Gaussian 09 GINC-KIMIK2110 CBGUSER 000121943 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16432.inp" -scrdir="/scratch/" chk=000121943.chk nprocshared=8 mem=21GB #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 000121943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 24 8 46 12 48 18 56 18 6 7 25 26 8 27 28 9 29 30 14 31 13 32 33 11 12 34 35 15 36 37 16 38 39 40 41 17 42 18 43 44 19 45 20 47 23 49 22 50 22 24 51 52 53 24 54 55 1.4279 0.9724 1.4269 0.9726 1.3563 0.981 1.2241 1.5293 1.5333 1.0971 1.0963 1.5359 1.0983 1.0975 1.5315 1.0973 1.0974 1.5024 1.0965 1.522 1.0963 1.0964 1.5325 1.5342 1.0982 1.098 1.5265 1.0967 1.0972 1.5082 1.0972 1.0945 1.0946 1.0946 1.3415 1.0883 1.5082 1.0958 1.0955 1.343 1.0909 1.4449 1.0871 1.4462 1.089 1.3415 1.087 1.5022 1.5071 1.0968 1.0971 1.0885 1.3432 1.0857 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 18 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 1 1 1 6 6 14 7 7 7 13 13 32 11 11 11 12 12 34 10 10 10 15 15 36 2 2 2 10 10 16 9 9 9 39 39 40 8 8 17 11 11 11 18 18 43 12 12 19 14 14 20 3 3 4 16 16 23 17 17 22 22 22 22 24 24 51 20 20 21 19 19 24 21 21 23 1 2 3 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 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 22 22 22 23 23 23 24 24 24 46 48 56 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 14 31 14 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 10 16 38 16 38 38 39 40 41 40 41 41 17 42 42 18 43 44 43 44 44 19 45 45 20 47 47 4 15 15 23 49 49 22 50 50 24 51 52 51 52 52 21 53 53 24 54 54 23 55 55 107.5203 107.6707 111.9178 114.1789 109.1141 109.9953 108.9443 107.6389 106.6971 113.1421 109.6586 109.7268 109.5398 109.1101 105.3694 114.7313 108.6926 108.836 108.9527 108.7982 106.518 108.6994 107.3484 107.4737 112.676 109.5998 110.8623 113.2749 109.3233 109.295 108.976 108.8697 106.9032 113.4017 109.7842 109.4724 109.5604 108.8647 105.4472 112.3695 110.0639 109.2307 108.8921 109.539 106.577 107.9074 111.4686 106.1476 113.9441 108.0716 108.9628 110.3226 110.8672 110.886 108.1866 108.1805 108.3018 123.4979 116.7188 119.7831 112.5197 109.5702 109.8054 107.8773 108.1002 108.8829 129.63 113.5144 116.8538 123.1525 119.5077 117.3378 123.4043 112.6341 123.9612 126.9795 117.1521 115.868 123.0601 117.3641 119.5711 115.5443 108.0602 110.3596 108.1333 107.8723 106.4841 123.6897 119.6236 116.6741 122.9137 116.2079 120.8783 127.412 114.0146 118.5726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 48 48 48 56 56 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 6 6 31 31 7 7 7 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 11 11 11 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 2 2 10 10 38 38 8 8 42 42 11 11 43 43 44 44 12 12 45 45 14 14 47 47 16 16 49 49 17 17 50 50 24 24 51 51 52 52 22 22 51 51 52 52 19 19 54 54 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 8 8 8 12 12 12 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 6 14 31 10 16 38 4 15 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 14 31 1 14 31 1 14 31 13 32 33 13 32 33 13 32 33 17 42 17 42 17 42 39 40 41 39 40 41 39 40 41 15 36 37 15 36 37 15 36 37 2 16 38 2 16 38 2 16 38 18 43 44 18 43 44 18 43 44 19 45 19 45 19 45 20 47 20 47 3 4 3 4 3 4 23 49 23 49 22 50 22 50 24 54 24 54 21 53 21 53 20 53 20 53 20 53 23 55 23 55 23 55 21 55 21 55 59.029 -178.8211 -59.5143 -179.4602 -53.6299 64.8851 -0.0842 -179.8692 -178.5003 -55.8896 59.3935 59.3435 -178.0458 -62.7627 -57.3801 65.2306 -179.4863 178.7228 -59.0459 56.5836 -59.028 63.2033 178.8328 56.3058 178.5372 -65.8334 176.8597 58.005 -65.9453 54.183 -64.6717 171.378 -60.6899 -179.5446 56.5051 178.7886 -59.4797 57.2134 56.6982 178.43 -64.8769 -59.0518 62.68 179.3731 116.7985 -63.0183 -123.5617 56.6215 -0.3119 179.8713 179.9683 60.1416 -60.2005 58.0422 -61.7845 177.8734 -58.2183 -178.045 61.6129 178.7726 -59.6891 56.9966 -58.3144 63.2239 179.9096 56.9892 178.5275 -64.7868 -173.521 62.1231 -59.1354 63.4426 -60.9133 177.8283 -51.399 -175.7549 62.9867 -177.6648 -57.659 61.8853 60.1303 -179.8639 -60.3196 -56.0645 63.9413 -176.5144 116.3213 -63.1549 -121.2566 59.2672 -0.4947 -179.9709 179.399 -0.0606 -0.7895 179.7509 176.8584 -2.9253 55.8781 -123.9055 -61.7147 118.5016 179.9993 0.2309 -0.539 179.6925 179.9984 -0.7914 -0.531 178.6792 179.9966 -0.0701 -0.2324 179.7009 179.6412 -1.6936 0.4477 179.1129 -118.9038 62.3947 119.8534 -58.848 3.7911 -174.9103 -0.8726 179.4586 120.3307 -59.3381 -124.8776 55.4536 -179.7752 -0.1197 0.2945 179.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 16097 LenP2D= 46824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.89D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00200 0.00252 0.00278 0.00322 0.00338 0.00344 0.00351 0.00414 0.00439 0.00469 0.00568 0.00766 0.01034 0.01186 0.01429 0.01509 0.01588 0.01609 0.01631 0.01683 0.02188 0.02196 0.02200 0.02251 0.02405 0.02790 0.02839 0.02870 0.03227 0.03435 0.03469 0.03490 0.03528 0.03534 0.03585 0.03683 0.04372 0.04554 0.04756 0.04796 0.04806 0.04812 0.04848 0.04855 0.04884 0.04974 0.05301 0.05531 0.05566 0.05599 0.05883 0.06395 0.08136 0.08197 0.08230 0.08391 0.08412 0.08427 0.08455 0.08554 0.09681 0.10442 0.12083 0.12223 0.12246 0.12265 0.12327 0.12393 0.13272 0.13553 0.15710 0.15845 0.15927 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16018 0.16039 0.16062 0.16719 0.17643 0.18040 0.19349 0.19690 0.21335 0.21655 0.21761 0.21900 0.21924 0.21945 0.21952 0.21977 0.21993 0.21998 0.22030 0.22059 0.22128 0.22260 0.22849 0.23939 0.24677 0.25620 0.28876 0.29046 0.29164 0.29327 0.29547 0.29871 0.30025 0.30331 0.31253 0.31494 0.32015 0.32179 0.32887 0.33879 0.33882 0.33926 0.33941 0.33971 0.33979 0.33996 0.34007 0.34034 0.34040 0.34059 0.34070 0.34076 0.34096 0.34117 0.34159 0.34193 0.34257 0.34294 0.34309 0.34419 0.34827 0.34869 0.34983 0.35010 0.35114 0.35158 0.35285 0.36518 0.37365 0.38800 0.39604 0.42318 0.50836 0.51268 0.52883 0.52961 0.56528 0.56547 0.56867 0.58435 0.92257 RFO step: Lambda=-2.83387598D-09. 1 2 0.00065677 0.00000022 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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3.13920 -1.01384 1.01159 -1.01410 1.11604 3.14147 1.00957 3.13971 -1.11804 -3.03951 1.18935 -0.93970 1.09538 -0.95895 -3.08800 -0.92358 -2.97791 1.17623 -3.13496 -1.00334 1.01658 1.01431 -3.13725 -1.11733 -1.00590 1.12573 -3.13754 2.23398 -0.91533 -1.94755 1.18633 0.16960 -2.97970 3.14136 1.04357 -1.04399 1.01421 -1.08357 3.11205 -1.01387 -3.11165 1.08397 -3.12199 -0.99534 1.04238 -0.99527 1.13138 -3.11409 1.06405 -3.09248 -1.05476 -2.97457 1.20859 -0.92936 1.16038 -0.93965 -3.07760 -0.84905 -2.94908 1.19616 -3.07997 -0.97382 1.07138 1.07040 -3.10663 -1.06144 -0.95065 1.15550 -3.08249 2.10692 -1.01982 -2.12999 1.02646 0.00792 -3.11882 3.11241 -0.03300 -0.02106 3.11671 -3.00599 0.14577 1.13747 -1.99396 -0.84239 2.30937 -3.13634 0.01470 -0.01025 3.14080 -3.13553 0.00815 0.00980 -3.12970 -3.11839 0.01010 0.01391 -3.14078 -3.12023 0.00946 0.01922 -3.13427 -2.10773 1.04544 2.05384 -1.07618 0.04668 -3.08334 0.26473 -2.89831 2.40037 -0.76267 -1.89739 1.22276 3.12133 0.00178 -0.00694 -3.12650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.003096 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016610e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 24 8 46 12 48 18 56 18 6 7 25 26 8 27 28 9 29 30 14 31 13 32 33 11 12 34 35 15 36 37 16 38 39 40 41 17 42 18 43 44 19 45 20 47 23 49 22 50 22 24 51 52 53 24 54 55 1.4851 0.9923 1.4891 0.9918 1.4066 0.9959 1.2502 1.5444 1.5452 1.1108 1.1081 1.5524 1.1082 1.1127 1.5459 1.1105 1.1101 1.5068 1.1131 1.544 1.1091 1.1092 1.5425 1.5404 1.1081 1.1079 1.5401 1.1062 1.1068 1.5091 1.1132 1.1055 1.1065 1.1065 1.365 1.1001 1.5158 1.109 1.1068 1.368 1.1009 1.4626 1.1014 1.4614 1.1022 1.3665 1.1011 1.5115 1.5204 1.1124 1.1108 1.1014 1.367 1.0996 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 18 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 1 1 1 6 6 14 7 7 7 13 13 32 11 11 11 12 12 34 10 10 10 15 15 36 2 2 2 10 10 16 9 9 9 39 39 40 8 8 17 11 11 11 18 18 43 12 12 19 14 14 20 3 3 4 16 16 23 17 17 22 22 22 22 24 24 51 20 20 21 19 19 24 21 21 23 1 2 3 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 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 22 22 22 23 23 23 24 24 24 46 48 56 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 14 31 14 31 31 13 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 10 16 38 16 38 38 39 40 41 40 41 41 17 42 42 18 43 44 43 44 44 19 45 45 20 47 47 4 15 15 23 49 49 22 50 50 24 51 52 51 52 52 21 53 53 24 54 54 23 55 55 108.3129 107.9832 109.013 113.037 109.4338 109.2305 109.1517 109.4924 106.2708 113.6442 110.1982 108.9041 108.6835 108.416 106.7534 113.0751 109.5739 109.3495 109.1872 109.2006 106.2235 110.2457 105.5859 109.7578 112.7195 108.6433 109.8461 112.953 109.118 109.1706 109.5751 109.546 106.2561 112.9827 110.6713 110.2485 108.4647 107.3849 106.8464 111.5184 110.1523 110.2002 109.54 109.1613 106.1183 104.7133 110.1076 109.4635 113.8703 109.2754 109.2783 111.5269 110.985 111.0082 107.7833 107.7728 107.5926 124.8087 114.8089 120.3808 113.1286 110.8154 111.4522 107.3937 108.1646 105.5126 124.1509 115.6332 120.2104 124.2221 119.0456 116.732 121.6426 110.9491 127.4057 124.6887 118.6156 116.6937 124.3106 116.6811 119.0082 115.1923 109.3192 109.798 107.8271 108.9632 105.2607 124.9496 119.031 116.0162 123.7229 117.2276 119.0453 125.6832 115.6383 118.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 48 48 48 56 56 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 6 6 31 31 7 7 7 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 11 11 11 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 2 2 10 10 38 38 8 8 42 42 11 11 43 43 44 44 12 12 45 45 14 14 47 47 16 16 49 49 17 17 50 50 24 24 51 51 52 52 22 22 51 51 52 52 19 19 54 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 8 8 8 12 12 12 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 6 14 31 10 16 38 4 15 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 1 14 31 1 14 31 1 14 31 13 32 33 13 32 33 13 32 33 17 42 17 42 17 42 39 40 41 39 40 41 39 40 41 15 36 37 15 36 37 15 36 37 2 16 38 2 16 38 2 16 38 18 43 44 18 43 44 18 43 44 19 45 19 45 19 45 20 47 20 47 3 4 3 4 3 4 23 49 23 49 22 50 22 50 24 54 24 54 21 53 21 53 20 53 20 53 20 53 23 55 23 55 23 55 21 55 21 48.1042 170.1266 -71.534 -171.2557 -48.4577 71.693 0.534 -178.9233 178.8258 -58.92 57.8647 56.9507 179.2049 -64.0104 -59.0089 63.2453 -179.97 179.8669 -58.0851 57.9637 -58.0997 63.9483 179.9972 57.8483 179.8964 -64.0548 -174.1436 68.1526 -53.8324 62.7685 -54.9353 -176.9203 -52.9092 -170.613 67.402 -179.6156 -57.4824 58.2505 58.1199 -179.7468 -64.0139 -57.629 64.5042 -179.7628 128.0078 -52.4369 -111.5763 67.979 9.7273 -170.7174 179.9918 59.7971 -59.8111 58.1154 -62.0793 178.3125 -58.0852 -178.2799 62.1119 -178.8722 -57.0245 59.7276 -57.0209 64.8268 -178.421 60.9701 -177.1823 -60.4301 -170.4326 69.2434 -53.2522 66.4832 -53.8408 -176.3363 -48.6488 -168.9728 68.5317 -176.4648 -55.7914 61.3901 61.3342 -177.9924 -60.8109 -54.463 66.2104 -176.6082 120.7035 -58.4462 -122.053 58.7973 0.4409 -178.7087 178.3249 -1.893 -1.2072 178.575 -172.2251 8.3565 65.1773 -114.2411 -48.26 132.3215 -179.7007 0.8416 -0.5879 179.9544 -179.639 0.4804 0.5743 -179.3064 -178.6676 0.5827 0.7996 -179.9501 -178.778 0.542 1.1001 -179.5799 -120.767 59.8946 117.6709 -61.6675 2.6697 -176.6687 15.1828 -166.0472 137.5484 -43.6816 -108.6949 70.0751 178.8347 0.0985 -0.4028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1751450 0.0778740 0.0597618 -9.94750 -9.94442 -9.90922 -9.90560 -9.90438 -9.90371 -9.90053 -9.89951 -9.89873 -9.89839 -9.89504 -9.89386 -9.88981 -9.88865 -9.88767 -9.88253 -9.88198 -9.88104 -9.87382 -1.03607 -0.94876 -0.94224 -0.93955 -0.75674 -0.74439 -0.73749 -0.72967 -0.71517 -0.69749 -0.68386 -0.66560 -0.63989 -0.62063 -0.60355 -0.57737 -0.55671 -0.53900 -0.52740 -0.51503 -0.51261 -0.50766 -0.50482 -0.48757 -0.46097 -0.45775 -0.44424 -0.44334 -0.43006 -0.42758 -0.41912 -0.41779 -0.41244 -0.40518 -0.38885 -0.38375 -0.37888 -0.37441 -0.37222 -0.36497 -0.35839 -0.35327 -0.34136 -0.33816 -0.33186 -0.33159 -0.32378 -0.32132 -0.31972 -0.31050 -0.30517 -0.30252 -0.29640 -0.29244 -0.28661 -0.28594 -0.28454 -0.28312 -0.27844 -0.27763 -0.27249 -0.27141 -0.26267 -0.23010 -0.21943 -0.20978 -0.19783 -0.19464 -0.05677 -0.05121 -0.03795 0.03052 0.03310 0.03960 0.05701 0.06336 0.08861 0.09127 0.09272 0.09502 0.10475 0.10843 0.11192 0.11638 0.11719 0.12433 0.12755 0.13198 0.13681 0.13961 0.14404 0.14666 0.15115 0.15630 0.16033 0.16048 0.16440 0.16699 0.17372 0.17541 0.18139 0.18327 0.18509 0.18852 0.19137 0.19288 0.19996 0.20082 0.20599 0.21186 0.21219 0.21675 0.22177 0.22390 0.22509 0.23652 0.23689 0.24331 0.25364 0.25617 0.25763 0.26239 0.26569 0.27336 0.27582 0.27663 0.28132 0.29140 0.29444 0.29800 0.30240 0.30502 0.30974 0.31244 0.31283 0.32386 0.32692 0.32990 0.33463 0.33841 0.33943 0.34580 0.34606 0.35326 0.35511 0.36177 0.37007 0.37316 0.38549 0.38810 0.39099 0.39364 0.40560 0.40987 0.41554 0.42170 0.43159 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.1795 -0.7754 -0.5928 0.9924 -152.2615 -134.1896 -149.6882 -9.2104 -17.3448 -1.1125 -6.8817 11.1901 -4.3084 -9.2104 -17.3448 -1.1125 -45.1344 50.1047 36.0644 -85.0038 -87.4651 -27.6644 45.0837 4.3849 41.3240 7.6207 -15317.5073 -6466.0819 -1369.0874 -284.0547 -972.4718 177.5970 -242.4883 -105.7170 -53.5225 -3624.7118 -2896.1295 -1136.7936 -158.3656 -168.7536 163.0939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796355 0.0693333 0.0588089 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= 287 287 287 287 287 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 15880 LenP2D= 46118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.97D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 284 284 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1080.09562744756 -1080.20129378567 -0.105666338103 -1080.56918019316 -0.367886407499 -1079.34252030465 1.226659888511 -1080.58868134040 -1.246161035746 -1080.71639334989 -0.127712009495 -1080.71721911981 -0.000825769911 -1080.71759135134 -0.000372231535 -1080.71767300794 -0.000081656597 -1080.71769403669 -0.000021028758 -1080.71769738153 -0.000003344835 -1080.71769750075 -0.000000119220 -1080.71769757331 -0.000000072557 -1080.71769765984 -0.000000086534 -1080.71769767928 -0.000000019440 -1080.71769767992 -0.000000000638 -1080.71769767999 -0.000000000069 -1080.71769768002 -0.000000000032 -1080.71769768 18 1.076675916740e+03 -6.233653452498e+03 2.219585137401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06211781e-02 -3.05054157e-01 -2.33210823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.021154161 0.019819491 0.019798403 -0.008043554 -0.007057383 -0.031809346 -0.011925682 -0.027235584 -0.012225710 0.015644783 0.016306558 0.039372145 -0.003665983 -0.005409516 -0.000493455 -0.008054597 -0.004424508 0.000586336 0.003380824 0.000497803 -0.001112312 -0.014405216 -0.009055558 0.002621956 0.001386986 0.005024099 -0.000358802 0.001987619 -0.003410286 -0.002093722 0.002816751 0.004261051 0.000374108 0.002338195 -0.002770264 0.029818891 -0.000965327 -0.001932298 0.000073301 0.014269714 -0.010958282 -0.003240755 -0.001975785 0.002147723 -0.000153030 0.002726701 -0.018668825 -0.021901125 -0.006830254 0.005975586 -0.001051338 -0.002427376 0.014634518 -0.027594539 -0.010615140 0.011293529 0.015375038 0.007958141 -0.007708665 0.000253902 -0.000057384 -0.004698158 -0.005779631 -0.015725954 0.012375525 0.001761521 -0.004629787 -0.009723024 -0.014119486 0.007650196 0.012096214 0.011949045 -0.003598710 0.002920195 -0.007639589 -0.004386538 0.005873531 0.003716254 0.001188625 0.001539297 0.007471720 0.005947882 -0.002977738 -0.007044361 0.006087813 -0.004959924 -0.004498051 0.002985236 -0.002782712 0.007515795 -0.010258492 0.001353537 -0.010281743 -0.005656295 0.004583036 0.004113890 -0.002936305 0.003807552 -0.007065864 0.005570454 -0.001389140 -0.005437723 -0.006720136 0.002746324 -0.002010351 0.004928605 0.002167777 0.002586539 -0.002324484 0.002535416 0.005553327 -0.003729171 0.002008309 0.015078334 -0.005877725 -0.004535812 -0.001177921 0.001952398 -0.003582820 0.006401433 0.004733398 -0.004253591 -0.004138992 0.002715356 -0.002652327 0.007033614 -0.005702446 -0.004952947 -0.005214383 0.000234200 -0.005913036 -0.006590369 0.004157372 -0.004889632 -0.007324988 0.015305702 -0.005995422 -0.007392386 -0.000369602 0.002685532 -0.008529608 0.003521590 0.015632769 -0.004495571 -0.005274669 0.004858384 0.007877854 0.000568450 -0.002377590 0.008407158 -0.000500852 0.010774296 0.002176663 0.003118819 -0.000943822 0.007217498 -0.000623230 0.001493730 -0.007905735 0.007524506 -0.003916076 -0.004155290 -0.006482414 0.003251313 0.004496052 0.001908632 -0.003488154 0.011205399 0.039372145 0.009131117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.73873316793 -1080.73874007005 -0.000006902120 -1080.73873995810 0.000000111947 -1080.73874010807 -0.000000149967 -1080.73874011370 -0.000000005635 -1080.73874011735 -0.000000003652 -1080.73874011747 -0.000000000117 -1080.73874011748 -0.000000000009 -1080.73874012 8 1.075177128930e+03 -6.179326817102e+03 2.193290900654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809626 -18.767809 -18.755155 -18.753329 -10.038363 -9.952247 -9.952168 -9.917857 -9.912550 -9.911932 -9.911402 -9.907876 -9.907123 -9.906652 -9.905888 -9.904137 -9.901393 -9.898279 -9.898024 -9.894095 -9.892136 -9.890072 -9.889778 -9.880709 -1.015636 -0.935762 -0.919695 -0.919215 -0.752080 -0.741836 -0.735460 -0.726810 -0.713157 -0.695298 -0.681248 -0.662825 -0.638231 -0.618101 -0.597518 -0.576139 -0.549182 -0.536614 -0.524030 -0.515322 -0.511722 -0.507719 -0.501553 -0.486260 -0.453859 -0.449712 -0.440200 -0.436471 -0.428035 -0.422609 -0.414996 -0.413984 -0.410443 -0.402914 -0.386257 -0.383195 -0.377426 -0.370113 -0.368086 -0.362704 -0.357744 -0.349625 -0.342787 -0.339735 -0.333398 -0.331388 -0.321947 -0.320579 -0.317645 -0.312627 -0.309263 -0.307526 -0.299176 -0.295904 -0.289083 -0.288104 -0.283905 -0.283081 -0.280987 -0.275973 -0.275747 -0.273895 -0.263392 -0.233560 -0.221854 -0.215512 -0.199215 -0.193221 -0.065279 -0.058457 -0.050922 0.021804 0.025790 0.038190 0.050948 0.060839 0.083606 0.085718 0.087919 0.092745 0.095773 0.099443 0.104332 0.108059 0.112901 0.114579 0.117105 0.124198 0.126869 0.131676 0.133485 0.137160 0.142364 0.147968 0.150938 0.151833 0.154622 0.157368 0.159774 0.165118 0.171304 0.174745 0.178398 0.179266 0.180491 0.183880 0.188987 0.192665 0.193592 0.196395 0.199243 0.207806 0.210547 0.215306 0.220548 0.227183 0.228503 0.233040 0.247050 0.253241 0.253992 0.257191 0.258450 0.265919 0.273566 0.274648 0.276463 0.287503 0.289727 0.292961 0.298210 0.300165 0.306997 0.308972 0.312748 0.317297 0.324471 0.328565 0.330727 0.333671 0.337223 0.341471 0.344249 0.347094 0.349959 0.358472 0.366230 0.367555 0.377414 0.377931 0.382351 0.389585 0.395301 0.399393 0.414164 0.420794 0.423118 0.429694 0.432399 0.436443 0.444958 0.452091 0.460599 0.470544 0.475333 0.482693 0.483438 0.488487 0.492923 0.499960 0.503608 0.507681 0.513776 0.524706 0.528945 0.534683 0.551787 0.563678 0.569298 0.582268 0.586608 0.600782 0.609886 0.618920 0.627449 0.629780 0.646880 0.653680 0.673022 0.681491 0.703677 0.712811 0.761012 0.767759 0.790317 0.796336 0.803220 0.809867 0.817647 0.831842 0.842207 0.850595 0.865101 0.867583 0.869266 0.876885 0.892623 0.902456 0.908602 0.916452 0.927261 0.936073 0.948063 0.953843 0.973173 0.978485 0.991533 0.992682 1.014429 1.020438 1.025468 1.029657 1.034644 1.056089 1.066775 1.078026 1.082581 1.083209 1.090984 1.108836 1.145927 1.146446 1.150846 1.166589 1.177965 1.197700 1.202957 1.212955 1.226977 1.246936 1.282099 1.293362 1.317173 1.319390 1.340338 1.358505 1.367115 1.373207 1.394311 1.423826 1.456549 1.489418 1.563011 1.674546 1.726294 1.732676 22.345529 22.387432 22.407322 22.475385 22.493006 22.508505 22.535376 22.569067 22.590436 22.608091 22.630118 22.644903 22.659884 22.665986 22.670344 22.681644 22.699700 22.730061 22.754205 22.760691 41.450704 41.513192 41.522781 41.528031 29.116218 29.117235 29.118433 29.118412 15.957927 15.959914 15.959996 15.955949 15.955483 15.956794 15.956722 15.955747 15.955719 15.955604 15.955236 15.955114 15.954925 15.957195 15.958068 15.956941 15.958046 15.959106 15.958135 15.957737 2.510711 2.858592 2.513992 2.512819 1.488750 1.498305 1.442154 1.439383 1.496545 1.521514 1.503705 1.543410 1.549458 1.546771 1.648956 1.568170 1.662914 1.490996 1.564128 1.200381 1.363722 1.184005 1.098556 1.291294 1.357913 1.418291 1.406013 1.435299 0.979200 1.226186 1.414209 1.156080 1.979194 1.162950 1.190287 1.107732 1.302286 1.254982 1.284941 1.162430 1.303377 1.336642 1.323831 2.100203 1.171971 1.291839 1.318820 1.432049 1.364917 1.254404 1.221942 1.416418 1.370218 1.485522 1.132074 1.152098 1.180977 1.104153 1.146928 1.150990 2.313774 1.847001 1.875548 2.434093 2.062064 2.147491 1.385757 1.315582 1.461083 1.467418 2.265108 1.334004 1.390037 1.565062 1.344256 1.378348 1.158486 1.113084 0.974317 1.065260 1.318411 1.090344 1.276299 1.165812 1.090563 1.309536 1.210106 1.066825 1.184250 1.261691 1.498412 1.283949 1.257133 2.000434 1.211442 1.203138 1.224061 1.343553 1.321416 1.510394 1.453072 1.549883 0.932202 1.236755 1.239311 1.235075 1.421758 1.589611 1.611373 1.331106 1.423585 1.509801 1.234103 1.438013 1.501065 1.484811 1.373513 1.559221 1.533287 1.443905 1.605276 1.637669 1.335299 1.408089 1.409388 1.129749 1.369282 1.115311 1.340364 1.316514 1.410551 1.229968 1.445437 1.302799 1.318055 1.268043 1.491002 1.553284 1.365184 1.463676 1.505921 1.633627 1.593239 1.707840 1.738916 1.462969 1.700409 1.479555 2.015564 1.626309 1.579780 1.782300 1.616826 2.201287 1.633069 2.165354 1.840143 1.830453 1.799727 2.079158 2.249135 1.840398 2.027954 2.266312 2.305472 2.144454 2.335629 2.275440 2.852319 2.163393 1.956769 2.433148 1.652516 2.179410 2.407142 1.900008 1.665059 2.109504 1.970769 2.018069 2.122025 2.365240 2.082376 2.216868 2.598185 2.365820 2.708796 2.615463 2.524200 2.437564 2.160546 2.128858 2.240027 2.860923 2.683083 2.526531 2.613882 2.708174 2.803446 2.555140 2.862875 2.802262 2.924175 2.777399 2.848186 2.956880 3.053203 3.101464 3.055880 2.946397 3.003040 3.009047 2.882446 2.995193 2.870294 3.024709 2.967653 3.009166 2.714883 2.874804 2.891144 2.961794 2.812186 2.623910 2.678548 2.577066 2.604572 2.573865 2.523173 2.626972 2.594639 2.562770 2.629403 2.754712 2.569600 2.788707 2.786037 2.663359 2.747915 2.744148 2.789383 2.830247 2.680111 2.879132 2.955384 2.887731 2.819619 2.769543 2.800339 2.804553 2.987075 2.907995 4.756007 5.074096 4.794192 4.725972 57.405514 57.404824 57.402812 57.412001 57.407063 57.403613 57.408330 57.412700 57.407152 57.404695 57.397496 57.388144 57.387439 57.378422 57.371553 57.373769 57.401317 57.394544 57.392802 57.391647 105.854920 105.847691 105.848797 105.844424 1.075177128930D+03 PT10105.700S 2017-08-27T20:45:47.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 0.85948 0.94389 0.90840 0.96881 1.27654 1.21747 0.20460 0.48271 0.42770 1.13230 0.85949 0.94382 0.90581 1.30863 1.04861 1.10650 0.50634 0.25218 0.35711 1.13229 0.85944 0.95173 0.86692 1.25641 1.07302 1.14983 0.49142 0.26966 0.34440 1.13248 0.85921 0.97500 0.83937 1.02471 1.22688 1.14774 0.34795 0.39535 0.26951 1.17425 0.81421 0.72449 0.60785 0.88119 0.87574 0.92152 0.11134 0.07612 0.19152 1.17428 0.81414 0.72693 0.61941 0.88482 0.86554 0.92556 0.16529 0.07073 0.20138 1.17427 0.81422 0.72603 0.59793 0.88197 0.87052 0.91859 0.10603 0.06781 0.19211 1.17438 0.81402 0.74392 0.57688 0.75988 0.89402 0.92411 0.02603 0.09365 0.18307 1.17426 0.81427 0.72621 0.58944 0.88213 0.87024 0.92196 0.13568 0.05573 0.19820 1.17426 0.81417 0.72562 0.61731 0.92816 0.86189 0.88872 0.19570 0.06813 0.12533 1.17423 0.81427 0.72349 0.60778 0.93822 0.85461 0.88955 0.21466 0.06710 0.09440 1.17437 0.81403 0.74369 0.55864 0.89912 0.90292 0.77596 0.12754 0.16024 0.02762 1.17422 0.81434 0.72687 0.66996 0.92346 0.87555 0.92352 0.22623 0.13230 0.23076 1.17440 0.81399 0.75802 0.47407 0.85990 0.82860 0.91616 0.10070 0.14456 0.11022 1.17420 0.81418 0.72878 0.61833 0.93858 0.89778 0.87248 0.21730 0.09638 0.13138 1.17440 0.81402 0.75347 0.47613 0.90444 0.82546 0.87859 0.06524 0.17889 0.17562 1.17440 0.81401 0.76424 0.46550 0.87104 0.83099 0.92306 0.10890 0.16420 0.11636 1.17460 0.81396 0.80961 0.20509 0.73368 0.79922 0.92529 0.16698 0.07644 0.13868 1.17441 0.81399 0.76210 0.47402 0.91953 0.82477 0.87686 0.07462 0.19013 0.12486 1.17440 0.81402 0.76296 0.46422 0.86735 0.83605 0.92234 0.12039 0.15613 0.11439 1.17420 0.81416 0.72598 0.67414 0.87507 0.92310 0.91303 0.07211 0.18573 0.16666 1.17441 0.81405 0.75543 0.48037 0.85779 0.82601 0.91515 0.11817 0.14343 0.10917 1.17437 0.81401 0.76015 0.46412 0.91393 0.83537 0.88350 0.04856 0.16697 0.14355 1.17445 0.81408 0.75734 0.49641 0.90142 0.81521 0.87017 0.04597 0.17849 0.14208 0.51874 0.29184 0.51759 0.26188 0.51511 0.26340 0.51934 0.28719 0.51898 0.29417 0.51860 0.28924 0.52546 0.27468 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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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.17730 1.17449 0.81411 0.75631 0.51924 0.89114 0.86471 0.80746 0.06811 0.13629 0.18031 0.51296 0.30378 0.51231 0.27143 0.51173 0.27074 0.51253 0.30288 0.51332 0.30189 0.51323 0.29603 0.51657 0.29446 0.51397 0.28941 0.51417 0.29077 0.51232 0.28055 0.51078 0.26695 0.51160 0.25462 0.51144 0.27157 0.51651 0.29427 0.51123 0.27205 0.51083 0.27860 0.51088 0.27974 0.51292 0.23703 0.50509 0.24340 0.50643 0.23995 0.51316 0.23010 0.49077 0.17987 0.51454 0.26164 0.48859 0.17259 0.51412 0.26034 0.51466 0.25594 0.50614 0.28037 0.50746 0.26306 0.51498 0.25094 0.51374 0.23919 0.51528 0.27085 0.47354 0.15135 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C 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 -0.447831 -0.446472 -0.418555 -0.231711 -0.370082 -0.434721 -0.342003 -0.149393 -0.356896 -0.393655 -0.376944 -0.158448 -0.694307 -0.172721 -0.475481 -0.255182 -0.230520 0.173143 -0.224758 -0.228355 -0.511562 -0.188519 -0.188705 -0.212174 0.183257 0.216257 0.217532 0.184593 0.184790 0.190739 0.188967 0.196627 0.195063 0.207130 0.222268 0.233782 0.216995 0.189220 0.216719 0.210571 0.209383 0.250052 0.251504 0.253627 0.256742 0.329358 0.223816 0.338817 0.225536 0.229397 0.213485 0.229484 0.234085 0.247074 0.213867 0.375113 0.00000 3.48603131e-01 -3.13019825e-01 -3.80334674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8861 -0.7956 -0.9667 1.5338 -154.5359 -138.2049 -152.5413 -11.6763 -13.5124 -6.3595 -6.1086 10.2225 -4.1139 -11.6763 -13.5124 -6.3595 8.6872 72.9261 10.0892 -56.4347 -114.4104 -61.5395 28.0613 -3.3917 18.2959 22.6575 -16187.5164 -5744.6356 -2043.6373 -497.7636 -348.1788 -118.3999 -285.5337 201.0273 -423.8479 -3700.9134 -3340.8600 -1116.6542 -407.5227 -24.7852 151.1655 0 -1080.7387401 4.18E-9 3.687E-6 -4.541559,7.6001494,-3.0585905,-8.6810606,-10.04615,-4.7281045 C01 [X(C20H32O4)] 0.3486031 -0.3130198 -0.3803347 @ 0.000002847 0.000009160 -0.000009547 0.000008552 -0.000003364 0.000000355 -0.000001173 -0.000011448 0.000003124 -0.000000145 -0.000012927 -0.000009059 0.000000137 0.000004249 -0.000000414 -0.000001353 0.000001471 -0.000003015 -0.000002494 -0.000003262 -0.000002111 -0.000000655 -0.000002139 0.000001633 0.000003254 0.000004824 0.000001299 -0.000000104 0.000004470 -0.000004202 0.000001472 -0.000000452 0.000006150 0.000001412 -0.000005725 0.000000334 0.000000969 -0.000002535 -0.000000914 -0.000001315 0.000001430 -0.000001648 0.000000482 -0.000008247 -0.000005138 -0.000007717 0.000007071 0.000004375 0.000002401 -0.000000851 -0.000000681 0.000003616 0.000024602 0.000013488 0.000001189 -0.000004666 -0.000002612 -0.000001845 0.000001969 0.000001824 -0.000000795 -0.000001444 0.000003228 0.000002086 -0.000000156 0.000001860 0.000001888 0.000004476 -0.000001660 -0.000000276 -0.000002577 -0.000000755 0.000000423 0.000001067 -0.000000989 -0.000000197 -0.000000309 -0.000000658 0.000000777 -0.000000183 -0.000000185 0.000001786 0.000001327 -0.000002637 0.000000676 0.000000348 -0.000001016 0.000001140 0.000001035 -0.000000129 -0.000000292 0.000002679 -0.000000187 -0.000000477 0.000000186 -0.000000799 -0.000000281 0.000000396 -0.000001810 0.000000054 -0.000001839 0.000000751 -0.000000618 -0.000002045 0.000001767 -0.000000710 -0.000000707 -0.000000303 -0.000000450 -0.000000490 0.000000872 -0.000001349 0.000001538 0.000001848 -0.000000423 0.000001126 -0.000000928 0.000000865 0.000000652 -0.000001078 0.000000309 0.000000753 -0.000001470 0.000001533 -0.000000549 0.000000207 -0.000000035 0.000000825 0.000001725 -0.000000176 0.000000555 0.000001056 0.000000887 -0.000002568 -0.000001601 -0.000002296 -0.000005072 0.000005824 -0.000002419 -0.000000759 -0.000001334 -0.000006307 0.000002486 0.000000829 -0.000000857 0.000000381 0.000002703 -0.000001105 -0.000002086 -0.000000695 0.000000410 0.000001031 -0.000002964 -0.000001709 0.000002219 -0.000000011 -0.000000013 0.000000960 -0.000000686 -0.000001645 -0.000002322 0.000001166 -0.000000646 -0.000001625 0.000004744 0.000000713 -0.000002938 0.000000073 304.2115999999998 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000121943 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15121.inp" -scrdir="/scratch/" chk=000121943-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 000121943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000039 0.088799 0.023132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.1200393846 304 704 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C20H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:13,9,7,21,22,24,20,23,5,17,19,11,6,14,16,10,15,8,12,18,1,2,3,4/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.3,20.3,24.1/rA:56OOOO1CCCCCCCCCC3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s7;;s10;s2s10;s9;s8;s11;s12;s14;s3s4s15;s16;s17;;s20s21;s19;s21s23;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;s15;s16;s1;s17;s2;s19;s20;s21;s21;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796355 0.0693333 0.0588089 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= 21736 NPrTT= 108480 LenC2= 15880 LenP2D= 46118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.97D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 282 282 284 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1080.15303590588 -1080.22356546896 -0.070529563081 -1080.57569189498 -0.352126426019 -1079.16651723288 1.409174662099 -1080.58594907822 -1.419431845336 -1080.73551151158 -0.149562433357 -1080.73799336090 -0.002481849320 -1080.73870739974 -0.000714038841 -1080.73878419649 -0.000076796756 -1080.73881767356 -0.000033477066 -1080.73867248243 0.000145191128 -1080.73867487457 -0.000002392136 -1080.73867394193 0.000000932641 -1080.73867527855 -0.000001336618 -1080.73867535879 -0.000000080243 -1080.73867536122 -0.000000002430 -1080.73867536125 -0.000000000029 -1080.73867536130 -0.000000000056 -1080.73867536 18 1.075177386059e+03 -6.179327346657e+03 2.193291245852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 4.88D+02 1.19D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.38D+02 2.95D+00. 168 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 5.88D-01 6.30D-02. 168 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.65D-04 1.11D-03. 76 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.16D-08 9.11D-06. 5 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 7.81D-13 8.10D-08. 1 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 5.54D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 754 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.898 0.889 265.345 -34.165 17.878 210.538 442.827 24.274 477.842 -83.449 58.369 379.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5692.200S 2017-08-27T21:09:42.000+02:00 -18.80963 -18.76781 -18.75516 -18.75333 -10.03836 -9.95225 -9.95217 -9.91786 -9.91254 -9.91192 -9.91140 -9.90787 -9.90712 -9.90665 -9.90588 -9.90413 -9.90138 -9.89828 -9.89802 -9.89409 -9.89213 -9.89007 -9.88977 -9.88071 -1.01564 -0.93576 -0.91970 -0.91922 -0.75208 -0.74183 -0.73546 -0.72681 -0.71315 -0.69530 -0.68125 -0.66282 -0.63823 -0.61810 -0.59752 -0.57614 -0.54918 -0.53661 -0.52403 -0.51532 -0.51172 -0.50772 -0.50155 -0.48626 -0.45386 -0.44971 -0.44020 -0.43647 -0.42803 -0.42261 -0.41499 -0.41398 -0.41044 -0.40291 -0.38625 -0.38319 -0.37742 -0.37011 -0.36808 -0.36270 -0.35774 -0.34962 -0.34279 -0.33974 -0.33340 -0.33139 -0.32195 -0.32058 -0.31764 -0.31263 -0.30926 -0.30752 -0.29917 -0.29590 -0.28908 -0.28810 -0.28390 -0.28307 -0.28098 -0.27597 -0.27575 -0.27389 -0.26339 -0.23356 -0.22186 -0.21551 -0.19921 -0.19321 -0.06527 -0.05845 -0.05092 0.02180 0.02579 0.03819 0.05095 0.06084 0.08361 0.08572 0.08792 0.09275 0.09578 0.09944 0.10434 0.10806 0.11290 0.11458 0.11711 0.12420 0.12687 0.13168 0.13349 0.13716 0.14236 0.14797 0.15093 0.15184 0.15462 0.15737 0.15978 0.16511 0.17131 0.17474 0.17840 0.17927 0.18049 0.18388 0.18898 0.19267 0.19359 0.19640 0.19924 0.20781 0.21055 0.21531 0.22055 0.22718 0.22850 0.23304 0.24705 0.25325 0.25399 0.25719 0.25846 0.26592 0.27357 0.27466 0.27647 0.28751 0.28973 0.29295 0.29822 0.30016 0.30701 0.30897 0.31275 0.31729 0.32447 0.32856 0.33074 0.33366 0.33724 0.34148 0.34426 0.34710 0.34996 0.35845 0.36625 0.36756 0.37741 0.37794 0.38235 0.38959 0.39532 0.39939 0.41416 0.42080 0.42312 0.42969 0.43239 0.43644 0.44496 0.45208 0.46060 0.47055 0.47533 0.48271 0.48345 0.48849 0.49292 0.49996 0.50361 0.50770 0.51378 0.52472 0.52895 0.53468 0.55178 0.56368 0.56930 0.58227 0.58662 0.60079 0.60988 0.61892 0.62746 0.62979 0.64688 0.65369 0.67303 0.68150 0.70369 0.71280 0.76101 0.76775 0.79031 0.79634 0.80323 0.80986 0.81765 0.83184 0.84222 0.85060 0.86510 0.86759 0.86927 0.87689 0.89262 0.90246 0.90861 0.91645 0.92726 0.93608 0.94807 0.95385 0.97318 0.97849 0.99153 0.99269 1.01443 1.02044 1.02547 1.02966 1.03465 1.05609 1.06677 1.07802 1.08258 1.08321 1.09098 1.10884 1.14592 1.14644 1.15085 1.16659 1.17797 1.19770 1.20296 1.21296 1.22698 1.24694 1.28210 1.29336 1.31717 1.31940 1.34034 1.35851 1.36711 1.37322 1.39433 1.42384 1.45656 1.48942 1.56301 1.67455 1.72630 1.73268 22.34554 22.38743 22.40733 22.47539 22.49302 22.50851 22.53538 22.56907 22.59044 22.60810 22.63012 22.64491 22.65988 22.66600 22.67035 22.68165 22.69971 22.73007 22.75422 22.76070 41.45070 41.51319 41.52278 41.52803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O C C C C C C C C C C C C C C C C C C 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 -0.447822 -0.446457 -0.418558 -0.231693 -0.370029 -0.434790 -0.341947 -0.149376 -0.356895 -0.393627 -0.376960 -0.158487 -0.694283 -0.172610 -0.475456 -0.255170 -0.230609 0.173122 -0.224795 -0.228365 -0.511591 -0.188432 -0.188710 -0.212154 0.183244 0.216231 0.217544 0.184598 0.184767 0.190717 0.188956 0.196622 0.195060 0.207115 0.222260 0.233782 0.217001 0.189221 0.216715 0.210558 0.209373 0.249995 0.251502 0.253624 0.256757 0.329359 0.223844 0.338815 0.225548 0.229389 0.213497 0.229505 0.234029 0.247100 0.213852 0.375115 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.118463 -0.107642 -0.043443 -0.231693 0.029447 -0.032649 0.033537 0.039580 0.034787 0.035748 0.073823 0.030734 -0.057637 0.077385 0.029670 0.001587 -0.006765 0.173122 0.000752 0.001024 -0.068589 0.045598 0.058390 0.001698 0.00000 3.63745274e-01 3.55553127e-01 3.24696622e-01 2.94897707e+02 8.88538116e-01 2.65344944e+02 -3.41652123e+01 1.78776109e+01 2.10538464e+02 -7.8643 -6.8292 -3.0933 -0.0004 0.0003 0.0008 4.0065 6.2514 13.6112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1897 6.0213 13.4974 18.5255 19.9144 25.3816 37.6705 60.3122 62.7010 74.5458 81.9682 88.4329 97.6465 99.9770 118.7512 123.0982 125.9936 132.8846 151.3561 187.9363 195.9701 217.0303 225.2463 227.8163 253.6973 259.6463 274.0917 279.1583 285.0368 291.4340 300.3819 317.4604 351.7201 385.4460 404.2633 436.0478 462.1019 469.6231 476.0023 494.0630 501.6419 514.1387 528.4164 562.2235 594.2978 635.8360 642.2279 724.0777 745.7809 749.7282 768.1692 811.2343 832.7983 840.6213 857.1996 867.7146 880.7469 885.9038 908.9720 930.0821 938.2919 942.8497 945.9866 949.0581 962.9859 985.6191 997.6622 1003.7653 1008.0950 1012.6730 1022.2355 1037.1422 1042.0072 1065.3541 1077.5909 1081.3454 1088.8240 1092.6383 1111.8914 1112.1648 1122.2473 1148.2174 1150.1337 1172.4127 1178.4180 1197.6832 1205.8538 1212.5863 1216.1654 1230.5579 1239.5916 1243.3217 1253.1936 1258.4256 1271.8080 1275.0399 1279.3079 1281.4823 1284.2687 1284.4513 1287.7990 1289.5161 1296.0002 1301.2867 1302.2439 1313.5304 1318.9505 1333.5919 1342.9716 1349.8907 1353.4315 1373.8501 1377.0587 1388.5713 1393.9291 1438.0367 1444.0909 1455.4885 1464.3965 1466.9719 1469.7670 1476.3143 1480.0714 1483.3124 1487.8774 1628.9936 1639.2657 1667.9564 1669.1606 1676.7141 2936.7645 2937.0384 2938.4048 2945.3823 2952.3434 2960.6209 2968.8538 2971.8811 2982.3809 2983.2963 2986.6662 2992.2511 2999.8608 3010.3770 3023.5603 3029.4867 3040.9611 3042.3862 3067.8288 3068.2466 3069.7876 3071.5687 3075.8752 3079.4168 3081.8676 3089.4119 3090.1461 3099.9091 3100.4906 3512.3246 3538.6538 3549.4743 4.6433 5.3335 5.2324 4.8855 11.2880 5.0684 1.6821 3.3340 3.0411 2.6697 4.0088 3.0903 3.3386 3.5334 2.1588 2.9715 2.0641 2.7225 2.9667 2.5635 2.2774 4.4947 1.4941 1.8658 4.5107 1.7835 2.7685 2.5261 3.1907 2.6328 2.0044 3.1211 1.1840 3.7526 3.1658 3.7039 3.1796 3.2835 2.8524 2.9950 2.1897 2.6352 3.7782 3.3941 4.3384 3.3572 1.3324 1.0700 1.1800 1.1496 1.4859 1.6053 1.3530 1.5972 3.5495 2.1641 2.1060 1.9526 2.2255 1.5728 4.4909 1.3660 2.6874 1.2103 2.1284 2.2849 1.6480 1.1075 1.0914 3.3413 2.8624 2.2748 2.3575 2.6147 2.2366 2.5879 2.1800 2.0932 1.7690 2.1515 1.8397 1.6581 1.6498 2.0631 1.5763 1.5645 1.2916 1.2760 1.2828 1.2421 1.3770 1.2428 1.2809 1.2410 1.3012 1.3712 1.4259 1.1921 1.1036 1.3723 1.1640 1.1179 1.2754 1.2937 1.2937 1.2794 1.3739 1.5121 1.4913 1.5352 1.6616 1.6525 1.8292 1.2170 1.6277 1.0849 1.1014 1.0871 1.0680 1.0761 1.0744 1.0426 1.0732 1.0934 1.0870 6.0402 6.3804 5.8379 8.2269 6.1737 1.0844 1.0841 1.0609 1.0638 1.0590 1.0619 1.0598 1.0367 1.0599 1.0959 1.0623 1.0961 1.0600 1.0958 1.1016 1.0979 1.1005 1.1032 1.1030 1.1008 1.0913 1.0992 1.0917 1.0929 1.0919 1.0895 1.0887 1.0880 1.0878 1.0639 1.0658 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