Gaussian 09 GINC-KIMIK2078 CBGUSER 000266883 EM64L-G09RevD.01 3-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 386.31539999999967 0 1 AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000266883.chk nprocshared=4 mem=3GB #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 000266883 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 29 29 2 3 6 10 11 27 11 7 9 8 11 30 12 13 14 15 16 17 21 31 22 32 23 33 24 34 19 35 20 36 19 20 28 37 38 25 39 25 40 26 41 26 42 43 44 29 45 46 47 48 49 50 51 52 1.447 1.4524 1.7411 1.7159 1.3725 1.4628 1.2071 1.4805 1.449 1.5149 1.541 1.1434 1.4019 1.4028 1.4064 1.4052 1.3998 1.4012 1.3972 1.0944 1.3974 1.0907 1.3958 1.0959 1.3965 1.0933 1.3949 1.0966 1.3932 1.0966 1.4054 1.4074 1.4914 1.0884 1.0886 1.3985 1.0888 1.3987 1.0888 1.3989 1.0894 1.3983 1.0892 1.0885 1.0877 1.5143 1.104 1.1055 1.1009 1.0984 1.1009 1.0981 1.1004 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 11 1 1 7 6 6 6 8 8 11 7 7 12 6 6 14 1 1 16 4 4 5 8 8 21 8 8 22 9 9 23 9 9 24 10 10 19 10 10 20 19 19 20 16 16 18 17 17 18 12 12 25 13 13 25 14 14 26 15 15 26 21 21 22 23 23 24 4 4 4 29 29 45 18 18 18 47 47 48 27 27 27 50 50 51 1 1 1 1 1 1 4 6 6 6 7 7 7 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 6 10 6 10 10 27 7 9 9 8 11 30 11 30 30 12 13 13 14 15 15 16 17 17 5 7 7 21 31 31 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 20 28 28 18 37 37 18 38 38 25 39 39 25 40 40 26 41 41 26 42 42 22 43 43 24 44 44 29 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.8698 108.9458 109.8796 104.352 110.7772 102.6175 118.5857 117.4882 117.7403 118.3473 114.4136 108.5341 108.019 110.1402 109.2183 106.1747 121.4178 118.7061 119.8721 120.9996 118.644 120.3132 119.9685 120.1642 119.867 122.1917 106.7197 131.0875 119.9669 119.8876 120.145 119.9241 120.3454 119.7298 119.4653 120.5772 119.9571 119.4824 120.1317 120.375 120.2245 120.0173 119.7565 120.1783 120.0291 119.7917 119.5654 120.6889 119.7456 120.0612 119.8028 120.136 120.1032 119.927 119.9698 120.1526 119.7639 120.0832 120.1573 119.791 120.0515 120.4396 119.5328 120.0263 120.4316 119.5358 120.0324 119.9264 120.0594 120.0141 119.8632 120.0554 120.0806 109.7912 108.5188 100.7557 112.7252 113.2954 111.0073 111.3492 113.1277 111.2972 106.9153 106.8852 106.9214 111.4647 111.1894 111.5653 107.0203 107.8092 107.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 27 27 11 11 11 1 1 1 9 9 9 1 1 7 7 6 6 11 11 30 30 6 6 8 8 30 30 7 7 13 13 7 7 12 12 6 6 15 15 6 6 14 14 1 1 17 17 1 1 16 16 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 10 10 35 35 10 10 36 36 20 20 28 28 19 19 28 28 19 19 19 20 20 20 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 4 4 4 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 11 11 27 27 27 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 28 28 28 28 28 28 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 7 9 7 9 7 9 16 17 16 17 16 17 5 7 29 45 46 8 11 30 8 11 30 14 15 14 15 12 13 12 13 12 13 4 5 4 5 4 5 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 19 35 19 35 20 36 20 36 25 39 25 39 25 40 25 40 26 41 26 41 26 42 26 42 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 47 48 49 47 48 49 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 44 50 51 52 50 51 52 50 51 52 105.9151 -45.5324 -22.0187 -173.4663 -137.645 70.9075 -153.5997 26.165 -20.2602 159.5045 90.632 -89.6033 2.5947 -177.0576 77.1545 -46.4541 -163.0986 -109.2482 127.317 12.6077 42.0228 -81.4121 163.8787 50.2053 -127.4109 -100.9933 81.3906 -78.3463 100.9351 44.2206 -136.498 160.4565 -20.2621 -121.8918 58.4987 112.1443 -67.4653 -5.983 174.4075 179.5512 -0.1982 0.2781 -179.4713 -179.5363 0.1585 -0.2436 179.4513 -176.7589 3.0003 0.8177 -179.4231 177.0655 -4.1303 -0.5676 178.2366 179.8895 0.369 0.1242 -179.3964 -179.9198 -0.2629 -0.1549 179.502 -0.1206 -179.9357 179.6282 -0.1869 0.0515 179.887 -179.6453 0.1902 -0.4822 179.93 179.7571 0.1693 -0.0208 179.8007 -178.822 0.9995 0.049 -179.9195 179.5707 -0.3977 0.0125 -179.9539 -179.6453 0.3884 -0.1905 179.7779 179.8686 -0.163 0.1599 -179.8738 -179.8987 0.0677 120.7843 0.344 -120.0666 -59.1565 -179.5968 59.9927 -0.0718 -179.9458 179.7427 -0.1312 0.1064 179.9804 -179.7286 0.1454 -0.1002 -179.7687 179.4855 -0.183 0.3547 -179.9769 -179.4659 0.2025 50.5335 -68.7913 171.1162 171.6432 52.3184 -67.7741 -61.2365 179.4387 59.3462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 312 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= 25200 NPrTT= 127937 LenC2= 21488 LenP2D= 64845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.64D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00236 0.00444 0.00543 0.00600 0.00707 0.00828 0.00869 0.01012 0.01532 0.01554 0.01708 0.01768 0.01905 0.01973 0.02030 0.02040 0.02072 0.02077 0.02088 0.02091 0.02093 0.02102 0.02106 0.02110 0.02112 0.02113 0.02115 0.02117 0.02119 0.02121 0.02124 0.02128 0.02130 0.02149 0.02238 0.02364 0.02515 0.04257 0.05079 0.05160 0.05464 0.05725 0.05804 0.06417 0.06708 0.07185 0.07278 0.07372 0.09755 0.11211 0.11700 0.12473 0.13766 0.14814 0.15133 0.15739 0.15798 0.15873 0.15937 0.15983 0.15991 0.15996 0.15999 0.16000 0.16000 0.16002 0.16004 0.16008 0.16011 0.16024 0.16032 0.16068 0.16168 0.16244 0.17086 0.17918 0.18408 0.20749 0.21684 0.21900 0.21991 0.22000 0.22030 0.22294 0.22749 0.22921 0.23210 0.23636 0.23863 0.24544 0.25001 0.25257 0.25403 0.26158 0.26705 0.27434 0.28237 0.30200 0.30748 0.31702 0.32516 0.33094 0.33335 0.33358 0.33567 0.33584 0.33715 0.33863 0.33880 0.34034 0.34058 0.34132 0.34174 0.34408 0.34536 0.34752 0.34839 0.34912 0.34928 0.34957 0.34967 0.34986 0.34998 0.35079 0.35981 0.37789 0.39018 0.40550 0.41414 0.41658 0.41704 0.41827 0.42187 0.42891 0.44977 0.45216 0.45361 0.45449 0.45642 0.45799 0.45852 0.45958 0.46073 0.46187 0.47576 0.50430 0.53452 0.88683 0.95549 RFO step: Lambda=-3.62950226D-08. 1 2 0.00132173 0.00000089 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.08658 3.09272 3.75953 3.54680 2.63084 2.83299 2.36631 2.84785 2.72392 2.89250 2.90512 2.09037 2.68111 2.68267 2.68920 2.68429 2.65092 2.65341 2.66957 2.06949 2.66818 2.07306 2.66671 2.06458 2.66469 2.06765 2.67028 2.06832 2.66656 2.06834 2.68338 2.68552 2.86835 2.07073 2.07155 2.67246 2.07099 2.67356 2.07046 2.67319 2.07018 2.67471 2.07019 2.07109 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1.92700 1.94090 1.94943 1.93874 1.88266 1.86815 1.88056 1.93487 1.93493 1.91443 1.90046 1.88969 1.88828 1.82389 -0.53772 -0.49775 -2.85936 -2.46839 1.45319 -2.76579 0.35174 -0.46378 2.65375 1.45046 -1.71519 0.04269 -3.09778 1.48808 -0.65034 -2.69592 -1.54277 2.52884 0.56963 0.71587 -1.49571 2.82827 1.10443 -1.99552 -1.13262 2.05062 -1.48940 1.63749 0.65813 -2.49815 2.71801 -0.43827 -2.07026 1.07250 1.94661 -1.19382 -0.13479 3.00797 3.12504 -0.01046 -0.00170 -3.13719 -3.12124 0.01114 0.00617 3.13854 -3.11925 -0.00045 -0.02075 3.09805 3.13684 -0.03092 0.03503 -3.13274 3.12001 0.00106 0.00398 -3.11497 -3.12385 -0.00218 -0.00765 3.11402 -0.00250 -3.14101 3.13296 -0.00555 -0.00645 3.13807 -3.13876 0.00576 -0.00270 3.13481 -3.12151 0.01601 -0.02569 3.11878 -3.14025 0.00421 0.00465 -3.13390 3.12334 -0.01520 0.00281 3.14035 -3.11850 0.01905 -0.00912 3.12941 3.13699 -0.00766 0.00527 -3.13226 -3.14081 0.00484 2.17689 0.07258 -2.02756 -0.96012 -3.06442 1.11862 0.00225 -3.14089 3.14075 -0.00239 0.00221 -3.13783 3.14086 0.00082 0.01211 -3.13560 -3.12539 0.01009 0.00213 -3.13335 3.14084 0.00537 0.97022 -1.14272 3.05620 3.07676 0.96383 -1.12044 -1.03394 3.13631 1.05204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.008100 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.657309e-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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 29 29 2 3 6 10 11 27 11 7 9 8 11 30 12 13 14 15 16 17 21 31 22 32 23 33 24 34 19 35 20 36 19 20 28 37 38 25 39 25 40 26 41 26 42 43 44 29 45 46 47 48 49 50 51 52 1.6333 1.6366 1.9895 1.8769 1.3922 1.4992 1.2522 1.507 1.4414 1.5306 1.5373 1.1062 1.4188 1.4196 1.4231 1.4205 1.4028 1.4041 1.4127 1.0951 1.4119 1.097 1.4112 1.0925 1.4101 1.0942 1.4131 1.0945 1.4111 1.0945 1.42 1.4211 1.5179 1.0958 1.0962 1.4142 1.0959 1.4148 1.0956 1.4146 1.0955 1.4154 1.0955 1.096 1.096 1.5309 1.1042 1.1015 1.1056 1.1029 1.1062 1.1034 1.1028 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 11 1 1 7 6 6 6 8 8 11 7 7 12 6 6 14 1 1 16 4 4 5 8 8 21 8 8 22 9 9 23 9 9 24 10 10 19 10 10 20 19 19 20 16 16 18 17 17 18 12 12 25 13 13 25 14 14 26 15 15 26 21 21 22 23 23 24 4 4 4 29 29 45 18 18 18 47 47 48 27 27 27 50 50 51 1 1 1 1 1 1 4 6 6 6 7 7 7 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 6 10 6 10 10 27 7 9 9 8 11 30 11 30 30 12 13 13 14 15 15 16 17 17 5 7 7 21 31 31 22 32 32 23 33 33 24 34 34 19 35 35 20 36 36 20 28 28 18 37 37 18 38 38 25 39 39 25 40 40 26 41 41 26 42 42 22 43 43 24 44 44 29 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 120.3844 113.1763 107.3858 104.8096 108.9418 100.2737 116.4817 107.8552 110.7042 121.6329 117.9403 105.2907 104.7226 112.6949 108.7489 106.6383 122.6087 118.1011 119.2851 124.0177 116.1298 119.8097 118.5151 117.8318 123.6375 123.7124 109.6693 126.6183 120.14 119.6496 120.2094 120.4456 119.416 120.1363 119.5588 120.2187 120.2095 120.1943 118.3039 121.4842 117.5658 120.6692 121.7518 117.598 120.3409 122.0507 118.7382 120.9287 120.3326 121.2272 119.2426 119.5299 121.2307 119.2269 119.542 120.3756 119.6398 119.9843 120.0705 119.7742 120.1551 120.5157 119.4492 120.0348 119.9616 119.8344 120.2038 119.682 120.1844 120.1335 119.9324 120.0392 120.0275 110.5247 108.4331 103.3893 111.5207 112.2177 110.4041 111.2043 111.6945 111.0833 107.8674 107.0366 107.7488 110.859 110.8659 109.6888 108.8881 108.2706 108.1893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 27 27 11 11 11 1 1 1 9 9 9 1 1 7 7 6 6 11 11 30 30 6 6 8 8 30 30 7 7 13 13 7 7 12 12 6 6 15 15 6 6 14 14 1 1 17 17 1 1 16 16 8 8 31 31 8 8 32 32 9 9 33 33 9 9 34 34 10 10 35 35 10 10 36 36 20 20 28 28 19 19 28 28 19 19 19 20 20 20 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 4 4 4 45 45 45 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 11 11 27 27 27 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 28 28 28 28 28 28 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 7 9 7 9 7 9 16 17 16 17 16 17 5 7 29 45 46 8 11 30 8 11 30 14 15 14 15 12 13 12 13 12 13 4 5 4 5 4 5 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 19 35 19 35 20 36 20 36 25 39 25 39 25 40 25 40 26 41 26 41 26 42 26 42 18 37 18 37 18 38 18 38 16 37 16 37 17 38 17 38 47 48 49 47 48 49 22 43 22 43 21 43 21 43 24 44 24 44 23 44 23 44 50 51 52 50 51 52 50 51 104.5046 -30.796 -28.5187 -163.8193 -141.4206 83.2788 -158.3715 20.2439 -26.4729 152.1424 83.2122 -98.1725 2.4625 -177.4788 85.2327 -37.2922 -154.4922 -88.3988 144.8916 32.6351 40.9974 -85.7122 162.0313 63.287 -114.3222 -64.8684 117.5224 -85.3505 93.8186 37.6994 -143.1315 155.7145 -25.1165 -118.6465 61.4143 111.4985 -68.4407 -7.7499 172.3109 179.0609 -0.5905 -0.0988 -179.7501 -178.8421 0.6295 0.3554 179.827 -178.7206 -0.0283 -1.1944 177.4978 179.7298 -1.7718 2.0136 -179.488 178.7568 0.0573 0.2276 -178.4719 -178.9784 -0.1274 -0.4398 178.4112 -0.1433 -179.9675 179.506 -0.3181 -0.3702 179.7983 -179.838 0.3305 -0.1534 179.6101 -178.8458 0.9177 -1.4752 178.6887 -179.9248 0.239 0.2669 -179.5574 178.9515 -0.8729 0.1638 179.9289 -178.6662 1.0989 -0.5218 179.3021 179.743 -0.4331 0.2993 -179.465 -179.9639 0.2717 124.6512 4.0853 -116.2461 -55.0798 -175.6457 64.0229 0.1308 -179.96 179.9543 -0.1364 0.1253 -179.784 179.9562 0.0469 0.6954 -179.6569 -179.0668 0.5809 0.1214 -179.5263 179.957 0.3093 55.5974 -65.466 175.1139 176.2985 55.235 -64.185 -59.2377 179.6989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.31539999999967 AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2217649 0.1227986 0.1060438 -14.02230 -10.02565 -9.95463 -9.95445 -9.94288 -9.93981 -9.93600 -9.93109 -9.93042 -9.92171 -9.92070 -9.90959 -9.90342 -9.90156 -9.90020 -9.89982 -9.89974 -9.89898 -9.89862 -9.89793 -9.89675 -9.89656 -9.89494 -9.88873 -7.92892 -5.94879 -5.94589 -5.94434 -1.09115 -1.03118 -0.96570 -0.94914 -0.86799 -0.81673 -0.78362 -0.77454 -0.75237 -0.72157 -0.70291 -0.69727 -0.68350 -0.67689 -0.67479 -0.66791 -0.63969 -0.60510 -0.58596 -0.57623 -0.56691 -0.54793 -0.54564 -0.53611 -0.52725 -0.50811 -0.49480 -0.47682 -0.46584 -0.46377 -0.44826 -0.44432 -0.43174 -0.42960 -0.42379 -0.41323 -0.40868 -0.40495 -0.40454 -0.40038 -0.39741 -0.39332 -0.39164 -0.38786 -0.37957 -0.37377 -0.36943 -0.35842 -0.35563 -0.35378 -0.34473 -0.34241 -0.33829 -0.33379 -0.32448 -0.32108 -0.31858 -0.31444 -0.30778 -0.30411 -0.29800 -0.29379 -0.28360 -0.27215 -0.26388 -0.25945 -0.25748 -0.25127 -0.24909 -0.23818 -0.22930 -0.22597 -0.22108 -0.21854 -0.19429 -0.07545 -0.05642 -0.05136 -0.04295 -0.03219 -0.02854 -0.02086 0.01107 0.04007 0.06293 0.07113 0.07886 0.08601 0.09342 0.09460 0.10012 0.10533 0.10686 0.10913 0.11355 0.11768 0.12589 0.13305 0.13370 0.13743 0.13940 0.14277 0.14412 0.14486 0.14676 0.15322 0.15814 0.16107 0.16614 0.16708 0.16981 0.17367 0.17818 0.17967 0.18274 0.18813 0.19123 0.19686 0.20539 0.21169 0.21370 0.22724 0.22799 0.22991 0.23411 0.24146 0.25092 0.25453 0.25807 0.26086 0.26557 0.26910 0.27228 0.27521 0.27885 0.28600 0.29008 0.29225 0.30117 0.31112 0.31343 0.31727 0.32296 0.32894 0.33290 0.33564 0.34196 0.34388 0.34843 0.35334 0.35845 0.36379 0.36541 0.36858 0.37077 0.37193 0.37457 0.37826 0.38201 0.38756 0.39338 0.39926 0.40130 0.40235 0.40419 0.41154 0.41508 0.41766 0.42182 0.42663 0.43242 0.43720 0.44335 0.44486 0.45593 0.46120 0.46461 0.47094 0.48123 0.48768 0.49831 0.50196 0.50525 0.51561 0.51711 0.52415 0.53532 0.54465 0.56146 0.57017 0.58304 0.58861 0.59715 0.60483 0.61700 0.62222 0.62659 0.63216 0.63300 0.64421 0.64687 0.65166 0.65755 0.66329 0.67551 0.68225 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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 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AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2078019 0.1125928 0.1001772 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= 329 329 329 329 330 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 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 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= 25200 NPrTT= 127937 LenC2= 21147 LenP2D= 63328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.57D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 327 328 328 328 328 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1641.21481110107 -1641.09062068551 0.124190415559 -1641.69391958877 -0.603298903257 -1641.77051977326 -0.076600184487 -1641.99812903136 -0.227609258102 -1642.01087780464 -0.012748773286 -1642.01510255417 -0.004224749528 -1642.01590566151 -0.000803107339 -1642.01596083923 -0.000055177721 -1642.01596592254 -0.000005083310 -1642.01605415344 -0.000088230900 -1642.01606669179 -0.000012538343 -1642.01606086708 0.000005824701 -1642.01606750303 -0.000006635950 -1642.01606772984 -0.000000226808 -1642.01606773300 -0.000000003153 -1642.01606773306 -0.000000000067 -1642.01606773308 -0.000000000015 -1642.01606773312 -0.000000000046 -1642.01606773 19 1.637232256532e+03 -9.955140018900e+03 3.621306268093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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. 1.36601263e+00 -1.22140794e+00 -1.82993880e-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 16 8 8 8 8 7 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 0.041596322 -0.104958259 0.002618624 -0.032572281 0.104641793 0.151364485 -0.061163047 0.055705364 -0.157648539 -0.004253321 0.019054067 -0.007316669 0.018253742 -0.061167888 0.026427740 -0.014390207 -0.039475879 0.011854510 -0.001791973 0.007232609 -0.017627711 0.006357032 0.005085459 -0.005516227 0.005347561 0.008367252 -0.011528475 0.063249745 -0.009713836 -0.004130833 -0.017052032 0.058888733 -0.021174918 0.006293381 -0.010110612 0.001532024 -0.000208490 0.005567134 -0.002804541 -0.007210960 0.011386621 0.000979741 0.004971488 -0.003961261 -0.008415050 -0.012681711 -0.000321756 -0.014607717 -0.009869519 0.002571471 0.016392918 0.005716584 -0.001174994 -0.000874774 0.000696413 0.000219941 -0.000061951 0.000990906 -0.000313277 -0.000875470 -0.001162506 -0.007820188 0.004817509 -0.006464495 0.008650248 0.000157176 -0.001300901 0.002962249 0.009737490 0.002404504 -0.010236616 -0.000173349 -0.008672163 -0.001012780 0.005860788 0.001994446 -0.003807728 0.009456719 0.004650651 0.002410868 -0.009389141 0.013779073 -0.002218799 -0.001100574 -0.006883398 -0.007619728 0.002787419 0.006559503 -0.016081216 0.015942649 -0.001038537 -0.000300398 -0.000319276 0.001671056 0.002784140 -0.002512163 0.000589705 -0.002871986 -0.001281105 0.001241132 0.002398057 0.001891391 -0.001243209 0.000740562 0.001206299 -0.000925094 0.000769183 -0.001241493 0.002213882 -0.000553271 -0.003710658 0.002470159 -0.000010639 0.003750399 -0.000841665 -0.003846719 0.002592540 -0.003321303 0.003474967 0.000135909 -0.001039112 0.001944916 0.003810464 0.001944470 -0.004152005 -0.000111960 -0.004375137 -0.000317826 0.002796690 0.001393227 -0.002594602 0.004900968 0.000013332 -0.002295252 -0.002104299 0.000787512 -0.007184812 -0.001797895 0.001901591 0.002427139 0.002111418 -0.000693992 -0.000207728 -0.003608525 0.001124554 -0.002514196 0.002550190 -0.001964074 0.004038940 -0.002119727 0.001608452 -0.001075548 0.001611820 0.001298701 -0.003401912 -0.005234840 0.157648539 0.025164472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.10099415436 -1642.10103337582 -0.000039221462 -1642.10103282416 0.000000551669 -1642.10103349013 -0.000000665972 -1642.10103360268 -0.000000112557 -1642.10103363020 -0.000000027512 -1642.10103363518 -0.000000004982 -1642.10103363548 -0.000000000296 -1642.10103363555 -0.000000000076 -1642.10103363561 -0.000000000056 -1642.10103364 10 1.634819731722e+03 -9.766110563103e+03 3.528778986971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 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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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74090 1.22758 0.97507 1.00591 1.14991 0.39482 1.80053 1.79814 1.80059 0.20809 0.20915 0.20704 0.75856 0.71985 0.76092 0.47851 0.46717 0.20650 1.13251 0.85906 0.95505 1.02244 1.23500 1.13484 1.04899 0.44131 0.38378 0.31766 1.13251 0.85906 0.95601 1.02340 1.20085 1.19643 1.01852 0.43664 0.43643 0.30645 1.13236 0.85927 0.95125 0.88102 1.24241 1.18617 1.01043 0.46425 0.37050 0.14873 1.13242 0.85922 0.96922 0.84264 1.03678 1.09971 1.28603 0.36178 0.21896 0.41714 1.15928 0.83085 0.79826 0.87227 1.05574 0.95935 1.03583 0.35572 0.28858 0.26081 1.17429 0.81385 0.71849 0.73901 0.81491 0.90270 0.89536 0.05559 0.14509 0.12633 1.17434 0.81386 0.75538 0.36337 0.86921 0.90921 0.83108 -0.05169 -0.18858 0.02361 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74109 1.22728 0.97901 1.00384 1.14641 0.61246 1.79744 1.79675 1.79551 0.20955 0.21032 0.20819 0.70008 0.68170 0.69258 0.51794 0.52103 0.26248 1.13287 0.85889 0.98117 1.01665 1.23837 1.11741 0.90105 0.49580 0.44237 0.32236 1.13286 0.85889 0.97919 1.01850 1.17695 1.14959 0.93348 0.47456 0.46172 0.35269 1.13244 0.85922 0.95546 0.89663 1.24366 1.15681 1.00623 0.46899 0.36340 0.17218 1.13252 0.85914 0.97370 0.86647 1.02143 1.09637 1.26082 0.38023 0.23717 0.41578 1.15980 0.83032 0.84806 0.91966 1.04757 0.80893 1.02101 0.29130 0.29249 0.19005 1.17430 0.81382 0.72229 0.73634 0.80779 0.91675 0.89352 0.05769 0.18214 0.13377 1.17439 0.81393 0.75314 0.39997 0.85179 0.91773 0.81819 -0.03181 -0.23406 0.07101 1.17438 0.81402 0.75960 0.36261 0.88289 0.85141 0.83985 0.04040 0.03038 -0.09351 1.17445 0.81389 0.75121 0.57005 0.77301 0.85088 0.94919 -0.06888 0.24561 -0.05457 1.17466 0.81380 0.80458 0.26784 0.71613 0.90203 0.80623 0.16802 0.04103 0.03730 1.17438 0.81397 0.75316 0.56340 0.87452 0.93965 0.79898 0.08489 0.21398 0.14893 1.17440 0.81401 0.75266 0.57953 0.87364 0.92348 0.81370 0.11377 0.15932 0.21439 1.17442 0.81395 0.76204 0.51946 0.84240 0.85642 0.90364 0.20743 0.18546 -0.01496 1.17444 0.81399 0.75962 0.55319 0.82999 0.83230 0.93537 0.18087 0.13444 0.13112 1.17439 0.81403 0.75641 0.54094 0.93250 0.74817 0.93122 0.04931 0.20681 0.08704 1.17439 0.81404 0.75619 0.54570 0.91762 0.74735 0.94816 -0.02434 0.21517 0.16234 1.17446 0.81405 0.76274 0.38714 0.90775 0.73689 0.91467 -0.12273 0.20203 -0.22995 1.17441 0.81406 0.75400 0.54954 0.90753 0.76583 0.93420 0.08003 0.24887 0.16777 1.17439 0.81406 0.75236 0.55573 0.91612 0.76701 0.92823 0.08769 0.24093 0.09955 1.17441 0.81412 0.75423 0.53049 0.87206 0.92054 0.81278 0.08602 0.06723 0.20295 1.17441 0.81413 0.75487 0.53246 0.87151 0.92819 0.80492 0.09150 0.11010 0.14921 1.17441 0.81413 0.75535 0.53504 0.84198 0.83899 0.92792 0.13342 0.09417 0.12197 1.17441 0.81417 0.75553 0.52222 0.85221 0.85298 0.90331 0.18260 0.19588 -0.04015 1.17443 0.81416 0.75592 0.53916 0.88361 0.90512 0.81077 0.17343 -0.01396 0.19887 1.17444 0.81416 0.75763 0.53920 0.83227 0.83668 0.92716 0.10684 0.13900 0.10905 1.17445 0.81419 0.75114 0.60865 0.93388 0.78497 0.85394 0.10778 0.10305 0.13250 1.17419 0.81433 0.72331 0.73421 0.86895 0.92833 0.93733 0.13967 0.22606 0.25394 1.17423 0.81440 0.72789 0.67520 0.86508 0.91920 0.93487 0.12137 0.20288 0.22815 0.50104 0.16106 0.51177 0.20968 0.51197 0.22113 0.51146 0.20432 0.51226 0.23429 0.50753 0.21279 0.50641 0.20486 0.51474 0.24231 0.51413 0.24323 0.51603 0.25776 0.51566 0.25485 0.51539 0.25325 0.51557 0.25591 0.51591 0.25591 0.51569 0.25503 0.51032 0.25592 0.51574 0.25997 0.50696 0.25603 0.51077 0.26074 0.50648 0.25593 0.50822 0.25930 0.50837 0.24187 0.50699 0.27656 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 S O O O O N 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 0.896340 -0.506942 -0.538418 -0.255029 -0.243642 -0.409198 -0.438408 0.465723 0.337985 -0.004835 0.268370 -0.365859 -0.418896 -0.250276 -0.345327 -0.240822 -0.256608 0.452941 -0.396213 -0.336072 -0.234817 -0.231301 -0.237373 -0.213160 -0.241510 -0.236430 -0.264552 -0.800303 -0.663269 0.337901 0.278545 0.266907 0.284217 0.253448 0.279678 0.288729 0.242950 0.242643 0.226202 0.229491 0.231363 0.228521 0.228184 0.229275 0.233768 0.224299 0.237011 0.228490 0.237592 0.232477 0.249760 0.216449 0.00000 1.47419628e+00 -1.17477445e+00 -2.55685312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7470 -2.9860 -0.6499 4.8352 -139.3937 -186.3340 -157.6812 4.0849 -5.4310 3.9744 21.7426 -25.1977 3.4551 4.0849 -5.4310 3.9744 52.1929 -77.7028 86.7290 -32.1045 32.0206 46.6907 -19.9989 -75.8027 31.7904 -21.1711 -7874.1172 -3487.3958 -3622.2345 -834.3324 -201.7839 -1115.3721 -72.1165 97.3059 -10.0916 -1942.9466 -2040.8184 -1119.6629 -57.1085 91.0868 -263.5771 0 -1642.1010336 5.16E-9 1.037E-5 16.1651134,-18.7338739,2.5687605,3.0370542,-4.0378411,2.9548324 C01 [X(C23H23N1O4S1)] 1.4741963 -1.1747744 -0.2556853 @ 0.000025284 -0.000042065 -0.000005112 -0.000004795 0.000014488 0.000029839 -0.000014315 0.000017283 -0.000013695 0.000009250 -0.000000534 -0.000000986 0.000001126 -0.000018575 -0.000013377 0.000034653 0.000038884 -0.000013546 -0.000034589 0.000001147 -0.000000914 0.000014161 0.000008998 -0.000013518 -0.000007462 -0.000001174 0.000031787 -0.000017284 -0.000004723 -0.000002951 0.000012839 -0.000010321 -0.000034601 -0.000007454 -0.000003782 0.000007220 0.000000240 0.000006317 -0.000000722 0.000002724 0.000003166 -0.000013715 -0.000005055 -0.000001464 -0.000010783 0.000006572 -0.000012041 -0.000007589 0.000007150 0.000006405 0.000005059 0.000004405 -0.000001877 0.000008111 -0.000007660 -0.000010067 -0.000005276 0.000000218 0.000002730 0.000003552 0.000000555 -0.000006210 0.000001149 0.000002527 0.000014557 -0.000001287 -0.000000195 0.000005262 0.000003844 -0.000000989 -0.000005331 0.000004625 -0.000006023 0.000001644 -0.000000389 -0.000000045 -0.000003013 0.000005432 -0.000032885 -0.000008889 0.000023950 0.000001850 -0.000001422 -0.000000433 0.000007226 0.000004588 0.000014518 -0.000003141 -0.000006849 -0.000004198 -0.000002512 0.000003967 -0.000001294 0.000000315 0.000004197 -0.000003716 -0.000001109 -0.000001902 0.000001864 -0.000003506 0.000003213 0.000000392 0.000003554 -0.000002297 -0.000002786 -0.000000424 -0.000001489 0.000002623 0.000002721 -0.000002895 -0.000000229 0.000000249 -0.000001016 0.000002082 -0.000001241 0.000003599 0.000000865 -0.000000403 0.000003328 -0.000002819 -0.000003268 0.000000745 0.000000966 -0.000001245 -0.000000348 0.000001427 -0.000000814 0.000005243 -0.000001066 -0.000002527 0.000001227 0.000002076 0.000010389 -0.000003111 0.000007522 -0.000001497 0.000010047 0.000003104 0.000002798 -0.000007186 0.000004673 0.000002360 -0.000001228 0.000001290 -0.000000067 -0.000008254 -0.000001942 -0.000000979 0.000000096 -0.000003102 0.000003476 0.000006247 -0.000004099 0.000004839 0.000000684 -0.000003824 386.31539999999967 AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000266883 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H23NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.31539999999967 0 1 AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11066.inp" -scrdir="/scratch/" chk=000266883-Freq.chk nprocshared=4 mem=3GB #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 000266883 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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| 0.000275 0.000061 0.070458 0.023932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.909738e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2960.4107946471 344 800 344 108 108 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 C23H23NO4S 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 0 386.31539999999967 AuxInfo=1/0/N:29,28,27,25,26,21,22,23,24,12,13,14,15,19,20,16,17,18,8,9,10,7,11,6,5,2,3,4,1/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1,27.1/rA:52SO1O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s7;s6;s1;s4s5s7;s8;s8;s9;s9;s10;s10;;s16s18;s17s18;s12;s13;s14;s15;s21s22;s23s24;s4;s18;s27;s7;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2078019 0.1125928 0.1001772 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= 25200 NPrTT= 127937 LenC2= 21147 LenP2D= 63328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.57D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 323 324 324 324 324 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1641.25739434806 -1640.61929807966 0.638096268408 -1641.36643511755 -0.747137037892 -1641.15131336937 0.215121748182 -1641.80409922012 -0.652785850756 -1641.98518821418 -0.181088994058 -1642.07183981682 -0.086651602635 -1642.09413901641 -0.022299199598 -1642.09929033361 -0.005151317197 -1642.10072471719 -0.001434383582 -1642.10086759249 -0.000142875294 -1642.10087848192 -0.000010889437 -1642.10099289148 -0.000114409555 -1642.10100453924 -0.000011647763 -1642.10099079353 0.000013745711 -1642.10100543235 -0.000014638816 -1642.10100620076 -0.000000768409 -1642.10100621676 -0.000000016006 -1642.10100621840 -0.000000001640 -1642.10100621884 -0.000000000437 -1642.10100621892 -0.000000000082 -1642.10100621877 0.000000000150 -1642.10100622 22 1.634819916487e+03 -9.766110903351e+03 3.528779185999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 402653184 MDV= 402410147 LenX= 402410147 LenY= 402291370 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= 402652316 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= 730000000 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= 2.55D-14 1.00D-09 XBig12= 7.37D+02 1.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 4.42D+02 5.96D+00. 156 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.57D+00 1.51D-01. 156 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 8.94D-04 1.88D-03. 112 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.41D-07 3.24D-05. 15 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.84D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 5.00D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 754 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.429 -34.301 288.948 -20.248 -14.379 265.420 523.260 -69.533 627.275 -37.954 -42.531 626.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15140S Sat Mar 3 13:08:47 2018 -88.28552 -18.80766 -18.76724 -18.76537 -18.76290 -14.03885 -10.03143 -9.95917 -9.95726 -9.95456 -9.94404 -9.94053 -9.93473 -9.93362 -9.92732 -9.92639 -9.91557 -9.91214 -9.90965 -9.90930 -9.90802 -9.90795 -9.90758 -9.90559 -9.90392 -9.90388 -9.90162 -9.90059 -9.89423 -7.87716 -5.89735 -5.89529 -5.89383 -1.00924 -0.96673 -0.93232 -0.87703 -0.84924 -0.80749 -0.77847 -0.76751 -0.73324 -0.71601 -0.70079 -0.69464 -0.67810 -0.67194 -0.67065 -0.66069 -0.63129 -0.60539 -0.58387 -0.57445 -0.55194 -0.54761 -0.54275 -0.53742 -0.52480 -0.49615 -0.48827 -0.47261 -0.46431 -0.44925 -0.44303 -0.44118 -0.42717 -0.42666 -0.42050 -0.41263 -0.40413 -0.40184 -0.39944 -0.39892 -0.39628 -0.39258 -0.39002 -0.38386 -0.37762 -0.37555 -0.37058 -0.35912 -0.35670 -0.35006 -0.34179 -0.33743 -0.33569 -0.33097 -0.32553 -0.32362 -0.32215 -0.31491 -0.31081 -0.30351 -0.29753 -0.29437 -0.26997 -0.25835 -0.25242 -0.25057 -0.24547 -0.24353 -0.24022 -0.23281 -0.23043 -0.22672 -0.21891 -0.21620 -0.20392 -0.11044 -0.07501 -0.05999 -0.05944 -0.04205 -0.03538 -0.03246 -0.02959 -0.01589 0.00222 0.01724 0.05357 0.07638 0.08220 0.08576 0.09379 0.09830 0.09856 0.10052 0.10425 0.10712 0.12281 0.12783 0.13130 0.13424 0.13653 0.13830 0.13965 0.14097 0.14575 0.14653 0.15179 0.15414 0.15615 0.15797 0.16262 0.16612 0.16793 0.17290 0.17779 0.18320 0.18509 0.18936 0.19669 0.20738 0.20929 0.21851 0.22663 0.22789 0.22887 0.23789 0.24569 0.25184 0.25453 0.25711 0.25904 0.26289 0.26720 0.27164 0.27546 0.28222 0.28643 0.29186 0.29589 0.30099 0.30490 0.30941 0.31090 0.32184 0.32701 0.33118 0.33439 0.33749 0.34141 0.34419 0.35036 0.35431 0.35873 0.36184 0.36345 0.36412 0.36732 0.37284 0.37842 0.38206 0.38423 0.38681 0.38895 0.39198 0.39812 0.39960 0.40034 0.40600 0.40968 0.41733 0.42042 0.42703 0.43335 0.44088 0.44271 0.44843 0.45374 0.45863 0.46615 0.47290 0.48206 0.48825 0.49422 0.50239 0.50872 0.50920 0.52665 0.52937 0.54186 0.55018 0.56927 0.57613 0.59549 0.59904 0.60391 0.60751 0.60998 0.61358 0.61889 0.62352 0.63060 0.64121 0.64873 0.65446 0.66422 0.67453 0.69263 0.69743 0.70268 0.71944 0.72119 0.72495 0.73577 0.74730 0.75605 0.76099 0.78760 0.80241 0.80836 0.81688 0.83050 0.83653 0.84334 0.85238 0.86296 0.87802 0.88522 0.89264 0.90398 0.91796 0.92000 0.92537 0.92872 0.93523 0.94342 0.95970 0.97424 0.98034 0.98477 1.00323 1.00784 1.02440 1.02669 1.03540 1.05192 1.05450 1.06078 1.07151 1.07561 1.08873 1.09331 1.10510 1.11863 1.12266 1.13282 1.14994 1.15104 1.16204 1.19208 1.20235 1.21301 1.21969 1.24431 1.26137 1.27728 1.31455 1.35267 1.37517 1.41423 1.43838 1.45245 1.46769 1.50332 1.51912 1.54427 1.63788 1.73463 1.76524 5.11384 5.17269 5.19415 7.43876 22.27506 22.28837 22.33625 22.47404 22.48853 22.51392 22.54105 22.55860 22.55927 22.56394 22.56863 22.59709 22.61204 22.63225 22.63811 22.64735 22.68367 22.68435 22.69123 22.71204 22.76065 22.77729 22.78478 31.54260 41.44112 41.45635 41.51067 41.56772 191.68448 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 S O O O O N 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 0.896153 -0.506854 -0.538404 -0.255117 -0.243692 -0.409276 -0.438502 0.465812 0.338317 -0.004695 0.268490 -0.365883 -0.418989 -0.250403 -0.345411 -0.240829 -0.256695 0.452785 -0.396198 -0.335910 -0.234766 -0.231330 -0.237427 -0.213152 -0.241559 -0.236383 -0.264596 -0.800285 -0.663158 0.338002 0.278577 0.266915 0.284235 0.253421 0.279630 0.288787 0.242944 0.242618 0.226185 0.229488 0.231400 0.228522 0.228217 0.229258 0.233753 0.224315 0.237016 0.228482 0.237606 0.232449 0.249710 0.216429 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 S O O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.896153 -0.506854 -0.538404 -0.255117 -0.243692 -0.409276 -0.100500 0.465812 0.338317 -0.004695 0.268490 -0.087306 -0.152074 0.033832 -0.091990 0.038801 0.032091 0.452785 -0.153254 -0.093292 -0.008582 -0.001842 -0.006028 0.015370 -0.013341 -0.007125 0.193472 -0.097181 0.035430 0.00000 -1.02952206e+00 6.38394825e-01 1.46693629e+00 3.38428555e+02 -3.43006405e+01 2.88948139e+02 -2.02477885e+01 -1.43785013e+01 2.65420204e+02 -9.3160 0.0002 0.0009 0.0011 1.8825 3.6941 9.4579 16.0169 19.1641 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 8.5248 15.7629 19.0995 24.8711 31.5826 34.0528 40.6808 46.2732 59.8516 68.5089 76.9664 92.1679 95.0137 110.7484 134.4209 150.3475 167.4715 177.6445 199.5837 213.2260 226.8990 229.4880 247.0867 254.4147 291.0940 291.8859 305.1583 327.8074 376.4181 383.7316 388.2653 405.3078 406.6054 410.7809 424.5348 442.7910 470.1637 506.7745 511.5813 535.9842 543.9019 589.3682 609.9879 613.5615 621.8072 654.7676 695.9515 702.7593 706.2999 707.5451 712.5423 732.3264 775.8714 777.1680 794.6896 798.2786 802.9831 813.6886 826.5364 848.0067 849.0542 866.6596 869.7075 913.7722 929.6659 932.0387 946.7322 961.2761 972.3851 981.4981 981.7388 987.6988 989.3004 990.0136 992.9954 996.9951 999.4343 1003.3536 1014.6285 1024.7649 1030.2497 1049.8875 1054.8127 1078.8009 1086.9229 1094.6370 1113.4130 1120.6577 1155.4925 1169.0386 1173.6153 1181.7185 1186.2908 1192.7308 1197.4146 1205.7432 1218.3688 1275.7722 1291.6250 1298.1358 1308.0213 1340.9520 1354.7493 1362.0408 1374.5941 1380.3944 1388.5224 1391.5029 1392.0203 1401.2188 1432.0248 1445.7399 1456.0424 1463.0175 1466.7356 1470.9422 1474.2630 1475.5243 1482.2961 1483.8714 1578.1447 1589.6580 1594.8109 1595.4629 1596.8183 1609.8192 1633.5467 2982.1750 2994.6605 3012.8610 3030.3209 3061.5335 3090.0829 3091.4158 3095.0361 3120.9826 3121.9706 3127.4505 3128.0904 3134.9006 3138.9581 3140.6218 3140.8149 3152.4020 3155.7740 3163.9138 3164.1501 3166.7746 3170.8754 3186.2198 4.3859 5.4274 3.5015 1.4538 2.4345 4.7466 3.6050 3.7539 4.4106 4.4683 4.3951 5.6071 4.8803 4.4914 6.2508 5.0416 7.6267 3.4925 2.8494 2.3615 9.2813 7.9466 4.5090 3.4389 3.6402 4.6071 4.2922 4.6999 4.4744 4.5507 7.4692 2.9228 2.8579 3.5930 5.0518 4.1341 4.7960 3.2173 4.4296 5.3043 5.4964 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