Gaussian 09 GINC-KIMIK2076 CBGUSER 000118393 EM64L-G09RevD.01 28-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 300.2228999999998 0 1 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4177.inp" -scrdir="/scratch/" chk=000118393.chk nprocshared=4 mem=3GB #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 000118393 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 23 24 11 12 16 47 18 5 6 25 26 7 27 28 9 10 29 8 30 31 11 32 33 34 35 36 37 38 39 40 41 13 14 16 42 17 43 16 17 18 44 19 20 21 22 45 23 46 24 48 24 49 50 1.4209 1.3707 1.3629 0.9706 1.2389 1.5331 1.5404 1.0976 1.098 1.5297 1.0954 1.0961 1.5314 1.5289 1.0972 1.528 1.0966 1.0967 1.5222 1.0971 1.0973 1.0959 1.0946 1.095 1.0949 1.0954 1.0945 1.0963 1.0978 1.3901 1.3901 1.3949 1.0868 1.3947 1.0856 1.3949 1.3949 1.4563 1.0872 1.4931 1.3759 1.3759 1.3948 1.0844 1.3949 1.0854 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 9 9 10 5 5 5 8 8 30 7 7 7 11 11 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 1 8 8 40 1 1 13 12 12 16 12 12 17 16 16 17 2 2 13 14 14 15 3 3 15 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 47 6 25 26 25 26 26 7 27 28 27 28 28 9 10 29 10 29 29 8 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 13 14 14 16 42 42 17 43 43 17 18 18 13 15 15 15 44 44 15 19 19 20 21 21 22 45 45 23 46 46 24 48 48 24 49 49 23 50 50 116.8239 110.5436 115.9064 108.8366 108.5053 108.7488 108.3736 106.0266 113.5377 109.9463 109.4646 107.8795 108.8132 106.9798 109.6914 112.4576 107.9057 109.7314 108.604 108.3533 111.2311 109.5684 109.3697 109.6678 109.7286 107.1862 111.6492 110.2898 110.2351 109.4178 109.2163 105.8612 109.9919 112.4167 111.1616 107.0283 107.4654 108.57 110.704 110.4426 112.0427 107.746 108.1633 107.5826 108.8611 109.1472 111.6574 110.0149 107.7217 109.4203 119.6434 119.665 120.6915 119.651 120.2038 120.1452 119.6587 122.6462 117.6716 119.9998 120.9024 119.0974 119.1151 120.8865 119.9982 120.0008 119.3426 120.6557 120.1922 117.4631 122.3447 118.594 118.5949 122.8111 118.6015 123.5425 117.8559 118.5803 122.7424 118.6773 119.9983 120.0321 119.9696 120.0112 120.0174 119.9713 119.9975 120.0059 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 47 47 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 9 9 9 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 14 14 1 1 13 13 12 12 42 42 12 12 43 43 17 17 18 18 16 16 18 18 16 16 17 17 3 3 15 15 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 48 48 21 21 49 49 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 12 12 16 16 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 40 41 13 14 13 15 7 27 28 7 27 28 7 27 28 9 10 29 9 10 29 9 10 29 8 30 31 8 30 31 8 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 32 33 11 32 33 11 32 33 1 40 41 1 40 41 1 40 41 16 42 16 42 17 43 17 43 2 15 2 15 15 44 15 44 2 13 2 13 14 44 14 44 3 19 3 19 20 21 20 21 22 45 22 45 23 46 23 46 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 -150.8162 89.086 -32.0165 150.0855 -30.0095 178.3817 -1.7655 -177.3276 -56.3749 60.868 59.7676 -179.2797 -62.0368 -55.1801 65.7726 -176.9846 57.5901 -64.8172 175.7362 -179.459 58.1337 -61.3128 -64.6271 172.9655 53.519 -179.7933 -58.3736 58.8441 58.0997 179.5194 -63.2629 -57.6268 63.7929 -178.9895 170.1746 -70.6706 51.2734 -65.8114 53.3434 175.2874 52.463 171.6178 -66.4382 -55.697 -174.9469 65.1372 -178.0818 62.6683 -57.2475 63.4885 -55.7613 -175.6772 -178.2333 59.89 -56.651 60.405 -61.4716 -178.0127 -57.0806 -178.9573 64.5017 179.3693 -61.0712 58.1315 -58.2526 61.3069 -179.4904 57.1996 176.7591 -64.0382 179.9097 -0.129 0.0057 179.967 -179.911 -1.7183 -0.007 178.1857 179.8492 -0.005 -0.1122 -179.9663 0.0076 179.6604 -178.2741 1.3787 -179.8459 0.0056 -0.0589 179.7926 -0.0069 -179.6551 -179.7977 0.5541 90.2331 -89.7824 -89.9781 90.0064 -179.9723 -0.0036 0.0428 -179.9885 179.9889 0.0059 0.0216 -179.9615 -179.9816 0.0121 -0.0142 179.9795 -0.0136 -179.9985 179.9704 -0.0144 -0.0011 -179.9995 -179.9951 0.0065 -0.001 -179.9882 179.9839 -0.0033 0.0084 179.9957 -179.9932 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13904 LenP2D= 42498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.13D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00312 0.00338 0.00354 0.00374 0.00397 0.00450 0.00557 0.00684 0.01655 0.01778 0.01969 0.02088 0.02114 0.02121 0.02157 0.02157 0.02158 0.02168 0.02182 0.02196 0.02197 0.02217 0.02241 0.02275 0.02350 0.02434 0.02794 0.03084 0.03223 0.03307 0.03547 0.03606 0.03959 0.04435 0.04710 0.04818 0.04830 0.04862 0.04899 0.04919 0.05440 0.05469 0.05522 0.05538 0.05555 0.05611 0.08290 0.08296 0.08328 0.08822 0.09822 0.11003 0.12108 0.12185 0.12357 0.12676 0.13615 0.14888 0.15782 0.15902 0.15997 0.15998 0.15998 0.15999 0.16001 0.16004 0.16007 0.16020 0.16037 0.16072 0.16117 0.17142 0.17336 0.19237 0.21336 0.21774 0.21939 0.21977 0.21998 0.22139 0.22247 0.22735 0.22895 0.23505 0.23647 0.24779 0.25295 0.25410 0.26818 0.28129 0.28547 0.29229 0.29358 0.29475 0.29593 0.29773 0.30370 0.31300 0.32703 0.33902 0.33935 0.33978 0.33992 0.34013 0.34022 0.34061 0.34077 0.34105 0.34128 0.34183 0.34203 0.34228 0.34264 0.34300 0.34338 0.34512 0.35164 0.35206 0.35257 0.35264 0.35276 0.35364 0.35557 0.35789 0.36408 0.39872 0.41411 0.42486 0.42647 0.44037 0.45517 0.46317 0.46333 0.46511 0.46868 0.47307 0.49222 0.50449 0.50774 0.52462 0.53678 0.83667 0.93900 RFO step: Lambda=-9.93674100D-08. 1 2 3 0.00142452 0.00000135 0.00000000 0.00000028 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.79840 2.63226 2.59399 1.96780 2.46251 2.92285 2.94198 2.09881 2.09883 2.92198 2.09414 2.09421 2.92586 2.92589 2.09989 2.92191 2.09835 2.09818 2.88982 2.09163 2.09133 2.09003 2.09010 2.09091 2.09091 2.09000 2.09010 2.09648 2.09658 2.66353 2.70300 2.66314 2.06390 2.64445 2.06455 2.74723 2.69710 2.76961 2.06716 2.83001 2.68594 2.68505 2.66844 2.06902 2.66324 2.06863 2.67226 2.07025 2.67549 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2.06394 2.64449 2.06454 2.74735 2.69709 2.76947 2.06716 2.83002 2.68594 2.68502 2.66846 2.06902 2.66325 2.06864 2.67228 2.07025 2.67546 2.06995 2.07059 2.07270 1.85809 2.02113 1.89564 1.89566 1.89445 1.89515 1.85489 1.96288 1.91934 1.91937 1.90063 1.89848 1.86012 1.95975 1.95973 1.85540 1.93572 1.87372 1.87345 1.96296 1.90405 1.90591 1.91533 1.91574 1.85677 1.95773 1.91867 1.91991 1.89919 1.90052 1.86535 1.93381 1.94345 1.94279 1.87499 1.88266 1.88339 1.94253 1.93379 1.94377 1.88269 1.88340 1.87489 1.86479 1.90920 1.90905 1.93840 1.94058 1.90130 2.01394 2.16196 2.10711 2.09489 2.09961 2.08843 2.07714 2.11484 2.09112 2.05085 2.07071 2.16085 2.06552 2.11492 2.10275 2.13167 2.07489 2.07609 2.08814 2.04566 2.14935 2.14152 2.05906 2.07991 2.09832 2.09418 2.08957 2.10264 2.06897 2.11155 2.09830 2.08955 2.09528 2.09564 2.09224 2.09527 2.09100 2.09563 2.09648 -3.14147 1.04198 -1.03920 -3.12165 0.00031 3.06672 -0.07344 3.12487 -1.03696 1.00625 0.98891 3.11026 -1.12971 -1.02140 1.09995 -3.14003 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0.000122 0.000014 0.006536 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687068e-07 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 23 24 11 12 16 47 18 5 6 25 26 7 27 28 9 10 29 8 30 31 11 32 33 34 35 36 37 38 39 40 41 13 14 16 42 17 43 16 17 18 44 19 20 21 22 45 23 46 24 48 24 49 50 1.4808 1.3929 1.3727 1.0413 1.3031 1.5467 1.5568 1.1106 1.1107 1.5462 1.1082 1.1082 1.5483 1.5483 1.1112 1.5462 1.1104 1.1103 1.5292 1.1068 1.1067 1.106 1.106 1.1065 1.1065 1.106 1.106 1.1094 1.1095 1.4095 1.4304 1.4093 1.0922 1.3994 1.0925 1.4538 1.4272 1.4656 1.0939 1.4976 1.4213 1.4209 1.4121 1.0949 1.4093 1.0947 1.4141 1.0955 1.4158 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 16 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 9 9 10 5 5 5 8 8 30 7 7 7 11 11 32 6 6 6 34 34 35 6 6 6 37 37 38 1 1 1 8 8 40 1 1 13 12 12 16 12 12 17 16 16 17 2 2 13 14 14 15 3 3 15 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 47 6 25 26 25 26 26 7 27 28 27 28 28 9 10 29 10 29 29 8 30 31 30 31 31 11 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 8 40 41 40 41 41 13 14 14 16 42 42 17 43 43 17 18 18 13 15 15 15 44 44 15 19 19 20 21 21 22 45 45 23 46 46 24 48 48 24 49 49 23 50 50 118.7539 106.4791 115.8032 108.6117 108.6106 108.5478 108.5807 106.2787 112.4581 109.9689 109.975 108.9036 108.7742 106.5772 112.2832 112.2863 106.3044 110.9103 107.3584 107.339 112.4783 109.0883 109.2033 109.7391 109.7601 106.3834 112.1674 109.9281 110.0061 108.8185 108.8902 106.8775 110.8017 111.3487 111.313 107.4296 107.8697 107.9087 111.2974 110.7965 111.3729 107.8711 107.9098 107.4236 106.8517 109.3875 109.3844 111.0616 111.1829 108.9325 115.3907 123.8689 120.7312 120.0268 120.2985 119.66 119.0099 121.1665 119.8187 117.5115 118.6415 123.8014 118.3439 121.1819 120.4742 122.1337 118.888 118.9476 119.6348 117.219 123.1442 122.6891 117.982 119.1724 120.2254 119.9796 119.7315 120.4689 118.5454 120.9843 120.2215 119.724 120.0513 120.0713 119.8785 120.0484 119.8078 120.0698 120.1173 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 11 11 47 47 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 9 9 9 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 14 14 1 1 13 13 12 12 42 42 12 12 43 43 17 17 18 18 16 16 18 18 16 16 17 17 3 3 15 15 18 18 21 21 18 18 20 20 19 19 45 45 19 19 46 46 20 20 48 48 21 21 49 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 12 12 16 16 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 40 41 13 14 13 15 7 27 28 7 27 28 7 27 28 9 10 29 9 10 29 9 10 29 8 30 31 8 30 31 8 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 32 33 11 32 33 11 32 33 1 40 41 1 40 41 1 40 41 16 42 16 42 17 43 17 43 2 15 2 15 15 44 15 44 2 13 2 13 14 44 14 44 3 19 3 19 20 21 20 21 22 45 22 45 23 46 23 46 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 -180.0805 59.6105 -59.628 -178.8039 0.1048 175.6942 -4.2237 179.0546 -59.3993 57.6694 56.6669 178.2131 -64.7182 -58.5154 63.0307 -179.9006 62.5272 -63.2616 179.6437 -175.0513 59.1599 -57.9348 -59.9186 174.2926 57.1979 179.8871 -58.1102 57.7765 57.7358 179.7385 -64.3748 -58.0448 63.9579 179.8446 173.714 -66.78 53.6767 -59.7518 59.7542 -179.7891 57.2287 176.7347 -62.8086 -53.6212 -173.6464 66.8427 179.8463 59.8211 -59.6898 62.8539 -57.1713 -176.6822 178.7926 57.58 -59.8491 57.1596 -64.053 178.5178 -59.4126 179.3748 61.9457 179.8655 -60.9038 60.5703 -58.2859 60.9447 -177.5812 57.8687 177.0994 -61.4266 179.4329 0.8304 0.4871 -178.1154 179.4565 -1.357 -1.6904 177.496 -177.5314 2.3871 1.08 -179.0014 -0.0158 177.9439 -179.2134 -1.2538 175.9649 -3.9514 -1.6747 178.4091 2.7706 -175.1879 -179.7225 2.319 8.9851 -170.4847 -168.4954 12.0348 -139.4092 36.0017 40.0726 -144.5166 176.4884 -0.6059 1.1299 -175.9644 -177.6262 1.9601 -2.0492 177.537 0.4791 -178.8645 177.5806 -1.7631 1.3561 -179.1381 -178.2199 1.2859 -1.1885 179.6318 178.1529 -1.0268 0.273 179.4523 -179.232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764341 0.000000 6.323174 3.397643 0.000000 6.270895 10.646024 12.097814 0.000000 4.917730 9.296553 10.949943 1.533130 0.000000 7.521920 11.803294 13.471892 1.540419 2.605190 0.000000 3.757992 8.230979 9.591381 2.561922 1.529659 3.962871 0.000000 2.394655 6.916277 8.540614 3.908048 2.523425 5.128282 1.528050 0.000000 7.675719 11.575423 13.512303 2.511572 3.046621 1.531441 4.439893 5.366066 0.000000 7.872963 12.287268 14.058743 2.551450 3.169885 1.528933 4.581660 5.531492 2.502790 0.000000 1.420877 5.938703 7.160537 5.084928 3.880184 6.446562 2.523539 1.522198 6.740396 6.925745 0.000000 1.370742 3.646008 4.977688 7.381343 6.097427 8.680650 4.844881 3.613387 8.770662 9.143130 2.378148 0.000000 2.386655 2.377708 4.484077 8.409769 7.048277 9.609133 5.942736 4.598302 9.530081 10.042816 3.606947 1.390080 0.000000 2.386912 4.152558 4.464918 7.695540 6.593903 9.109247 5.174092 4.251075 9.320259 9.684337 2.775557 1.390075 2.416028 0.000000 4.150784 2.399028 2.338892 9.838539 8.665610 11.180406 7.347925 6.281396 11.181445 11.789566 4.957456 2.780043 2.416060 2.415891 0.000000 3.658502 1.362934 3.225829 9.588599 8.287840 10.827413 7.114472 5.863182 10.721159 11.341977 4.742381 2.407631 1.394921 2.789735 1.394929 0.000000 3.658545 3.667242 3.199392 8.968568 7.904868 10.386153 6.486035 5.594852 10.534918 11.025639 4.145186 2.407550 2.789796 1.394725 1.394894 2.416056 0.000000 5.606926 2.843613 1.238934 11.179845 10.051775 12.531952 8.720499 7.707904 12.502185 13.194112 6.371728 4.236199 3.755920 3.740943 1.456279 2.480554 2.458080 0.000000 6.526599 3.568946 2.338913 11.651555 10.601648 12.971423 9.313613 8.411106 12.827404 13.766980 7.152468 5.188492 4.691851 4.674605 2.583932 3.441250 3.417922 1.493097 0.000000 6.239845 3.811885 3.569083 10.862839 9.869198 12.129755 8.656817 7.849317 11.888482 13.017467 6.719068 5.009705 4.591417 4.581093 2.930790 3.575524 3.562425 2.467522 1.375852 0.000000 7.864697 4.560326 2.725174 12.991269 11.965025 14.318787 10.664763 9.779272 14.169334 15.132249 8.499305 6.512562 5.972548 5.950015 3.812517 4.655040 4.626318 2.467595 1.375926 2.416142 0.000000 7.431292 4.973894 4.720267 11.572611 10.671144 12.785289 9.528717 8.835393 12.445608 13.774800 7.802181 6.272633 5.859291 5.847369 4.325602 4.895244 4.881114 3.746585 2.382424 1.394840 2.789991 0.000000 8.839690 5.568127 4.119344 13.590221 12.634520 14.878062 11.383795 10.586983 14.639773 15.788348 9.378943 7.527334 6.994267 6.971874 4.965447 5.731230 5.704082 3.746552 2.382291 2.789618 1.394915 2.415970 0.000000 8.650239 5.742533 4.939286 12.933359 12.041114 14.162504 10.868382 10.163690 13.834252 15.154338 9.071031 7.424823 6.946288 6.928368 5.171473 5.830523 5.809332 4.243949 2.750852 2.415891 2.416223 1.394815 1.394941 0.000000 6.475333 11.027159 12.250823 1.097568 2.154470 2.159723 2.796542 4.203244 3.458415 2.768191 5.226172 7.594997 8.727564 7.795402 10.059632 9.898958 9.087578 11.401141 11.953335 11.250181 13.278983 12.019882 13.936994 13.353436 0.000000 6.428779 10.590882 11.915039 1.097951 2.150469 2.155140 2.756040 4.177461 2.765740 3.479703 5.170884 7.397674 8.435020 7.583679 9.667861 9.517082 8.771234 10.943585 11.293683 10.431123 12.605990 11.042846 13.116560 12.392026 1.753727 0.000000 4.994373 9.026189 10.932389 2.167039 1.095356 2.838214 2.137401 2.720148 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12.987292 6.531083 5.985591 5.975977 4.230237 2.316294 0.000000 8.154983 4.986482 2.583761 13.962850 12.866630 15.410989 11.439755 10.395859 15.925525 15.700480 8.959034 6.777773 6.302988 6.114184 4.008887 4.988286 4.760181 2.671388 2.168794 3.435413 1.094672 3.919152 2.184705 3.446051 13.798990 13.981371 13.138976 12.963567 16.088310 11.279651 11.478785 10.531589 10.718934 17.002271 15.443239 15.860749 15.469412 16.787148 15.205318 8.715771 8.943660 7.112792 6.808512 4.505767 4.339444 0.000000 5.581929 1.041316 1.561442 11.915019 10.562208 13.189663 9.366743 7.996513 13.443507 13.386555 6.852791 4.383465 3.235386 4.635983 2.434539 1.944101 3.845684 2.268048 3.699197 4.728664 4.379554 6.029666 5.761638 6.468663 11.999445 12.050266 10.597438 10.552967 14.050972 9.510958 9.560386 7.995971 8.036662 14.461123 12.756367 13.464733 13.365820 14.407450 12.695535 6.998002 7.047350 3.619512 5.707107 4.557613 4.735738 4.074747 0.000000 8.313625 7.353979 5.714418 12.847429 12.094777 14.378347 10.580459 9.988302 14.791879 15.127484 8.511245 7.147196 7.424105 5.966492 5.256348 6.612528 4.915798 4.731742 3.447134 2.174440 3.920208 1.095530 3.441990 2.179783 12.749926 12.473388 12.301819 12.604177 14.832107 10.506659 10.137273 10.613590 10.217647 15.894125 14.545515 14.400145 14.986187 16.213796 14.897717 8.416103 7.898510 8.451939 6.074659 4.091381 2.498424 5.014169 6.873811 0.000000 9.965670 7.339243 4.905937 15.319088 14.385799 16.831639 12.882733 12.035497 17.405378 17.246570 10.526569 8.602765 8.388250 7.644978 5.929201 7.152614 6.276478 4.674499 3.447614 3.924137 2.173496 3.441693 1.095367 2.181155 15.085446 15.214272 14.712100 14.599919 17.393826 12.645596 12.771754 12.307141 12.408162 18.502375 17.037801 17.240987 16.963554 18.349801 16.871923 10.208645 10.329546 9.306337 8.088626 5.631279 5.018082 2.518653 6.455544 4.348299 0.000000 10.028493 8.275993 6.090141 14.818271 14.042773 16.363644 12.505912 11.858151 16.893057 16.984383 10.335665 8.748947 8.834124 7.583797 6.397702 7.783402 6.334289 5.430518 3.935096 3.442603 3.440361 2.180134 2.182182 1.095714 14.611864 14.538795 14.341418 14.437972 16.821241 12.303943 12.186156 12.339335 12.191352 17.998315 16.633701 16.582617 16.741127 18.085939 16.730341 10.078770 9.890286 9.849719 7.787431 5.468396 4.343156 4.353973 7.551582 2.511784 2.514090 0.000000 0.5896087 0.0545049 0.0509498 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= 266 266 267 267 267 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 13392 LenP2D= 41073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.58422548398 -1039.76829740695 -0.184071922969 -1039.97180629519 -0.203508888241 -1036.76976318512 3.202043110065 -1039.65427537251 -2.884512187383 -1040.06681193580 -0.412536563295 -1040.08952833127 -0.022716395467 -1040.09309418774 -0.003565856476 -1040.09343388515 -0.000339697402 -1040.09344019682 -0.000006311673 -1040.09349358843 -0.000053391610 -1040.09349837540 -0.000004786973 -1040.09349652930 0.000001846100 -1040.09349961517 -0.000003085869 -1040.09349968036 -0.000000065188 -1040.09349968521 -0.000000004854 -1040.09349968538 -0.000000000166 -1040.09349968539 -0.000000000015 -1040.09349968544 -0.000000000052 -1040.09349969 19 1.036515281646e+03 -6.130878941291e+03 2.200060129974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80339033e-01 -1.84789822e+00 4.78382623e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001577274 0.013299625 -0.031520065 -0.001156732 0.005210903 -0.028981194 0.026809661 0.042986526 0.012797001 0.000034218 0.000460119 0.003908439 -0.002496423 -0.001327941 0.001810360 0.009863023 0.003968227 -0.007883623 -0.002702330 0.002188564 -0.002665677 0.001310240 0.004274007 -0.000592765 -0.007170199 -0.007138816 -0.001352697 -0.004221816 0.001092974 0.003473560 -0.022604344 -0.008597215 0.009022296 -0.000090081 0.000273141 0.004709393 -0.002819403 0.006470316 -0.018182552 0.008688486 -0.005812226 0.024010281 -0.009337576 -0.010346813 0.009279923 -0.015102178 0.001965533 0.009504619 -0.004040859 -0.000222880 0.004376888 0.016617695 -0.021776449 -0.002360209 -0.031030158 0.037492404 0.003716921 -0.013886372 -0.028996775 -0.009119435 0.033555223 -0.008804425 0.003331245 -0.008045251 -0.011573015 -0.003752152 0.013017715 0.001922449 0.002460279 0.003795894 -0.013064707 -0.002108499 -0.001176116 0.004573300 0.007293496 0.003438627 -0.007104723 0.002386235 0.000685054 -0.003358200 -0.007062591 -0.002559782 0.006923635 -0.002975565 -0.003628634 -0.004475753 0.005041518 -0.001175961 0.003113596 0.007837872 0.003099543 -0.007382742 0.003098266 -0.002882114 0.006115945 -0.000617750 0.002198200 -0.003992550 -0.004961857 -0.005555391 -0.003108568 -0.004104441 0.003356129 0.004067142 -0.003386658 0.005024856 -0.005775531 0.000290867 -0.001888451 0.005296243 0.005516003 -0.006350343 -0.000874304 -0.003189419 0.003677637 0.003712897 -0.004327211 -0.001908669 0.001776485 0.009647025 0.006148421 -0.005065089 0.003349654 -0.001508322 0.001075696 -0.003956027 -0.005356092 0.000295747 0.002133399 0.003616943 -0.001396536 0.003940410 -0.006122588 0.006654840 0.000706243 -0.002358612 0.008257317 0.001487219 0.018316763 -0.000940022 -0.000237895 -0.003378293 -0.005245243 -0.001711454 0.006254470 -0.000990047 0.000800040 0.002621568 -0.006097061 -0.000879716 0.042986526 0.010116496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.14628314532 -1040.14634109040 -0.000057945085 -1040.14651668558 -0.000175595174 -1040.14651624606 0.000000439514 -1040.14651651188 -0.000000265819 -1040.14652046609 -0.000003954206 -1040.14652084969 -0.000000383598 -1040.14652085836 -0.000000008670 -1040.14652085845 -0.000000000094 -1040.14652085850 -0.000000000055 -1040.14652086 10 1.034806980117e+03 -6.033320882980e+03 2.152315625074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 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. (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 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 -18.802667 -18.770110 -18.762109 -9.995715 -9.981508 -9.978194 -9.962281 -9.929109 -9.926142 -9.923557 -9.922879 -9.921949 -9.920278 -9.918619 -9.917868 -9.914681 -9.903087 -9.903075 -9.901761 -9.901691 -9.892727 -9.890438 -9.880013 -9.880001 -0.979542 -0.971331 -0.938070 -0.791972 -0.783882 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0.21604 0.19874 1.17423 0.81394 0.73932 0.47334 0.89411 0.87614 0.87425 -0.06743 0.06915 0.01799 1.17449 0.81385 0.77449 0.34101 0.92575 0.79443 0.79674 -0.01335 0.10159 0.11568 1.17440 0.81389 0.75191 0.58893 0.92943 0.82594 0.84874 0.05616 0.19254 0.15900 1.17458 0.81368 0.78416 0.39891 0.92177 0.80706 0.75028 0.02129 0.08267 0.14696 1.17435 0.81387 0.75458 0.44695 0.88234 0.90676 0.81734 -0.04879 -0.18331 0.12933 1.17440 0.81397 0.75386 0.56172 0.89367 0.90929 0.80435 0.21534 0.03649 0.22424 1.17441 0.81400 0.75579 0.56133 0.86025 0.95362 0.78861 0.09247 0.19304 0.16589 1.17441 0.81414 0.75482 0.52582 0.87093 0.93722 0.79783 0.03428 0.15741 0.16938 1.17441 0.81414 0.75514 0.53185 0.89199 0.91014 0.80347 0.17470 -0.03630 0.21002 1.17444 0.81414 0.75789 0.53696 0.87802 0.92258 0.79451 0.10468 0.04897 0.19797 0.51423 0.29347 0.51426 0.29261 0.51502 0.27675 0.51499 0.27769 0.51765 0.28407 0.51330 0.29784 0.51336 0.29630 0.51144 0.27123 0.51149 0.27055 0.51113 0.27666 0.51170 0.27504 0.51146 0.27698 0.51145 0.27689 0.51114 0.27647 0.51166 0.27604 0.51455 0.27408 0.51458 0.27406 0.50635 0.21392 0.51612 0.23179 0.51532 0.21955 0.51577 0.21235 0.51177 0.22043 0.43668 0.18143 0.51550 0.25234 0.51529 0.25148 0.51541 0.25108 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 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250522 -0.399748 -0.334521 -0.391659 -0.398417 -0.032246 -0.364597 -0.407157 -0.715102 -0.714516 -0.319311 0.397862 -0.539436 -0.389767 0.134976 0.175327 -0.340931 0.098634 0.306576 -0.387335 -0.359414 -0.236249 -0.229566 -0.230161 0.192291 0.193130 0.208223 0.207326 0.198282 0.188860 0.190345 0.217325 0.217962 0.212205 0.213254 0.211564 0.211657 0.212394 0.212304 0.211371 0.211361 0.279721 0.252090 0.265125 0.271884 0.267801 0.381896 0.232169 0.233229 0.233507 0.00000 -1.09187499e+00 -1.74438847e+00 1.54145443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7753 -4.4338 3.9180 6.5354 -130.3386 -144.6260 -150.7840 -11.0695 13.2185 3.4219 11.5776 -2.7097 -8.8678 -11.0695 13.2185 3.4219 115.7544 1.8794 65.4646 50.9569 -58.5459 125.2914 23.6462 1.5924 37.0997 3.4074 -24017.8633 -1487.7030 -1092.2754 -298.0569 618.5085 -200.7364 383.9400 -45.2794 410.0216 -4367.5503 -4419.5073 -459.4427 66.4986 83.3369 -70.3761 0 -1040.1465209 8.341E-9 2.1E-5 8.6076451,-2.0146314,-6.5930137,-8.22993,9.8276612,2.5440639 C01 [X(C21H26O3)] -1.091875 -1.7443885 1.5414544 @ 0.000041416 0.000033021 0.000007617 0.000075978 -0.000029143 0.000045813 0.000038142 -0.000005060 0.000000029 0.000012292 -0.000000551 -0.000003736 -0.000004904 -0.000000570 -0.000000097 -0.000011815 0.000010275 0.000005494 0.000015826 -0.000002822 0.000011159 0.000006142 0.000012664 -0.000000412 -0.000001682 0.000000937 -0.000002059 0.000002378 -0.000006416 0.000000267 -0.000023406 -0.000015370 0.000020337 -0.000034768 -0.000041587 -0.000043087 0.000034897 -0.000008087 0.000007382 -0.000013923 0.000008994 0.000008387 0.000072814 -0.000009027 0.000063929 -0.000043956 0.000049694 -0.000043454 0.000001729 0.000014593 -0.000015586 -0.000038860 0.000004926 0.000017904 -0.000029632 0.000010003 -0.000068531 0.000010972 -0.000004661 0.000022340 0.000016741 -0.000020199 0.000028109 0.000005748 0.000005212 -0.000012696 -0.000014566 0.000000692 0.000005979 0.000010552 0.000001103 0.000008401 -0.000006449 -0.000002035 -0.000002319 0.000001601 0.000002646 0.000000251 0.000007598 0.000000375 -0.000001363 -0.000005571 -0.000001957 0.000001567 -0.000004300 0.000003833 -0.000001086 0.000001159 0.000001872 -0.000010241 -0.000006121 -0.000002292 0.000004475 0.000009773 0.000001308 -0.000004977 -0.000005764 -0.000006044 -0.000003012 0.000001704 -0.000002088 0.000002638 -0.000003591 -0.000000266 -0.000004669 0.000000817 -0.000000483 -0.000001540 -0.000003026 -0.000000483 -0.000003476 0.000001342 0.000001919 -0.000003621 0.000004351 -0.000000829 -0.000006418 -0.000006195 0.000000457 -0.000002531 0.000013998 0.000002173 -0.000008214 -0.000001319 0.000006539 -0.000005184 0.000010816 0.000004795 0.000004726 -0.000009443 -0.000004039 -0.000002570 0.000007712 -0.000012047 -0.000004009 -0.000007346 0.000008333 -0.000004542 -0.000123766 -0.000014975 -0.000015614 -0.000006694 0.000000104 0.000010023 0.000005114 0.000002968 -0.000006735 -0.000004515 0.000001596 0.000004952 300.2228999999998 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000118393 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26971.inp" -scrdir="/scratch/" chk=000118393-Freq.chk nprocshared=8 mem=21GB #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 000118393 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000064 0.077679 0.024310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.973397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.0517637526 292 680 292 88 88 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756086 0.000000 6.402143 2.511596 0.000000 6.342351 11.093369 12.607520 0.000000 4.987792 9.700341 11.352924 1.546705 0.000000 7.616659 12.322262 13.969996 1.556828 2.629123 0.000000 3.818273 8.571511 10.037251 2.571067 1.546247 3.992006 0.000000 2.417523 7.149853 8.792031 3.951252 2.570959 5.199556 1.546210 0.000000 7.932587 12.535119 14.306020 2.578552 3.176059 1.548297 4.593750 5.580845 0.000000 7.920692 12.496170 14.242940 2.578612 3.183287 1.548312 4.585362 5.579317 2.550623 0.000000 1.480850 6.107697 7.485582 5.123176 3.932029 6.512981 2.552181 1.529228 6.970207 6.949270 0.000000 1.392932 3.680601 5.062057 7.573880 6.293137 8.913004 5.008566 3.733343 9.263835 9.241928 2.473402 0.000000 2.368665 2.388962 4.225045 8.709921 7.334350 9.961553 6.183557 4.772867 10.215092 10.194251 3.735581 1.409477 0.000000 2.491369 4.217225 4.863438 7.914819 6.822568 9.365157 5.373799 4.403545 9.835997 9.799635 2.904537 1.430366 2.468408 0.000000 4.243126 2.462549 2.394750 10.284204 9.086541 11.684174 7.716948 6.554641 12.063305 12.034417 5.172363 2.852516 2.485472 2.473859 0.000000 3.673911 1.372679 2.816747 9.990482 8.661134 11.289519 7.434788 6.090601 11.571782 11.541543 4.913034 2.441439 1.409274 2.845652 1.453774 0.000000 3.740452 3.731080 3.708790 9.295634 8.221504 10.757010 6.765581 5.793752 11.225375 11.187295 4.302866 2.438371 2.829526 1.399385 1.427244 2.463205 0.000000 5.706279 2.869406 1.303103 11.716956 10.542237 13.132178 9.155164 8.017489 13.516184 13.486414 6.619498 4.317188 3.807331 3.833477 1.465615 2.510790 2.551949 0.000000 6.694625 4.358040 2.392909 12.354570 11.301800 13.829592 9.839526 8.861133 14.267243 14.275848 7.382689 5.314972 5.083247 4.485221 2.605924 3.904317 3.089757 1.497575 0.000000 6.758102 5.223133 3.614655 12.017370 11.067807 13.521293 9.573539 8.736881 13.926662 14.110389 7.240775 5.458287 5.501050 4.437895 3.177082 4.540453 3.166659 2.561663 1.421336 0.000000 7.928795 5.209938 2.860721 13.567789 12.532166 15.048206 11.064794 10.100083 15.549492 15.436434 8.619028 6.545853 6.239603 5.720186 3.792430 4.984153 4.326247 2.501669 1.420867 2.451092 0.000000 8.011803 6.595057 4.770970 12.923996 12.082817 14.452752 10.563723 9.856735 14.896543 15.102627 8.350648 6.754372 6.890209 5.622895 4.562437 5.945786 4.414626 3.846617 2.456593 1.412076 2.824943 0.000000 9.013269 6.584614 4.231824 14.365200 13.426150 15.878738 11.920863 11.073311 16.413563 16.336176 9.560585 7.652802 7.488290 6.672702 5.006380 6.288200 5.300483 3.806540 2.456796 2.828773 1.409327 2.448395 0.000000 9.052399 7.183051 5.024167 14.066133 13.219973 15.600725 11.692608 10.964973 16.109250 16.180632 9.442483 7.745542 7.771709 6.633175 5.321279 6.696852 5.338970 4.334982 2.839384 2.450267 2.447518 1.414100 1.415807 0.000000 6.508376 11.224414 12.611405 1.110640 2.173090 2.181115 2.775998 4.220028 3.521808 2.801966 5.211654 7.659753 8.853034 7.872896 10.280054 10.080160 9.224438 11.686768 12.264246 11.949528 13.413024 12.807352 14.169699 13.887259 0.000000 6.525194 11.261662 12.666500 1.110652 2.173084 2.181555 2.790701 4.228529 2.808553 3.521625 5.236451 7.684092 8.876629 7.908549 10.308569 10.110609 9.260455 11.715369 12.260735 11.800964 13.506970 12.639625 14.234218 13.830843 1.777249 0.000000 5.091234 9.696353 11.465465 2.188847 1.108173 2.887508 2.174673 2.788085 2.848011 3.570565 4.217147 6.430966 7.368090 7.085821 9.245442 8.724086 8.473274 10.702931 11.514425 11.258559 12.797244 12.310460 13.722194 13.499359 3.095300 2.528824 0.000000 5.083509 9.665140 11.420480 2.188952 1.108208 2.874570 2.173014 2.788517 3.536835 2.843377 4.203977 6.417525 7.352528 7.065156 9.230865 8.702955 8.453258 10.689207 11.537689 11.434736 12.717856 12.504256 13.676277 13.579024 2.540383 3.095558 1.776777 0.000000 8.473318 13.214283 14.758300 2.151710 3.536762 1.111216 4.722663 6.065618 2.158386 2.158142 7.274659 9.721755 10.836768 10.055523 12.434729 12.131962 11.430147 13.864998 14.478756 14.104322 15.683529 14.961849 16.446761 16.107745 2.447748 2.443278 3.866031 3.860741 0.000000 4.131178 8.776429 10.081648 2.794758 2.178727 4.257111 1.110402 2.187119 5.167223 4.691938 2.780964 5.181566 6.422178 5.360178 7.754147 7.594178 6.713504 9.158428 9.769200 9.533111 10.916558 10.465338 11.727041 11.520407 2.537990 3.117876 3.089688 2.523931 4.846458 0.000000 4.140876 8.811368 10.131689 2.793882 2.180152 4.266840 1.110310 2.187322 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3.439536 11.200425 10.941425 10.381158 10.673912 13.281182 8.818791 8.458530 8.501946 8.099015 14.129264 12.652345 12.725524 13.273940 14.427044 12.987292 6.531083 5.985591 5.975977 4.230237 2.316294 0.000000 8.154983 4.986483 2.583761 13.962851 12.866630 15.410989 11.439756 10.395858 15.925525 15.700480 8.959034 6.777773 6.302988 6.114184 4.008887 4.988286 4.760181 2.671388 2.168794 3.435413 1.094673 3.919152 2.184705 3.446051 13.798991 13.981371 13.138976 12.963567 16.088310 11.279651 11.478785 10.531589 10.718934 17.002272 15.443240 15.860749 15.469412 16.787148 15.205318 8.715771 8.943660 7.112792 6.808512 4.505767 4.339445 0.000000 5.581930 1.041317 1.561442 11.915020 10.562209 13.189663 9.366743 7.996513 13.443507 13.386555 6.852792 4.383465 3.235386 4.635983 2.434539 1.944101 3.845684 2.268048 3.699196 4.728664 4.379553 6.029665 5.761638 6.468662 11.999445 12.050266 10.597438 10.552967 14.050972 9.510958 9.560386 7.995972 8.036662 14.461123 12.756368 13.464733 13.365820 14.407450 12.695535 6.998002 7.047349 3.619512 5.707107 4.557613 4.735737 4.074747 0.000000 8.313625 7.353980 5.714418 12.847429 12.094777 14.378347 10.580459 9.988302 14.791879 15.127484 8.511245 7.147197 7.424105 5.966492 5.256347 6.612528 4.915798 4.731742 3.447134 2.174440 3.920207 1.095530 3.441990 2.179783 12.749926 12.473388 12.301819 12.604177 14.832106 10.506659 10.137274 10.613590 10.217647 15.894126 14.545516 14.400144 14.986187 16.213796 14.897717 8.416103 7.898510 8.451939 6.074660 4.091381 2.498425 5.014170 6.873811 0.000000 9.965670 7.339243 4.905937 15.319088 14.385799 16.831639 12.882733 12.035497 17.405378 17.246570 10.526569 8.602765 8.388250 7.644978 5.929200 7.152614 6.276477 4.674499 3.447614 3.924136 2.173496 3.441692 1.095367 2.181154 15.085446 15.214272 14.712100 14.599919 17.393826 12.645596 12.771754 12.307141 12.408161 18.502376 17.037801 17.240986 16.963554 18.349801 16.871923 10.208645 10.329546 9.306337 8.088626 5.631279 5.018082 2.518653 6.455543 4.348298 0.000000 10.028493 8.275993 6.090141 14.818271 14.042773 16.363644 12.505912 11.858151 16.893056 16.984383 10.335665 8.748947 8.834123 7.583796 6.397701 7.783401 6.334289 5.430517 3.935096 3.442603 3.440361 2.180134 2.182182 1.095713 14.611863 14.538795 14.341418 14.437971 16.821240 12.303943 12.186156 12.339335 12.191351 17.998315 16.633701 16.582616 16.741126 18.085938 16.730341 10.078770 9.890285 9.849719 7.787431 5.468396 4.343156 4.353974 7.551581 2.511784 2.514090 0.000000 C21H26O3 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 0 300.2228999999998 AuxInfo=1/0/N:9,10,24,7,5,22,23,8,4,20,21,14,17,11,13,6,19,12,15,16,18,2,3,1/E:(1,2)(6,7)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:50OOO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s6;s6;s1s8;s1;s12;s12;;s2s13s15;s14s15;s3s15;s18;s19;s19;s20;s21;s22s23;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s17;s20;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5896086 0.0545049 0.0509498 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= 19306 NPrTT= 97602 LenC2= 13392 LenP2D= 41073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.67946860643 -1039.84450370067 -0.165035094247 -1040.00286785042 -0.158364149752 -1036.34706569085 3.655802159574 -1039.70834796621 -3.361282275361 -1040.12513996024 -0.416791994031 -1040.14167774541 -0.016537785165 -1040.14562280630 -0.003945060891 -1040.14627175685 -0.000648950554 -1040.14628207939 -0.000010322535 -1040.14628842484 -0.000006345452 -1040.14649761364 -0.000209188805 -1040.14649789402 -0.000000280378 -1040.14649790183 -0.000000007813 -1040.14649817928 -0.000000277446 -1040.14649819114 -0.000000011858 -1040.14649819237 -0.000000001232 -1040.14649819252 -0.000000000149 -1040.14649819249 0.000000000031 -1040.14649819 19 1.034807113249e+03 -6.033321100627e+03 2.152315725432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 2818572288 MDV= 1903293240 LenX= 1903293240 LenY= 1903207535 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591570. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 8.65D+02 1.95D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.42D+02 3.09D+00. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.04D-01 6.17D-02. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 4.76D-04 1.80D-03. 87 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.24D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 4.93D-12 3.20D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.45D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 696 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.927 -25.458 241.655 16.712 4.831 151.524 630.211 -5.518 499.343 47.016 13.019 260.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3504.600S 2017-08-28T17:03:48.000+02:00 -18.80267 -18.77011 -18.76211 -9.99571 -9.98149 -9.97819 -9.96229 -9.92910 -9.92614 -9.92355 -9.92288 -9.92195 -9.92028 -9.91862 -9.91787 -9.91468 -9.90310 -9.90307 -9.90177 -9.90169 -9.89273 -9.89043 -9.88001 -9.87999 -0.97954 -0.97133 -0.93807 -0.79198 -0.78388 -0.74321 -0.72621 -0.71024 -0.69286 -0.68767 -0.68164 -0.66893 -0.62027 -0.61089 -0.59158 -0.57103 -0.56904 -0.55820 -0.54205 -0.53006 -0.52226 -0.48934 -0.48584 -0.47739 -0.45864 -0.44804 -0.44097 -0.42876 -0.41710 -0.41471 -0.40872 -0.40159 -0.39717 -0.38679 -0.38604 -0.38029 -0.37968 -0.37375 -0.36948 -0.36594 -0.35350 -0.34984 -0.34242 -0.34172 -0.33052 -0.32501 -0.32106 -0.31570 -0.31401 -0.31117 -0.30671 -0.30213 -0.29890 -0.28902 -0.28713 -0.27643 -0.27512 -0.27322 -0.26522 -0.24099 -0.23962 -0.21551 -0.20916 -0.20245 -0.10417 -0.05341 -0.04869 -0.03366 0.00589 0.04107 0.07201 0.07489 0.08113 0.08360 0.08970 0.09711 0.10565 0.10599 0.10882 0.11033 0.12059 0.12424 0.13156 0.13259 0.13371 0.13536 0.14612 0.14751 0.15095 0.15314 0.15593 0.15792 0.15980 0.16954 0.17126 0.17450 0.18097 0.18675 0.19129 0.19511 0.19587 0.19738 0.20252 0.20457 0.21284 0.21519 0.21914 0.22297 0.22907 0.23402 0.23735 0.24391 0.24680 0.24992 0.26245 0.26416 0.26906 0.27404 0.27886 0.28216 0.28678 0.28855 0.29240 0.29579 0.29973 0.31402 0.31850 0.32423 0.32784 0.32960 0.33472 0.33961 0.34401 0.34963 0.35244 0.35647 0.35896 0.36208 0.36822 0.37407 0.37516 0.38002 0.38376 0.38612 0.39167 0.39624 0.40072 0.40866 0.41125 0.41683 0.42191 0.43018 0.43455 0.43804 0.44460 0.44889 0.45668 0.46317 0.46758 0.47311 0.48208 0.48891 0.49013 0.50170 0.50306 0.51199 0.51927 0.52934 0.53896 0.54319 0.55323 0.55622 0.57905 0.59604 0.59992 0.60961 0.62186 0.62342 0.63185 0.64918 0.65582 0.66881 0.70378 0.72584 0.72978 0.74220 0.77638 0.78464 0.80540 0.82218 0.83722 0.85294 0.86234 0.88392 0.90096 0.91171 0.92068 0.92562 0.93270 0.93441 0.95067 0.95175 0.96157 0.97700 0.99232 0.99785 1.00577 1.01443 1.02197 1.03162 1.03581 1.04298 1.05352 1.06543 1.07053 1.08010 1.08120 1.08769 1.09479 1.11556 1.12951 1.13766 1.14349 1.15172 1.16269 1.17193 1.18910 1.20570 1.21073 1.21361 1.24389 1.25155 1.26471 1.29160 1.32478 1.33177 1.36203 1.38391 1.45463 1.48040 1.50677 1.65965 1.75094 1.81532 22.24823 22.40842 22.47346 22.50098 22.52642 22.54055 22.54330 22.56312 22.57420 22.59275 22.63014 22.63489 22.64665 22.66471 22.66528 22.67671 22.68535 22.70438 22.71637 22.76484 22.77582 41.54159 41.54324 41.56704 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 O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250585 -0.399748 -0.334500 -0.391594 -0.398455 -0.031926 -0.364642 -0.407206 -0.715212 -0.714549 -0.319392 0.398317 -0.539352 -0.389996 0.135113 0.175215 -0.341004 0.098543 0.306719 -0.387273 -0.359548 -0.236315 -0.229596 -0.230163 0.192274 0.193116 0.208213 0.207316 0.198211 0.188878 0.190368 0.217355 0.217990 0.212193 0.213253 0.211560 0.211637 0.212370 0.212277 0.211377 0.211361 0.279714 0.252059 0.265101 0.271845 0.267845 0.381892 0.232192 0.233245 0.233506 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 C C C C C C C C C C C C C C C C C C C C C -0.250585 -0.017856 -0.334500 -0.006205 0.017075 0.166285 0.014605 0.028139 -0.078206 -0.078266 0.103346 0.398317 -0.259638 -0.137936 0.135113 0.175215 -0.075903 0.098543 0.306719 -0.115428 -0.091703 -0.004123 0.003649 0.003343 0.00000 -1.10734071e+00 -2.30942182e+00 2.28092327e-01 3.87927119e+02 -2.54579879e+01 2.41654958e+02 1.67118951e+01 4.83140327e+00 1.51524150e+02 -4.3371 -1.4824 -0.0012 0.0009 0.0015 5.5304 8.9569 18.8499 26.3652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7249 18.4720 26.1364 41.7780 53.0504 59.5937 75.3268 84.8044 99.6097 109.0268 129.5686 140.8521 151.9845 155.3524 191.3981 208.9303 221.3848 235.4489 237.3152 257.7211 270.4938 300.7909 308.7177 354.8646 366.2618 391.3930 405.0474 416.0968 433.1324 449.7195 461.2012 518.8441 535.9719 556.0134 583.6927 613.8723 625.0240 631.9099 672.9920 693.8643 705.2619 730.2254 734.8584 744.2614 762.6713 787.0908 787.2662 804.9281 835.9163 860.0880 869.8660 881.3565 909.3577 929.0658 936.9558 939.3431 948.0028 957.0833 961.3116 963.0223 977.6758 986.0694 989.2352 990.5566 1002.3855 1027.4214 1036.2411 1045.1436 1063.8729 1084.2954 1088.8281 1121.1514 1134.5328 1145.9746 1159.7495 1174.8744 1180.5116 1183.2337 1191.4389 1191.7550 1231.1516 1233.7195 1240.0606 1277.5554 1280.3349 1287.9417 1289.4204 1296.3336 1305.6522 1317.2539 1322.7446 1334.9072 1348.8658 1353.6233 1364.2886 1376.1884 1376.7453 1380.9537 1394.5014 1401.6483 1415.4973 1435.2262 1456.8746 1464.6106 1466.7575 1468.8250 1476.6601 1477.0477 1479.8967 1483.7677 1486.8826 1489.3748 1491.0263 1530.2234 1566.3881 1585.1293 1608.7748 1644.3233 2695.4680 2944.4086 2952.7380 2956.8134 2963.0941 2968.7952 2973.0957 2976.7890 2994.7956 2996.2421 3001.8204 3014.7453 3040.3900 3063.3886 3063.6719 3066.0875 3068.1012 3071.1238 3129.1947 3139.1717 3149.9394 3154.0179 3161.1367 3171.3022 3176.6032 3188.6161 3.2581 4.0691 4.5195 3.7075 4.4690 4.3299 3.7813 1.7763 3.7260 3.8691 3.2567 2.2538 2.7327 4.3058 4.5936 4.0136 1.1417 1.1927 3.8755 5.6338 4.9084 5.8057 3.9695 2.0074 2.4606 5.1667 2.8524 4.1360 4.2824 4.7384 3.1482 5.8927 4.2648 2.8071 5.6733 6.4477 5.7940 5.4963 3.4554 4.9821 1.7495 1.0841 6.8782 2.8268 1.1464 1.6670 3.0007 2.2564 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