9.92979 -9.91801 -9.91699 -9.91644 -9.91608 -9.91183 -9.91034 -9.91031 -9.90952 -9.90741 -9.90718 -9.90693 -9.90462 -9.90283 -1.11672 -0.95477 -0.92687 -0.85472 -0.81892 -0.80743 -0.77612 -0.72240 -0.70741 -0.70705 -0.69401 -0.68574 -0.67380 -0.66187 -0.62987 -0.59887 -0.58447 -0.58020 -0.57366 -0.56165 -0.54579 -0.54195 -0.51072 -0.50792 -0.48946 -0.48781 -0.46282 -0.45735 -0.44981 -0.43710 -0.43053 -0.42359 -0.42104 -0.41735 -0.40843 -0.40608 -0.40511 -0.40485 -0.40014 -0.39449 -0.38970 -0.38718 -0.37839 -0.37190 -0.37147 -0.36635 -0.36277 -0.35665 -0.34952 -0.34484 -0.34179 -0.33230 -0.32986 -0.32054 -0.31643 -0.31553 -0.31242 -0.30554 -0.30263 -0.30048 -0.29306 -0.28601 -0.28276 -0.25925 -0.25559 -0.23970 -0.22682 -0.22233 -0.21021 -0.20372 -0.16456 -0.16045 -0.10240 -0.06460 -0.04233 -0.03823 -0.01583 0.03674 0.05533 0.07652 0.08397 0.08484 0.08903 0.09052 0.09188 0.09666 0.09763 0.10436 0.11084 0.11941 0.12369 0.12684 0.12996 0.13121 0.13437 0.13556 0.14009 0.14211 0.14427 0.14818 0.15169 0.15616 0.15915 0.16255 0.16619 0.16832 0.16995 0.17213 0.17644 0.18156 0.18224 0.18755 0.19005 0.19373 0.20304 0.20892 0.21226 0.21824 0.22090 0.22131 0.22780 0.22890 0.23345 0.24425 0.24710 0.24999 0.25294 0.25833 0.26355 0.26937 0.27038 0.28099 0.28690 0.28971 0.30079 0.30111 0.30505 0.31004 0.31634 0.32013 0.32221 0.32539 0.32860 0.33662 0.33802 0.34300 0.34536 0.35031 0.35096 0.35999 0.36065 0.36568 0.36679 0.37214 0.37611 0.38084 0.38259 0.38651 0.38871 0.39681 0.39939 0.40188 0.40450 0.40997 0.41651 0.42297 0.42616 0.43401 0.44258 0.44991 0.45317 0.46461 0.46998 0.47423 0.47706 0.48191 0.48604 0.48826 0.49797 0.49940 0.51374 0.51946 0.53390 0.54744 0.55561 0.56110 0.57669 0.58582 0.58992 0.60475 0.61648 0.61983 0.62870 0.63724 0.64192 0.65043 0.65355 0.66964 0.69282 0.71756 0.72214 0.73191 0.74808 0.75221 0.79182 0.79662 0.81215 0.82567 0.83240 0.85262 0.86280 0.86848 0.87998 0.88400 0.89247 0.89574 0.90369 0.90976 0.91359 0.92080 0.92484 0.94114 0.94430 0.94996 0.95302 0.95936 0.97306 0.98184 1.00901 1.01362 1.03471 1.03513 1.04764 1.05112 1.06026 1.07111 1.08273 1.08847 1.09094 1.09805 1.09925 1.11296 1.12878 1.13313 1.14669 1.14901 1.16826 1.17098 1.17848 1.19652 1.20696 1.21396 1.23246 1.24752 1.25597 1.28215 1.30042 1.31355 1.33642 1.37146 1.40274 1.43025 1.47005 1.50435 1.52091 1.57774 1.61539 1.66703 1.76249 1.91414 22.28240 22.31516 22.46002 22.51109 22.51810 22.53748 22.54238 22.54969 22.55923 22.58256 22.58957 22.60307 22.62504 22.65973 22.66151 22.67122 22.67443 22.67821 22.68872 22.69363 22.75313 22.78076 31.54548 31.55676 41.53774 41.55336 52.97525 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 F O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196582 -0.279420 -0.220754 -0.089912 -0.078172 -0.386427 -0.382091 -0.344792 -0.380663 -0.409600 -0.349577 -0.164233 -0.540759 0.441683 0.117342 -0.426712 -0.381610 0.292698 -0.510745 -0.225365 -0.229793 -0.243550 -0.306319 -0.317080 -0.389301 -0.373497 0.333508 0.204946 0.184555 0.194326 0.232428 0.183131 0.192139 0.208655 0.190174 0.217777 0.224734 0.235527 0.192466 0.192468 0.253975 0.238346 0.240533 0.261893 0.223476 0.230109 0.200217 0.226112 0.224937 0.227666 0.254619 0.284524 0.259822 0.262170 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 F O O N N C C C C C C C C C C C C C C C C C C C C C C -0.196582 -0.279420 -0.220754 -0.089912 -0.078172 0.003074 0.044662 0.030478 0.018165 0.032911 0.078415 0.028236 -0.048438 0.441683 0.117342 -0.186179 -0.119717 0.292698 0.143056 0.000747 -0.004856 -0.015884 -0.051700 -0.032556 -0.129480 -0.111326 0.333508 0.00000 5.38363486e-01 -5.19171666e-01 -2.48458510e-01 3.30225454e+02 1.69888597e+01 2.61925150e+02 1.39635865e+01 -1.01865670e+01 1.74192283e+02 -6.4342 -1.5247 -0.0013 -0.0005 0.0006 11.4617 14.0053 17.4704 18.8280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2615 17.1501 18.6485 31.3498 35.5154 46.1748 55.1318 68.6488 83.3696 94.3192 111.7798 119.6810 136.2475 152.9293 163.1714 179.7127 214.8545 226.9354 243.6774 253.5797 274.3727 283.4872 288.5122 326.0644 341.9007 367.0082 392.5275 402.8578 404.8371 411.3964 414.3244 443.6962 475.3580 480.7205 489.4330 503.0827 559.7220 568.4111 576.7278 594.9278 614.8527 619.2238 624.9827 707.7452 721.9810 726.9736 759.8603 767.9113 774.2046 792.0032 795.3184 821.0369 825.3167 848.0683 851.7317 859.4976 899.7066 918.5998 928.1153 954.6638 974.7282 980.6094 986.7371 988.8853 993.2735 997.3204 1004.2760 1010.2150 1020.7763 1024.6825 1036.2230 1038.4125 1054.9792 1065.3600 1081.4164 1086.1448 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