Gaussian 09 GINC-KIMIK2133 CBGUSER 000070402 EM64L-G09RevD.01 9-Jun-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 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5896.inp" -scrdir="/scratch/" chk=000070402.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070402 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 49 50 5 11 12 13 6 14 15 16 7 17 18 19 8 9 8 10 9 10 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 1.4139 1.0004 1.0005 1.4943 1.559 1.5592 1.5636 1.4943 1.5636 1.5592 1.5592 1.5377 1.544 1.544 1.5456 1.3949 1.395 1.3949 1.3948 1.3723 1.3725 1.0798 1.075 1.0968 1.0968 1.0979 1.0889 1.0978 1.0974 1.0882 1.0974 1.0973 1.0974 1.0975 1.0882 1.0973 1.0978 1.0889 1.0982 1.0968 1.0968 1.0965 1.0953 1.0964 1.0966 1.0964 1.0954 1.0965 1.0964 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 49 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 17 17 18 2 2 8 3 3 8 4 4 9 1 1 5 5 5 7 6 6 7 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 4 4 4 43 43 44 4 4 4 46 46 47 1 1 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 49 50 50 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 9 9 8 10 10 9 10 10 5 6 6 7 20 20 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 123.2857 123.2611 113.4529 111.1545 111.1641 115.3131 107.6521 105.5412 105.5286 115.311 111.1674 111.1531 105.5288 105.5408 107.6527 109.6563 109.6685 113.8568 109.1991 107.1709 107.1645 121.2043 118.7891 120.0065 121.2173 118.7808 120.0019 118.3204 118.3334 123.3462 120.0231 119.9812 119.9957 118.3193 123.3655 118.3152 118.3304 121.5761 120.0934 112.3931 112.3029 110.3441 109.8909 105.8979 105.6008 117.0993 110.0411 110.1891 105.2669 107.0536 106.6047 116.9594 109.5282 110.549 106.2236 106.0152 107.0501 110.5538 109.5331 116.971 107.0456 105.999 106.2211 110.1779 110.0371 117.1081 106.614 107.0475 105.2713 110.2513 112.3822 112.4716 105.4731 105.7842 110.0411 111.0729 112.6135 111.0448 107.4674 107.6268 106.7626 111.0748 111.0501 112.6206 107.6254 107.4682 106.7479 112.1468 112.1461 110.578 109.038 106.3041 106.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 49 49 50 50 11 11 12 12 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 14 14 15 15 16 16 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 17 17 18 18 19 19 7 7 7 18 18 18 19 19 19 7 7 7 17 17 17 19 19 19 7 7 7 17 17 17 18 18 18 2 2 9 9 2 2 8 8 3 3 10 10 3 3 8 8 4 4 10 10 4 4 9 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 5 6 5 6 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 10 8 10 8 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 10 9 10 9 10 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 1 6 1 6 7 20 7 20 1 5 1 5 7 21 7 21 5 20 5 20 6 21 6 21 -176.2948 3.6533 3.8951 -176.1568 -179.9612 -0.0052 60.1394 -119.9046 -59.9062 120.0498 62.6275 -61.8959 -179.4193 -175.4079 60.0687 -57.4547 -63.0677 172.4089 54.8855 -71.9353 167.9643 50.6912 166.1061 46.0057 -71.2675 53.7573 -66.3431 176.3837 63.4289 -57.4335 -175.1564 -173.4848 65.6527 -52.0702 -59.66 179.4775 61.7547 -59.9405 120.0506 60.1064 -119.9026 -179.9922 -0.0012 -175.1334 -57.4102 63.4611 61.7746 179.4979 -59.6308 -52.0508 65.6724 -173.4562 50.7561 168.0315 -71.8592 176.4481 -66.2764 53.8328 -71.2032 46.0722 166.1815 -179.4191 -62.0664 62.7819 54.8896 172.2424 -62.9094 -57.4509 59.9018 -175.2499 60.0035 -120.0772 -59.8978 120.0215 -179.9475 -0.0281 57.4911 -63.104 177.2248 177.6788 57.0837 -62.5875 -66.5568 172.8481 53.1769 -57.4662 -177.2028 63.1362 -177.6463 62.6171 -57.0439 66.5851 -53.1515 -172.8125 61.5256 -61.5592 179.9867 -177.0341 59.8811 -58.573 -59.9256 176.9896 58.5355 -0.087 179.9649 179.9576 0.0095 -179.9714 -0.0496 -0.0149 179.9068 0.0428 179.9909 -179.9481 0.0 -179.995 -0.0845 -0.0038 179.9067 179.9263 0.0006 0.0113 -179.9144 -179.917 0.1712 -0.002 -179.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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= 15576 NPrTT= 76737 LenC2= 14354 LenP2D= 45468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.67D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00227 0.00230 0.00230 0.00230 0.00231 0.00231 0.00239 0.00266 0.00274 0.01299 0.01344 0.01507 0.01546 0.01654 0.01675 0.01923 0.02082 0.02289 0.02301 0.02413 0.03971 0.04555 0.04899 0.05083 0.05088 0.05095 0.05145 0.05212 0.05226 0.05255 0.05266 0.05321 0.05377 0.05384 0.05405 0.05430 0.05486 0.05489 0.05494 0.05524 0.05573 0.05614 0.05627 0.05630 0.05728 0.05920 0.06047 0.06430 0.06619 0.13674 0.14443 0.14911 0.15153 0.15317 0.15819 0.15857 0.15901 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16058 0.16077 0.16203 0.16258 0.16519 0.20799 0.22060 0.22812 0.23456 0.24756 0.25009 0.25736 0.26206 0.26637 0.26882 0.26894 0.26992 0.27269 0.28068 0.28168 0.28228 0.29578 0.32895 0.33057 0.33892 0.33900 0.33916 0.33930 0.33963 0.33965 0.33971 0.33974 0.33976 0.33985 0.34035 0.34039 0.34046 0.34049 0.34058 0.34067 0.34070 0.34079 0.34081 0.34109 0.34202 0.34208 0.34371 0.34871 0.35243 0.35509 0.35698 0.36060 0.36751 0.41307 0.42406 0.43312 0.44298 0.47219 0.47492 0.47550 0.48644 0.50211 0.57815 0.63016 RFO step: Lambda=-2.78464882D-06. 1 2 3 0.00179611 0.00000138 0.00000000 0.00000101 0.00000041 0.00000041 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.65449 1.91063 1.91053 2.94931 2.94237 2.95652 2.95676 2.94930 2.95665 2.95648 2.94274 2.92586 2.94607 2.94596 2.93119 2.73188 2.66823 2.72493 2.67630 2.67360 2.66539 2.06517 2.06051 2.08848 2.08846 2.09012 2.08510 2.09143 2.08868 2.08516 2.08872 2.09138 2.09147 2.08872 2.08524 2.08869 2.09149 2.08520 2.09018 2.08833 2.08833 2.08935 2.08807 2.09211 2.08934 2.09207 2.08818 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1.90202 1.95441 1.95410 1.87752 1.87773 1.89498 1.93171 1.94703 1.92895 1.88047 1.89092 1.88275 1.93197 1.92888 1.94707 1.89098 1.88046 1.88246 1.94997 1.95016 1.91179 1.89075 1.87939 1.87908 3.13748 -0.00426 0.00164 -3.14010 -3.14032 0.00110 1.09176 -2.05000 -1.08964 2.05178 1.06412 -1.06987 3.13880 -3.10690 1.04230 -1.03221 -1.04806 3.10113 1.02662 -0.99904 -3.12138 1.09008 -3.12187 1.03897 -1.03275 1.17887 -0.94347 -3.01520 1.00009 -1.08953 3.12218 3.12278 1.03315 -1.03832 -1.17766 3.01590 0.94442 -1.08922 2.05256 1.09215 -2.04926 -3.14006 0.00171 3.11621 -1.09544 0.99358 0.93815 3.00969 -1.18448 -1.04402 1.02752 3.11654 1.09008 -3.12125 -0.99903 -3.01497 -0.94311 1.17910 -1.03291 1.03895 -3.12202 3.13761 -1.07056 1.06254 1.02516 3.10017 -1.04992 -1.03316 1.04185 -3.10824 1.04722 -2.09377 -1.04265 2.09955 -3.13956 0.00263 1.06622 -1.02742 -3.12208 -3.12074 1.06881 -1.02585 -1.07787 3.11167 1.01701 -1.06622 3.12188 1.02761 3.12097 1.02589 -1.06838 1.07823 -1.01685 -3.11112 1.05931 -1.06224 3.14026 -3.11034 1.05129 -1.02939 -1.05484 3.10679 1.02611 0.00000 -3.14144 -3.14142 0.00032 -3.14124 0.00020 0.00019 -3.14156 -0.00018 3.14126 3.14123 -0.00051 -3.14155 0.00029 0.00021 -3.14113 -3.14150 0.00024 -0.00048 3.14127 3.14128 -0.00057 0.00027 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000582 0.000085 0.007641 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393683e-06 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 49 50 5 11 12 13 6 14 15 16 7 17 18 19 8 9 8 10 9 10 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 1.4047 1.0111 1.011 1.5607 1.557 1.5645 1.5646 1.5607 1.5646 1.5645 1.5572 1.5483 1.559 1.5589 1.5511 1.4456 1.412 1.442 1.4162 1.4148 1.4105 1.0928 1.0904 1.1052 1.1052 1.106 1.1034 1.1067 1.1053 1.1034 1.1053 1.1067 1.1068 1.1053 1.1035 1.1053 1.1068 1.1034 1.1061 1.1051 1.1051 1.1056 1.105 1.1071 1.1056 1.1071 1.105 1.106 1.106 1.1059 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 8 8 49 5 5 5 11 11 12 6 6 6 14 14 15 7 7 7 17 17 18 2 2 8 3 3 8 4 4 9 1 1 5 5 5 7 6 6 7 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 4 4 4 43 43 44 4 4 4 46 46 47 1 1 1 2 2 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 49 50 50 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 9 9 8 10 10 9 10 10 5 6 6 7 20 20 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.0119 121.0214 117.966 112.0812 111.2184 111.2174 105.2264 105.1953 111.6109 111.1894 111.2021 112.1621 111.552 105.2176 105.2314 109.6301 109.6559 112.4911 109.0649 107.9573 107.9658 122.6363 119.4241 117.9395 122.509 119.3753 118.1157 120.0205 123.1723 116.8072 119.8837 120.035 120.0813 123.6235 118.2818 118.0947 123.4328 118.2648 118.3025 111.9705 111.9742 108.9763 108.6056 107.5639 107.5612 114.5176 109.9702 109.6188 107.8548 106.5601 108.0876 114.542 109.6232 109.9465 106.571 107.8429 108.0831 109.9775 109.6148 114.4994 108.0854 107.8635 106.5694 109.6243 109.9856 114.4951 108.094 106.5726 107.8387 108.9706 111.9732 111.9648 107.5813 107.5853 108.5788 110.6754 111.559 110.51 107.742 108.3459 107.8835 110.6914 110.5049 111.5624 108.3497 107.7421 107.8646 111.7275 111.7405 109.5321 108.3311 107.6812 107.6621 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 49 49 50 50 11 11 12 12 13 13 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 14 14 15 15 16 16 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 17 17 18 18 19 19 7 7 7 18 18 18 19 19 19 7 7 7 17 17 17 19 19 19 7 7 7 17 17 17 18 18 18 2 2 9 9 2 2 8 8 3 3 10 10 3 3 8 8 4 4 10 10 4 4 9 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 5 6 5 6 8 9 8 9 8 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 10 8 10 8 10 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 10 9 10 9 10 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 1 6 1 6 7 20 7 20 1 5 1 5 7 21 7 21 5 20 5 20 6 21 6 179.8043 -0.1964 0.1192 -179.8814 -179.9153 0.0787 62.5985 -117.4075 -62.4689 117.5252 61.0873 -61.1733 179.9575 -177.9017 59.8377 -59.0315 -59.9026 177.8367 58.9676 -57.1856 -178.8059 62.4942 -178.76 59.6196 -59.0802 67.661 -53.9593 -172.6592 57.2344 -62.479 178.8384 178.7889 59.0756 -59.6071 -67.6128 172.6738 53.9912 -62.4281 117.5835 62.5292 -117.4592 -179.9366 0.0751 178.4643 -62.8366 56.8399 53.7036 172.4027 -67.9207 -59.8852 58.8139 178.4905 62.4459 -178.8338 -57.2388 -172.8005 -54.0802 67.5148 -59.2203 59.5 -178.905 179.8609 -61.2495 60.9714 58.8454 177.7351 -60.0441 -59.0994 59.7903 -177.9889 60.0372 -119.9241 -59.6756 120.3632 -179.8334 0.2053 61.1252 -58.8292 -178.851 -178.8008 61.2448 -58.777 -61.7315 178.3141 58.2923 -61.1262 178.8382 58.8414 178.8158 58.7801 -61.2167 61.7519 -58.2838 -178.2805 60.7026 -60.8577 179.9303 -178.2057 60.2339 -58.9781 -60.4271 178.0126 58.8006 0.0142 -179.9852 -179.9799 0.0207 -179.9713 0.0145 0.023 -179.9912 -0.0308 179.9685 179.9577 -0.043 -179.987 0.0301 0.0241 -179.9587 -180.0052 0.0089 -0.0415 179.9726 179.9795 -0.0377 0.017 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877069 0.000000 2.876425 5.035302 0.000000 5.695201 4.985776 4.985748 0.000000 2.432805 1.494343 3.794546 3.781860 0.000000 2.432285 3.794474 1.494308 3.781973 2.416001 0.000000 4.157500 3.740023 3.739995 1.537701 2.376044 2.376132 0.000000 1.413900 2.517686 2.517810 4.281301 1.394913 1.394906 2.743601 0.000000 3.708859 2.487354 4.284000 2.499990 1.395000 2.789913 1.372316 2.416215 0.000000 3.708291 4.283839 2.487047 2.500279 2.789711 1.394800 1.372459 2.415979 2.416101 0.000000 4.417064 1.559034 6.308906 4.966112 2.518963 4.927126 4.108231 3.838432 2.738583 5.042940 0.000000 2.985273 1.559186 5.407761 5.985189 2.519233 4.383178 4.707475 3.088428 3.581800 5.068880 2.517116 0.000000 3.055060 1.563601 5.500978 6.053170 2.583789 4.474441 4.782996 3.171238 3.641261 5.157807 2.486305 2.486217 0.000000 3.053917 5.501592 1.563590 6.053983 4.474902 2.583720 4.783097 3.171650 5.158313 3.640949 6.869690 5.425493 6.042480 0.000000 2.985329 5.407321 1.559158 5.984322 4.383059 2.519231 4.707387 3.088380 5.068881 3.581529 6.771183 5.891116 5.424356 2.486189 0.000000 4.416541 6.308907 1.559156 4.965889 4.927138 2.519014 4.108061 3.838575 5.042916 2.738298 7.421902 6.771751 6.869025 2.486387 2.517202 0.000000 6.383240 5.296905 5.948528 1.543977 4.319314 4.709010 2.519052 5.016867 3.025051 3.559449 5.008088 6.048421 6.598861 6.740759 7.117968 5.989873 0.000000 6.381921 5.295028 5.947533 1.544026 4.318042 4.708001 2.519281 5.015445 3.024399 3.559244 5.006196 6.550084 6.112288 7.181936 6.656087 5.989495 2.517102 0.000000 6.476405 6.304379 5.050676 1.545637 4.958568 4.214027 2.583808 5.106028 3.845884 2.821704 6.455140 7.228788 7.307147 6.147400 6.098001 4.547906 2.486345 2.486282 0.000000 4.611461 2.739039 5.361883 2.644855 2.183748 3.868340 2.110646 3.415847 1.079766 3.370693 2.339099 3.868211 3.905055 6.210449 6.117537 6.065354 2.822826 2.821319 4.164520 0.000000 4.589816 5.358358 2.705989 2.675006 3.864459 2.161371 2.125789 3.400153 3.379160 1.075043 6.070294 6.110357 6.202874 3.873242 3.837124 2.306442 3.783797 3.785100 2.360747 4.233933 0.000000 4.884468 2.221787 6.519448 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AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988777 0.000000 2.985512 5.271306 0.000000 5.826970 5.125505 5.168758 0.000000 2.467109 1.560708 3.952474 3.893640 0.000000 2.465793 3.952824 1.560702 3.920299 2.501777 0.000000 4.279138 3.900386 3.897705 1.548296 2.491519 2.489231 0.000000 1.404697 2.638049 2.633258 4.422331 1.445648 1.441973 2.874442 0.000000 3.735979 2.568006 4.389773 2.567254 1.411967 2.829968 1.414806 2.448739 0.000000 3.739944 4.393717 2.570988 2.603153 2.833982 1.416239 1.410462 2.451487 2.406451 0.000000 4.521859 1.557037 6.534564 5.089780 2.585964 5.079642 4.252104 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3.947081 6.210526 1.106046 2.676868 2.675747 7.818101 7.818994 8.613214 6.125348 6.117691 7.681066 3.447498 7.271724 1.783955 1.783919 0.000000 2.525880 2.257853 5.165754 6.529538 2.869741 4.299329 5.149196 2.992070 4.111684 5.177198 3.491715 1.103387 2.960875 4.934734 5.650564 6.594261 6.664948 7.197720 7.641482 4.542190 6.183756 4.404564 3.763609 3.719718 0.000000 4.012686 2.203481 6.706931 7.025005 3.537190 5.617791 5.843180 4.241335 4.545577 6.246691 2.699574 1.106738 2.785985 6.651772 7.128321 8.090924 6.983050 7.424146 8.353136 4.560501 7.314659 3.722089 3.052324 2.420141 1.786382 0.000000 3.764541 2.197860 5.876413 5.812937 2.837957 4.706681 4.705142 3.570731 3.575826 5.135721 2.688976 1.105280 3.537470 5.750639 6.661736 7.091417 5.582213 6.495807 7.066195 3.673262 6.140470 3.730125 2.466210 3.001455 1.770397 1.790554 0.000000 2.522932 2.258288 5.165639 6.531422 2.870585 4.299595 5.150587 2.991615 4.113443 5.178087 3.491587 2.960880 1.103418 5.647031 4.936934 6.595384 7.202328 6.666763 7.641389 4.544510 6.184482 3.763709 4.404717 3.718726 2.916767 3.248965 3.982543 0.000000 3.760820 2.198046 5.874976 5.814591 2.837999 4.705646 4.705878 3.568954 3.577451 5.135509 2.688492 3.537515 1.105304 6.658105 5.750074 7.091562 6.503153 5.582795 7.064463 3.676353 6.139983 2.466016 3.729975 2.999987 3.982406 3.771684 4.362878 1.770566 0.000000 4.011031 2.203268 6.706463 7.025445 3.537055 5.617399 5.843282 4.240593 4.545994 6.246533 2.698577 2.785877 1.106712 7.125247 6.653404 8.091198 7.429624 6.980546 8.352019 4.561443 7.314384 3.052090 3.720848 2.418260 3.249399 2.525487 3.771361 1.786250 1.790501 0.000000 4.002560 6.702487 2.203652 7.073751 5.614509 3.536931 5.842205 4.233560 6.241783 4.550651 8.086750 6.649762 7.122143 1.106757 2.782950 2.702005 7.799750 8.204651 6.995470 7.312135 4.567080 8.476654 8.207102 8.856894 5.856294 7.606738 6.785994 6.452549 7.550663 8.013414 0.000000 3.761770 5.878381 2.197888 5.857862 4.708720 2.840247 4.706527 3.568575 5.135177 3.581900 7.093597 5.754399 6.662801 1.105303 3.536477 2.686602 6.333651 7.159125 5.873829 6.141965 3.679152 7.544756 7.008128 7.926498 5.120339 6.790977 5.636772 6.240009 7.126311 7.558177 1.790563 0.000000 2.516151 5.158567 2.257754 6.552265 4.292211 2.866405 5.143318 2.982544 5.166628 4.112824 6.587024 4.930751 5.643247 1.103462 2.961592 3.491722 7.129634 7.634526 6.863924 6.175536 4.543252 7.108586 6.731802 7.267847 4.088216 5.855143 5.112735 5.020856 6.231951 6.452725 1.786557 1.770582 0.000000 3.758507 5.874833 2.197915 5.854025 4.705009 2.837309 4.702392 3.565014 5.131352 3.578276 7.088651 6.661031 5.750430 3.536941 1.105285 2.690475 7.152995 6.336239 5.867018 6.138287 3.675696 7.001198 7.541125 7.921411 6.238943 7.556170 7.124843 5.118228 5.631126 6.787501 3.770107 4.362371 3.982405 0.000000 4.007481 6.706234 2.203682 7.070937 5.616845 3.537147 5.840590 4.236217 6.242309 4.548485 8.089143 7.128607 6.652921 2.785942 1.106768 2.698970 8.198682 7.802823 6.989218 7.312821 4.562799 8.206835 8.480183 8.859865 6.459925 8.019929 7.557307 5.860950 6.786673 7.610980 2.523210 3.770022 3.252544 1.790654 0.000000 2.519445 5.164535 2.257602 6.556132 4.297825 2.869474 5.147350 2.987122 5.172033 4.115695 6.592413 5.649904 4.935843 2.958264 1.103441 3.491861 7.636413 7.138730 6.864518 6.181406 4.544600 6.735765 7.114993 7.273059 5.027171 6.458997 6.238861 4.093826 5.116573 5.860610 3.242992 3.981024 2.915651 1.770587 1.786267 0.000000 5.117859 7.422571 2.183627 6.245542 6.030661 3.533381 5.354329 4.791959 6.209347 3.949915 8.612563 7.819691 7.820525 2.675182 2.677650 1.106077 7.253859 7.262165 5.728971 7.272578 3.451629 8.718441 8.719004 9.546321 7.273498 8.860350 7.922911 7.275314 7.924062 8.861222 2.420890 2.995385 3.719447 3.004428 2.420090 3.719781 0.000000 4.972341 6.722628 2.221266 4.834540 5.231950 2.874949 4.106037 4.254611 5.122765 2.805584 7.718031 7.435174 7.116165 3.477449 2.728534 1.105096 6.052693 5.671205 4.283581 6.119196 2.158369 7.631685 7.840902 8.721432 7.118151 8.483320 7.545242 6.741591 7.007332 8.212052 3.723179 3.728817 4.404539 2.467452 3.050494 3.764109 1.784115 0.000000 4.970898 6.719274 2.221160 4.830924 5.228589 2.872632 4.102462 4.252161 5.118888 2.802557 7.714647 7.112724 7.432270 2.730355 3.477558 1.105096 5.659022 6.055269 4.282760 6.115024 2.156325 7.836524 7.629247 8.718201 6.737458 8.208602 7.003926 7.116409 7.542307 8.480377 3.058382 2.465362 3.763742 3.730920 3.722030 4.404462 1.784161 1.794621 0.000000 6.396888 5.618891 5.859655 2.206821 4.562345 4.703639 2.799689 5.101089 3.429803 3.606758 5.507594 6.095167 6.963722 6.335183 7.172879 5.861241 1.105637 3.511874 2.773931 3.466036 3.776960 5.550678 4.791069 6.509500 6.510075 7.006844 5.434435 7.427936 6.975070 7.756119 7.290214 5.704411 6.669572 7.182470 8.009467 7.569664 6.883952 5.903097 5.191702 0.000000 6.347556 4.787492 6.489561 2.217516 4.071853 5.068237 2.794176 5.058754 2.806526 4.077031 4.257590 5.479755 6.072649 7.115583 7.580213 6.780513 1.104960 2.809276 3.497740 2.293768 4.570879 4.142095 3.523279 5.207591 6.154016 6.228813 4.906764 6.752750 5.968417 6.743491 8.157963 6.682209 7.260464 7.490710 8.555124 7.777212 7.867744 6.707253 6.340222 1.785480 0.000000 7.591538 6.416854 7.078996 2.205804 5.475609 5.849725 3.508819 6.222263 4.117267 4.582568 5.971392 7.165241 7.613919 7.807083 8.218668 6.974188 1.107097 2.773922 2.743227 3.810851 4.668268 5.715149 5.298553 6.941881 7.743729 7.972651 6.592831 8.212824 7.392075 8.368118 8.748673 7.285876 8.176073 8.010509 9.106546 8.623454 8.025367 6.756348 6.404498 1.794058 1.788269 0.000000 6.397472 5.612404 5.868382 2.206971 4.559140 4.709199 2.800388 5.102087 3.425606 3.613051 5.495891 6.957245 6.090619 7.180655 6.343182 5.874507 3.512005 1.105630 2.774460 3.457779 3.786374 4.777336 5.538579 6.496831 7.423327 7.748760 6.967395 6.509529 5.429833 7.000283 8.019744 7.192671 7.571616 5.710195 7.296573 6.680645 6.899322 5.209943 5.912316 4.375594 3.831772 3.790235 0.000000 7.591779 6.413621 7.083029 2.205674 5.474056 5.852192 3.509014 6.222678 4.115221 4.585273 5.965250 7.608719 7.165005 8.221967 7.811225 6.980448 2.773846 1.107076 2.743190 3.806546 4.672460 5.292883 5.707154 6.935134 8.208171 8.362914 7.384758 7.745905 6.594262 7.970813 9.112550 8.015981 8.621193 7.288001 8.750629 8.184523 8.032807 6.415633 6.758160 3.790009 3.144837 2.547391 1.794077 0.000000 6.348311 4.783322 6.494586 2.217553 4.070086 5.071646 2.794808 5.059736 2.803780 4.080602 4.248844 6.065268 5.480798 7.582635 7.122631 6.787614 2.809105 1.105016 3.497874 2.286574 4.575699 3.516292 4.129328 5.198414 6.746582 6.736125 5.957660 6.157958 4.911049 6.227675 8.559361 7.495262 7.773782 6.687252 8.163610 7.272190 7.876037 6.353352 6.708535 3.831650 2.626843 3.144572 1.785520 1.788083 0.000000 6.532094 6.673101 4.896783 2.213465 5.235479 4.201503 2.860176 5.225729 4.204895 2.876930 6.941825 7.697344 7.388140 6.100554 5.703125 4.292774 3.501510 2.776920 1.106022 4.682765 2.275980 6.547429 6.791174 8.038824 7.892888 8.688862 7.539776 7.553498 6.998827 8.422604 6.773714 5.909451 6.804902 5.197331 6.423592 6.408569 5.239933 3.629317 4.048948 3.804766 4.383019 3.765366 2.576805 3.100572 3.808653 0.000000 6.534412 6.676735 4.895816 2.213627 5.238371 4.201909 2.861586 5.227777 4.207560 2.876633 6.946342 7.393260 7.699278 5.707106 6.095860 4.288836 2.775371 3.501609 1.106020 4.685810 2.273159 6.793285 6.554523 8.043680 7.557223 8.428091 7.005401 7.894977 7.540494 8.691068 6.430300 5.204706 6.409491 5.901345 6.765929 6.804554 5.235047 4.044189 3.625040 2.574641 3.807303 3.098270 3.806073 3.764499 4.383162 1.793329 0.000000 7.671221 7.299495 6.303804 2.185396 5.999805 5.437332 3.525691 6.290584 4.732747 4.022573 7.249334 8.234769 8.233928 7.301076 7.297517 5.740236 2.731250 2.729884 1.105886 4.884224 3.579295 6.859828 6.861690 8.324031 8.586368 9.179159 7.873709 8.586350 7.872132 9.178046 8.048926 6.897398 7.947877 6.890578 8.042264 7.948454 6.694170 5.244492 5.243760 3.104442 3.748712 2.491954 3.102730 2.490330 3.747617 1.785847 1.785628 0.000000 1.011063 3.998819 2.614884 6.413009 3.390434 2.674755 4.877916 2.111607 4.555559 4.076544 5.532716 4.061661 4.057190 2.579505 2.577742 4.164594 7.162920 7.163245 7.000358 5.506776 4.784563 5.961852 5.964557 6.120516 3.277295 4.874742 4.620905 3.271556 4.614081 4.871455 3.239327 3.400139 1.899825 3.393696 3.242747 1.895795 4.568982 4.723946 4.724610 6.976683 7.118107 8.239220 6.977312 8.239456 7.118869 6.836793 6.839346 8.095162 0.000000 1.011009 2.616787 3.995548 6.400568 2.674165 3.388408 4.877462 2.111657 4.071312 4.558634 4.166645 2.585314 2.580148 4.054188 4.054694 5.530110 6.968088 6.966550 7.331521 4.782723 5.506526 4.724500 4.726763 4.572796 1.906259 3.249818 3.402178 1.898638 3.395425 3.246162 4.863697 4.617296 3.266772 4.612287 4.868338 3.268720 6.116518 5.961832 5.960738 6.909897 6.658884 8.057844 6.907182 8.056482 6.657612 7.313486 7.316858 8.364778 1.732945 0.000000 0.3553789 0.3466317 0.1996689 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= 247 247 247 247 247 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 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= 15576 NPrTT= 76737 LenC2= 14273 LenP2D= 45031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.614584676074 -757.797498631889 -0.182913955815 -758.165374105390 -0.367875473501 -758.160871709056 0.004502396334 -758.175032275353 -0.014160566298 -758.175689983293 -0.000657707939 -758.175703285788 -0.000013302495 -758.175705964737 -0.000002678949 -758.175091584533 0.000614380204 -758.175093310138 -0.000001725605 -758.175093123799 0.000000186339 -758.175093423592 -0.000000299793 -758.175093430709 -0.000000007116 -758.175093432600 -0.000000001891 -758.175093432766 -0.000000000166 -758.175093432756 0.000000000010 -758.175093433 16 7.551750620200e+02 -4.921245554814e+03 1.826965372218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429083. IVT= 212690 IEndB= 212690 NGot= 4160749568 MDV= 3652417498 LenX= 3652417498 LenY= 3652353553 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12611165e-01 1.40402844e-02 -1.87935281e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005049925 -0.000531838 -0.000024356 0.024448031 -0.029748155 0.001870240 0.024364241 0.029348559 -0.001832828 -0.008861980 -0.001249070 0.000048332 -0.004733917 -0.022857470 -0.005540364 -0.001317139 0.019863748 0.005487886 -0.060748582 0.009441620 -0.000099970 0.033410409 0.001744670 0.000059988 0.012447501 0.000495804 -0.000408301 0.017212121 -0.002214095 0.000478221 0.009127521 -0.003904397 0.002638569 -0.009362503 -0.012190136 0.010893429 -0.012292662 -0.003370577 -0.008814498 -0.012255687 0.003541251 0.008850571 -0.009355693 0.012283839 -0.010828361 0.009676450 0.004492501 -0.002729451 -0.001873123 -0.001297539 0.003067213 -0.001845843 -0.001313579 -0.003129777 -0.000589585 -0.000386683 -0.000029869 0.000805286 -0.006963185 -0.000088381 -0.001990702 0.005813502 0.000067484 -0.004087301 0.002750420 -0.003328103 -0.004581220 0.002437917 0.003286096 0.005866756 -0.003542158 -0.000121934 0.004217127 0.007232139 -0.001764779 0.000380500 -0.007048625 -0.001215978 -0.002625161 0.002091423 0.005135439 0.005653724 0.008051102 0.000955573 -0.002782463 0.000425986 -0.006006125 0.000311228 -0.005976835 0.002776662 0.000306467 0.005947785 -0.002766067 -0.002754104 -0.000429358 0.005957298 0.005643603 -0.008066565 -0.000953623 -0.002654297 -0.002091102 -0.005176428 0.000429939 0.007054253 0.001191976 0.004220735 -0.007234287 0.001760861 0.005897077 0.003507108 0.000126245 -0.004671578 -0.002499694 -0.003124555 -0.004204852 -0.002798151 0.003236624 0.002621865 0.003031161 0.004738825 0.003253193 -0.006062596 -0.000632236 -0.007333361 0.000624005 -0.000586345 0.002610578 0.002988072 -0.004683454 -0.007345730 0.000654461 0.000575552 0.003256994 -0.006016614 0.000659840 0.003102163 0.003635803 -0.004514285 0.003103022 0.003673562 0.004553263 -0.005535532 -0.003445828 -0.000010152 -0.001791092 0.010587204 0.000676651 -0.001722498 -0.010479358 -0.000682616 0.060748582 0.009135234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.203666663110 -758.203703914742 -0.000037251632 -758.203703043041 0.000000871701 -758.203464686335 0.000238356707 -758.203465782613 -0.000001096279 -758.203465570813 0.000000211800 -758.203465853165 -0.000000282352 -758.203465862134 -0.000000008969 -758.203465862678 -0.000000000545 -758.203465862770 -0.000000000092 -758.203465862757 0.000000000013 -758.203465863 11 7.539241732066e+02 -4.860199663162e+03 1.797163817930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429083. IVT= 212690 IEndB= 212690 NGot= 4160749568 MDV= 3652417498 LenX= 3652417498 LenY= 3652353553 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -13.989531 -9.931773 -9.917519 -9.916783 -9.905053 -9.890947 -9.889570 -9.879607 -9.879516 -9.879161 -9.879119 -9.878977 -9.878069 -9.877338 -9.875076 -9.874467 -9.871508 -9.869925 -9.869906 -0.827739 -0.756902 -0.739812 -0.730511 -0.703401 -0.644327 -0.633182 -0.613746 -0.613137 -0.610573 -0.607225 -0.603259 -0.601400 -0.539584 -0.538336 -0.506989 -0.486584 -0.463434 -0.450424 -0.446031 -0.409052 -0.402181 -0.392067 -0.387917 -0.386333 -0.386153 -0.376293 -0.375933 -0.365600 -0.357543 -0.352845 -0.339673 -0.335442 -0.332264 -0.331046 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0.538272 0.550407 0.561118 0.563645 0.581091 0.602791 0.609246 0.614567 0.632602 0.642908 0.655552 0.660441 0.690583 0.695496 0.708929 0.721127 0.770978 0.801411 0.807499 0.816809 0.862756 0.902102 0.915182 0.932365 0.951656 0.957275 0.962186 0.973995 0.986981 0.992616 1.012449 1.030786 1.040072 1.050771 1.075353 1.078640 1.079818 1.082818 1.095865 1.097731 1.107934 1.124180 1.130891 1.142163 1.154715 1.161244 1.167955 1.172550 1.174311 1.174421 1.186150 1.189873 1.196891 1.198449 1.202812 1.237478 1.238356 1.260833 1.261087 1.270364 1.279361 1.289907 1.292227 1.348544 1.353007 1.402285 1.443365 1.456418 1.511175 1.559012 1.585970 22.379703 22.576618 22.589626 22.595378 22.633873 22.639348 22.641276 22.649025 22.653113 22.659888 22.672076 22.681385 22.709618 22.730392 22.744291 22.779381 22.814988 22.876787 31.538273 22.045708 15.955700 15.961086 15.961093 15.960401 15.954488 15.954566 15.956422 15.956478 15.953639 15.956449 15.956480 15.955895 15.955943 15.951884 15.951985 15.956219 15.956412 15.956783 1.787788 1.486437 1.330689 1.378034 1.401830 1.542389 1.640799 1.327493 1.329159 1.314984 1.348125 1.341679 1.334789 1.443702 1.521082 1.334415 1.299802 1.482042 1.222125 1.408475 1.174262 1.025863 1.058545 0.952572 0.962348 1.232559 1.009820 0.960646 1.079369 1.072050 0.945236 0.989352 1.324950 0.974752 1.102743 1.086156 1.117375 1.054563 1.054266 1.052038 1.289759 1.205563 1.128231 1.212948 1.272749 1.222808 1.296099 1.261102 1.362527 1.478467 1.465549 1.299040 1.207487 1.496823 1.456082 1.570215 1.327095 1.069197 1.045246 1.431724 1.034509 1.112693 1.069882 1.098297 1.154671 1.076943 1.127680 1.085448 1.092401 1.057644 1.202954 1.412051 1.185946 1.205084 1.299820 1.005042 1.289156 1.046307 0.886289 0.974246 1.061021 1.060142 0.981674 1.042629 1.054540 1.048645 1.065793 0.987628 1.486480 1.166357 1.217878 1.210343 1.486250 1.279245 1.487500 1.537593 1.481832 1.689217 1.702610 1.512051 1.683529 1.195292 1.293912 1.653875 1.425955 1.143285 1.121989 1.278449 1.550085 1.389519 1.650516 1.699827 1.137371 1.242330 1.291000 1.553405 1.650143 1.846674 1.813740 2.007654 1.776984 2.240497 1.876936 2.001442 1.429129 2.086612 1.072986 1.039214 1.073938 2.270229 2.066153 2.639881 2.188231 2.167453 2.381903 2.376640 2.479199 2.665498 2.411364 2.028561 2.050779 1.860153 2.105149 2.257801 1.925770 1.847163 1.657096 1.950246 1.842621 2.832051 2.131411 1.901751 2.367787 1.696829 3.325360 2.208121 1.731366 1.995983 2.179615 2.118362 2.347450 2.472626 2.634884 2.835763 3.026641 2.774391 2.832719 3.026752 3.153424 3.191739 3.154588 2.907636 2.975299 2.770094 2.821598 2.901196 2.741723 2.731565 2.614285 2.738053 2.751373 2.623545 2.917994 2.648179 2.611988 2.853219 2.586100 2.821810 2.596585 2.599129 2.729139 2.669850 2.692291 2.718495 2.662275 2.787652 2.642255 2.796485 2.555145 3.040007 2.828200 2.592040 3.290057 2.794869 2.865887 2.597476 2.982622 3.343631 3.218055 3.327751 2.812233 3.614544 3.155006 3.071356 57.411865 57.405907 57.397877 57.397797 57.397461 57.397455 57.401458 57.397800 57.400154 57.399411 57.400811 57.413509 57.389263 57.393781 57.397312 57.397480 57.403725 57.389785 80.071734 7.539241732066D+02 PT4714S Fri Jun 9 05:31:32 2017 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.693730 0.093821 0.093889 0.099644 0.354892 0.367767 0.640182 0.087277 -0.663133 -0.681044 -0.793498 -0.735685 -0.734348 -0.734105 -0.735335 -0.795078 -0.727913 -0.727632 -0.786990 0.270839 0.294494 0.224216 0.225106 0.226993 0.210195 0.213205 0.233549 0.212585 0.230262 0.215057 0.214838 0.229801 0.212650 0.233072 0.213065 0.210123 0.227356 0.225532 0.224633 0.224652 0.215294 0.208567 0.224641 0.208507 0.215126 0.219044 0.218872 0.227209 0.280905 0.280632 0.00000 -9.89095 -9.88957 -9.87961 -9.87952 -9.87916 -9.87912 -9.87898 -9.87807 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15901 0.83136 0.80673 0.77783 0.94975 0.99190 1.22095 0.19577 0.18619 0.57147 1.17441 0.81395 0.71920 0.55565 0.85552 0.85094 0.84514 0.02879 0.06334 0.00431 1.17441 0.81395 0.71919 0.55548 0.85539 0.85129 0.84481 0.03188 0.06333 0.00370 1.17439 0.81392 0.72329 0.53188 0.85383 0.85699 0.84916 0.07502 0.01509 0.00754 1.17434 0.81380 0.74085 0.46223 0.91244 0.87154 0.80702 -0.13614 -0.20908 0.23331 1.17433 0.81381 0.74081 0.45329 0.91117 0.87129 0.80968 -0.12990 -0.22833 0.23224 1.17435 0.81381 0.74508 0.42896 0.89133 0.91739 0.78761 -0.16850 -0.37784 0.20562 1.17439 0.81373 0.75334 0.45530 0.81366 0.94697 0.79873 0.00566 -0.05445 0.19411 1.17432 0.81375 0.74307 0.62652 0.92255 0.93902 0.77111 0.20307 0.18664 0.27528 1.17433 0.81374 0.74185 0.65258 0.92149 0.94324 0.76765 0.14589 0.22396 0.28958 1.17428 0.81417 0.72456 0.71890 0.89808 0.88013 0.91837 0.18799 0.20471 0.23555 1.17427 0.81425 0.72358 0.70869 0.90308 0.91542 0.87858 0.21875 0.21166 0.16695 1.17427 0.81425 0.72358 0.70871 0.90292 0.91496 0.87912 0.21855 0.21145 0.16725 1.17427 0.81425 0.72355 0.70872 0.90266 0.91513 0.87915 0.21839 0.21198 0.16720 1.17427 0.81425 0.72361 0.70854 0.90270 0.91535 0.87883 0.21848 0.21157 0.16727 1.17428 0.81418 0.72452 0.71911 0.89890 0.87909 0.91850 0.18791 0.20272 0.23664 1.17429 0.81424 0.72618 0.69892 0.90804 0.90538 0.87944 0.21150 0.22005 0.16966 1.17429 0.81424 0.72617 0.69897 0.90803 0.90421 0.88067 0.21153 0.21779 0.17193 1.17427 0.81422 0.72412 0.71349 0.90651 0.87786 0.91585 0.23975 0.15513 0.23221 0.52232 0.22958 0.52358 0.20582 0.51215 0.26773 0.51217 0.26779 0.51196 0.27104 0.51553 0.27469 0.51116 0.28126 0.51019 0.26208 0.51561 0.27513 0.51017 0.26203 0.51118 0.28115 0.51119 0.28140 0.51022 0.26249 0.51554 0.27471 0.51021 0.26233 0.51118 0.28134 0.51567 0.27528 0.51202 0.27113 0.51219 0.26746 0.51219 0.26729 0.51089 0.26847 0.51356 0.27128 0.51146 0.28593 0.51088 0.26841 0.51147 0.28590 0.51356 0.27148 0.51185 0.27291 0.51187 0.27304 0.51178 0.27257 0.49938 0.20464 0.49944 0.20472 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.690960 0.088762 0.086572 0.098878 0.329701 0.351608 0.582190 0.098552 -0.655346 -0.674315 -0.756735 -0.715239 -0.715054 -0.715298 -0.714864 -0.755833 -0.707710 -0.707834 -0.753404 0.248095 0.270602 0.220114 0.220042 0.216992 0.209781 0.207572 0.227733 0.209260 0.227804 0.207675 0.207415 0.227287 0.209749 0.227459 0.207486 0.209048 0.216852 0.220356 0.220518 0.220643 0.215155 0.202611 0.220702 0.202631 0.214959 0.215237 0.215084 0.215652 0.295983 0.295833 0.00000 6.49951904e-01 -7.07750792e-03 -3.44874417e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6520 -0.0180 -0.0088 1.6521 -112.0039 -114.1722 -124.4606 -0.1924 -0.0306 -0.0897 4.8750 2.7067 -7.5817 -0.1924 -0.0306 -0.0897 22.0074 -2.6741 0.0243 11.7248 0.1199 -0.0794 -4.8895 1.8245 0.0836 -0.1493 -3664.2731 -3723.2969 -688.4879 -15.6265 -0.2452 -11.0425 12.0588 0.4003 13.0000 -1254.3996 -787.3099 -753.0539 3.8191 -0.2733 -12.8269 0 -758.2034659 6.154E-9 4.507E-5 3.6244315,2.0123938,-5.6368253,-0.1430501,-0.0227695,-0.0666751 C01 [X(C18H31N1)] 0.6499519 -0.0070775 -0.0034487 @ -0.000006198 -0.000168172 0.000060650 -0.000132481 0.000038878 -0.000027345 -0.000085482 -0.000070570 0.000034491 -0.000072451 0.000000085 0.000007209 0.000160185 -0.000052001 0.000008275 0.000042802 0.000151688 -0.000010177 0.000180016 0.000014303 0.000004369 -0.000118820 -0.000064408 -0.000024225 -0.000071307 0.000065853 0.000011674 -0.000025297 -0.000006559 -0.000019397 0.000033985 -0.000099680 -0.000006218 0.000060024 0.000066990 0.000002444 0.000059824 0.000030058 0.000008516 0.000060753 0.000017148 0.000067075 0.000048579 0.000035703 -0.000062210 0.000013664 -0.000026262 0.000005828 -0.000017089 0.000042691 0.000012008 -0.000012635 0.000032639 -0.000018073 0.000006190 -0.000066217 0.000003676 0.000004317 0.000093456 -0.000002610 0.000003936 0.000011738 0.000000625 0.000016106 -0.000018712 0.000011766 0.000011718 -0.000034986 -0.000002595 -0.000015818 0.000007811 0.000009200 0.000044020 0.000063814 -0.000097194 -0.000014239 0.000031846 -0.000014733 -0.000026876 -0.000008756 -0.000021210 0.000048209 0.000012277 0.000041014 -0.000012184 0.000004736 0.000032039 0.000007744 0.000028966 0.000008606 -0.000007285 -0.000016485 -0.000002041 -0.000008849 0.000008276 -0.000027245 -0.000015120 0.000058888 0.000005094 -0.000013587 0.000005514 0.000022337 -0.000019855 -0.000028200 0.000010487 -0.000025128 0.000060395 -0.000032066 -0.000021637 -0.000010863 -0.000006196 -0.000025000 -0.000004642 0.000000773 0.000002813 -0.000002310 -0.000013257 -0.000012836 -0.000016040 -0.000016776 -0.000024069 0.000020081 -0.000004836 -0.000003316 -0.000017262 0.000020836 -0.000011560 -0.000015417 0.000016404 -0.000006042 -0.000015567 -0.000023307 -0.000017353 0.000023530 0.000006035 -0.000003863 -0.000014610 0.000009865 0.000002853 -0.000017251 -0.000010684 -0.000002396 0.000005187 -0.000003113 0.000006914 -0.000098437 -0.000007866 0.000014119 -0.000059142 0.000032079 230.19929999999988 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000070402 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7213.inp" -scrdir="/scratch/" chk=000070402-Freq.chk nprocshared=8 mem=31GB #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 000070402 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000748 0.000116 0.020522 0.007271 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.281659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.9082288795 252 580 252 73 73 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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988778 0.000000 2.985512 5.271306 0.000000 5.826970 5.125505 5.168758 0.000000 2.467110 1.560708 3.952474 3.893639 0.000000 2.465793 3.952824 1.560702 3.920299 2.501778 0.000000 4.279138 3.900385 3.897705 1.548296 2.491518 2.489231 0.000000 1.404697 2.638050 2.633257 4.422332 1.445649 1.441973 2.874442 0.000000 3.735979 2.568006 4.389773 2.567254 1.411967 2.829968 1.414806 2.448739 0.000000 3.739943 4.393717 2.570988 2.603153 2.833981 1.416239 1.410462 2.451486 2.406450 0.000000 4.521860 1.557037 6.534564 5.089781 2.585964 5.079642 4.252104 3.954287 2.847667 5.148905 0.000000 3.160763 1.564520 5.680312 6.107100 2.578954 4.561306 4.858356 3.228492 3.639602 5.185962 2.480252 0.000000 3.158260 1.564649 5.679567 6.108078 2.579042 4.560792 4.858842 3.227440 3.640586 5.185936 2.479840 2.588242 0.000000 3.153829 5.677738 1.564592 6.147033 4.558959 2.578559 4.856312 3.222041 5.180765 3.643653 7.024432 5.653911 6.216798 0.000000 3.155259 5.679456 1.564499 6.146255 4.560160 2.578678 4.855845 3.223104 5.181374 3.642808 7.025249 6.220092 5.654948 2.587273 0.000000 4.519312 6.536170 1.557231 5.155548 5.081225 2.587348 4.251144 3.951019 5.148383 2.850441 7.642576 7.027222 7.027443 2.480317 2.480471 0.000000 6.504417 5.409910 6.131102 1.558992 4.416286 4.842602 2.539583 5.147663 3.096409 3.656042 5.110823 6.129519 6.646353 6.820331 7.286527 6.181372 0.000000 6.504743 5.406091 6.135832 1.558938 4.414398 4.845652 2.539941 5.148216 3.093735 3.659521 5.103645 6.640961 6.128655 7.290222 6.825240 6.188515 2.539380 0.000000 6.604824 6.451781 5.210244 1.551116 5.067704 4.336622 2.576934 5.238731 3.896840 2.924335 6.582800 7.368619 7.367698 6.227546 6.224087 4.729903 2.515454 2.515545 0.000000 4.617288 2.725564 5.482421 2.730174 2.156429 3.922797 2.156908 3.436937 1.092843 3.394647 2.365159 3.828744 3.830497 6.239501 6.240314 6.198612 2.912983 2.907373 4.245363 0.000000 4.617721 5.483936 2.727591 2.794864 3.924352 2.158050 2.153292 3.435957 3.394489 1.090375 6.197307 6.242330 6.242150 3.832949 3.831063 2.369073 3.906557 3.911665 2.494544 4.293249 0.000000 4.972611 2.221120 6.718002 4.762171 2.871954 5.227399 4.104436 4.255218 2.801993 5.119588 1.105175 3.477469 2.728670 7.429760 7.110857 7.715316 4.953957 4.461808 6.265674 2.154361 6.114301 0.000000 4.974266 2.221161 6.719423 4.762460 2.872685 5.228722 4.105212 4.256576 2.802177 5.120763 1.105167 2.728725 3.477184 7.111966 7.431794 7.716284 4.469001 4.945150 6.267628 2.153185 6.115627 1.795045 0.000000 5.121828 2.183510 7.421895 6.177525 3.532410 6.029872 5.355347 4.796181 3.947082 6.210526 1.106046 2.676868 2.675747 7.818100 7.818994 8.613215 6.125349 6.117691 7.681066 3.447498 7.271724 1.783956 1.783920 0.000000 2.525881 2.257853 5.165754 6.529539 2.869742 4.299329 5.149196 2.992070 4.111684 5.177197 3.491715 1.103387 2.960875 4.934733 5.650564 6.594261 6.664948 7.197719 7.641481 4.542190 6.183756 4.404564 3.763610 3.719718 0.000000 4.012687 2.203481 6.706931 7.025005 3.537190 5.617792 5.843180 4.241336 4.545578 6.246691 2.699574 1.106737 2.785985 6.651772 7.128321 8.090925 6.983050 7.424146 8.353136 4.560502 7.314659 3.722090 3.052324 2.420141 1.786382 0.000000 3.764541 2.197860 5.876412 5.812937 2.837957 4.706681 4.705142 3.570731 3.575827 5.135721 2.688977 1.105280 3.537470 5.750638 6.661735 7.091417 5.582213 6.495808 7.066195 3.673262 6.140469 3.730126 2.466210 3.001456 1.770396 1.790554 0.000000 2.522932 2.258289 5.165639 6.531422 2.870586 4.299596 5.150587 2.991616 4.113443 5.178087 3.491587 2.960880 1.103418 5.647031 4.936934 6.595384 7.202329 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3.747616 1.785846 1.785628 0.000000 1.011062 3.998818 2.614884 6.413008 3.390434 2.674755 4.877916 2.111606 4.555559 4.076544 5.532716 4.061661 4.057190 2.579505 2.577742 4.164594 7.162920 7.163244 7.000357 5.506775 4.784563 5.961852 5.964556 6.120516 3.277294 4.874742 4.620904 3.271556 4.614081 4.871455 3.239328 3.400139 1.899826 3.393696 3.242747 1.895795 4.568982 4.723946 4.724610 6.976683 7.118107 8.239220 6.977312 8.239455 7.118869 6.836794 6.839346 8.095162 0.000000 1.011009 2.616787 3.995547 6.400567 2.674165 3.388408 4.877461 2.111656 4.071312 4.558633 4.166645 2.585314 2.580148 4.054187 4.054693 5.530110 6.968088 6.966550 7.331521 4.782723 5.506525 4.724500 4.726763 4.572796 1.906260 3.249818 3.402178 1.898638 3.395425 3.246162 4.863697 4.617295 3.266773 4.612286 4.868338 3.268719 6.116518 5.961831 5.960738 6.909897 6.658884 8.057844 6.907181 8.056481 6.657612 7.313486 7.316857 8.364777 1.732944 0.000000 C18H31N 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 0 230.19929999999988 AuxInfo=1/0/N:17,18,19,11,12,13,14,15,16,9,10,7,5,6,8,4,2,3,1/E:(1,2,3)(4,5,6,7,8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:50NCCCC3C3C3C3C3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1s5s6;s5s7;s6s7;s2;s2;s2;s3;s3;s3;s4;s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3553789 0.3466317 0.1996689 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= 15576 NPrTT= 76737 LenC2= 14273 LenP2D= 45031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -757.671476216936 -757.840947727254 -0.169471510318 -758.183683194074 -0.342735466820 -758.175075207520 0.008607986554 -758.203256469491 -0.028181261971 -758.204000915987 -0.000744446496 -758.204018408513 -0.000017492525 -758.204023601912 -0.000005193399 -758.203469742738 0.000553859174 -758.203470422155 -0.000000679417 -758.203470358088 0.000000064067 -758.203470580145 -0.000000222058 -758.203470585209 -0.000000005064 -758.203470585883 -0.000000000674 -758.203470586107 -0.000000000224 -758.203470586112 -0.000000000005 -758.203470586 16 7.539239616320e+02 -4.860198590455e+03 1.797162929358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429511. IVT= 213118 IEndB= 213118 NGot= 4160749568 MDV= 3652417070 LenX= 3652417070 LenY= 3652353125 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= 31878 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= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516230721. 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= 31878 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= 1.31D-14 1.00D-09 XBig12= 3.61D+02 1.17D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.98D+01 2.04D+00. 150 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.53D-01 3.89D-02. 150 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.21D-05 9.27D-04. 64 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.36D-09 5.52D-06. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.08D-13 4.94D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 5.45D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 671 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.719 -1.830 229.614 0.005 -0.001 152.807 411.631 -12.890 382.361 0.012 0.017 250.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3882.700S Fri Jun 9 05:40:36 2017 -13.98960 -9.93182 -9.91751 -9.91677 -9.90506 -9.89098 -9.88958 -9.87959 -9.87950 -9.87918 -9.87912 -9.87898 -9.87806 -9.87733 -9.87510 -9.87448 -9.87151 -9.86993 -9.86991 -0.82777 -0.75692 -0.73981 -0.73051 -0.70341 -0.64434 -0.63320 -0.61374 -0.61314 -0.61057 -0.60722 -0.60326 -0.60141 -0.53959 -0.53835 -0.50699 -0.48660 -0.46345 -0.45043 -0.44604 -0.40906 -0.40218 -0.39207 -0.38791 -0.38633 -0.38616 -0.37628 -0.37593 -0.36559 -0.35755 -0.35286 -0.33968 -0.33545 -0.33227 -0.33105 -0.32555 -0.31760 -0.31572 -0.31316 -0.30592 -0.30499 -0.30351 -0.30346 -0.28827 -0.28215 -0.28204 -0.27881 -0.27630 -0.26930 -0.25646 -0.25265 -0.24347 -0.19583 -0.15154 -0.01218 -0.00027 0.05876 0.07708 0.07833 0.09837 0.10247 0.10827 0.11282 0.11571 0.12009 0.12515 0.12557 0.12832 0.12882 0.13099 0.13856 0.14569 0.14677 0.14896 0.15451 0.15696 0.16060 0.16839 0.16869 0.17403 0.17670 0.17682 0.17773 0.17876 0.18343 0.18932 0.19362 0.19639 0.20403 0.20988 0.21649 0.21711 0.22321 0.22478 0.23475 0.23571 0.24239 0.24753 0.24786 0.25393 0.26795 0.27251 0.27778 0.28877 0.28918 0.29296 0.29713 0.29986 0.30364 0.30438 0.31064 0.31388 0.31663 0.32571 0.33046 0.33823 0.33851 0.34894 0.36857 0.37295 0.37671 0.38316 0.38500 0.39324 0.39403 0.39737 0.39979 0.40520 0.40774 0.41332 0.42056 0.42684 0.44676 0.44850 0.45036 0.46000 0.46563 0.47227 0.47635 0.47651 0.49452 0.50421 0.51136 0.53825 0.55040 0.56110 0.56346 0.58108 0.60275 0.60923 0.61446 0.63250 0.64288 0.65558 0.66043 0.69051 0.69535 0.70889 0.72114 0.77098 0.80135 0.80751 0.81676 0.86272 0.90207 0.91515 0.93236 0.95166 0.95728 0.96218 0.97399 0.98698 0.99263 1.01244 1.03076 1.04006 1.05076 1.07532 1.07864 1.07981 1.08280 1.09586 1.09772 1.10793 1.12418 1.13087 1.14216 1.15466 1.16124 1.16795 1.17256 1.17431 1.17443 1.18614 1.18986 1.19690 1.19843 1.20281 1.23747 1.23832 1.26081 1.26106 1.27028 1.27939 1.28994 1.29222 1.34853 1.35302 1.40225 1.44327 1.45647 1.51095 1.55901 1.58594 22.37968 22.57662 22.58963 22.59537 22.63387 22.63936 22.64127 22.64902 22.65311 22.65990 22.67207 22.68138 22.70962 22.73039 22.74428 22.77935 22.81497 22.87677 31.53821 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.690935 0.089618 0.087036 0.098507 0.329455 0.352062 0.582431 0.097459 -0.655039 -0.674874 -0.756818 -0.715454 -0.715249 -0.715532 -0.715133 -0.755840 -0.707634 -0.707758 -0.753194 0.248141 0.270761 0.220125 0.220056 0.217006 0.209820 0.207587 0.227754 0.209291 0.227819 0.207683 0.207422 0.227300 0.209822 0.227479 0.207502 0.209131 0.216803 0.220342 0.220506 0.220641 0.215159 0.202599 0.220706 0.202626 0.214959 0.215222 0.215066 0.215603 0.296052 0.295908 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 N C C C C C C C C C C C C C C C C C C -0.098975 0.089618 0.087036 0.098507 0.329455 0.352062 0.582431 0.097459 -0.406897 -0.404113 -0.099630 -0.070293 -0.070457 -0.070988 -0.071020 -0.098189 -0.069235 -0.069467 -0.107303 0.00000 -5.95336123e-01 2.60355144e-01 -3.51861802e-03 2.35719063e+02 -1.83021511e+00 2.29614452e+02 4.88673336e-03 -1.01870343e-03 1.52806743e+02 -46.4006 -13.8850 -2.4736 -1.7649 -0.0007 -0.0005 -0.0003 39.8659 66.5696 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 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