Gaussian 09 GINC-KIMIK2132 CBGUSER 000051138 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2749999999998 1 1 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31328.inp" -scrdir="/scratch/" chk=000051138.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000051138 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 32 14 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 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 13 15 15 16 17 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 42 43 44 45 46 47 48 18 49 19 50 20 21 20 51 52 53 54 55 1.8167 1.8145 1.4785 1.34 1.34 1.5312 1.5331 1.097 1.0969 1.5323 1.0969 1.097 1.531 1.0969 1.097 1.5304 1.0972 1.0972 1.5333 1.0969 1.0969 1.5305 1.0965 1.0966 1.533 1.097 1.097 1.5285 1.0969 1.0967 1.5289 1.0964 1.0975 1.5203 1.0962 1.0962 1.0951 1.0954 1.0948 1.0945 1.0946 1.0957 1.0951 1.3874 1.0838 1.3875 1.0833 1.3917 1.4886 1.3916 1.0847 1.0867 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 13 15 15 16 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 1 1 1 11 11 42 12 12 12 44 44 45 1 1 1 2 2 47 2 2 18 2 2 19 16 16 20 17 17 20 18 18 19 18 18 18 53 53 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 17 17 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 2 47 48 47 48 48 18 49 49 19 50 50 20 21 21 20 51 51 19 52 52 53 54 55 54 55 55 99.3365 118.8494 118.7929 122.3577 113.2895 109.1882 109.131 108.9689 109.2544 106.8041 113.3534 109.3055 108.9905 108.9596 109.2469 106.7751 113.3627 109.1253 109.0695 109.2037 109.0818 106.788 113.5412 108.9445 108.9581 109.0747 109.3605 106.7381 113.1946 108.9811 109.3509 109.1784 109.1201 106.8169 111.1844 109.5567 109.4052 109.6763 109.7334 107.198 113.1854 109.1593 109.1815 108.9619 109.3121 106.844 111.3472 109.496 109.6469 109.4805 109.6494 107.1251 113.5129 108.2091 108.6621 109.997 109.4069 106.8257 111.4897 109.8393 109.8841 109.2382 109.0618 107.2261 112.8089 109.4325 107.263 110.9616 109.175 106.9647 110.9877 110.2595 111.0135 108.0856 108.3093 108.0792 114.0068 109.84 110.5303 107.6142 107.1878 107.4012 120.0883 117.1123 122.7992 120.0765 117.6536 122.2696 118.788 120.5488 120.6631 118.7968 120.5952 120.608 119.8927 120.6768 119.4304 110.1177 111.2979 110.9519 108.5306 108.7854 107.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 16 16 16 17 17 17 15 15 17 17 15 15 16 16 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 2 2 49 49 2 2 50 50 16 16 21 21 16 16 16 20 20 20 17 17 51 51 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 11 42 43 2 47 48 1 47 48 1 47 48 18 49 18 49 19 50 19 50 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 20 21 20 21 20 51 20 51 19 52 19 52 53 54 55 53 54 55 18 52 18 52 -80.0004 44.0484 159.747 176.6759 -62.4696 55.8646 -90.0517 147.8609 32.6061 89.9948 -32.0926 -147.3474 -179.9639 0.2001 -0.0122 -179.8482 179.9476 -0.2538 -0.0041 179.7944 177.0856 55.3345 -61.0229 55.4506 -66.3005 177.3421 -60.9548 177.2941 60.9367 179.0663 -58.9936 57.323 -59.1758 62.7643 179.0809 57.1757 179.1158 -64.5676 176.9348 55.1707 -60.9243 -61.1209 177.115 61.0199 55.1865 -66.5775 177.3274 -179.5333 58.7762 -57.6513 58.5704 -63.1201 -179.5476 -57.7968 -179.4873 64.0852 179.5768 58.1848 -59.061 -58.7317 179.8763 62.6306 57.6595 -63.7326 179.0217 -176.574 -55.0387 61.4265 -54.9943 66.541 -176.9937 61.4148 -177.0498 -60.5846 178.4188 57.2072 -60.0556 -60.2592 178.5293 61.2665 57.2487 -63.9628 178.7744 179.8537 -57.7535 57.8878 58.2075 -179.3998 -63.7585 -58.2199 64.1728 179.8141 -178.6251 60.143 -57.5853 -57.4045 -178.6364 63.6353 59.8507 -61.3812 -179.1095 -179.7449 57.0522 -60.5956 58.8574 -64.3455 178.0067 -58.194 178.603 60.9552 -60.1831 -179.9201 60.3343 61.3981 -58.3389 -178.0845 178.2985 58.5615 -61.1841 0.0152 -179.9388 179.8416 -0.1125 0.0168 179.9638 -179.7722 0.1749 -0.0024 179.9241 179.9516 -0.1219 -95.1197 25.2827 144.3839 84.9271 -154.6705 -35.5693 -0.0133 -179.9407 -179.9603 0.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 309 330 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 55 55 55 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= 19701 NPrTT= 95808 LenC2= 12897 LenP2D= 38720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.12D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 91 out of a maximum of 309 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00049 0.00195 0.00217 0.00262 0.00305 0.00325 0.00347 0.00353 0.00365 0.00389 0.00391 0.00460 0.00879 0.00990 0.01480 0.01695 0.02139 0.02186 0.02239 0.02309 0.02369 0.02452 0.02507 0.03448 0.03453 0.03467 0.03477 0.03485 0.03502 0.03559 0.03610 0.03771 0.04117 0.04693 0.04753 0.04788 0.04798 0.04801 0.04801 0.04813 0.04844 0.04860 0.04908 0.04966 0.05361 0.05560 0.05591 0.06345 0.06468 0.07082 0.07348 0.08226 0.08312 0.08388 0.08421 0.08423 0.08438 0.08447 0.08453 0.08458 0.08535 0.09984 0.10966 0.11952 0.12053 0.12210 0.12257 0.12271 0.12288 0.12292 0.12334 0.12430 0.12601 0.13064 0.13876 0.15121 0.15473 0.15763 0.15826 0.15953 0.15963 0.16012 0.16058 0.16135 0.16181 0.18100 0.20035 0.20437 0.20520 0.21633 0.21758 0.21847 0.21868 0.21910 0.21932 0.22134 0.22233 0.22702 0.23406 0.23614 0.24319 0.24438 0.25911 0.28666 0.28984 0.29162 0.29260 0.29266 0.29346 0.29409 0.29573 0.29698 0.29884 0.30497 0.31437 0.32402 0.33750 0.33850 0.33957 0.33971 0.33995 0.34007 0.34017 0.34022 0.34024 0.34025 0.34035 0.34041 0.34045 0.34056 0.34061 0.34068 0.34090 0.34106 0.34120 0.34181 0.34205 0.34237 0.34253 0.34270 0.34317 0.34343 0.34379 0.34496 0.34661 0.34899 0.35197 0.35428 0.35482 0.35747 0.36521 0.41481 0.45620 0.46356 0.46821 0.48568 0.53240 0.57156 RFO step: Lambda=-2.00926456D-08. 1 2 0.00090941 0.00000038 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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-0.00004 -0.00001 0.00086 0.00085 0.00079 0.00093 0.00093 0.00086 0.00088 0.00087 0.00081 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 -0.00006 0.00004 0.00021 0.00002 0.00019 -0.00001 -0.00007 0.00006 -0.00001 0.00006 0.00019 -0.00011 0.00002 -0.00029 -0.00029 -0.00033 -0.00012 -0.00011 -0.00015 -0.00008 -0.00021 -0.00001 -0.00014 3.61560 3.51861 2.86850 2.60080 2.59550 2.92004 2.92102 2.09725 2.09836 2.92058 2.09759 2.09829 2.92015 2.09701 2.09815 2.92025 2.09831 2.09770 2.92296 2.09606 2.09849 2.92041 2.09793 2.09847 2.92904 2.09545 2.09791 2.92119 2.09831 2.09801 2.90081 2.09848 2.09021 2.91745 2.09608 2.09648 2.08829 2.08664 2.09089 2.08876 2.09092 2.07835 2.08081 2.66457 2.06475 2.64850 2.06332 2.68765 2.85502 2.66761 2.06412 2.06920 2.08766 2.08227 2.08812 1.76068 2.09351 2.07441 2.11526 1.97572 1.90677 1.90601 1.90863 1.90800 1.85481 1.97726 1.90824 1.90850 1.90680 1.90476 1.85424 1.97388 1.90633 1.90500 1.90870 1.91093 1.85524 1.97657 1.90709 1.90888 1.90620 1.90692 1.85418 1.97294 1.90695 1.90629 1.90750 1.91039 1.85612 1.97878 1.90780 1.90740 1.90679 1.90514 1.85376 1.96212 1.90587 1.90711 1.90825 1.91964 1.85787 1.97682 1.90824 1.90985 1.90538 1.90567 1.85385 1.94976 1.89828 1.91268 1.93351 1.90850 1.85883 1.97227 1.90531 1.90482 1.91197 1.91151 1.85421 1.98699 1.88468 1.78742 1.96814 1.94512 1.88012 1.93823 1.94614 1.93760 1.88035 1.87785 1.88081 1.98291 1.93885 1.85598 1.88282 1.88843 1.91370 2.12238 2.03249 2.12828 2.09105 2.03660 2.15539 2.04624 2.10839 2.12855 2.08903 2.07727 2.11688 2.10229 2.08776 2.09313 1.93548 1.95931 1.93283 1.88352 1.86775 1.88145 -1.24230 0.95746 2.93885 -1.38080 0.74583 2.82710 2.15096 -0.00652 -2.07561 -0.99208 3.13362 1.06452 3.13530 0.00241 -0.00481 -3.13769 -3.12443 0.03553 0.01569 -3.10754 -3.11475 1.03734 -0.98609 1.03711 -1.09399 -3.11741 -0.98479 -3.11589 1.14388 -3.13441 -1.00456 1.01703 -1.00412 1.12573 -3.13587 1.01993 -3.13342 -1.11182 -3.13547 1.01869 -1.00422 -1.00357 -3.13259 1.12768 1.01696 -1.11206 -3.13498 -3.12274 1.03233 -0.99139 1.03193 -1.09619 -3.11990 -0.99431 -3.12243 1.13704 -3.11612 1.03526 -0.98673 -0.98660 -3.11840 1.14279 1.03473 -1.09708 -3.11907 -3.13191 -1.01084 1.01484 -1.00410 1.11698 -3.14053 1.02222 -3.13989 -1.11422 -3.13772 1.01651 -1.00720 -1.00534 -3.13431 1.12517 1.01482 -1.11414 -3.13785 -3.13517 -0.99557 1.03009 1.02830 -3.11528 -1.08963 -1.00583 1.13377 -3.12376 -3.12752 1.02346 -0.99625 -0.99697 -3.12917 1.13431 1.02282 -1.10939 -3.12910 -3.09412 1.03400 -1.08313 1.06972 -1.08534 3.08071 -0.97378 -3.12884 1.03721 -1.04289 -3.14019 1.04555 1.08558 -1.01172 -3.10917 3.11278 1.01548 -1.08197 -0.00635 3.13930 3.12606 -0.01148 -0.01510 3.13021 3.10682 -0.03106 0.00662 -3.13637 -3.13907 0.00112 -2.12917 -0.02076 2.08313 1.01667 3.12508 -1.05421 0.00389 -3.13630 -3.14151 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.004532 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.515564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 13 15 15 16 17 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 42 43 44 45 46 47 48 18 49 19 50 20 21 20 51 52 53 54 55 1.9133 1.8619 1.518 1.3763 1.3735 1.5452 1.5458 1.1098 1.1104 1.5455 1.11 1.1104 1.5453 1.1097 1.1103 1.5453 1.1104 1.1101 1.5468 1.1092 1.1105 1.5454 1.1102 1.1105 1.55 1.1089 1.1102 1.5458 1.1104 1.1102 1.535 1.1105 1.1061 1.5439 1.1092 1.1094 1.1051 1.1042 1.1065 1.1053 1.1065 1.0998 1.1011 1.4101 1.0926 1.4015 1.0919 1.4222 1.5108 1.4116 1.0923 1.095 1.1047 1.1019 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 13 15 15 16 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 1 1 1 11 11 42 12 12 12 44 44 45 1 1 1 2 2 47 2 2 18 2 2 19 16 16 20 17 17 20 18 18 19 18 18 18 53 53 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 16 17 17 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 11 42 43 42 43 43 44 45 46 45 46 46 2 47 48 47 48 48 18 49 49 19 50 50 20 21 21 20 51 51 19 52 52 53 54 55 54 55 55 100.8739 119.9517 118.8545 121.1937 113.1997 109.2494 109.208 109.3565 109.319 106.2735 113.2892 109.3341 109.3497 109.2511 109.1345 106.2397 113.0964 109.2224 109.1488 109.3599 109.4895 106.2966 113.2496 109.2666 109.3713 109.2181 109.2582 106.2368 113.0386 109.2593 109.2265 109.2913 109.4568 106.3482 113.3757 109.3093 109.2868 109.2512 109.1558 106.2122 112.4259 109.1943 109.2689 109.3341 109.9891 106.4469 113.2649 109.3323 109.4266 109.1698 109.187 106.2174 111.707 108.7691 109.5901 110.7839 109.3498 106.4996 113.0013 109.1668 109.1391 109.5467 109.5218 106.2393 113.8498 107.9831 102.4112 112.7637 111.4494 107.7204 111.0514 111.506 111.015 107.7372 107.5933 107.7631 113.6165 111.0828 106.339 107.8745 108.1986 109.6528 121.6054 116.4567 121.936 119.8077 116.6845 123.4987 117.2407 120.8017 121.9572 119.6946 119.0175 121.2876 120.451 119.6217 119.9272 110.8957 112.2617 110.741 107.9159 107.0135 107.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 16 16 16 17 17 17 15 15 17 17 15 15 16 16 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 2 2 49 49 2 2 50 50 16 16 21 21 16 16 16 20 20 20 17 17 51 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 11 42 43 2 47 48 1 47 48 1 47 48 18 49 18 49 19 50 19 50 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 1 42 43 1 42 43 1 42 43 44 45 46 44 45 46 44 45 46 20 21 20 21 20 51 20 51 19 52 19 52 53 54 55 53 54 55 18 52 18 -71.1808 54.8547 168.3764 -79.1064 42.736 161.987 123.3049 -0.3037 -118.859 -56.7969 179.5945 61.0392 179.6277 0.1257 -0.268 -179.7701 -179.0042 2.0513 0.8927 -178.0518 -178.4636 59.4339 -56.4996 59.421 -62.6815 -178.615 -56.4263 -178.5289 65.5377 -179.5711 -57.5411 58.286 -57.5155 64.5145 -179.6585 58.4537 -179.5163 -63.6892 -179.6481 58.3678 -57.5363 -57.4992 -179.4834 64.6125 58.2678 -63.7163 -179.6204 -178.9218 59.1487 -56.8039 59.1253 -62.8043 -178.7568 -56.9696 -178.8992 65.1483 -178.5454 59.3106 -56.5408 -56.5342 -178.6781 65.4705 59.2797 -62.8642 -178.7156 -179.4319 -57.9038 58.1545 -57.5203 64.0078 -179.934 58.5794 -179.8925 -63.8343 -179.786 58.2337 -57.7151 -57.6098 -179.59 64.4612 58.1363 -63.844 -179.7928 -179.6392 -57.0468 59.0144 58.9124 -178.4952 -62.434 -57.6332 64.9592 -178.9796 -179.1917 58.6436 -57.0789 -57.1207 -179.2854 64.9921 58.6038 -63.5609 -179.2834 -177.329 59.1952 -62.1041 61.2374 -62.2384 176.4623 -55.8435 -179.3193 59.3814 -59.748 -179.9152 59.9094 62.2035 -57.9637 -178.139 178.3539 58.1867 -61.9887 -0.366 179.8567 179.1087 -0.6686 -0.8648 179.3519 178.0042 -1.7791 0.3759 -179.7115 -179.8496 0.063 -121.9755 -1.1733 119.3735 58.2579 179.0601 -60.3931 0.2272 -179.6851 -179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2749999999998 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7032686 0.0426018 0.0408042 -10.09892 -10.09112 -10.09030 -10.03776 -10.03288 -9.99604 -9.97482 -9.96021 -9.94684 -9.93790 -9.92967 -9.92396 -9.91928 -9.91587 -9.91459 -9.90428 -7.81560 -5.83956 -5.83347 -5.82359 -1.12823 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -25.1459 1.5605 2.1187 25.2832 49.4571 -119.1710 -134.0812 -22.8412 -14.1402 -5.0230 117.3888 -51.2393 -66.1495 -22.8412 -14.1402 -5.0230 -1380.1976 56.5353 19.9282 -130.1849 169.2075 95.4965 -27.6885 7.3067 0.1858 47.9685 -21318.6099 -1724.6190 -432.3224 -1641.6193 -716.1356 -471.6220 -17.0224 -107.6860 -24.2910 -5060.9202 -5311.3677 -358.6807 -249.6591 -6.7780 -57.8677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2749999999998 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5363090 0.0481196 0.0450756 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= 256 256 256 256 256 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 19701 NPrTT= 95808 LenC2= 13366 LenP2D= 39902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.16D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 261 261 261 261 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.26607589877 -1194.91587558188 0.350200316891 -1195.63969072844 -0.723815146557 -1195.78645114808 -0.146760419640 -1195.79302048349 -0.006569335414 -1195.79512831351 -0.002107830014 -1195.79526746612 -0.000139152618 -1195.79536948138 -0.000102015255 -1195.79537330052 -0.000003819142 -1195.79569970457 -0.000326404051 -1195.79569981961 -0.000000115037 -1195.79569991769 -0.000000098082 -1195.79569998726 -0.000000069569 -1195.79570000143 -0.000000014175 -1195.79570000179 -0.000000000356 -1195.79570000180 -0.000000000011 -1195.79570000180 0.000000000001 -1195.79570000 17 1.191718926725e+03 -5.980070444253e+03 1.991134837868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290221. IVT= 268052 IEndB= 268052 NGot= 4160749568 MDV= 3318279156 LenX= 3318279156 LenY= 3318196919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.89317634e+00 6.13955228e-01 8.33563303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 7 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 1 1 1 1 1 1 1 -0.028332117 -0.008651456 -0.035783520 0.025915201 -0.017724996 0.001264048 -0.000828172 -0.002720515 -0.000077140 -0.000656072 0.001855827 -0.000983964 -0.000243191 0.001949584 0.000534819 -0.003796292 -0.004668751 0.002095202 -0.001283804 -0.001707985 -0.000507133 -0.005351202 0.006654562 -0.004724711 -0.001142039 -0.001868890 0.000376077 0.001197832 -0.009712533 0.005417018 0.003175702 0.002324397 -0.000823484 -0.000263251 0.004868208 -0.002554193 0.025518022 -0.001849725 0.007139351 0.006702890 -0.000293095 0.001004934 0.006788508 0.010055480 0.026710270 0.005634221 0.016376028 -0.009613338 -0.018566367 -0.019795612 0.009950826 0.002008849 0.017605270 -0.009908866 -0.009189510 -0.006080685 0.004135943 -0.016267395 -0.001832264 0.003580481 0.002983288 0.003554483 -0.006812215 -0.000026168 0.003264927 -0.007768494 -0.001803724 0.007331958 0.003724161 0.001621842 -0.007506217 -0.003340953 0.000625418 -0.002807650 0.007862732 0.001914578 -0.006889810 -0.003690750 0.000636342 -0.003357102 0.007707452 -0.001464521 0.007550671 0.003140684 0.000334877 0.002487707 -0.007683661 -0.000302270 0.003071744 -0.007715250 -0.001453878 0.007474312 0.003860464 0.002319188 -0.007197247 -0.002876627 0.000654692 -0.002088992 0.007726552 0.002478036 -0.006934521 -0.003269907 0.001004160 -0.003076414 0.007877018 -0.001760248 0.007151354 0.002928984 0.000180021 0.002053264 -0.007626672 -0.002209773 0.008307457 0.003549551 -0.001336961 0.001916626 -0.005843041 0.000813407 -0.007500453 -0.002551055 -0.001370310 -0.002981406 0.007352924 -0.000790138 -0.003025342 0.006845456 -0.003968719 -0.005238569 -0.003673612 0.001043183 0.002344272 -0.006803426 0.007977884 0.000405867 0.001356008 -0.001013100 0.006796711 0.002752271 -0.000753889 -0.002890292 0.004732261 0.004097361 0.003704603 0.000689113 0.004271417 0.002321132 -0.002467107 0.001416466 -0.005210050 0.001473520 -0.002475575 -0.004358087 0.002302038 -0.003777362 0.003676615 -0.001329743 -0.000613114 0.007017069 0.003005103 0.004218261 0.003324750 -0.001797729 -0.004492482 0.002523776 -0.000868668 0.035783520 0.007446154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.81540635011 -1195.81544690567 -0.000040555558 -1195.81544688653 0.000000019146 -1195.81544697504 -0.000000088512 -1195.81544698260 -0.000000007563 -1195.81544698472 -0.000000002121 -1195.81544698477 -0.000000000046 -1195.81544698481 -0.000000000044 -1195.81544698 8 1.190309997663e+03 -5.997274599760e+03 2.000532982435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290221. IVT= 268052 IEndB= 268052 NGot= 4160749568 MDV= 3318279156 LenX= 3318279156 LenY= 3318196919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -88.220117 -14.267612 -10.132615 -10.130676 -10.121261 -10.106088 -10.096148 -10.093338 -10.048036 -10.040025 -10.006932 -9.986731 -9.969901 -9.956768 -9.946928 -9.939015 -9.932792 -9.927649 -9.923503 -9.922962 -9.912101 -7.820728 -5.844607 -5.838875 -5.829608 -1.101606 -0.937286 -0.896827 -0.872961 -0.830841 -0.809284 -0.796054 -0.775433 -0.759970 -0.751293 -0.739764 -0.723662 -0.703950 -0.677613 -0.656159 -0.644001 -0.633221 -0.624114 -0.602523 -0.598647 -0.587896 -0.576466 -0.572332 -0.559057 -0.558303 -0.547642 -0.543669 -0.537035 -0.519499 -0.509983 -0.497488 -0.494680 -0.484181 -0.480372 -0.475826 -0.469202 -0.455288 -0.448629 -0.434631 -0.429847 -0.427004 -0.417526 -0.411899 -0.409916 -0.406968 -0.393972 -0.388710 -0.387986 -0.371648 -0.368987 -0.352832 -0.350596 -0.348751 -0.334481 -0.334360 -0.332618 -0.320598 -0.317622 -0.310057 -0.301436 -0.262241 -0.223988 -0.129466 -0.118958 -0.104576 -0.098268 -0.059751 -0.051887 -0.033121 -0.025463 -0.022737 -0.016350 -0.008290 0.000663 0.008768 0.014427 0.018595 0.028360 0.032591 0.036618 0.039412 0.046148 0.047745 0.052287 0.055158 0.063569 0.065003 0.071309 0.074725 0.076664 0.081157 0.085073 0.086555 0.092828 0.097859 0.102340 0.105011 0.107809 0.109884 0.115339 0.117386 0.121513 0.124554 0.126927 0.129851 0.134918 0.137382 0.139574 0.142203 0.146348 0.148006 0.150957 0.154613 0.155097 0.157259 0.170637 0.175834 0.177269 0.181572 0.182432 0.188379 0.192995 0.201180 0.202260 0.206117 0.207068 0.210345 0.215111 0.218463 0.221658 0.226805 0.235082 0.236657 0.239539 0.244895 0.247546 0.249681 0.257222 0.260989 0.264076 0.270145 0.275087 0.286531 0.289255 0.294985 0.299125 0.301886 0.324062 0.328819 0.332785 0.335302 0.343524 0.349584 0.357773 0.369669 0.375274 0.379322 0.391628 0.404083 0.410440 0.421117 0.426739 0.427839 0.441528 0.451584 0.452113 0.458840 0.466146 0.471326 0.478089 0.486781 0.497797 0.503859 0.510421 0.534443 0.552673 0.565047 0.578878 0.612692 0.681585 0.698586 0.725600 0.750270 0.755287 0.764457 0.767932 0.785424 0.792488 0.805598 0.814231 0.822490 0.830882 0.862375 0.878782 0.881607 0.892445 0.900454 0.907404 0.919139 0.928910 0.932748 0.935341 0.940336 0.941212 0.962279 0.971075 0.971864 0.979035 0.991642 0.994970 1.025312 1.037603 1.041684 1.049210 1.053218 1.069182 1.077537 1.083275 1.102883 1.111351 1.116784 1.118968 1.123429 1.126736 1.138403 1.149409 1.155955 1.181743 1.202992 1.211804 1.268536 1.271410 1.319792 1.347676 1.422300 1.504923 5.017640 5.037346 5.114202 7.309067 22.136700 22.307987 22.363586 22.399988 22.405724 22.455995 22.457529 22.488623 22.496363 22.515805 22.538967 22.549359 22.560572 22.578559 22.596472 22.613344 22.628476 22.639805 22.647205 31.268487 191.552064 121.096133 22.045497 15.954367 15.955248 15.957386 15.955802 15.954643 15.954544 15.957296 15.955487 15.957861 15.958106 15.958077 15.958057 15.958079 15.958086 15.958115 15.958143 15.958413 15.958795 15.957687 18.393255 17.452846 17.461486 17.473592 1.916037 1.574943 1.668424 1.749585 1.420588 1.528514 1.454629 1.477432 1.494331 1.483559 1.477428 1.484466 1.580469 1.527275 1.289294 1.401735 1.399381 1.346165 1.413455 1.344249 1.213095 1.293444 1.326930 1.274837 1.275930 1.220009 1.127256 1.014720 1.065070 1.273593 1.022616 1.436625 1.144672 1.217100 1.147611 0.944059 1.084771 1.131876 1.204109 1.127620 1.154937 1.324989 1.226094 1.109487 1.218569 1.201424 1.174256 1.271768 1.161622 1.048691 1.297954 1.069715 1.359185 1.144369 1.639425 1.305926 1.048060 1.176428 1.021275 1.515925 1.665745 1.487096 2.125601 2.004077 1.748796 1.644341 1.402581 1.565061 1.209714 1.259794 1.259196 1.305248 1.212228 1.205950 1.332445 1.247668 1.074064 1.099134 1.111892 1.100031 1.082529 1.217510 1.000609 0.985482 0.968513 1.247032 1.121611 1.249866 1.241309 1.174682 1.135657 1.229817 1.207196 1.336809 1.385967 1.284691 1.055316 1.375796 1.080591 1.245954 1.217782 1.181497 1.234973 1.166022 1.250921 1.304455 1.316693 1.292331 1.159532 0.986089 1.398851 1.222911 1.297563 1.327454 1.232614 1.583551 1.453156 1.529166 1.654979 1.574043 1.586491 1.421046 1.466049 1.648107 1.590974 1.599767 1.594686 1.492272 1.581165 1.707000 1.893968 1.714807 1.425202 1.792151 1.279629 1.326190 1.435225 1.525043 1.234363 1.718788 1.175050 2.328924 1.691760 1.570123 1.610957 1.688161 1.532625 2.073256 1.684992 1.581864 1.684962 1.691444 2.144108 1.961647 2.043276 2.336383 1.595689 2.849537 2.272421 2.317153 2.180599 1.937008 1.939147 2.606639 2.371400 2.557258 2.817613 2.559898 2.238087 1.489620 2.202923 1.609200 1.624962 1.977455 2.081365 2.239514 2.095328 2.115610 2.083102 2.609193 2.441765 2.620668 2.553596 2.481539 3.092368 2.817385 2.893817 2.913512 2.961188 2.911739 2.961104 3.054532 3.032937 3.144114 3.097820 2.486664 3.067687 3.078729 2.775282 2.748024 2.912139 2.874570 3.024746 2.809467 2.600754 3.037556 3.073803 2.715692 2.618041 2.516574 2.667846 2.624117 2.576157 2.615615 2.590530 2.569440 2.581006 2.649121 2.587549 2.624210 2.734036 2.575759 2.549157 2.593203 2.622279 2.764123 2.588658 2.681133 2.934054 2.753482 2.838572 2.764539 3.451039 2.818970 2.787126 2.828020 13.889341 13.837214 13.870592 29.737823 57.405644 57.407008 57.398173 57.411438 57.400880 57.404165 57.414367 57.411646 57.388631 57.410591 57.405444 57.386046 57.398702 57.394001 57.390900 57.384066 57.377801 57.375800 57.371290 80.071755 495.231178 1.190309997663D+03 PT37549.300S 2017-05-16T06:40:02.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74104 1.22736 0.97752 1.00800 1.07998 0.84246 1.79654 1.80349 1.79666 0.21096 0.20993 0.21134 0.67862 0.76808 0.67749 0.49480 0.65985 0.50168 1.15923 0.83094 0.85117 0.62631 1.02500 1.03249 1.04261 0.05368 0.06458 0.30532 1.17427 0.81419 0.72494 0.60544 0.87026 0.88404 0.91874 0.05690 0.14353 0.20449 1.17426 0.81419 0.72487 0.60535 0.86440 0.89275 0.91655 0.05169 0.15101 0.20477 1.17426 0.81419 0.72499 0.60707 0.86091 0.89308 0.92007 0.04779 0.14904 0.20376 1.17427 0.81419 0.72501 0.60390 0.87092 0.88707 0.91471 0.05397 0.14874 0.20001 1.17427 0.81419 0.72521 0.60720 0.86948 0.88163 0.92187 0.05903 0.13775 0.20042 1.17426 0.81420 0.72540 0.60312 0.86786 0.89227 0.91408 0.05431 0.14626 0.19968 1.17426 0.81420 0.72490 0.61148 0.85362 0.90036 0.92042 0.03919 0.15095 0.18574 1.17427 0.81421 0.72643 0.59661 0.87176 0.88745 0.91328 0.04627 0.14245 0.18920 1.17428 0.81419 0.72603 0.58732 0.86254 0.87709 0.93166 0.03868 0.11360 0.19703 1.17426 0.81426 0.72598 0.58927 0.86662 0.89298 0.91604 0.06349 0.13478 0.19358 1.17427 0.81414 0.71819 0.80973 0.79969 0.93011 0.95055 0.07963 0.19221 0.28410 1.17422 0.81433 0.72658 0.66974 0.90453 0.89767 0.92127 0.18836 0.17807 0.22569 1.17425 0.81418 0.72402 0.82979 0.79524 0.93527 0.93834 0.10056 0.21728 0.16853 1.17433 0.81399 0.76832 0.49855 1.00275 0.82658 0.78884 0.13743 0.09882 0.17412 1.17434 0.81414 0.77307 0.45332 0.87465 0.94280 0.79609 0.01806 0.13146 0.16530 1.17438 0.81394 0.76720 0.36020 0.91418 0.91673 0.77276 -0.19359 -0.07159 0.12669 1.17436 0.81408 0.76167 0.52434 0.94984 0.90814 0.77810 0.07447 -0.00058 0.17894 1.17441 0.81396 0.76762 0.53574 0.96544 0.90515 0.74393 0.14730 0.05895 0.15233 1.17411 0.81433 0.72432 0.73872 0.96272 0.87200 0.93445 0.22372 0.12539 0.19792 0.51909 0.27922 0.51936 0.28114 0.51917 0.27826 0.51928 0.28009 0.51864 0.27496 0.51894 0.27992 0.51943 0.28391 0.51929 0.27954 0.51838 0.27794 0.51922 0.28289 0.51914 0.27966 0.51914 0.28211 0.51734 0.27210 0.51818 0.28092 0.51902 0.28796 0.51900 0.28354 0.52111 0.28246 0.51507 0.24561 0.51947 0.27758 0.51955 0.27924 0.51254 0.21996 0.50827 0.18734 0.51557 0.27240 0.51594 0.26271 0.51569 0.27331 0.51080 0.18976 0.51112 0.19661 0.51160 0.18261 0.51072 0.18770 0.50893 0.20507 0.51141 0.19329 0.50554 0.22165 0.50928 0.24344 0.50754 0.23311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S N 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 H H H H H H H 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0.34958 0.35777 0.36967 0.37527 0.37932 0.39163 0.40408 0.41044 0.42112 0.42674 0.42784 0.44153 0.45158 0.45211 0.45884 0.46615 0.47133 0.47809 0.48678 0.49780 0.50386 0.51042 0.53444 0.55267 0.56505 0.57888 0.61269 0.68158 0.69859 0.72560 0.75027 0.75529 0.76446 0.76793 0.78542 0.79249 0.80560 0.81423 0.82249 0.83088 0.86238 0.87878 0.88161 0.89245 0.90045 0.90740 0.91914 0.92891 0.93275 0.93534 0.94034 0.94121 0.96228 0.97107 0.97186 0.97904 0.99164 0.99497 1.02531 1.03760 1.04168 1.04921 1.05322 1.06918 1.07754 1.08328 1.10288 1.11135 1.11678 1.11897 1.12343 1.12674 1.13840 1.14941 1.15595 1.18174 1.20299 1.21180 1.26854 1.27141 1.31979 1.34768 1.42230 1.50492 5.01764 5.03735 5.11420 7.30907 22.13670 22.30799 22.36359 22.39999 22.40572 22.45600 22.45753 22.48862 22.49636 22.51580 22.53897 22.54936 22.56057 22.57856 22.59647 22.61334 22.62848 22.63980 22.64720 31.26849 191.55206 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 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0.15872 1.17441 0.81403 0.76794 0.51413 0.92513 0.80234 0.85424 0.18566 0.14976 0.11293 1.17442 0.81416 0.77479 0.47232 0.80397 0.86868 0.90582 0.03628 0.13943 0.10571 1.17445 0.81400 0.76578 0.39614 0.87025 0.84676 0.85009 -0.11519 0.00886 -0.02756 1.17439 0.81412 0.76108 0.53888 0.91673 0.85352 0.84669 0.15253 0.08603 0.02225 1.17446 0.81401 0.76654 0.55688 0.88022 0.82663 0.87956 0.08776 0.07828 0.17525 1.17415 0.81435 0.72261 0.75198 0.94098 0.88886 0.91806 0.21365 0.15407 0.18848 0.51356 0.28564 0.51379 0.29377 0.51361 0.28774 0.51380 0.29401 0.51330 0.28327 0.51375 0.29375 0.51372 0.29511 0.51363 0.29013 0.51300 0.27893 0.51370 0.29654 0.51352 0.29373 0.51360 0.29784 0.51222 0.27501 0.51322 0.29558 0.51349 0.29952 0.51343 0.29639 0.51490 0.29974 0.51028 0.24426 0.51406 0.28945 0.51411 0.29190 0.51051 0.23592 0.50630 0.20248 0.51077 0.27849 0.51109 0.26947 0.51087 0.27996 0.50726 0.21870 0.50334 0.16101 0.50939 0.20171 0.50432 0.18629 0.50569 0.21362 0.50766 0.20516 0.50204 0.23159 0.50731 0.25060 0.50167 0.22973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S N 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 H H H H H H H 0.257348 -0.020515 -0.386290 -0.385098 -0.385574 -0.382783 -0.382600 -0.372725 -0.369000 -0.353810 -0.312658 -0.356039 -0.697183 -0.693577 -0.692794 -0.300593 -0.095575 0.416414 -0.166212 -0.239585 -0.767182 0.200803 0.192441 0.198648 0.192187 0.203425 0.192503 0.191171 0.196239 0.208067 0.189760 0.192750 0.188558 0.212777 0.191201 0.186992 0.190177 0.185357 0.245455 0.196491 0.193987 0.253573 0.291227 0.210747 0.219440 0.209174 0.274039 0.335644 0.288893 0.309385 0.280690 0.287181 0.266369 0.242089 0.268594 1.00000 -8.96351695e+00 6.83374062e-01 -1.43848305e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.7830 1.7370 -0.0366 22.8491 14.1542 -124.9224 -126.7007 -13.0993 -5.4798 6.8637 93.3105 -45.7661 -47.5444 -13.0993 -5.4798 6.8637 -988.4885 60.0387 80.5278 -70.1842 59.7161 87.2934 -94.4406 35.9558 40.9225 -29.1946 -21337.1297 -1612.3825 -1331.1103 -967.5070 -1276.6809 -859.2811 -473.9180 -874.5640 -498.6472 -4770.6728 -4522.5537 -509.0796 93.1446 -374.5948 -347.3323 0 -1195.815447 3.348E-9 8.855E-6 69.3740823,-34.0259881,-35.3480942,-9.7389802,-4.0741278,5.1030007 C01 [X(C19H34N1S1)] -9.2617688 0.9267117 0.3430879 @ 0.000016997 -0.000008439 0.000012117 -0.000027910 -0.000026455 -0.000039583 -0.000011909 -0.000000760 -0.000001329 0.000012372 -0.000000370 -0.000001017 0.000013693 0.000001854 -0.000000166 -0.000009902 0.000000011 0.000001478 -0.000011388 -0.000001452 -0.000007408 0.000010125 -0.000005827 0.000000054 0.000013733 -0.000002561 0.000001717 -0.000010193 0.000003836 -0.000000141 -0.000000139 0.000011803 -0.000010210 0.000011594 -0.000002819 -0.000003336 -0.000027042 -0.000006282 0.000007399 -0.000008815 -0.000003391 0.000003657 -0.000011857 0.000015185 0.000038302 0.000001038 0.000017687 0.000021472 0.000023471 0.000014864 -0.000001217 0.000022950 -0.000015430 -0.000005001 -0.000008163 -0.000005157 0.000011135 -0.000005925 -0.000014860 0.000003015 -0.000006791 0.000001434 0.000004945 -0.000002123 0.000003232 0.000001252 0.000003877 0.000002037 -0.000000626 -0.000002094 0.000001129 -0.000005149 0.000000454 -0.000001460 -0.000001209 -0.000003284 0.000000356 -0.000005876 0.000001134 -0.000001957 -0.000003285 0.000003762 0.000001408 -0.000000204 -0.000002021 0.000001545 0.000001263 -0.000001882 0.000005440 0.000000074 0.000004833 0.000001312 0.000001093 -0.000000790 0.000002025 -0.000003953 -0.000001900 -0.000002044 -0.000001520 -0.000002480 -0.000000115 -0.000002925 -0.000001188 -0.000002314 -0.000009422 0.000003559 -0.000000976 0.000002443 -0.000001692 0.000001321 0.000001211 0.000003725 -0.000001644 0.000012858 0.000000321 0.000001089 -0.000003873 -0.000002987 -0.000001702 -0.000001642 -0.000000045 -0.000004106 -0.000001286 -0.000001716 0.000002297 -0.000015333 0.000004101 0.000001319 -0.000007652 0.000002118 0.000001211 0.000002355 -0.000000693 -0.000001978 -0.000000985 0.000000943 -0.000000597 0.000001392 0.000004689 0.000019676 -0.000002397 -0.000001698 0.000016237 0.000000727 0.000008538 -0.000004641 -0.000004219 -0.000005721 -0.000004429 -0.000003337 0.000004176 0.000000751 -0.000000174 -0.000002069 0.000001501 -0.000001867 -0.000001585 -0.000007523 0.000005594 -0.000004849 0.000000270 0.000003189 0.000008646 -0.000001541 0.000007599 274.2749999999998 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000051138 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H34NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2749999999998 1 1 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19308.inp" -scrdir="/scratch/" chk=000051138-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 000051138 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 32 14 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 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000271 0.000073 0.077299 0.023277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.825972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.6161843735 286 652 286 85 85 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 55 55 55 1.00e+00 60 F C19H34NS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2749999999998 AuxInfo=1/0/N:14,21,12,10,8,6,4,3,5,7,9,11,19,20,17,13,16,15,18,2,1/CRV:13.3,14.3,15.3,17.3,19.3/rA:55SNCCCCCCCCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1s2;s2;s2;s16;s17;s18s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5363090 0.0481196 0.0450756 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= 19701 NPrTT= 95808 LenC2= 13366 LenP2D= 39902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.16D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 261 261 261 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1195.31578922212 -1195.09315121888 0.222638003234 -1195.65823573930 -0.565084520417 -1195.79106855185 -0.132832812551 -1195.79928121943 -0.008212667579 -1195.81425352185 -0.014972302417 -1195.81479598569 -0.000542463845 -1195.81496996002 -0.000173974327 -1195.81497929194 -0.000009331915 -1195.81538624216 -0.000406950229 -1195.81538369508 0.000002547083 -1195.81538728389 -0.000003588805 -1195.81538727965 0.000000004241 -1195.81538731062 -0.000000030978 -1195.81538731145 -0.000000000824 -1195.81538731159 -0.000000000139 -1195.81538731157 0.000000000013 -1195.81538731 17 1.190310347010e+03 -5.997275227507e+03 2.000533308813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290133. IVT= 267964 IEndB= 267964 NGot= 939524096 MDV= 97053772 LenX= 97053772 LenY= 96971535 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854038300. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.42D+02 7.98D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.99D+01 2.31D+00. 165 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.08D-01 3.61D-02. 163 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.66D-05 3.73D-04. 67 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.22D-09 6.06D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.05D-13 4.30D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.51D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 730 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.991 -0.697 230.658 -9.443 -3.990 173.733 389.909 -5.934 421.646 -25.405 -7.938 308.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4285.800S 2017-05-16T06:58:12.000+02:00 -88.22009 -14.26761 -10.13261 -10.13068 -10.12126 -10.10609 -10.09615 -10.09334 -10.04803 -10.04002 -10.00693 -9.98673 -9.96990 -9.95677 -9.94693 -9.93901 -9.93279 -9.92765 -9.92350 -9.92296 -9.91210 -7.82071 -5.84459 -5.83886 -5.82959 -1.10160 -0.93729 -0.89683 -0.87296 -0.83084 -0.80928 -0.79605 -0.77543 -0.75997 -0.75129 -0.73976 -0.72366 -0.70395 -0.67761 -0.65615 -0.64400 -0.63322 -0.62411 -0.60253 -0.59865 -0.58790 -0.57646 -0.57233 -0.55906 -0.55830 -0.54764 -0.54367 -0.53703 -0.51950 -0.50998 -0.49749 -0.49468 -0.48418 -0.48037 -0.47582 -0.46920 -0.45529 -0.44863 -0.43463 -0.42984 -0.42700 -0.41752 -0.41191 -0.40991 -0.40696 -0.39397 -0.38871 -0.38798 -0.37165 -0.36899 -0.35283 -0.35059 -0.34875 -0.33448 -0.33435 -0.33261 -0.32060 -0.31762 -0.31006 -0.30143 -0.26225 -0.22399 -0.12947 -0.11895 -0.10458 -0.09826 -0.05975 -0.05189 -0.03312 -0.02546 -0.02274 -0.01634 -0.00829 0.00066 0.00877 0.01443 0.01860 0.02837 0.03258 0.03663 0.03942 0.04615 0.04775 0.05228 0.05516 0.06356 0.06501 0.07132 0.07472 0.07667 0.08115 0.08507 0.08656 0.09281 0.09786 0.10234 0.10501 0.10782 0.10989 0.11534 0.11739 0.12151 0.12455 0.12693 0.12985 0.13492 0.13739 0.13956 0.14220 0.14635 0.14801 0.15096 0.15462 0.15510 0.15726 0.17064 0.17583 0.17728 0.18156 0.18244 0.18838 0.19300 0.20118 0.20226 0.20612 0.20706 0.21036 0.21512 0.21847 0.22166 0.22680 0.23506 0.23667 0.23955 0.24490 0.24756 0.24968 0.25722 0.26100 0.26408 0.27015 0.27510 0.28654 0.28926 0.29499 0.29913 0.30189 0.32408 0.32882 0.33279 0.33531 0.34355 0.34959 0.35777 0.36967 0.37528 0.37932 0.39162 0.40409 0.41045 0.42111 0.42674 0.42784 0.44153 0.45157 0.45212 0.45884 0.46614 0.47130 0.47808 0.48679 0.49780 0.50386 0.51043 0.53446 0.55266 0.56504 0.57889 0.61267 0.68158 0.69860 0.72563 0.75027 0.75529 0.76446 0.76793 0.78543 0.79248 0.80561 0.81422 0.82249 0.83090 0.86239 0.87880 0.88161 0.89245 0.90045 0.90741 0.91914 0.92891 0.93275 0.93534 0.94035 0.94121 0.96228 0.97108 0.97186 0.97905 0.99165 0.99498 1.02531 1.03761 1.04168 1.04921 1.05322 1.06918 1.07754 1.08328 1.10289 1.11135 1.11679 1.11897 1.12343 1.12674 1.13841 1.14940 1.15595 1.18175 1.20300 1.21181 1.26854 1.27141 1.31979 1.34768 1.42230 1.50493 5.01765 5.03739 5.11421 7.30909 22.13670 22.30798 22.36359 22.39999 22.40572 22.45599 22.45753 22.48863 22.49636 22.51581 22.53897 22.54936 22.56057 22.57856 22.59647 22.61335 22.62848 22.63981 22.64721 31.26849 191.55209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S N 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 H H H H H H H 0.257398 -0.020181 -0.386273 -0.385070 -0.385567 -0.382773 -0.382571 -0.372676 -0.369004 -0.353799 -0.312733 -0.356042 -0.697094 -0.693509 -0.692956 -0.300790 -0.095687 0.416370 -0.166079 -0.239578 -0.767150 0.200804 0.192420 0.198631 0.192184 0.203409 0.192507 0.191150 0.196235 0.208068 0.189740 0.192731 0.188546 0.212765 0.191210 0.186972 0.190172 0.185368 0.245463 0.196487 0.193981 0.253558 0.291192 0.210730 0.219426 0.209156 0.274073 0.335684 0.288899 0.309324 0.280656 0.287186 0.266359 0.242093 0.268585 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C C C C C C C C C C C C 0.257398 -0.020181 0.006951 0.005745 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3013 7.2876 12.6450 18.0725 24.4307 36.7357 52.0033 61.5844 68.0296 74.2929 84.2298 97.7411 110.5921 118.4685 127.8464 143.6560 149.0241 151.9931 157.7897 188.7974 209.0621 224.2362 227.1881 268.9673 287.5990 301.5697 317.8732 401.0163 403.1108 411.2610 420.3119 485.5024 490.2049 494.9872 522.6201 576.2665 652.2225 678.9037 704.2173 720.2655 722.4714 723.2243 723.4713 730.9089 748.4055 778.4622 813.1643 821.4578 862.7236 880.1154 887.9440 888.3606 901.8814 932.3464 947.7316 978.0761 982.4302 985.4582 1005.2327 1007.3912 1012.5339 1019.1173 1025.3652 1027.0660 1047.4875 1054.2578 1064.8068 1072.3411 1076.7944 1079.9852 1084.4359 1084.9891 1104.4607 1122.0524 1124.9749 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