Gaussian 09 GINC-KIMIK2066 CBGUSER 000103842 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2567999999998 0 1 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27761.inp" -scrdir="/scratch/" chk=000103842.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 000103842 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R52 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 6 4 5 7 9 11 25 10 12 26 27 8 13 8 14 28 15 16 17 18 29 30 31 32 33 34 35 36 37 38 39 40 19 41 20 42 21 43 22 44 23 45 23 46 24 47 24 48 49 50 1.5336 1.3758 1.3746 1.4935 1.3951 1.3949 1.4915 1.5499 1.0956 1.5331 1.5482 1.098 1.083 1.3946 1.4934 1.3948 1.4933 1.0875 1.395 1.3948 1.3745 1.3746 1.0961 1.0952 1.0965 1.0954 1.0965 1.0957 1.0961 1.0945 1.095 1.094 1.0947 1.0961 1.3949 1.0865 1.3948 1.0852 1.3949 1.0827 1.3948 1.0853 1.3946 1.0862 1.3949 1.0861 1.3948 1.0862 1.395 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 5 1 1 1 9 9 11 2 2 2 10 10 12 1 1 2 1 1 8 2 2 8 6 6 7 3 3 15 4 4 17 3 3 3 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 9 9 19 9 9 20 10 10 21 10 10 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 5 6 6 5 7 7 9 11 25 11 25 25 10 12 26 12 26 26 2 27 27 8 13 13 8 14 14 7 28 28 15 16 16 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 23 46 46 24 47 47 24 48 48 20 49 49 22 50 50 117.5664 119.5214 122.9122 119.0457 120.9636 119.9907 113.1945 109.3735 110.605 115.575 104.6566 102.7728 112.9067 113.4042 107.3389 112.5803 107.0556 102.6746 118.5225 120.4794 120.9975 118.5635 122.3867 119.0498 120.0086 120.9406 119.0508 120.0024 120.0128 119.9847 119.9908 120.0155 119.9936 118.4947 118.5043 123.001 110.8094 113.0877 110.2511 107.9462 107.6439 106.8745 112.3517 110.0419 111.4507 106.3674 108.7073 107.6903 111.3961 111.0054 110.9413 106.6221 106.512 110.1857 111.3611 110.8276 111.3439 109.9781 106.3374 106.8015 119.9998 120.8997 119.1004 120.0001 122.1985 117.7991 118.505 123.9331 117.5457 118.4951 121.9501 119.5547 120.0033 119.9989 119.9978 120.0022 120.0279 119.9696 119.9934 120.0273 119.9784 119.9999 120.0032 119.9968 120.0009 120.0048 119.9943 120.0056 119.9956 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 2 2 12 12 26 26 2 2 2 10 10 10 26 26 26 1 1 13 13 1 1 1 8 8 8 2 2 14 14 2 2 2 8 8 8 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 9 9 41 41 9 9 42 42 10 10 43 43 10 10 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 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 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 24 24 24 24 9 11 25 9 11 25 2 27 2 27 8 13 8 13 10 12 26 10 12 26 1 27 1 27 8 14 8 14 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 7 28 7 28 35 36 37 35 36 37 6 28 6 28 38 39 40 38 39 40 19 41 19 41 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 24 47 24 47 24 48 24 48 20 49 20 49 19 49 19 49 22 50 22 50 21 50 21 50 61.401 -69.0286 178.478 -118.618 110.9524 -1.5411 179.9894 -0.2794 0.0091 179.7403 -179.9907 0.007 -0.0108 179.9869 -93.2986 36.2784 148.9592 86.6985 -143.7245 -31.0437 179.9844 0.2547 -0.0127 -179.7424 -179.9788 -0.0144 0.0183 179.9827 82.7801 -97.2406 -149.9795 29.9998 -37.7381 142.2412 -178.9822 59.6631 -59.9152 51.8844 -69.4703 170.9513 -61.4513 177.1939 57.6156 40.0236 -140.0096 -89.9731 89.9936 157.9319 -22.1014 -73.6128 168.0717 48.6741 56.1293 -62.1862 178.4162 170.9076 52.5921 -66.8056 0.016 179.9705 -179.9818 -0.0273 -178.6725 62.6715 -60.1968 1.3252 -117.3308 119.8009 -0.02 -179.9745 -179.9851 0.0605 -56.0162 66.7558 -174.5135 123.9485 -113.2795 5.4512 179.9907 -0.0744 0.0114 179.9463 -179.9821 0.5847 -0.0028 -179.436 179.992 1.4978 0.0269 -178.4674 -179.9882 -0.1068 -0.023 179.8584 -0.0111 179.9562 -179.9472 0.0201 -0.006 -179.8461 179.4517 -0.3883 -0.0187 -179.6658 178.5722 -1.0748 0.0111 179.9524 -179.8732 0.0681 0.0023 179.9494 -179.965 -0.0179 0.0063 -179.9408 179.8465 -0.1006 0.0079 -179.8969 179.6552 -0.2497 -0.0041 179.9008 -179.9454 -0.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 300 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= 17213 LenP2D= 53782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.99D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00218 0.00249 0.00377 0.00444 0.00583 0.00767 0.00859 0.01549 0.01582 0.01619 0.01638 0.01689 0.01869 0.02128 0.02147 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02161 0.02185 0.02191 0.02212 0.02246 0.02281 0.02306 0.02323 0.02361 0.02398 0.04240 0.04388 0.05322 0.05332 0.05355 0.05400 0.05568 0.05594 0.06440 0.06500 0.07078 0.07172 0.07206 0.07228 0.15324 0.15612 0.15869 0.15952 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16028 0.16041 0.16051 0.16085 0.16138 0.16147 0.17528 0.18202 0.19156 0.19380 0.21996 0.21997 0.22004 0.22020 0.22542 0.23293 0.23473 0.23848 0.24137 0.24527 0.24966 0.25014 0.25387 0.25766 0.27591 0.27932 0.28368 0.29542 0.30555 0.33084 0.33202 0.33400 0.33926 0.34012 0.34080 0.34095 0.34115 0.34124 0.34169 0.34211 0.34236 0.34264 0.34285 0.34343 0.34376 0.34482 0.35086 0.35104 0.35223 0.35254 0.35262 0.35266 0.35276 0.35280 0.35331 0.35423 0.35604 0.35676 0.35849 0.42196 0.42475 0.42606 0.42699 0.43357 0.44170 0.45035 0.45913 0.46432 0.46487 0.46493 0.46594 0.46869 0.47255 0.48780 0.49249 0.49775 0.53220 RFO step: Lambda=-4.02550640D-08. 1 2 3 0.00144576 0.00000120 0.00000000 0.00000082 0.00000006 0.00000006 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 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 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 2.91026 2.67598 2.69048 2.90179 2.67035 2.70177 2.90563 2.93194 2.09383 2.91109 2.93470 2.09662 2.06972 2.67883 2.87549 2.67256 2.87109 2.07477 2.68677 2.67732 2.68107 2.68001 2.08959 2.08858 2.08711 2.08741 2.08737 2.08898 2.08523 2.09248 2.09098 2.08965 2.09365 2.08495 2.66504 2.07399 2.67555 2.06941 2.66961 2.07176 2.67117 2.07518 2.67592 2.07152 2.66785 2.07167 2.67337 2.07167 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2.67729 2.68091 2.68004 2.08959 2.08858 2.08711 2.08741 2.08736 2.08898 2.08523 2.09244 2.09098 2.08960 2.09366 2.08496 2.66507 2.07397 2.67554 2.06941 2.66970 2.07174 2.67110 2.07516 2.67587 2.07151 2.66788 2.07166 2.67328 2.07166 2.67187 2.07154 2.07084 2.07103 2.08663 2.12126 2.07395 2.12309 2.09555 2.06441 1.95740 1.91327 1.87656 1.98952 1.85667 1.86372 1.96322 1.99065 1.87549 1.90530 1.86166 1.85988 2.14750 2.05575 2.07990 2.06186 2.13511 2.08622 2.06899 2.12647 2.08772 2.14964 2.06758 2.06597 2.07188 2.15087 2.06042 2.11589 2.09781 2.06814 1.94602 1.94058 1.92175 1.89518 1.88724 1.87067 1.94865 1.91716 1.93880 1.87106 1.89282 1.89325 1.93187 1.95453 1.95639 1.87441 1.87606 1.86632 1.94836 1.95025 1.93606 1.86362 1.88516 1.87677 2.11632 2.07792 2.08893 2.11095 2.09520 2.07703 2.10617 2.08439 2.09256 2.11221 2.08184 2.08913 2.09603 2.09270 2.09446 2.10069 2.08884 2.09365 2.10064 2.08990 2.09265 2.09451 2.09299 2.09568 2.08196 2.10028 2.10094 2.08471 2.09934 2.09913 0.77593 -1.45244 2.81101 -2.42203 1.63279 -0.38695 3.09303 -0.05808 0.00627 3.13835 -3.09431 0.04779 -0.00868 3.13341 -1.81710 0.36491 2.42233 1.30674 -2.79443 -0.73701 3.12410 -0.00784 -0.00005 -3.13200 -3.12790 0.01669 -0.00346 3.14112 1.11704 -2.02996 -2.97902 0.15716 -0.92996 2.20621 -3.08562 1.07984 -0.99079 0.98725 -1.13048 3.08207 -1.05774 3.10772 1.03708 0.76222 -2.43592 -1.46577 1.61927 2.81418 -0.38396 -1.17342 3.03652 0.94186 1.03904 -1.03421 -3.12887 3.04341 0.97017 -1.12449 0.00540 -3.13869 -3.13668 0.00241 -3.09764 1.09448 -1.00323 0.04447 -2.04660 2.13888 0.00077 -3.13832 3.13944 0.00034 -1.01159 1.07412 -3.11502 2.13302 -2.06445 0.02960 3.13502 -0.01362 -0.00144 3.13311 -3.13708 -0.00033 -0.00087 3.13588 3.08326 -0.07058 -0.00272 3.12663 -3.08388 0.05937 0.00270 -3.13724 0.00278 -3.13744 -3.13172 0.01124 0.00186 -3.14145 -3.13495 0.00493 0.00047 3.13986 -3.12882 0.01057 -0.00042 -3.13846 3.13951 0.00147 -0.00177 3.14075 3.13846 -0.00221 -0.00052 3.14015 -3.14039 0.00027 0.00185 3.13933 -3.13753 -0.00006 -0.00188 -3.13935 3.13616 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.007085 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328489e-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 R52 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 5 6 4 5 7 9 11 25 10 12 26 27 8 13 8 14 28 15 16 17 18 29 30 31 32 33 34 35 36 37 38 39 40 19 41 20 42 21 43 22 44 23 45 23 46 24 47 24 48 49 50 1.54 1.4161 1.4237 1.5356 1.4131 1.4297 1.5376 1.5515 1.108 1.5405 1.553 1.1095 1.0952 1.4176 1.5216 1.4143 1.5193 1.0979 1.4218 1.4168 1.4188 1.4182 1.1058 1.1052 1.1044 1.1046 1.1046 1.1054 1.1035 1.1073 1.1065 1.1058 1.1079 1.1033 1.4103 1.0975 1.4158 1.0951 1.4127 1.0963 1.4135 1.0981 1.416 1.0962 1.4118 1.0963 1.4147 1.0963 1.4139 1.0962 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 5 1 1 1 9 9 11 2 2 2 10 10 12 1 1 2 1 1 8 2 2 8 6 6 7 3 3 15 4 4 17 3 3 3 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 7 7 7 38 38 39 9 9 19 9 9 20 10 10 21 10 10 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 5 6 6 5 7 7 9 11 25 11 25 25 10 12 26 12 26 26 2 27 27 8 13 13 8 14 14 7 28 28 15 16 16 17 18 18 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 23 46 46 24 47 47 24 48 48 20 49 49 22 50 50 119.5559 121.5414 118.825 121.6443 120.0689 118.2791 112.1463 109.6223 107.5126 113.9943 106.3866 106.784 112.4686 114.0592 107.461 109.1777 106.6574 106.5677 123.0472 117.7861 119.1646 118.1354 122.3305 119.5341 118.5443 121.8403 119.6152 123.1671 118.4644 118.3683 118.7115 123.2394 118.0484 121.2289 120.2043 118.4903 111.4967 111.183 110.1055 108.5875 108.1348 107.1848 111.6498 109.8461 111.0813 107.2031 108.4499 108.4791 110.6885 111.9823 112.0973 107.3963 107.4928 106.9295 111.6259 111.7465 110.928 106.7733 108.0132 107.5355 121.2586 119.053 119.6872 120.9514 120.045 119.003 120.6775 119.4229 119.8957 121.0237 119.2797 119.6966 120.094 119.902 120.0039 120.3616 119.6794 119.9589 120.3576 119.7425 119.8998 120.0064 119.9168 120.0764 119.2858 120.3381 120.3761 119.4442 120.2825 120.2728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 3 3 6 6 3 3 5 5 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 2 2 12 12 26 26 2 2 2 10 10 10 26 26 26 1 1 13 13 1 1 1 8 8 8 2 2 14 14 2 2 2 8 8 8 3 3 16 16 3 3 15 15 4 4 18 18 4 4 17 17 9 9 41 41 9 9 42 42 10 10 43 43 10 10 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 15 15 15 15 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 3 3 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 15 15 15 15 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 23 23 23 23 24 24 24 24 24 24 24 9 11 25 9 11 25 2 27 2 27 8 13 8 13 10 12 26 10 12 26 1 27 1 27 8 14 8 14 15 16 15 16 15 16 29 30 31 29 30 31 29 30 31 17 18 17 18 17 18 32 33 34 32 33 34 32 33 34 7 28 7 28 35 36 37 35 36 37 6 28 6 28 38 39 40 38 39 40 19 41 19 41 20 42 20 42 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 24 47 24 47 24 48 24 48 20 49 20 49 19 49 19 49 22 50 22 50 21 50 21 44.4374 -83.2395 161.0411 -138.8051 93.5181 -22.2013 177.2115 -3.3244 0.3657 179.8297 -177.2786 2.7479 -0.498 179.5285 -104.1144 20.9119 138.8034 74.8562 -160.1176 -42.2261 178.9776 -0.4794 -0.0107 -179.4677 -179.1996 0.9631 -0.1948 179.9679 64.0245 -116.2801 -170.6641 9.0313 -53.2545 126.441 -176.7827 61.8827 -56.7561 56.5791 -64.7555 176.6057 -60.6013 178.0641 59.4253 43.7911 -139.4363 -83.8658 92.9069 161.3507 -21.8766 -67.2546 173.9577 53.9391 59.5015 -59.2862 -179.3047 174.3429 55.5552 -64.4633 0.3058 -179.8436 -179.72 0.1307 -177.3962 62.7964 -57.3896 2.6306 -117.1767 122.6373 0.0465 -179.8044 179.8875 0.0367 -58.0785 61.4176 -178.5931 122.0859 -118.4181 1.5712 179.6303 -0.7694 -0.081 179.5192 -179.7493 -0.0327 -0.052 179.6646 176.6665 -4.0448 -0.16 179.1286 -176.7026 3.3887 0.1575 -179.7512 0.1592 -179.7584 -179.4386 0.6439 0.1074 -179.9908 -179.6121 0.2898 0.0293 179.9041 -179.256 0.6188 -0.0236 -179.8216 179.8847 0.0868 -0.102 179.95 179.8154 -0.1326 -0.0293 179.9187 -179.9308 0.0172 0.1072 179.8696 -179.7674 -0.005 -0.1098 -179.8723 179.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381601 0.000000 1.533627 3.775626 0.000000 3.746307 1.493467 4.977453 0.000000 1.375801 1.395067 2.489523 2.489929 0.000000 1.374590 2.789762 2.513772 4.283095 2.416084 0.000000 2.749282 1.394920 4.282769 2.513940 2.416087 2.415700 0.000000 2.380677 2.416041 3.791333 3.791680 2.789821 1.394612 1.394764 0.000000 2.525547 4.363233 1.491499 5.352901 3.061275 3.565395 5.053581 4.730255 0.000000 4.562121 2.522525 5.712756 1.533075 3.367340 5.080625 3.333846 4.564902 5.735362 0.000000 2.516192 4.361437 1.549905 5.374654 3.091144 3.499362 5.009719 4.659359 2.573449 6.360024 0.000000 4.246085 2.542498 5.153420 1.548214 2.910799 5.089623 3.765194 4.888392 5.494677 2.563211 5.147939 0.000000 2.513753 4.283054 2.931127 5.776456 3.791577 1.493425 3.775439 2.489558 3.985995 6.528203 3.895252 6.539389 0.000000 4.242465 2.513527 5.776024 2.931088 3.791501 3.775317 1.493320 2.489608 6.504839 3.511610 6.453944 4.312950 4.977156 0.000000 3.289196 5.080332 2.500143 6.124044 3.966441 3.952367 5.548883 5.069027 1.395013 6.259907 3.808807 6.511288 4.088868 6.925868 0.000000 3.417231 4.766047 2.500311 5.422994 3.457422 4.664251 5.744035 5.702024 1.394847 5.729116 2.942565 5.231022 5.277617 7.141879 2.416012 0.000000 4.328984 2.912093 5.268071 2.500068 3.300155 4.953017 3.754671 4.703422 4.975600 1.374540 6.129598 3.353823 6.289198 4.248590 5.304369 4.954990 0.000000 5.871711 3.684198 7.073541 2.500274 4.687716 6.267085 4.245839 5.556749 7.102852 1.374636 7.681854 3.354205 7.706500 3.950517 7.580698 7.057088 2.416034 0.000000 4.533971 6.021312 3.781962 6.863367 4.967300 5.250928 6.594990 6.257032 2.416121 6.738194 4.942304 7.195154 5.432691 7.893808 1.394886 2.789741 5.595420 7.989433 0.000000 4.627674 5.758687 3.781997 6.245985 4.571178 5.805666 6.760049 6.779996 2.415937 6.248319 4.310167 6.061253 6.375523 8.084052 2.789639 1.394836 5.265542 7.494598 2.415855 0.000000 5.551608 4.260815 6.388801 3.781943 4.634683 6.102519 4.937072 5.823719 5.875949 2.380157 7.348788 4.578087 7.340550 5.231544 5.964788 5.793902 1.394898 2.789889 5.972487 5.801992 0.000000 6.823242 4.821502 7.943457 3.781970 5.706418 7.210014 5.320130 6.532275 7.760160 2.380073 8.685772 4.578244 8.586007 4.992464 8.056611 7.669357 2.789700 1.394847 8.257882 7.880699 2.416060 0.000000 5.084762 6.319220 4.281276 6.918125 5.220692 6.050924 7.137752 7.020414 2.789777 6.732852 5.144088 6.995865 6.440270 8.426375 2.415839 2.416043 5.577089 7.948754 1.394638 1.394938 5.891796 8.172609 0.000000 6.687875 5.053420 7.647784 4.281211 5.684664 7.139044 5.610456 6.647508 7.228928 2.748136 8.540406 5.080732 8.424114 5.550294 7.346028 7.120502 2.415867 2.416035 7.356065 7.131031 1.394797 1.394950 7.249554 0.000000 2.175971 4.555542 1.095559 5.875045 3.401765 2.602280 4.789582 3.993754 2.061969 6.600898 2.086448 6.165004 2.408508 6.253981 2.576625 3.269509 6.127179 7.946158 3.932459 4.417446 7.189845 8.791611 4.679849 8.459776 0.000000 4.441831 2.100838 5.776890 1.098021 3.319129 4.736794 2.612354 3.979482 6.311900 2.131530 6.092716 2.085333 6.199786 2.503971 7.073876 6.455113 3.349063 2.552882 7.878027 7.327607 4.490885 3.932962 7.993169 4.721577 6.602882 0.000000 2.139477 2.162266 2.669117 2.704367 1.083030 3.390684 3.404064 3.872727 2.899560 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0.000000 3.816862 2.749793 4.739001 2.780860 2.920978 4.440600 3.557275 4.295345 4.370925 2.177854 5.903484 3.382011 5.742130 4.306212 3.929544 5.064165 1.096330 3.432615 4.289596 5.348289 2.177510 3.919974 5.003825 3.444504 5.355089 3.793623 2.977492 5.160145 6.718667 5.741538 6.431265 2.944089 4.024394 4.217021 6.314636 5.761040 6.481327 3.892676 4.938103 5.128825 3.812382 5.733593 0.000000 6.527082 4.065065 7.832309 2.756501 5.284221 6.773860 4.443235 5.845414 7.941266 2.177279 8.425089 3.497304 8.241137 3.831287 7.991262 8.373646 3.433465 1.098139 8.463961 8.825087 3.914334 2.177598 8.872491 3.441664 8.621477 2.362571 5.464142 6.392756 9.435723 7.883822 8.624992 4.185289 3.104905 4.289229 8.456928 8.746665 8.881669 3.179779 3.555613 4.766323 7.909787 8.604411 4.340426 0.000000 5.161793 6.198520 4.721920 6.791781 5.277872 6.025256 6.931392 6.826141 3.456947 6.592915 6.025020 6.783559 6.512920 8.138532 2.175295 3.916295 5.426361 7.827971 1.096200 3.435557 5.769105 8.074623 2.181573 7.155018 4.815003 7.879897 4.955859 7.634712 6.157262 6.320143 6.885704 5.861445 7.559970 7.220840 7.388087 5.859140 6.987381 7.987521 8.899434 8.704110 2.500336 5.011243 4.457505 8.747700 0.000000 5.726753 6.765364 4.775708 7.069303 5.551005 7.099636 7.964227 8.069994 3.452493 7.547385 4.988661 6.191650 7.768658 9.315659 3.910049 2.177962 7.016648 8.782940 3.436012 1.096280 7.840717 9.458667 2.177311 9.036702 5.414795 8.033802 4.627434 9.108710 4.735864 4.741568 6.091627 5.247574 6.859076 6.107883 8.852048 7.550804 7.700934 9.436471 9.641023 10.122074 5.007529 2.489627 6.166328 9.359837 4.345276 0.000000 6.188388 5.065783 7.021268 4.753197 5.416030 6.613170 5.567800 6.304100 6.439489 3.450009 8.302726 5.334721 7.751689 5.839861 5.604370 7.067173 2.175817 3.912467 5.482651 6.970912 1.096280 3.437254 6.220483 2.179302 7.476980 5.558048 5.429315 6.936443 9.039418 8.191365 8.857438 4.879785 5.579013 6.349498 8.179885 7.588203 8.625330 5.034401 6.524108 6.512378 5.375977 7.878721 2.503022 5.010601 5.160379 7.721243 0.000000 8.147544 5.886879 9.395168 4.742906 6.984418 8.361610 6.171096 7.446387 9.248830 3.454228 10.254798 5.415448 9.748870 5.495579 8.940792 9.724510 3.919893 2.178380 9.134269 9.901934 3.438509 1.096211 9.620205 2.180404 10.081334 4.701012 7.110158 7.893985 11.212497 9.817882 10.561963 5.723407 4.964576 6.403887 9.926423 10.045569 10.549483 4.501848 5.548190 6.225824 8.775838 10.168091 5.016148 2.504276 9.133189 10.459601 4.346518 0.000000 6.223688 7.142426 5.490590 7.443223 6.082404 7.425474 8.211136 8.300628 3.953931 7.438162 6.318395 6.890186 8.049536 9.471290 3.443260 3.447738 6.490847 8.626737 2.184860 2.181418 6.928693 8.965706 1.095841 8.195844 5.879641 8.531186 5.339816 9.262797 6.216212 6.325288 7.373477 5.824860 7.522360 7.181029 9.058153 7.568128 8.271992 9.364498 10.017047 10.216053 4.347631 4.341072 5.626143 9.437524 2.517716 2.513368 6.478867 9.979063 0.000000 8.022811 6.272802 9.076514 5.486569 7.043542 8.306030 6.621792 7.640942 8.651225 3.947475 10.213356 6.127934 9.554563 6.328618 7.986080 9.196809 3.446496 3.443484 7.916852 9.136280 2.183133 2.182289 8.518639 1.095944 9.620747 5.906303 7.104855 8.130018 11.056075 9.951889 10.667093 5.999538 5.957559 7.218593 9.818463 9.570368 10.451547 5.290793 6.774952 6.982469 7.761952 9.876136 4.349798 4.348426 7.646750 9.771257 2.513814 2.515722 8.720201 0.000000 0.3095000 0.1707662 0.1318630 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= 287 287 287 288 288 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 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= 17058 LenP2D= 52987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.27D-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= 284 284 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -928.383726959539 -928.562764604753 -0.179037645215 -928.839165220540 -0.276400615786 -928.831860496718 0.007304723822 -928.847001857688 -0.015141360970 -928.847481287960 -0.000479430272 -928.847508536836 -0.000027248876 -928.847513037252 -0.000004500416 -928.847584144785 -0.000071107534 -928.847598878012 -0.000014733226 -928.847598292552 0.000000585459 -928.847598996702 -0.000000704149 -928.847599008488 -0.000000011786 -928.847599008978 -0.000000000490 -928.847599009125 -0.000000000147 -928.847599009114 0.000000000011 -928.847599009 16 9.254980605720e+02 -6.116485195616e+03 2.281818490312e+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. 1.03642343e-03 -2.21653402e-01 3.38278902e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045935491 0.023065297 0.012261117 -0.000494129 0.012166077 0.015422106 -0.007407348 -0.023060220 0.008195483 0.014959079 -0.004557267 0.014166964 0.012962355 -0.001890578 -0.000913260 0.002876964 -0.022492027 -0.020688384 0.008798226 -0.010026092 -0.011247626 0.001992711 -0.001422625 -0.000917934 0.003953030 -0.006253126 0.012293546 -0.025521323 -0.042924920 0.028736144 -0.000193291 0.003742536 -0.000038908 0.001581548 0.007164515 -0.001337381 -0.002979973 -0.007151661 -0.005911227 0.005254505 -0.005307956 -0.006862392 -0.002136437 0.001046253 -0.009452825 0.002539912 0.010322160 0.006964463 -0.011040553 0.025376820 -0.014180944 0.024035116 0.006782658 -0.003453809 -0.002050464 0.001660045 -0.010940275 0.001223068 0.008115936 0.006605946 -0.006394512 0.009508503 -0.005778044 0.014993281 0.002301184 -0.000139209 -0.001542712 0.014314317 -0.001946467 0.005834716 0.010413553 -0.007445090 0.000760855 -0.006114025 -0.007414368 0.006682073 -0.003878495 -0.002874552 -0.000523368 0.004630864 0.004457438 0.001271816 -0.004134529 -0.003713121 -0.005908421 0.002632430 0.001787811 0.004521151 0.002512456 0.003870424 0.001188171 -0.005544667 -0.000742867 -0.004765863 0.004608537 0.000748752 0.005488718 0.001763528 0.002110893 -0.003253909 -0.004860446 0.001557939 0.002903477 -0.003514501 -0.003024173 -0.007912921 0.003014309 -0.002375440 -0.008420761 -0.000982194 0.002095113 0.007357587 0.004606621 0.001341335 0.007418901 -0.001442014 0.005367035 -0.001368966 -0.004058450 -0.003541354 -0.000347803 -0.006405550 -0.003443097 0.000256079 -0.005587052 0.005435505 -0.006623652 -0.006479309 0.001845092 0.002011459 -0.006292002 0.003934511 -0.001745652 0.002069702 -0.006299309 0.000554655 0.004934455 0.004833767 -0.003791468 0.004564006 -0.003431475 0.007059877 0.001231584 -0.000657862 -0.001122036 0.006765832 -0.001524542 0.003001724 0.005065527 -0.003735448 0.045935491 0.009592293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.875442058914 -928.875458829877 -0.000016770963 -928.875458804450 0.000000025427 -928.875458877924 -0.000000073474 -928.875458887076 -0.000000009152 -928.875458888489 -0.000000001413 -928.875458888506 -0.000000000017 -928.875458888519 -0.000000000013 -928.875458889 8 9.237483994333e+02 -6.036656721552e+03 2.242938852154e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.910390 -9.909688 -9.907965 -9.907868 -9.904591 -9.902598 -9.902469 -9.902424 -9.901434 -9.900775 -9.900477 -9.899809 -9.899476 -9.899136 -9.899106 -9.898578 -9.898133 -9.894497 -9.889622 -9.889301 -9.887031 -9.885042 -9.882454 -9.880978 -0.784387 -0.774590 -0.766520 -0.731551 -0.713931 -0.687753 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-0.03252 0.05810 1.17439 0.81384 0.75286 0.43150 0.90061 0.85377 0.82370 -0.04873 -0.03401 0.02766 1.17438 0.81392 0.74919 0.56431 0.91578 0.86700 0.83526 0.22027 0.26086 0.25620 1.17443 0.81389 0.75440 0.42740 0.76377 0.89786 0.90811 0.18593 -0.14519 -0.24167 1.17444 0.81390 0.75637 0.40159 0.91281 0.81907 0.83448 -0.20400 0.02636 -0.02148 1.17425 0.81426 0.72397 0.70950 0.91641 0.91262 0.87460 0.21790 0.24377 0.16401 1.17425 0.81425 0.72436 0.71328 0.92101 0.90703 0.87510 0.23275 0.20482 0.17852 1.17419 0.81427 0.72206 0.73350 0.90909 0.91016 0.91088 0.22740 0.23446 0.21924 1.17418 0.81426 0.72096 0.74628 0.88863 0.92543 0.92010 0.18472 0.24179 0.24081 1.17438 0.81402 0.75079 0.55584 0.77221 0.92225 0.91935 0.23456 0.06714 0.18808 1.17437 0.81402 0.74915 0.56810 0.77356 0.92013 0.92346 0.25472 0.03767 0.20465 1.17438 0.81398 0.75142 0.56024 0.94437 0.83248 0.83735 0.21569 0.12473 0.12365 1.17439 0.81405 0.75044 0.55456 0.91688 0.84794 0.84895 0.10377 0.21234 0.22349 1.17442 0.81413 0.75464 0.52843 0.76282 0.91939 0.92174 0.23751 0.02168 0.10372 1.17441 0.81412 0.75372 0.53354 0.76362 0.91876 0.92097 0.24328 0.03588 0.08544 1.17442 0.81412 0.75484 0.52890 0.91741 0.84000 0.84544 -0.01194 0.18130 0.18787 1.17442 0.81415 0.75472 0.52380 0.93593 0.83182 0.83543 0.15292 0.10475 0.10192 1.17442 0.81417 0.75413 0.53944 0.76713 0.93503 0.90146 0.23375 0.13933 -0.01256 1.17442 0.81417 0.75410 0.53746 0.91560 0.84274 0.84510 0.01726 0.17982 0.16817 0.51569 0.26028 0.51572 0.27573 0.51749 0.22739 0.51836 0.25040 0.51110 0.26655 0.51127 0.26648 0.51158 0.26042 0.51181 0.26180 0.51149 0.25684 0.51076 0.26693 0.51247 0.25239 0.50880 0.26185 0.50993 0.26006 0.50746 0.23701 0.50876 0.27045 0.51285 0.25817 0.51611 0.24734 0.51821 0.23712 0.51502 0.22900 0.51667 0.25417 0.51645 0.26028 0.51651 0.26134 0.51638 0.26171 0.51653 0.26062 0.51609 0.25736 0.51620 0.25840 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.384020 0.376498 -0.358788 -0.355381 -0.593315 0.264150 0.304422 -0.657170 0.461085 0.486456 -0.751284 -0.745378 -0.855257 -0.857145 -0.398622 -0.419827 -0.378306 -0.446824 -0.238482 -0.243742 -0.232358 -0.229840 -0.246298 -0.248839 0.224029 0.208555 0.255115 0.231239 0.222354 0.222252 0.228007 0.226392 0.231671 0.222313 0.235146 0.229348 0.230007 0.255531 0.220794 0.228986 0.236554 0.244671 0.255977 0.229157 0.223268 0.222149 0.221905 0.222845 0.226556 0.225404 0.00000 -3.64768205e-02 -2.18199506e-01 3.10467052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0927 -0.5546 0.0789 0.5678 -137.9277 -136.8190 -137.8293 0.1457 0.1085 -0.7564 -0.4024 0.7064 -0.3040 0.1457 0.1085 -0.7564 72.2585 32.2097 -10.4086 -15.5268 -6.3248 7.3295 -13.1151 17.7942 -31.6771 -19.2462 -7041.4197 -3483.7804 -1346.6259 87.5807 300.9903 -152.6641 -63.4717 328.7523 -96.1846 -1729.9243 -1373.3452 -765.6651 -70.2065 56.8100 -29.1807 0 -928.8754589 6.837E-9 1.395E-5 -0.2991524,0.5251568,-0.2260044,0.1083469,0.0806612,-0.5623651 C01 [X(C24H26)] -0.0364768 -0.2181995 0.0310467 @ 0.000039451 -0.000023354 0.000007118 0.000001275 -0.000002769 -0.000017706 0.000013141 0.000040006 -0.000023631 -0.000008167 -0.000017100 -0.000050081 0.000004255 0.000017554 0.000023227 -0.000041735 0.000012216 0.000017998 0.000002616 0.000004726 0.000001309 0.000014017 -0.000023507 0.000014829 -0.000010108 -0.000004800 0.000008933 0.000012530 0.000052267 -0.000033403 0.000006975 0.000002548 0.000004762 -0.000003278 0.000010799 -0.000001239 -0.000000163 0.000017463 0.000002686 -0.000000402 0.000029167 -0.000000873 -0.000002928 -0.000025183 0.000007369 -0.000005585 -0.000020852 -0.000008243 -0.000013026 -0.000059277 0.000044862 -0.000002861 -0.000005725 0.000016439 -0.000008721 0.000012753 0.000004797 -0.000000969 0.000000028 0.000007759 0.000023194 0.000020176 -0.000014355 -0.000002583 -0.000007999 0.000006491 0.000008401 -0.000007393 -0.000007381 -0.000024343 0.000003097 -0.000009235 -0.000015187 0.000000510 -0.000007025 0.000000847 -0.000010913 0.000007758 0.000000855 -0.000001377 -0.000013902 -0.000001538 0.000004950 -0.000001644 0.000000482 -0.000003785 0.000006607 0.000001842 -0.000001254 0.000006941 -0.000002963 -0.000000869 0.000008074 -0.000003900 -0.000000249 -0.000000196 0.000003435 -0.000001531 0.000000583 0.000005386 0.000003996 0.000004450 -0.000000097 -0.000000782 -0.000003876 -0.000000015 -0.000000126 0.000007957 0.000008381 -0.000008149 -0.000002163 -0.000001478 -0.000010877 0.000004870 -0.000007239 -0.000013917 -0.000000029 0.000003720 0.000000947 -0.000010024 0.000000090 0.000002500 0.000004038 0.000008034 -0.000001489 0.000004985 0.000003136 0.000009605 0.000000057 -0.000002027 0.000004183 -0.000009437 0.000000373 0.000000751 0.000003754 0.000000505 -0.000000335 -0.000000694 0.000001161 -0.000000978 -0.000004283 -0.000001040 0.000005389 -0.000007744 -0.000003230 -0.000000989 0.000000931 -0.000000518 -0.000000051 -0.000002420 288.2567999999998 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000103842 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3792.inp" -scrdir="/scratch/" chk=000103842-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 000103842 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000263 0.000065 0.100047 0.024511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.719906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.0939849713 292 680 292 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 288.2567999999998 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486865 0.000000 1.540042 3.879211 0.000000 3.894403 1.535558 5.124933 0.000000 1.416066 1.413087 2.555080 2.575187 0.000000 1.423741 2.873801 2.587035 4.409279 2.444660 0.000000 2.863571 1.429717 4.402090 2.569438 2.440332 2.490633 0.000000 2.437212 2.444706 3.867886 3.856943 2.774982 1.417574 1.414260 0.000000 2.553668 4.367440 1.537591 5.322627 2.997084 3.782365 5.183479 4.913810 0.000000 4.763198 2.557168 5.980730 1.540483 3.538491 5.187814 3.272058 4.541492 5.937029 0.000000 2.526606 4.542659 1.551517 5.675899 3.293098 3.420305 5.097951 4.609933 2.590672 6.801303 0.000000 4.358417 2.591149 5.230357 1.552976 2.956239 5.239488 3.894249 5.014553 5.174845 2.521226 5.545627 0.000000 2.580631 4.394667 3.043892 5.930089 3.861387 1.521644 3.865302 2.539983 4.349045 6.659953 3.741492 6.727719 0.000000 4.382205 2.577651 5.920944 3.000935 3.852398 3.864508 1.519313 2.536159 6.666071 3.366088 6.562452 4.496301 5.069251 0.000000 3.142938 4.694152 2.546775 5.600397 3.528585 4.127058 5.401247 5.133528 1.421779 5.854784 3.896604 5.644694 4.637622 6.794380 0.000000 3.648986 5.114884 2.599922 5.791961 3.756894 4.991058 6.147360 6.059323 1.416775 6.471409 2.961300 5.253259 5.613883 7.594377 2.433734 0.000000 4.649004 3.032525 5.705053 2.579194 3.609858 5.142151 3.735829 4.722217 5.413809 1.418763 6.775627 3.317520 6.504666 4.104884 5.023342 6.030044 0.000000 6.112101 3.772065 7.375478 2.565651 4.891646 6.412546 4.233092 5.576943 7.349691 1.418198 8.137663 3.387678 7.868371 3.827697 7.241499 7.834264 2.437980 0.000000 4.456211 5.650076 3.858544 6.286850 4.576050 5.484227 6.490356 6.387104 2.468045 6.319379 5.053251 6.145090 6.028616 7.797056 1.410279 2.820122 5.319028 7.629715 0.000000 4.828904 6.005103 3.895894 6.457418 4.754932 6.164600 7.125754 7.156118 2.464790 6.894022 4.373635 5.784640 6.813216 8.505719 2.813793 1.415839 6.278166 8.193742 2.440093 0.000000 5.915848 4.405035 6.906363 3.878143 4.977075 6.322284 4.928115 5.855242 6.476571 2.460445 8.071718 4.542144 7.588239 5.059473 5.853068 7.078648 1.412696 2.816201 5.907351 7.123276 0.000000 7.127486 4.947050 8.343865 3.872493 5.976406 7.396446 5.318222 6.567463 8.168907 2.464892 9.248605 4.596665 8.789168 4.839529 7.844929 8.671756 2.823707 1.413522 8.056082 8.862558 2.442709 0.000000 5.164547 6.247111 4.394830 6.690490 5.108577 6.378570 7.283280 7.304793 2.858091 6.828153 5.252392 6.213256 6.996024 8.603513 2.448822 2.453229 5.953080 8.101032 1.416038 1.411768 6.571681 8.570826 0.000000 7.048420 5.207582 8.144229 4.390734 6.016233 7.361888 5.615157 6.692429 7.793327 2.851533 9.223862 5.075595 8.669096 5.381396 7.243961 8.343105 2.452986 2.448667 7.297166 8.388835 1.414687 1.413864 7.889665 0.000000 2.150897 4.624209 1.108007 5.980880 3.422105 2.658918 4.881466 4.060935 2.133807 6.734996 2.151211 6.241881 2.544723 6.368801 2.741531 3.306126 6.351912 8.123319 4.087310 4.489192 7.463800 9.023825 4.808172 8.737610 0.000000 4.566919 2.147392 5.874165 1.109483 3.360744 4.865207 2.718994 4.085551 6.253548 2.141001 6.260978 2.150653 6.351015 2.681175 6.614675 6.719420 3.431406 2.613282 7.367015 7.460847 4.591567 4.019216 7.766074 4.831698 6.705570 0.000000 2.156579 2.169060 2.712562 2.774734 1.095250 3.426388 3.434319 3.870130 2.672610 3.693976 3.302386 2.566975 4.733430 4.741253 3.330342 3.056756 3.695257 5.046137 4.149534 3.931746 5.030021 6.095946 4.411056 6.093551 3.734966 3.676714 0.000000 3.428595 3.434669 4.749910 4.730428 3.872899 2.167610 2.163583 1.097921 5.866230 5.298270 5.443418 5.989569 2.714746 2.710046 6.010450 7.065709 5.496733 6.178511 7.274994 8.172848 6.503543 7.092180 8.271640 7.240881 4.759499 4.802119 4.968049 0.000000 3.501874 5.594853 2.210719 6.680541 4.289091 4.368915 6.179023 5.636107 2.847163 7.761580 1.105762 6.426290 4.445794 7.655194 4.150521 2.920540 7.644184 9.116583 5.160072 4.234639 8.893074 10.190498 5.200924 10.095095 2.509097 7.305623 4.154359 6.428198 0.000000 2.801530 4.259158 2.206353 5.163176 3.078560 3.868281 5.030152 4.836111 2.904653 6.393833 1.105227 4.805089 4.508176 6.430008 4.277512 2.916205 6.519219 7.676103 5.298517 4.274710 7.859958 8.846778 5.303696 8.931640 3.086945 5.707641 2.861494 5.757425 1.795366 0.000000 2.743134 4.699291 2.192052 5.938021 3.657662 3.195673 4.980794 4.321930 3.534532 7.142838 1.104450 5.991636 3.295483 6.368836 4.718102 4.056593 7.239545 8.424570 5.975059 5.469778 8.564008 9.590291 6.295403 9.656461 2.479771 6.366453 3.932151 5.003637 1.789626 1.778381 0.000000 4.234513 2.932067 4.881630 2.213064 2.884100 5.305149 4.336622 5.305210 4.523722 2.781849 5.335786 1.104610 6.740443 5.136004 4.895751 4.493228 3.095581 3.818651 5.223607 4.844281 4.260936 4.815716 5.202227 5.002145 5.897372 3.089021 2.188337 6.342964 6.110153 4.645832 5.960645 0.000000 5.455165 3.530702 6.325402 2.190109 4.048177 6.285841 4.712990 5.941675 6.197286 2.752590 6.599335 1.104586 7.787499 5.039237 6.610550 6.171374 3.699714 3.167966 6.979073 6.561013 4.705078 4.301757 6.957932 4.960789 7.341558 2.448994 3.644277 6.857128 7.452609 5.802191 7.040949 1.778204 0.000000 4.233511 2.822446 4.983948 2.206518 2.958637 5.149422 4.071176 5.045635 5.103074 3.495326 4.994821 1.105443 6.571810 4.787820 5.833310 5.073986 4.302625 4.345969 6.454232 5.774023 5.590126 5.626173 6.431154 6.156593 6.037999 2.527487 2.546585 6.025355 5.861141 4.132889 5.377882 1.793056 1.793367 0.000000 3.484037 4.870512 4.130435 6.376207 4.616455 2.172417 4.032452 2.618507 5.423593 7.045225 4.749146 7.343695 1.103455 4.971858 5.623403 6.700379 6.963548 8.137953 6.990131 7.887897 7.981446 9.027872 8.020384 8.961824 3.638994 6.659139 5.583979 2.324052 5.466888 5.463714 4.170440 7.467454 8.357266 7.216450 0.000000 2.940905 4.930572 3.083996 6.439419 4.262760 2.191547 4.519820 3.267276 4.128333 6.996596 4.052816 7.197525 1.107291 5.746492 4.154552 5.470993 6.615661 8.250289 5.484078 6.543451 7.582952 9.048602 6.556736 8.755010 2.305289 6.994614 5.025293 3.461270 4.582802 4.928654 3.826583 7.054871 8.267790 7.139173 1.781663 0.000000 2.907788 4.929217 2.976849 6.442886 4.237986 2.192370 4.543280 3.299734 4.423560 7.346793 3.233000 7.063106 1.106498 5.784364 4.980441 5.534458 7.274269 8.579480 6.380470 6.826416 8.435907 9.587930 7.193858 9.528222 2.441956 6.827597 4.990011 3.515059 3.815619 4.089217 2.577777 7.084888 8.138401 6.741988 1.782125 1.778759 0.000000 4.910146 2.898250 6.429070 2.942866 4.223776 4.534435 2.183906 3.287188 6.959593 2.780152 7.221041 4.486912 5.776855 1.105796 6.908587 7.866678 3.467944 3.027476 7.759595 8.625815 4.212780 3.860709 8.583342 4.387212 6.897861 2.727667 4.994425 3.501591 8.294064 7.061918 7.157568 5.052123 4.890411 5.014913 5.721862 6.307736 6.582794 0.000000 4.912732 2.922729 6.413905 3.002795 4.240822 4.520020 2.187028 3.268778 7.191284 3.610851 6.835466 4.346917 5.750575 1.107914 7.481086 7.979465 4.640138 3.861764 8.473772 8.918706 5.635571 5.015567 9.150208 5.801312 6.967182 2.301885 5.021756 3.468426 7.940998 6.556702 6.600010 5.176512 4.749677 4.510330 5.671537 6.535144 6.320440 1.776898 0.000000 4.863728 3.486563 6.381239 4.091154 4.613410 4.037490 2.173272 2.620046 7.258362 4.383484 7.031715 5.577943 4.977133 1.103309 7.340127 8.295923 4.981006 4.770238 8.413562 9.262533 5.818415 5.640973 9.322238 6.118709 6.666134 3.759955 5.593452 2.323829 8.107896 7.031907 6.704971 6.190605 6.139598 5.813267 4.642012 5.671851 5.731660 1.787354 1.783636 0.000000 2.987558 4.561926 2.721415 5.617434 3.571426 3.625941 4.999844 4.575173 2.177499 5.771772 4.238826 5.954900 4.013614 6.338927 1.097505 3.428174 4.889877 7.133351 2.174060 3.911271 5.658591 7.685799 3.441280 7.046997 2.628941 6.582065 3.694751 5.332954 4.614128 4.755664 4.858342 5.328285 6.939577 6.207374 4.899682 3.408152 4.542832 6.445033 7.141137 6.757674 0.000000 3.901193 5.329367 2.828157 5.974045 3.987161 5.235167 6.375100 6.298983 2.181758 6.862657 2.578382 5.296808 5.844560 7.813305 3.433350 1.095087 6.627846 8.190859 3.915055 2.169635 7.774521 9.147726 3.436880 8.967363 3.618829 6.790262 3.267280 7.304056 2.420335 2.298442 3.662442 4.669199 6.193838 4.896269 6.922417 5.862731 5.587742 8.192064 8.068817 8.525511 4.342475 0.000000 3.816861 2.749793 4.739000 2.780860 2.920978 4.440599 3.557275 4.295344 4.370924 2.177854 5.903484 3.382012 5.742130 4.306212 3.929544 5.064165 1.096330 3.432615 4.289596 5.348289 2.177510 3.919974 5.003825 3.444504 5.355089 3.793623 2.977492 5.160144 6.718667 5.741538 6.431265 2.944089 4.024395 4.217021 6.314635 5.761039 6.481326 3.892676 4.938103 5.128825 3.812382 5.733592 0.000000 6.527081 4.065065 7.832309 2.756502 5.284220 6.773860 4.443235 5.845413 7.941266 2.177278 8.425089 3.497304 8.241137 3.831287 7.991262 8.373646 3.433465 1.098139 8.463962 8.825087 3.914334 2.177599 8.872490 3.441664 8.621477 2.362570 5.464141 6.392756 9.435722 7.883822 8.624993 4.185289 3.104905 4.289229 8.456927 8.746665 8.881669 3.179779 3.555612 4.766324 7.909788 8.604411 4.340426 0.000000 5.161793 6.198520 4.721920 6.791781 5.277873 6.025257 6.931392 6.826141 3.456947 6.592916 6.025020 6.783560 6.512920 8.138532 2.175295 3.916295 5.426362 7.827971 1.096200 3.435558 5.769105 8.074624 2.181573 7.155018 4.815004 7.879897 4.955860 7.634713 6.157263 6.320143 6.885704 5.861445 7.559970 7.220841 7.388086 5.859140 6.987381 7.987521 8.899434 8.704110 2.500337 5.011243 4.457505 8.747700 0.000000 5.726753 6.765364 4.775708 7.069303 5.551006 7.099637 7.964227 8.069994 3.452493 7.547385 4.988661 6.191650 7.768658 9.315659 3.910049 2.177962 7.016648 8.782940 3.436013 1.096280 7.840717 9.458667 2.177312 9.036702 5.414796 8.033802 4.627434 9.108711 4.735864 4.741568 6.091627 5.247574 6.859076 6.107884 8.852048 7.550804 7.700935 9.436471 9.641024 10.122075 5.007529 2.489627 6.166328 9.359837 4.345277 0.000000 6.188388 5.065783 7.021268 4.753196 5.416031 6.613170 5.567800 6.304100 6.439489 3.450009 8.302726 5.334721 7.751689 5.839860 5.604370 7.067174 2.175817 3.912467 5.482651 6.970913 1.096280 3.437254 6.220483 2.179302 7.476981 5.558048 5.429315 6.936443 9.039418 8.191365 8.857438 4.879785 5.579012 6.349497 8.179884 7.588203 8.625330 5.034401 6.524107 6.512378 5.375978 7.878720 2.503022 5.010601 5.160379 7.721244 0.000000 8.147544 5.886879 9.395168 4.742906 6.984418 8.361610 6.171096 7.446386 9.248830 3.454227 10.254798 5.415448 9.748870 5.495579 8.940792 9.724510 3.919894 2.178380 9.134270 9.901935 3.438509 1.096211 9.620205 2.180404 10.081334 4.701012 7.110158 7.893985 11.212497 9.817882 10.561963 5.723408 4.964575 6.403887 9.926422 10.045569 10.549483 4.501848 5.548190 6.225825 8.775838 10.168091 5.016148 2.504277 9.133190 10.459602 4.346518 0.000000 6.223688 7.142426 5.490590 7.443223 6.082405 7.425475 8.211137 8.300628 3.953932 7.438162 6.318395 6.890186 8.049537 9.471289 3.443260 3.447738 6.490848 8.626737 2.184861 2.181418 6.928693 8.965706 1.095842 8.195844 5.879642 8.531186 5.339817 9.262798 6.216212 6.325288 7.373478 5.824859 7.522360 7.181029 9.058153 7.568129 8.271993 9.364498 10.017047 10.216053 4.347631 4.341073 5.626143 9.437524 2.517717 2.513368 6.478868 9.979063 0.000000 8.022811 6.272802 9.076514 5.486569 7.043542 8.306030 6.621792 7.640942 8.651225 3.947475 10.213356 6.127934 9.554563 6.328618 7.986080 9.196810 3.446496 3.443485 7.916853 9.136280 2.183134 2.182289 8.518639 1.095944 9.620747 5.906303 7.104855 8.130018 11.056075 9.951889 10.667093 5.999538 5.957559 7.218592 9.818463 9.570367 10.451548 5.290793 6.774952 6.982469 7.761953 9.876136 4.349799 4.348426 7.646750 9.771257 2.513813 2.515722 8.720202 0.000000 C24H26 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 0 288.2567999999998 AuxInfo=1/0/N:13,14,11,12,23,24,19,20,21,22,15,16,17,18,8,5,6,7,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3/rA:50C3C3CCC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s1;s2;s6s7;s3;s4;s3;s4;s6;s7;s9;s9;s10;s10;s15;s16;s17;s18;s19s20;s21s22;s3;s4;s5;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3095000 0.1707662 0.1318630 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= 17058 LenP2D= 52987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.27D-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= 287 287 287 287 287 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -928.456984769353 -928.619421169036 -0.162436399683 -928.871531263630 -0.252110094594 -928.866900075486 0.004631188144 -928.874916448496 -0.008016373010 -928.875297960860 -0.000381512364 -928.875318871079 -0.000020910219 -928.875323664361 -0.000004793283 -928.875387837302 -0.000064172941 -928.875388191283 -0.000000353981 -928.875388120730 0.000000070553 -928.875388415535 -0.000000294805 -928.875388430115 -0.000000014580 -928.875388430453 -0.000000000338 -928.875388430461 -0.000000000008 -928.875388430545 -0.000000000085 -928.875388431 16 9.237488707652e+02 -6.036657552403e+03 2.242939308236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591367. 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.48D+02 6.89D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.15D+02 1.54D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 3.45D-01 4.59D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.79D-05 6.29D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.98D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.53D-12 6.22D-08. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.08D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 689 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.990 2.104 260.448 7.791 2.436 209.069 478.763 -5.244 464.147 9.349 6.093 418.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7138.700S 2017-07-29T08:31:39.000+02:00 -9.91038 -9.90969 -9.90796 -9.90787 -9.90457 -9.90261 -9.90246 -9.90241 -9.90143 -9.90077 -9.90047 -9.89981 -9.89947 -9.89913 -9.89910 -9.89856 -9.89812 -9.89448 -9.88962 -9.88930 -9.88703 -9.88505 -9.88245 -9.88098 -0.78439 -0.77458 -0.76651 -0.73155 -0.71393 -0.68775 -0.67382 -0.66938 -0.66623 -0.65188 -0.64629 -0.61438 -0.60721 -0.57238 -0.56104 -0.53905 -0.53832 -0.53123 -0.51808 -0.50663 -0.48398 -0.45789 -0.45216 -0.42848 -0.42549 -0.40811 -0.40125 -0.39666 -0.39455 -0.38632 -0.37801 -0.37720 -0.37337 -0.36772 -0.36661 -0.36452 -0.36173 -0.35849 -0.35098 -0.33779 -0.33482 -0.32812 -0.32548 -0.32149 -0.31940 -0.31477 -0.30806 -0.30554 -0.29700 -0.29272 -0.29005 -0.28962 -0.27885 -0.27416 -0.27036 -0.22213 -0.21937 -0.21769 -0.21308 -0.20392 -0.19290 -0.03623 -0.03462 -0.03302 -0.03065 -0.02287 -0.01783 0.07738 0.08459 0.08847 0.09136 0.09572 0.09948 0.10224 0.10320 0.10887 0.11345 0.12260 0.13287 0.13385 0.13646 0.13890 0.14040 0.14324 0.14506 0.14920 0.15363 0.15788 0.15977 0.16065 0.16276 0.16642 0.17067 0.17127 0.17801 0.18383 0.18785 0.19269 0.19874 0.20497 0.21188 0.21564 0.22168 0.22297 0.22957 0.23208 0.23691 0.24003 0.24999 0.25494 0.25818 0.26196 0.26898 0.27067 0.27641 0.27783 0.28326 0.29157 0.29274 0.30003 0.30644 0.31072 0.31683 0.32484 0.32826 0.33341 0.33558 0.34877 0.35259 0.35521 0.35718 0.36467 0.36867 0.37224 0.37332 0.37625 0.37796 0.38215 0.38350 0.38972 0.39537 0.39902 0.40258 0.40942 0.41315 0.41653 0.41947 0.42383 0.42832 0.42985 0.44203 0.44594 0.45150 0.45320 0.46177 0.46596 0.46786 0.48012 0.48347 0.48593 0.49135 0.50239 0.50662 0.51126 0.52181 0.52651 0.53473 0.53683 0.55200 0.55890 0.56687 0.59047 0.60237 0.61491 0.62134 0.62248 0.62523 0.63561 0.63778 0.64572 0.65027 0.65473 0.66638 0.67627 0.70495 0.70956 0.73251 0.74535 0.75893 0.76760 0.78644 0.78998 0.84692 0.86831 0.88167 0.89473 0.89967 0.91545 0.91883 0.92118 0.92758 0.93716 0.95386 0.96016 0.98445 0.99229 1.01136 1.02408 1.03887 1.05047 1.05945 1.06141 1.06858 1.09115 1.09486 1.09732 1.10355 1.10813 1.11283 1.12354 1.12914 1.14519 1.16154 1.16469 1.17568 1.18284 1.18792 1.20091 1.21150 1.22101 1.24120 1.24718 1.28870 1.31193 1.32420 1.35654 1.38287 1.40426 1.41108 1.45032 1.46506 1.50840 1.52579 1.57140 22.30249 22.35681 22.41338 22.55309 22.55890 22.56402 22.56900 22.58524 22.61418 22.61937 22.64109 22.65195 22.66415 22.66789 22.67645 22.68941 22.69675 22.72446 22.73302 22.75291 22.77213 22.78496 22.79223 22.85139 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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.384094 0.376467 -0.359094 -0.355707 -0.593211 0.264231 0.304364 -0.657280 0.461274 0.486601 -0.751244 -0.745183 -0.855232 -0.857107 -0.398383 -0.419886 -0.378144 -0.446793 -0.238484 -0.243791 -0.232422 -0.229894 -0.246315 -0.248810 0.224084 0.208631 0.255134 0.231256 0.222351 0.222260 0.227995 0.226368 0.231644 0.222300 0.235123 0.229311 0.229995 0.255503 0.220786 0.228989 0.236431 0.244654 0.255890 0.229141 0.223262 0.222136 0.221922 0.222864 0.226556 0.225362 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 C C C C C C C C C C C C C C C C C C C C C C C C 0.384094 0.376467 -0.135010 -0.147075 -0.338077 0.264231 0.304364 -0.426024 0.461274 0.486601 -0.078637 -0.064871 -0.160803 -0.151829 -0.161952 -0.175232 -0.122254 -0.217652 -0.015222 -0.021654 -0.010500 -0.007030 -0.019759 -0.023448 0.00000 4.62341394e-02 2.14189194e-01 4.47893895e-02 2.81989670e+02 2.10399081e+00 2.60448320e+02 7.79094908e+00 2.43584944e+00 2.09069412e+02 -9.0575 -6.8030 -5.1938 -0.0002 -0.0001 0.0003 7.8637 21.4273 25.4518 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 5.7070 21.2186 25.4368 31.9663 53.1152 55.0097 92.1869 119.2092 131.4668 137.7072 166.1700 171.5729 202.4826 217.9409 230.0283 244.0357 254.6015 264.2499 284.0495 288.3752 297.1744 311.9566 364.8206 384.2575 402.3872 402.5713 425.7107 447.1539 485.0848 499.7555 523.6581 543.0479 551.2470 581.5054 613.9165 616.0373 621.1723 642.1324 691.2723 704.1972 706.1160 725.2544 747.6275 761.3646 774.8201 778.2929 789.6104 819.0321 853.3958 854.4483 881.1541 919.1193 920.3091 926.4263 971.7214 975.9857 976.7435 979.3348 985.3552 990.2180 991.3960 993.1597 993.5017 1014.2587 1019.8806 1024.5206 1030.7229 1036.5769 1043.3965 1046.3980 1056.7391 1065.0648 1086.3736 1090.6515 1109.2719 1165.5229 1170.5180 1171.7183 1188.6772 1191.9789 1193.4058 1203.7482 1212.8027 1258.2167 1267.5979 1278.6683 1297.6702 1298.8907 1315.0138 1332.3527 1334.7424 1369.7052 1380.5630 1381.9553 1383.3741 1387.9076 1393.6278 1398.6606 1402.5624 1435.9642 1439.6348 1469.8008 1469.9884 1471.4622 1473.7766 1475.7399 1478.2548 1481.6401 1482.3657 1484.6858 1487.8376 1500.6563 1567.5240 1590.7199 1591.3773 1609.8504 1612.8397 1625.1693 2968.7521 2969.5162 2970.6631 2977.8045 2980.5046 2988.7320 3042.7699 3044.9388 3074.7217 3077.9686 3079.0687 3079.7241 3080.0648 3080.9132 3106.9595 3107.5853 3112.4681 3119.7921 3122.8479 3131.7927 3135.8503 3138.8569 3142.0292 3148.3768 3160.0229 3162.1100 4.3833 4.1644 3.7919 3.8349 4.2160 4.1240 3.1832 2.9635 1.1292 2.6542 1.2307 3.6909 2.9690 3.0208 2.8209 3.4343 2.4393 2.3478 1.1867 1.4284 2.7588 2.8440 3.9997 3.7899 2.8140 2.8170 3.7365 3.3520 3.2038 3.2603 3.7813 3.2368 4.1826 3.4908 5.1410 6.0328 4.3486 4.2584 3.8763 1.8275 1.6870 4.0545 2.7710 2.3636 2.2191 2.7108 2.7429 2.5054 1.2499 1.2482 1.2978 1.4166 1.4370 1.4419 2.6512 1.4067 1.3891 1.7724 1.6799 5.4211 3.8732 1.4171 1.3278 2.0097 1.5561 2.1902 1.9405 1.5663 1.6956 1.5919 2.0295 2.0686 1.8557 1.8406 2.0170 3.2619 1.0620 1.0532 1.1139 1.1288 2.1382 1.9684 1.8013 1.5922 1.6300 3.4097 1.4165 1.5640 1.4638 1.3059 1.3141 4.0918 6.9393 1.9049 3.2501 1.2434 1.7895 1.3980 1.2961 2.1925 2.1589 1.0540 1.0570 1.0511 1.0506 1.1373 1.7631 1.2076 1.4185 1.4781 1.1988 2.3905 6.8361 6.0177 6.0273 6.0500 6.0374 6.4735 1.0410 1.0387 1.0785 1.0354 1.0354 1.0819 1.0968 1.0952 1.1003 1.0983 1.0986 1.1002 1.0997 1.0987 1.0906 1.0872 1.0865 1.0856 1.0862 1.0910 1.0923 1.0892 1.0958 1.0945 1.1014 1.1009 0.0001 0.0011 0.0014 0.0023 0.0070 0.0074 0.0159 0.0248 0.0115 0.0297 0.0200 0.0640 0.0717 0.0845 0.0879 0.1205 0.0932 0.0966 0.0564 0.0700 0.1435 0.1631 0.3136 0.3297 0.2684 0.2690 0.3990 0.3949 0.4442 0.4798 0.6109 0.5624 0.7488 0.6955 1.1416 1.3489 0.9886 1.0345 1.0914 0.5340 0.4956 1.2565 0.9126 0.8073 0.7849 0.9674 1.0076 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23.8752 9.1720 9.8423 14.1595 0.3668 0.1492 8.3473 5.8734 1.5467 10.8962 1.4205 0.0013 0.1010 0.8529 0.7555 0.0294 0.2801 0.4751 0.4077 25.5745 8.9700 20.8147 4.0416 1.6862 5.3877 16.1674 0.4689 13.6199 9.9894 6.5005 2.7022 3.2823 0.1203 0.0901 1.7880 0.7030 1.0520 0.9564 2.2324 8.1353 3.1640 1.3947 8.5996 1.2839 2.4523 0.9033 0.5884 0.5620 1.5957 11.4986 3.0209 7.1995 5.7576 11.1932 9.3295 8.5018 9.6450 2.3070 1.9321 29.3637 21.1502 1.9138 7.9819 17.0971 49.0460 0.9754 23.0342 32.5514 2.1013 1.4884 0.6753 9.2878 11.2872 0.0393 62.3188 25.6072 7.7251 29.0715 25.5754 14.7339 18.9021 16.4531 42.0433 50.7422 10.6148 39.1523 28.8088 23.2688 36.4277 10.3786 7.8791 0.4612 0.0885 12.5676 23.3285 5.8351 39.2407 35.8034 30.3089 21.4020 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.03 0.01 -0.05 -0.02 0.02 0.01 -0.03 0.03 -0.07 -0.01 0.02 -0.04 -0.03 -0.01 -0.02 -0.02 0.00 -0.05 0.00 -0.01 -0.03 0.00 0.05 0.01 0.01 -0.04 0.00 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