Gaussian 09 GINC-KIMIK2022 CBGUSER 000293372 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11372.inp" -scrdir="/scratch/" chk=000293372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000293372 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 16 17 6 16 42 7 17 43 17 19 44 8 9 24 10 11 25 12 26 27 13 28 29 14 30 31 15 32 33 13 34 35 36 37 15 38 39 40 41 18 19 20 21 22 45 23 46 23 47 48 1.238 1.2222 1.488 1.3896 1.0149 1.4886 1.3981 1.0151 1.4289 1.4117 1.051 1.5464 1.5465 1.1214 1.5463 1.5464 1.121 1.5376 1.1047 1.1027 1.5375 1.1048 1.1024 1.5375 1.1029 1.1046 1.5374 1.1046 1.1029 1.542 1.103 1.1033 1.1032 1.1031 1.542 1.1034 1.1029 1.1029 1.1035 1.4854 1.4233 1.4104 1.4181 1.3861 1.0917 1.3831 1.0988 1.4079 1.0866 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 7 7 17 17 17 19 3 3 3 8 8 9 4 4 4 10 10 11 6 6 6 12 12 26 6 6 6 13 13 28 7 7 7 14 14 30 7 7 7 15 15 32 8 8 8 13 13 34 9 9 9 12 12 36 10 10 10 15 15 38 11 11 11 14 14 40 1 1 3 2 2 4 16 16 19 5 5 18 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 42 42 17 43 43 19 44 44 8 9 24 9 24 24 10 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 3 18 18 4 5 5 19 20 20 18 21 21 22 45 45 23 46 46 23 47 47 22 48 48 121.606 116.428 121.9644 120.4149 116.887 122.6848 125.5139 118.6924 115.7915 110.2804 110.3306 108.1717 105.6958 111.2039 111.1683 110.1377 110.2799 108.2401 105.7661 111.2235 111.1983 106.9843 109.4578 112.0862 110.7237 111.8735 105.7473 106.9751 109.433 112.1074 110.713 111.916 105.727 107.0024 112.0459 109.459 111.8393 110.7665 105.7608 106.9799 109.4764 112.0521 110.7698 111.8416 105.7554 107.476 110.8416 110.7965 111.034 110.6464 106.0895 107.463 110.8143 110.8454 110.639 111.0331 106.0896 107.4965 110.7622 110.8567 110.5952 111.0448 106.1272 107.4827 110.8729 110.7473 111.0621 110.5948 106.123 118.9147 123.0559 118.0138 122.4934 123.9655 113.5402 120.9163 120.6727 118.408 119.0662 121.4692 119.4601 121.6328 119.4486 118.9167 120.3832 119.4608 120.1555 119.4684 120.6455 119.8861 120.549 119.8818 119.5678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 16 16 16 42 42 42 6 6 42 42 17 17 17 43 43 43 7 7 43 43 19 19 44 44 17 17 44 44 3 3 3 9 9 9 24 24 24 3 3 3 8 8 8 24 24 24 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 38 38 38 39 39 39 1 1 3 3 16 16 20 20 16 16 19 19 5 5 18 18 18 18 45 45 19 19 46 46 20 20 47 47 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 8 9 24 8 9 24 1 18 1 18 10 11 25 10 11 25 2 5 2 5 2 4 2 4 18 21 18 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 9 36 37 9 36 37 9 36 37 11 40 41 11 40 41 11 40 41 19 20 19 20 5 21 5 21 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 122.5121 -121.0976 0.7008 -57.0331 59.3573 -178.8444 -2.2052 179.1929 177.3147 -1.2872 123.305 -120.3339 1.5139 -57.9908 58.3702 -179.782 -0.6632 179.6671 -179.2899 1.0403 1.1895 -179.1463 -179.3821 0.282 -172.9667 7.803 7.5902 -171.6401 96.6032 -143.3758 -26.3761 -22.6443 97.3766 -145.6237 -143.3982 -23.3773 93.6225 -96.5075 143.5035 26.5318 22.7068 -97.2822 145.7462 143.4839 23.4949 -93.4767 96.8258 -26.0979 -143.0907 -22.3267 -145.2504 97.7568 -143.1714 93.9049 -23.088 -96.5848 143.3312 26.3303 22.4738 -97.6103 145.3889 143.3348 23.2508 -93.7501 14.0478 135.5475 -106.9495 -105.1585 16.3411 133.8441 137.1591 -101.3413 16.1618 -14.2073 106.7835 -135.6998 104.9576 -134.0517 -16.5349 -137.3654 -16.3746 101.1421 13.7598 -107.1674 135.2949 136.8117 15.8845 -101.6531 -105.483 133.5898 16.0521 -14.1434 -135.7008 106.7658 105.1086 -16.4488 -133.9821 -137.1892 101.2534 -16.2799 0.0998 -121.0012 121.4748 -121.2794 117.6196 0.0956 121.1915 0.0905 -117.4335 0.2377 121.6768 -120.7675 121.2699 -117.291 0.2647 -121.1797 0.2593 117.8151 -20.3413 159.0044 158.1985 -22.4558 3.8684 -176.8856 -175.4918 3.7542 178.0692 -2.4423 -2.5689 176.9195 176.7466 -3.0107 -2.4807 177.7619 0.0264 179.963 -179.4648 0.4719 -0.1007 -179.6653 179.6549 0.0903 1.3472 -179.0869 -178.59 0.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14288 LenP2D= 43542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.67D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00086 0.00132 0.00259 0.00379 0.00456 0.00787 0.00878 0.01010 0.01282 0.01553 0.01606 0.01705 0.01892 0.01932 0.01952 0.02004 0.02053 0.02093 0.02106 0.02131 0.02141 0.02158 0.02170 0.02226 0.03056 0.04038 0.04088 0.04137 0.04156 0.04273 0.04591 0.04635 0.04711 0.04730 0.04928 0.04950 0.04980 0.05027 0.05413 0.05492 0.05542 0.05572 0.05696 0.05865 0.05928 0.06456 0.06651 0.07046 0.07084 0.07091 0.07111 0.07194 0.07200 0.07248 0.07460 0.07770 0.08712 0.08757 0.09422 0.09472 0.11337 0.11414 0.13130 0.13375 0.15203 0.15879 0.15970 0.16000 0.16006 0.16124 0.16407 0.18307 0.18588 0.20431 0.20949 0.22002 0.22424 0.22636 0.22707 0.23572 0.24556 0.24915 0.25012 0.25580 0.26181 0.26324 0.26504 0.26752 0.27249 0.27558 0.28024 0.28537 0.28670 0.29034 0.30676 0.31463 0.31775 0.33028 0.33173 0.33182 0.33231 0.33237 0.33297 0.33305 0.33326 0.33345 0.33351 0.33360 0.33366 0.33369 0.33375 0.33434 0.33450 0.33577 0.33642 0.34117 0.34589 0.34646 0.35213 0.36490 0.38195 0.39383 0.40160 0.41071 0.42746 0.43585 0.44144 0.45089 0.45544 0.45772 0.46664 0.46925 0.48205 0.58248 0.78031 0.91294 0.93318 RFO step: Lambda=-8.89527637D-09. 1 2 3 0.00297217 0.00000834 0.00000000 0.00000617 0.00000031 0.00000031 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 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2.08630 2.96681 2.09217 2.08663 2.08691 2.08797 2.82999 2.73216 2.69026 2.69745 2.65467 2.07301 2.65266 2.06313 2.67925 2.06848 2.07093 2.13087 2.06094 2.08998 2.11681 2.06883 2.09693 2.23434 2.10050 1.94810 1.91934 1.95204 1.87750 1.79017 1.98060 1.94503 1.92604 1.96368 1.86616 1.78839 1.97833 1.94330 1.83469 1.88632 1.97172 1.92113 1.97968 1.86887 1.82961 1.89020 1.94986 1.93256 1.98314 1.87720 1.82901 1.96787 1.88989 1.98069 1.91908 1.87575 1.83647 1.89441 1.94572 1.92981 1.98088 1.87562 1.84497 1.93920 1.93750 1.95597 1.93016 1.85770 1.84882 1.92555 1.94444 1.92723 1.95264 1.86624 1.84203 1.93247 1.94582 1.92817 1.95874 1.85815 1.84963 1.94121 1.93250 1.94851 1.92845 1.86481 2.07737 2.13849 2.06715 2.13345 2.18789 1.96182 2.10357 2.11322 2.06639 2.06525 2.13729 2.08064 2.12885 2.09543 2.05838 2.10232 2.05834 2.12250 2.07612 2.10047 2.10656 2.11107 2.07889 2.09313 2.90093 -1.40527 0.73604 -0.18376 1.79323 -2.34864 -0.04623 3.11526 3.03753 -0.08416 2.75961 -1.53799 0.60075 -0.41982 1.56576 -2.57868 -0.02867 3.12080 -3.13183 0.01764 -0.01460 3.11882 3.10121 -0.04855 -3.09173 0.04964 0.07379 -3.06802 1.41333 -2.81861 -0.75408 -0.66569 1.38556 -2.83310 -2.76610 -0.71485 1.34968 -1.38509 2.83440 0.77010 0.67088 -1.39282 2.82607 2.79572 0.73203 -1.33227 1.40591 -0.75650 -2.82960 -0.68876 -2.85117 1.35892 -2.78481 1.33596 -0.73714 -1.42004 2.79701 0.73445 0.64825 -1.41788 2.80274 2.76848 0.70234 -1.36022 0.40782 2.53361 -1.68584 -1.61965 0.50614 2.56987 2.57018 -1.58721 0.47652 -0.42136 1.66461 -2.54856 1.61338 -2.58382 -0.51381 -2.55504 -0.46906 1.60095 0.46789 -1.61892 2.59898 2.62209 0.53528 -1.53000 -1.55972 2.63666 0.57138 -0.36230 -2.48311 1.72939 1.67988 -0.44094 -2.51161 -2.49419 1.66818 -0.40250 0.00971 -2.07516 2.13165 -2.10524 2.09306 0.01669 2.10819 0.02332 -2.05306 -0.06322 2.05290 -2.15755 2.02643 -2.14064 -0.06791 -2.18598 -0.06986 2.00287 -0.20741 2.93277 2.91354 -0.22946 0.04644 -3.09494 -3.09378 0.04803 3.10627 -0.07104 -0.03670 3.06917 3.11541 -0.01924 -0.02640 3.12213 0.00252 3.13474 -3.10407 0.02815 -0.00843 -3.13577 3.12596 -0.00137 0.02069 -3.13528 -3.11150 0.01572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.016724 0.002972 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.630322e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 16 17 6 16 42 7 17 43 17 19 44 8 9 24 10 11 25 12 26 27 13 28 29 14 30 31 15 32 33 13 34 35 36 37 15 38 39 40 41 18 19 20 21 22 45 23 46 23 47 48 1.2956 1.272 1.4811 1.3766 1.0195 1.4761 1.3905 1.0217 1.4088 1.4013 1.0473 1.5469 1.5536 1.1036 1.5474 1.5551 1.103 1.5606 1.1051 1.1057 1.5579 1.1068 1.1022 1.5593 1.1049 1.1056 1.5603 1.1069 1.1026 1.5692 1.104 1.1065 1.1049 1.104 1.57 1.1071 1.1042 1.1043 1.1049 1.4976 1.4458 1.4236 1.4274 1.4048 1.097 1.4037 1.0918 1.4178 1.0946 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 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 6 6 16 7 7 17 17 17 19 3 3 3 8 8 9 4 4 4 10 10 11 6 6 6 12 12 26 6 6 6 13 13 28 7 7 7 14 14 30 7 7 7 15 15 32 8 8 8 13 13 34 9 9 9 12 12 36 10 10 10 15 15 38 11 11 11 14 14 40 1 1 3 2 2 4 16 16 19 5 5 18 18 18 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 42 42 17 43 43 19 44 44 8 9 24 9 24 24 10 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 3 18 18 4 5 5 19 20 20 18 21 21 22 45 45 23 46 46 23 47 47 22 48 48 122.0971 118.0809 119.741 121.2847 118.5348 120.1455 128.0162 120.3486 111.621 109.9582 111.8487 107.575 102.5653 113.4907 111.44 110.3517 112.5056 106.9281 102.4666 113.349 111.3465 105.0855 108.0804 112.982 110.0723 113.4369 107.0905 104.8582 108.2969 111.7081 110.725 113.6198 107.5487 104.7978 112.7497 108.2831 113.4832 109.9575 107.4702 105.2144 108.5424 111.4828 110.5706 113.4985 107.4676 105.6971 111.1372 110.9901 112.0866 110.5752 106.4385 105.9381 110.3543 111.3882 110.4258 111.8593 106.9268 105.5441 110.7246 111.4837 110.4782 112.224 106.4639 105.9743 111.2279 110.7178 111.6454 110.4907 106.8469 119.0318 122.5281 118.4296 122.2377 125.3559 112.4047 120.5256 121.0753 118.3991 118.3284 122.4612 119.2105 121.9714 120.0544 117.9435 120.4531 117.9351 121.6105 118.9524 120.3481 120.6973 120.9567 119.1109 119.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 16 16 16 42 42 42 6 6 42 42 17 17 17 43 43 43 7 7 43 43 19 19 44 44 17 17 44 44 3 3 3 9 9 9 24 24 24 3 3 3 8 8 8 24 24 24 4 4 4 11 11 11 25 25 25 4 4 4 10 10 10 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 38 38 38 39 39 39 1 1 3 3 16 16 20 20 16 16 19 19 5 5 18 18 18 18 45 45 19 19 46 46 20 20 47 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 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 8 9 24 8 9 24 1 18 1 18 10 11 25 10 11 25 2 5 2 5 2 4 2 4 18 21 18 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 9 36 37 9 36 37 9 36 37 11 40 41 11 40 41 11 40 41 19 20 19 20 5 21 5 21 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 166.1602 -80.5757 42.1145 -10.5562 102.7079 -134.6019 -2.649 178.4964 174.0143 -4.8402 158.1472 -88.0923 34.4529 -23.9995 89.7609 -147.6939 -1.6529 178.7957 -179.4719 0.9767 -0.8673 178.6675 177.6424 -2.8229 -177.1217 2.8549 4.2618 -175.7616 80.8338 -161.6552 -43.3442 -38.2832 79.2278 -162.4612 -158.6284 -41.1174 77.1936 -79.4522 162.2962 44.0375 38.3321 -79.9195 161.8218 160.086 41.8343 -76.4244 80.5571 -43.3392 -162.1151 -39.4511 -163.3475 77.8766 -159.5496 76.5541 -42.2218 -81.3247 160.2976 42.1173 37.1743 -81.2035 160.6163 158.6543 40.2766 -77.9036 23.6992 145.5291 -96.2226 -92.4498 29.3801 147.6283 147.5884 -90.5817 27.6666 -23.8306 95.7115 -145.6809 92.7626 -147.6952 -29.0876 -146.085 -26.5429 92.0648 26.7575 -92.8132 148.856 150.1838 30.613 -87.7177 -89.4186 151.0106 32.6799 -20.8202 -142.3403 99.0186 96.1847 -25.3354 -143.9765 -142.9668 95.513 -23.1281 0.1621 -119.3331 121.71 -121.0545 119.4503 0.4933 120.3561 0.8609 -118.0961 -3.5533 117.6981 -123.5405 116.1801 -122.5684 -3.807 -125.1741 -3.9227 114.8387 -11.9573 167.9706 166.8549 -13.2173 2.6747 -177.3026 -177.255 2.7676 177.9578 -4.1 -2.1128 175.8293 178.5015 -1.0936 -1.5222 178.8828 0.1422 179.6044 -177.8416 1.6207 -0.4862 -179.6658 179.0937 -0.0859 1.1943 -179.6327 -178.2661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961599 0.000000 2.303107 6.544975 0.000000 4.020066 2.332093 6.127247 0.000000 2.604199 2.382552 4.232848 2.326234 0.000000 2.795457 7.587637 1.481066 6.766102 5.217467 0.000000 5.467822 2.841846 7.598624 1.476099 3.718912 8.195362 0.000000 4.282824 8.896253 2.480047 8.198335 6.566146 1.546935 9.626501 0.000000 3.335786 8.188875 2.513970 7.249011 5.822579 1.553637 8.644646 2.419197 0.000000 5.979434 4.296397 8.175748 2.482351 4.767927 8.532416 1.547400 9.934656 8.978652 0.000000 6.207802 3.507605 8.386654 2.520829 4.511201 8.974652 1.555118 10.472763 9.188355 2.419044 0.000000 5.060257 9.609001 3.095990 9.068304 7.281064 2.466817 10.524522 1.560625 2.496392 10.955729 11.215594 0.000000 4.570695 9.188161 3.109833 8.523982 6.854569 2.466228 9.952676 2.494570 1.557930 10.403185 10.456383 1.569153 0.000000 6.032505 5.143287 8.323820 3.090351 5.250087 8.515903 2.461374 9.978158 8.701743 1.559292 2.499565 10.893814 10.155953 0.000000 6.236686 4.766617 8.515734 3.147403 5.148675 8.862883 2.475202 10.385572 8.901185 2.491642 1.560335 11.122692 10.250750 1.569979 0.000000 1.295550 5.207847 1.376556 4.816590 2.872523 2.501017 6.292494 3.778541 3.267521 6.976674 7.054148 4.411880 4.134761 7.168354 7.273440 0.000000 3.821018 1.272038 5.618683 1.390511 1.408756 6.527651 2.498822 7.896948 7.097453 3.768925 3.341528 8.664502 8.199649 4.448273 4.259040 4.262711 0.000000 2.451048 4.435939 2.469907 4.739879 2.444702 3.858286 6.160460 4.923488 4.580673 7.121492 6.885275 5.377910 5.173833 7.495528 7.403963 1.497559 3.795337 0.000000 2.942584 3.008629 3.780063 3.682252 1.401278 5.049154 4.999932 6.228058 5.726036 6.128769 5.718196 6.778440 6.481061 6.642247 6.448481 2.555857 2.525818 1.445779 0.000000 3.723473 5.394879 2.901251 6.060183 3.734609 4.373906 7.435450 5.091440 5.067169 8.475113 8.109790 5.261537 5.242825 8.882504 8.710964 2.543667 4.985535 1.423617 2.464710 0.000000 4.366112 2.899007 4.936836 4.399768 2.479572 6.307623 5.479282 7.361085 6.988092 6.788963 6.103199 7.805193 7.575764 7.444831 7.091113 3.854202 3.037066 2.478329 1.427427 2.820129 0.000000 4.917708 5.338190 4.298561 6.515303 4.257103 5.773820 7.760102 6.423491 6.447300 8.956109 8.377541 6.526258 6.538160 9.485681 9.184715 3.842737 5.261970 2.473459 2.856559 1.404795 2.455219 0.000000 5.162037 4.240711 5.134687 5.792734 3.752401 6.599598 6.880768 7.435954 7.284781 8.188336 7.463618 7.692205 7.594268 8.829603 8.445658 4.342242 4.438672 2.845116 2.457465 2.431439 1.403735 1.417795 0.000000 2.535131 7.320044 2.097314 6.245280 4.994247 1.103647 7.616794 2.229816 2.210280 7.793778 8.483974 3.444163 3.432925 7.796164 8.305161 2.669730 6.189218 4.117339 5.088974 4.897460 6.428549 6.269662 6.915740 0.000000 6.022879 2.500913 8.001384 2.084100 3.961755 8.724321 1.102955 10.095195 9.303588 2.227959 2.209889 11.018865 10.553408 3.440451 3.435389 6.688861 2.608569 6.358887 5.082851 7.536726 5.315893 7.693671 6.683728 8.172687 0.000000 4.847293 9.587197 3.399438 8.669639 7.252758 2.162275 10.048868 1.105124 2.787701 10.196171 10.916675 2.200157 3.013986 10.175524 10.704746 4.582586 8.522177 5.844178 7.072654 6.135356 8.272323 7.480209 8.439367 2.440099 10.570513 0.000000 4.609063 8.855788 2.661607 8.338609 6.621664 2.225109 9.760730 1.105662 3.412635 10.106380 10.720084 2.242911 3.432029 10.315450 10.765034 3.938259 7.939480 4.878718 6.170788 4.912212 7.194520 6.149201 7.177745 2.730064 10.119174 1.778193 0.000000 3.920533 8.846273 3.429264 7.655405 6.496512 2.172176 8.984400 2.799202 1.106759 9.139592 9.523274 3.027431 2.207358 8.754638 9.073050 4.116889 7.686911 5.521160 6.576307 6.113223 7.898212 7.503302 8.288728 2.421088 9.714455 2.720046 3.861355 0.000000 2.873056 7.521392 2.688311 6.571912 5.214877 2.212521 7.942356 3.397976 1.102153 8.350422 8.351806 3.425210 2.240052 7.989343 8.049387 2.986509 6.435380 4.213660 5.206945 4.838961 6.471881 6.165989 6.868995 2.683631 8.645337 3.842324 4.289730 1.781922 0.000000 5.652155 4.560302 7.755140 2.663185 4.699431 8.034811 2.222031 9.360844 8.613782 1.104855 3.412644 10.490189 10.062944 2.241671 3.439787 6.647258 3.896153 6.907789 6.036131 8.273237 6.800717 8.839277 8.168390 7.215561 2.720382 9.562232 9.476141 8.731534 8.103160 0.000000 7.054222 4.850972 9.222030 3.402815 5.688815 9.603256 2.165678 10.985088 10.079446 1.105588 2.776834 12.031483 11.502209 2.197851 2.982125 8.013835 4.562288 8.077116 7.005421 9.397134 7.527203 9.785217 8.922107 8.849795 2.447097 11.238301 11.118168 10.233924 9.455262 1.782259 0.000000 7.266588 4.049694 9.420856 3.430339 5.432506 10.039847 2.176817 11.525042 10.287846 2.814624 1.106933 12.289210 11.551544 3.059410 2.207641 8.077689 4.153915 7.824805 6.582354 9.005270 6.807491 9.164140 8.146704 9.532600 2.416890 11.969663 11.734800 10.622000 9.456239 3.871928 2.725689 0.000000 6.021413 3.117974 8.095296 2.684569 4.179787 8.797601 2.211376 10.299799 8.944104 3.393837 1.102649 10.915460 10.107135 3.413561 2.241092 6.740921 3.088504 6.423100 5.230556 7.552813 5.495025 7.730784 6.794472 8.435638 2.690332 10.833050 10.558223 9.377934 8.051012 4.284573 3.835426 1.781537 0.000000 6.073897 10.694912 4.167272 10.088721 8.357595 3.376859 11.533717 2.212919 3.269536 11.896773 12.228809 1.104018 2.232458 11.794924 12.071716 5.490406 9.732476 6.476327 7.876949 6.321695 8.898835 7.551476 8.752309 4.227383 12.048612 2.396113 2.804188 3.510433 4.260576 11.397879 12.973227 13.308310 11.953995 0.000000 5.336927 9.521368 3.151851 9.251690 7.280717 3.033178 10.725596 2.212894 3.252346 11.288458 11.423327 1.106465 2.215139 11.324102 11.470226 4.452871 8.687076 5.136023 6.578497 4.737521 7.445621 5.881767 7.146804 4.072738 11.134318 3.068225 2.446284 3.982518 3.999399 10.851263 12.348298 12.474844 11.048872 1.770449 0.000000 4.614305 8.863845 3.156564 8.427829 6.617676 3.019313 9.861300 3.240904 2.201202 10.463512 10.276994 2.212028 1.104864 10.234486 10.170914 4.019748 7.969064 4.797265 6.099057 4.693077 7.068393 5.889513 6.975658 4.045568 10.423544 3.963228 3.999975 3.066631 2.429774 10.213826 11.555330 11.358787 9.819128 2.962497 2.343647 0.000000 5.453295 10.117285 4.184964 9.340500 7.790476 3.380296 10.735410 3.270661 2.213711 11.119375 11.158807 2.229604 1.104022 10.748612 10.834215 5.153065 9.100191 6.218359 7.486672 6.297084 8.591483 7.565700 8.620114 4.219016 11.399054 3.500050 4.264174 2.408605 2.814533 10.799756 12.224025 12.262376 10.818052 2.395347 2.955531 1.774789 0.000000 5.286212 5.365106 7.563006 3.102053 4.964071 7.621878 2.994600 9.073073 7.757138 2.208826 3.224161 9.991773 9.241855 1.107119 2.215116 6.496435 4.447280 7.014673 6.346869 8.425355 7.323693 9.170429 8.669071 6.875644 4.037626 9.214205 9.468527 7.741085 7.080158 2.451831 3.075102 3.988167 3.942651 10.855931 10.486456 9.389347 9.795412 0.000000 7.002973 6.167233 9.284205 4.163650 6.340661 9.375275 3.389645 10.811616 9.525565 2.216258 3.302080 11.758365 11.010249 1.104200 2.235052 8.176231 5.526093 8.567054 7.736364 9.962629 8.536953 10.583568 9.925312 8.602027 4.247512 10.928883 11.171093 9.483320 8.838689 2.789024 2.412201 3.588509 4.279190 12.619262 12.244478 11.143428 11.549178 1.771412 0.000000 7.292780 5.660967 9.568491 4.216387 6.212274 9.883304 3.371383 11.411187 9.841146 3.237415 2.214058 12.114034 11.181991 2.227885 1.104345 8.334972 5.280235 8.453935 7.482084 9.737197 8.055478 10.171557 9.394630 9.328787 4.197135 11.706651 11.824127 9.971922 8.961233 4.241072 3.420605 2.392419 2.835757 13.047998 12.479643 11.091122 11.713911 2.977768 2.395997 0.000000 5.678625 4.884601 7.925742 3.248842 4.868767 8.232632 3.061453 9.772995 8.121603 3.268789 2.208002 10.401573 9.432196 2.213622 1.104908 6.722819 4.229300 6.929508 6.107264 8.215485 6.847373 8.765875 8.144873 7.753444 4.081593 10.105831 10.234108 8.296798 7.214116 4.049898 3.956267 3.057908 2.425846 11.338267 10.765861 9.324041 9.964710 2.345096 2.939835 1.774166 0.000000 3.219751 6.964411 1.019538 6.835473 4.774858 2.157449 8.305037 2.558688 3.147497 8.970349 9.111560 2.930446 3.277831 9.205626 9.351613 2.080099 6.169970 2.632527 4.048222 2.539618 4.986145 3.866284 4.907832 2.916971 8.613322 3.620111 2.453512 4.111382 3.436698 8.548228 9.990157 10.117666 8.761342 3.984922 2.642329 3.180568 4.378903 8.490478 10.189376 10.409950 8.778354 0.000000 3.427394 3.241420 5.654366 1.021680 2.476298 6.104528 2.159518 7.560574 6.529032 2.606292 3.067490 8.467612 7.887695 2.872378 3.199041 4.422044 2.098631 4.663009 3.872804 6.059905 4.854929 6.721529 6.195814 5.506080 2.956782 7.945698 7.783781 6.836025 5.875724 2.573147 3.676109 4.059577 3.310085 9.448965 8.755854 7.890184 8.653806 2.529819 3.930462 4.300695 3.114751 6.461816 0.000000 1.683549 3.304103 3.658117 2.497828 1.047323 4.428862 3.973333 5.855072 4.977780 4.748527 4.762182 6.626194 6.139594 5.024976 5.085979 2.326420 2.138322 2.492621 2.035186 3.907462 3.355125 4.725349 4.491318 4.115755 4.434576 6.455760 6.023880 5.563953 4.377934 4.572809 5.770330 5.773535 4.547553 7.673702 6.762851 6.022029 7.032340 4.530557 6.084476 6.171005 4.691194 4.374304 2.199283 0.000000 4.041742 6.445566 2.586422 6.927787 4.626816 3.956138 8.345513 4.419778 4.595349 9.300785 9.014902 4.384327 4.496716 9.624593 9.501241 2.767261 5.947621 2.189596 3.465073 1.096990 3.916141 2.149676 3.415843 4.678070 8.511994 5.509705 4.246914 5.670785 4.539546 9.046592 10.262435 9.950987 8.472820 5.403954 3.744524 3.926582 5.541360 9.074975 10.685150 10.528907 8.937575 1.934070 6.810922 4.614726 0.000000 5.017973 2.140533 5.891566 4.089580 2.699866 7.203435 4.930761 8.321896 7.865824 6.335369 5.500790 8.827989 8.548654 7.092058 6.660215 4.717855 2.706079 3.456856 2.165557 3.911720 1.091763 3.452810 2.183795 7.219217 4.617016 9.189006 8.162210 8.722979 7.287235 6.455107 6.957874 6.077801 4.887031 9.925125 8.509106 8.057304 9.545592 7.132234 8.159983 7.567204 6.549199 6.016036 4.747360 3.718545 5.007715 0.000000 5.869121 6.346119 4.941786 7.605250 5.351231 6.378178 8.833761 6.825016 7.014315 10.044857 9.423230 6.754607 6.876303 10.575155 10.245608 4.716615 6.338452 3.461965 3.950951 2.173799 3.447128 1.094590 2.189240 6.986466 8.736463 7.912807 6.490623 8.097569 6.814149 9.924635 10.862522 10.188894 8.740866 7.708674 5.965872 6.160097 7.868667 10.255180 11.674023 11.218117 9.807273 4.329892 7.814133 5.797741 2.472159 4.361095 0.000000 6.237379 4.647776 6.204675 6.487794 4.636050 7.676281 7.430390 8.460955 8.353294 8.807413 7.947577 8.670841 8.599438 9.518296 9.052933 5.438001 5.100718 3.940975 3.444505 3.426617 2.160613 2.182073 1.095889 8.001877 7.109221 9.477804 8.155928 9.368654 7.929153 8.846792 9.452576 8.520497 7.234275 9.712015 8.059621 7.932344 9.613570 9.455366 10.602948 9.949443 8.813742 5.918497 7.004833 5.462851 4.319823 2.509278 2.523385 0.000000 0.3586973 0.1212476 0.0955923 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14510 LenP2D= 44292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.79805510438 -1013.75060280694 0.047452297438 -1014.17737815693 -0.426775349984 -1014.18484262517 -0.007464468245 -1014.28999401601 -0.105151390838 -1014.32954013819 -0.039546122182 -1014.33044853416 -0.000908395966 -1014.33075243121 -0.000303897053 -1014.33079562971 -0.000043198500 -1014.33045121636 0.000344413353 -1014.33045023973 0.000000976632 -1014.33045227918 -0.000002039452 -1014.33045243687 -0.000000157694 -1014.33045251229 -0.000000075417 -1014.33045251704 -0.000000004749 -1014.33045251774 -0.000000000700 -1014.33045251777 -0.000000000032 -1014.33045251778 -0.000000000011 -1014.33045252 18 1.009983501959e+03 -6.090929325435e+03 2.202845858652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04389281e-01 -1.41407491e+00 1.17974380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 0.055109052 -0.025849539 -0.029705346 0.012855302 0.060977910 0.019410239 0.005594070 -0.005277732 -0.005667086 0.001735219 0.012994631 0.003912193 0.012157267 -0.006287446 -0.002585149 0.008775190 0.007999467 -0.004281164 -0.012144994 0.003689937 0.003078797 0.008623038 -0.006100412 0.002701749 0.001991347 -0.004878335 -0.009830750 0.004739687 0.005403306 0.009064429 0.003171778 0.010145400 -0.004550833 -0.005499351 -0.004215603 0.011254731 -0.012796908 -0.002474323 -0.002276308 0.006929103 -0.010846330 0.003570655 0.005006665 -0.005746622 -0.010991727 -0.046991838 0.014409045 0.026290103 -0.015666537 -0.060947730 -0.018356886 -0.004675015 -0.002666797 0.000073057 0.017066697 -0.005717599 -0.005547570 -0.005190351 -0.009864450 0.001455146 0.017332230 0.007618112 -0.000786888 -0.007406731 0.011108755 0.002623931 -0.010423332 0.007200259 0.003192922 -0.009058708 0.009770251 0.006335651 -0.006776788 -0.012421501 -0.003644484 -0.000214125 -0.001412324 -0.001336204 0.001899654 0.001893947 -0.001333778 0.000801975 -0.001664699 0.000596224 0.002342087 0.001911397 -0.000584323 -0.002562012 0.001992142 0.000121388 0.001533374 0.001140065 -0.000817781 0.001768079 0.000507160 0.001012214 -0.002368699 0.001391453 0.001673065 -0.000289877 -0.000619195 0.001222481 -0.000907858 0.000952987 0.001233214 -0.001508383 0.001142484 0.000365446 -0.001239021 -0.000351284 -0.000533306 -0.000475569 -0.001677219 0.000039125 0.001012044 -0.000999801 0.000614944 0.000766794 -0.000279941 -0.001290867 -0.000601953 -0.001273487 -0.000918083 -0.001606526 0.004401312 0.002973146 -0.003880695 -0.004738261 -0.001118207 -0.006603688 0.011425170 0.004295337 -0.003097935 -0.001068054 -0.001080274 -0.004269259 -0.005390053 -0.000714021 -0.005542572 0.001825028 0.000586715 0.000588069 0.002868522 0.000254132 0.060977910 0.011893739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.35184206763 -1014.35186837906 -0.000026311434 -1014.35186836038 0.000000018681 -1014.35186840758 -0.000000047201 -1014.35186842378 -0.000000016202 -1014.35186842617 -0.000000002385 -1014.35186842625 -0.000000000087 -1014.35186842627 -0.000000000012 -1014.35186843 8 1.009237793169e+03 -6.118888700220e+03 2.217137873416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742240 -18.716708 -14.030785 -14.013245 -14.009852 -10.014557 -10.009944 -9.957325 -9.943095 -9.927940 -9.922883 -9.916826 -9.907506 -9.906404 -9.903566 -9.902801 -9.897029 -9.894458 -9.893212 -9.892642 -9.891935 -9.886925 -9.882085 -0.952876 -0.943938 -0.855709 -0.847828 -0.831257 -0.772578 -0.754768 -0.740389 -0.692648 -0.674180 -0.649741 -0.647527 -0.635928 -0.633508 -0.585524 -0.575246 -0.548172 -0.537972 -0.521406 -0.515616 -0.511266 -0.501137 -0.487758 -0.481494 -0.454581 -0.443089 -0.438558 -0.426982 -0.423311 -0.410835 -0.408220 -0.398180 -0.389219 -0.386668 -0.382033 -0.376784 -0.366963 -0.360543 -0.355654 -0.337121 -0.328493 -0.326951 -0.317569 -0.313611 -0.308740 -0.305637 -0.305322 -0.304658 -0.301479 -0.299455 -0.295175 -0.293950 -0.290799 -0.281764 -0.272366 -0.263723 -0.231300 -0.221582 -0.219372 -0.202946 -0.195651 -0.181654 -0.073428 -0.035293 0.011480 0.027575 0.038794 0.057021 0.080219 0.088225 0.091613 0.097608 0.100868 0.102656 0.110106 0.110841 0.113968 0.117160 0.121014 0.124914 0.131921 0.133034 0.136694 0.139087 0.145481 0.151837 0.155425 0.162272 0.163992 0.166556 0.180043 0.186579 0.189143 0.195831 0.197458 0.198258 0.207470 0.210931 0.214525 0.219008 0.225743 0.233047 0.233771 0.245320 0.246855 0.252337 0.255701 0.260070 0.264358 0.267742 0.270271 0.272301 0.279506 0.281920 0.283937 0.288446 0.291817 0.293262 0.299744 0.300653 0.305450 0.307354 0.315112 0.318654 0.331876 0.335267 0.340483 0.344347 0.347739 0.351402 0.355137 0.361919 0.365711 0.372054 0.382851 0.388736 0.391683 0.393981 0.407412 0.409659 0.413702 0.417095 0.422943 0.431457 0.435607 0.437570 0.440120 0.445344 0.450696 0.454774 0.462632 0.465648 0.467795 0.469434 0.477254 0.484808 0.499118 0.507333 0.514597 0.529315 0.531257 0.547323 0.555848 0.567149 0.577254 0.600046 0.604925 0.610821 0.618149 0.624819 0.634714 0.641074 0.667679 0.685896 0.700630 0.710943 0.765149 0.772855 0.783924 0.806128 0.829063 0.841504 0.854057 0.871786 0.885344 0.910349 0.927166 0.935470 0.936214 0.950088 0.955331 0.958774 0.963500 0.979670 0.987689 1.002732 1.008684 1.016009 1.017240 1.024596 1.034785 1.049354 1.051157 1.055146 1.061321 1.101535 1.107518 1.121741 1.128839 1.139150 1.142164 1.149722 1.151941 1.168254 1.185770 1.195941 1.213236 1.231154 1.249434 1.255190 1.267695 1.283739 1.293021 1.321222 1.361799 1.373161 1.438735 1.470660 1.474909 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13246 0.85928 0.95914 0.88704 1.05804 1.25255 1.08223 0.27961 0.43530 0.41934 1.13249 0.85923 0.96833 0.86018 1.29212 1.01771 1.07981 0.44340 0.23447 0.41869 1.15915 0.83111 0.82380 0.72748 1.01018 0.96382 1.13872 0.19049 0.14195 0.41532 1.15913 0.83118 0.81943 0.72142 0.95848 0.96500 1.19570 0.13037 0.14333 0.50423 1.15909 0.83113 0.81740 0.75971 0.95103 1.03687 1.14792 0.11997 0.21012 0.46876 1.17440 0.81412 0.73681 0.55216 0.94716 0.74104 0.88913 0.13806 0.01661 0.04636 1.17440 0.81413 0.73580 0.55059 0.75934 0.92112 0.89861 -0.00076 0.12779 0.07345 1.17431 0.81419 0.72341 0.64804 0.84360 0.92073 0.89262 0.07634 0.26094 0.16234 1.17433 0.81420 0.72736 0.62337 0.86555 0.91214 0.87380 0.09582 0.21012 0.14633 1.17431 0.81419 0.72411 0.64169 0.90105 0.86216 0.89258 0.19186 0.12414 0.16440 1.17433 0.81419 0.72732 0.62094 0.92238 0.87680 0.85026 0.23636 0.11548 0.09965 1.17433 0.81429 0.72505 0.61354 0.88440 0.91980 0.83982 0.13882 0.25922 0.07852 1.17432 0.81429 0.72478 0.61697 0.85185 0.92549 0.86968 0.09829 0.23100 0.11784 1.17433 0.81428 0.72499 0.61620 0.91794 0.88953 0.83583 0.26025 0.14931 0.07350 1.17433 0.81429 0.72468 0.61669 0.91551 0.84682 0.88311 0.21476 0.09736 0.13940 1.17452 0.81394 0.78668 0.24530 0.82390 0.91379 0.75261 0.05637 0.05390 0.15001 1.17447 0.81438 0.79107 0.13255 0.85202 0.86286 0.78214 0.13348 0.04435 0.16028 1.17425 0.81388 0.73898 0.51107 0.91190 0.87586 0.84188 -0.15034 -0.03852 0.25000 1.17441 0.81391 0.76490 0.35675 0.84019 0.93918 0.78055 -0.06768 -0.09902 0.18118 1.17438 0.81401 0.75046 0.55535 0.91511 0.93185 0.76540 0.07263 0.08068 0.25800 1.17434 0.81405 0.75189 0.55348 0.95622 0.90729 0.76701 0.08890 0.08969 0.23675 1.17437 0.81416 0.74965 0.53343 0.93018 0.90913 0.77981 0.13065 0.01887 0.25063 1.17443 0.81409 0.75743 0.53897 0.91541 0.94339 0.73835 -0.03412 0.13666 0.23786 0.51493 0.21289 0.51455 0.21513 0.51373 0.26505 0.51385 0.25158 0.51419 0.27694 0.51308 0.23402 0.51374 0.25086 0.51386 0.27415 0.51441 0.27883 0.51314 0.24293 0.51566 0.25721 0.51678 0.26914 0.51593 0.26076 0.51559 0.26491 0.51661 0.27052 0.51577 0.26043 0.51596 0.26812 0.51610 0.26103 0.49728 0.19156 0.49610 0.19836 0.46062 0.17771 0.52002 0.28860 0.50306 0.18123 0.51593 0.25632 0.51559 0.25521 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 O O N N 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 -0.364996 -0.306424 -0.402015 -0.428279 -0.502019 -0.055839 -0.054462 -0.516509 -0.443017 -0.490489 -0.437706 -0.447796 -0.424527 -0.456162 -0.426948 0.228987 0.252407 0.071039 0.315627 -0.317866 -0.339629 -0.290878 -0.222489 0.272183 0.270321 0.221216 0.234567 0.208867 0.252896 0.235396 0.211993 0.206760 0.243922 0.227129 0.214074 0.223317 0.219497 0.212872 0.223804 0.215913 0.222866 0.311162 0.305534 0.361670 0.191371 0.315708 0.227750 0.229200 0.00000 -1.04253352e+00 -1.60882841e+00 3.06995568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6499 -4.0892 0.7803 4.9348 -111.8856 -136.7666 -138.7428 -1.9852 -7.7528 -3.4050 17.2461 -7.6349 -9.6111 -1.9852 -7.7528 -3.4050 -69.2032 36.0096 -87.7560 -100.0720 0.5912 -18.0244 -34.9230 14.4510 -15.0828 4.9293 -8953.7411 -4327.1626 -1070.1986 -1169.2855 823.9582 -1239.8828 169.3416 980.3901 178.3705 -2308.2046 -1774.9136 -947.4886 40.4253 284.1676 -379.8707 0 -1014.3518684 7.146E-9 9.451E-6 12.8220331,-5.676396,-7.1456371,-1.4759415,-5.7640297,-2.5315388 C01 [X(C18H25N3O2)] -1.0425335 -1.6088284 0.3069956 @ 0.000010182 -0.000006927 -0.000002135 -0.000004251 0.000002030 -0.000000019 0.000021142 0.000010357 -0.000002591 0.000007359 0.000002420 -0.000013888 -0.000010325 0.000002032 -0.000034464 -0.000009125 -0.000008282 -0.000014641 -0.000002230 0.000000292 0.000000686 0.000017701 -0.000005606 0.000029647 0.000016997 0.000002523 0.000015048 -0.000003794 -0.000001459 0.000007513 0.000007867 0.000007793 0.000009273 -0.000018136 -0.000002671 -0.000041555 -0.000009320 0.000000631 0.000036246 0.000015176 0.000004217 0.000008633 -0.000010654 -0.000013898 -0.000005238 -0.000020171 -0.000007122 0.000011916 0.000001501 0.000000559 0.000006924 -0.000001848 0.000010629 0.000000923 0.000003217 -0.000006328 0.000019493 0.000003077 -0.000005556 -0.000013164 0.000000423 -0.000001433 -0.000025023 -0.000002867 0.000003917 -0.000007784 -0.000004719 0.000002073 -0.000008019 0.000000899 0.000005348 0.000002864 -0.000003279 0.000002694 -0.000002450 -0.000005093 0.000005928 0.000003646 -0.000002748 0.000008239 -0.000001008 -0.000000248 -0.000003352 0.000005378 0.000000720 -0.000004453 0.000001387 0.000001106 0.000004000 0.000006370 -0.000001194 0.000004109 0.000000495 -0.000003652 -0.000001029 -0.000003410 -0.000001548 -0.000004955 -0.000002086 0.000005611 -0.000000873 0.000008076 -0.000000235 0.000000602 0.000005927 0.000004568 -0.000006055 -0.000007374 0.000005244 -0.000004382 -0.000001544 -0.000002725 0.000003312 0.000009022 -0.000001449 -0.000003656 0.000008110 0.000007253 -0.000001495 0.000009192 0.000007673 -0.000004278 0.000002297 -0.000004886 -0.000002699 -0.000005219 -0.000000819 0.000001757 0.000011149 -0.000000904 0.000007622 0.000005011 -0.000002984 0.000003365 -0.000004170 -0.000001488 0.000000449 -0.000001739 -0.000003194 -0.000000330 -0.000011618 -0.000003833 -0.000000060 -0.000016090 290.21149999999983 AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000293372 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13103.inp" -scrdir="/scratch/" chk=000293372-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 000293372 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000385 0.000082 0.080199 0.025021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.574706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.1612075238 280 652 280 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 48 48 48 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 0 290.21149999999983 AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961598 0.000000 2.303107 6.544974 0.000000 4.020066 2.332093 6.127246 0.000000 2.604199 2.382552 4.232849 2.326233 0.000000 2.795457 7.587636 1.481066 6.766103 5.217467 0.000000 5.467822 2.841846 7.598624 1.476099 3.718911 8.195363 0.000000 4.282825 8.896253 2.480048 8.198335 6.566146 1.546935 9.626502 0.000000 3.335786 8.188874 2.513970 7.249011 5.822579 1.553637 8.644646 2.419197 0.000000 5.979434 4.296397 8.175748 2.482350 4.767926 8.532416 1.547400 9.934656 8.978651 0.000000 6.207802 3.507605 8.386654 2.520829 4.511200 8.974652 1.555118 10.472764 9.188355 2.419044 0.000000 5.060257 9.609001 3.095991 9.068305 7.281064 2.466817 10.524523 1.560625 2.496392 10.955729 11.215594 0.000000 4.570695 9.188161 3.109834 8.523982 6.854570 2.466228 9.952677 2.494570 1.557930 10.403184 10.456384 1.569153 0.000000 6.032506 5.143287 8.323820 3.090351 5.250086 8.515903 2.461374 9.978158 8.701743 1.559291 2.499565 10.893814 10.155953 0.000000 6.236687 4.766617 8.515734 3.147403 5.148674 8.862884 2.475202 10.385572 8.901185 2.491642 1.560336 11.122693 10.250751 1.569979 0.000000 1.295549 5.207846 1.376556 4.816590 2.872523 2.501017 6.292494 3.778541 3.267521 6.976673 7.054149 4.411880 4.134761 7.168354 7.273440 0.000000 3.821018 1.272038 5.618683 1.390511 1.408756 6.527651 2.498822 7.896948 7.097453 3.768924 3.341528 8.664502 8.199649 4.448272 4.259040 4.262711 0.000000 2.451048 4.435939 2.469907 4.739880 2.444703 3.858285 6.160460 4.923488 4.580672 7.121492 6.885275 5.377910 5.173833 7.495528 7.403964 1.497559 3.795338 0.000000 2.942583 3.008629 3.780063 3.682251 1.401278 5.049153 4.999932 6.228059 5.726036 6.128769 5.718196 6.778441 6.481061 6.642247 6.448481 2.555857 2.525818 1.445779 0.000000 3.723472 5.394879 2.901251 6.060183 3.734609 4.373905 7.435449 5.091440 5.067168 8.475113 8.109790 5.261537 5.242825 8.882504 8.710964 2.543667 4.985535 1.423616 2.464710 0.000000 4.366111 2.899006 4.936836 4.399768 2.479572 6.307623 5.479282 7.361086 6.988092 6.788962 6.103198 7.805193 7.575764 7.444830 7.091113 3.854202 3.037066 2.478329 1.427427 2.820129 0.000000 4.917708 5.338190 4.298561 6.515303 4.257103 5.773820 7.760102 6.423491 6.447300 8.956108 8.377541 6.526258 6.538160 9.485681 9.184715 3.842737 5.261970 2.473458 2.856560 1.404795 2.455220 0.000000 5.162036 4.240710 5.134687 5.792734 3.752401 6.599598 6.880768 7.435954 7.284780 8.188336 7.463618 7.692206 7.594268 8.829603 8.445658 4.342242 4.438672 2.845115 2.457465 2.431439 1.403735 1.417795 0.000000 2.535132 7.320044 2.097314 6.245280 4.994247 1.103648 7.616794 2.229816 2.210280 7.793777 8.483974 3.444163 3.432926 7.796163 8.305161 2.669731 6.189218 4.117339 5.088974 4.897460 6.428549 6.269662 6.915740 0.000000 6.022879 2.500913 8.001384 2.084100 3.961754 8.724320 1.102954 10.095195 9.303587 2.227959 2.209889 11.018865 10.553408 3.440450 3.435389 6.688861 2.608568 6.358887 5.082851 7.536726 5.315892 7.693671 6.683728 8.172686 0.000000 4.847293 9.587197 3.399438 8.669638 7.252758 2.162275 10.048868 1.105124 2.787701 10.196170 10.916675 2.200158 3.013986 10.175524 10.704746 4.582586 8.522177 5.844178 7.072654 6.135356 8.272323 7.480210 8.439368 2.440099 10.570512 0.000000 4.609063 8.855787 2.661607 8.338608 6.621664 2.225108 9.760729 1.105662 3.412634 10.106379 10.720084 2.242911 3.432029 10.315450 10.765033 3.938259 7.939479 4.878718 6.170788 4.912211 7.194520 6.149202 7.177745 2.730064 10.119174 1.778193 0.000000 3.920534 8.846273 3.429264 7.655405 6.496512 2.172177 8.984400 2.799202 1.106759 9.139592 9.523274 3.027432 2.207358 8.754637 9.073050 4.116889 7.686911 5.521160 6.576306 6.113223 7.898212 7.503302 8.288728 2.421088 9.714454 2.720046 3.861355 0.000000 2.873055 7.521391 2.688311 6.571912 5.214876 2.212521 7.942355 3.397976 1.102153 8.350421 8.351805 3.425211 2.240053 7.989343 8.049386 2.986508 6.435379 4.213660 5.206944 4.838960 6.471881 6.165988 6.868994 2.683632 8.645336 3.842324 4.289730 1.781923 0.000000 5.652156 4.560302 7.755140 2.663185 4.699430 8.034811 2.222031 9.360844 8.613782 1.104855 3.412644 10.490189 10.062944 2.241671 3.439787 6.647259 3.896152 6.907789 6.036130 8.273236 6.800716 8.839277 8.168390 7.215561 2.720382 9.562232 9.476141 8.731534 8.103160 0.000000 7.054222 4.850972 9.222029 3.402815 5.688814 9.603256 2.165678 10.985088 10.079445 1.105588 2.776833 12.031483 11.502209 2.197851 2.982125 8.013835 4.562288 8.077116 7.005420 9.397133 7.527203 9.785216 8.922107 8.849795 2.447096 11.238301 11.118168 10.233923 9.455261 1.782259 0.000000 7.266589 4.049695 9.420857 3.430339 5.432506 10.039848 2.176818 11.525043 10.287846 2.814625 1.106933 12.289212 11.551545 3.059411 2.207641 8.077690 4.153916 7.824806 6.582354 9.005270 6.807492 9.164140 8.146705 9.532601 2.416891 11.969663 11.734800 10.622001 9.456239 3.871928 2.725689 0.000000 6.021413 3.117974 8.095296 2.684569 4.179787 8.797602 2.211375 10.299800 8.944104 3.393837 1.102649 10.915461 10.107136 3.413561 2.241092 6.740921 3.088504 6.423100 5.230556 7.552813 5.495025 7.730784 6.794472 8.435638 2.690332 10.833050 10.558223 9.377934 8.051011 4.284573 3.835426 1.781537 0.000000 6.073897 10.694911 4.167272 10.088721 8.357595 3.376859 11.533717 2.212919 3.269536 11.896773 12.228809 1.104018 2.232458 11.794924 12.071716 5.490406 9.732476 6.476327 7.876948 6.321694 8.898835 7.551476 8.752309 4.227383 12.048611 2.396114 2.804188 3.510434 4.260576 11.397879 12.973227 13.308311 11.953995 0.000000 5.336927 9.521367 3.151852 9.251690 7.280717 3.033178 10.725596 2.212894 3.252346 11.288458 11.423327 1.106466 2.215139 11.324102 11.470226 4.452871 8.687076 5.136023 6.578497 4.737521 7.445621 5.881766 7.146804 4.072739 11.134317 3.068226 2.446285 3.982518 3.999399 10.851263 12.348298 12.474845 11.048872 1.770449 0.000000 4.614305 8.863845 3.156564 8.427829 6.617676 3.019313 9.861300 3.240904 2.201202 10.463512 10.276994 2.212028 1.104864 10.234486 10.170914 4.019747 7.969064 4.797265 6.099057 4.693077 7.068393 5.889514 6.975658 4.045568 10.423544 3.963228 3.999975 3.066631 2.429774 10.213826 11.555330 11.358788 9.819128 2.962497 2.343647 0.000000 5.453295 10.117284 4.184964 9.340500 7.790476 3.380296 10.735409 3.270660 2.213711 11.119374 11.158807 2.229604 1.104022 10.748612 10.834215 5.153064 9.100190 6.218359 7.486671 6.297083 8.591483 7.565700 8.620114 4.219016 11.399053 3.500049 4.264173 2.408605 2.814533 10.799756 12.224025 12.262376 10.818052 2.395348 2.955531 1.774789 0.000000 5.286213 5.365107 7.563007 3.102054 4.964071 7.621879 2.994600 9.073073 7.757138 2.208826 3.224162 9.991774 9.241855 1.107119 2.215116 6.496436 4.447280 7.014674 6.346869 8.425356 7.323693 9.170429 8.669072 6.875644 4.037626 9.214205 9.468527 7.741085 7.080158 2.451831 3.075101 3.988168 3.942651 10.855932 10.486456 9.389347 9.795412 0.000000 7.002973 6.167233 9.284205 4.163650 6.340660 9.375275 3.389646 10.811617 9.525566 2.216258 3.302081 11.758366 11.010250 1.104200 2.235053 8.176232 5.526093 8.567055 7.736364 9.962629 8.536953 10.583568 9.925312 8.602027 4.247512 10.928883 11.171093 9.483321 8.838689 2.789024 2.412201 3.588509 4.279190 12.619263 12.244478 11.143429 11.549178 1.771412 0.000000 7.292779 5.660967 9.568490 4.216387 6.212273 9.883304 3.371382 11.411186 9.841146 3.237414 2.214058 12.114034 11.181991 2.227885 1.104345 8.334972 5.280235 8.453935 7.482084 9.737197 8.055477 10.171556 9.394630 9.328787 4.197134 11.706650 11.824126 9.971921 8.961232 4.241072 3.420604 2.392419 2.835756 13.047998 12.479643 11.091122 11.713910 2.977768 2.395997 0.000000 5.678625 4.884601 7.925742 3.248843 4.868767 8.232633 3.061453 9.772996 8.121603 3.268789 2.208002 10.401574 9.432197 2.213622 1.104908 6.722819 4.229301 6.929509 6.107264 8.215485 6.847374 8.765875 8.144874 7.753444 4.081593 10.105831 10.234108 8.296798 7.214116 4.049897 3.956267 3.057908 2.425846 11.338267 10.765861 9.324042 9.964710 2.345096 2.939835 1.774165 0.000000 3.219750 6.964410 1.019538 6.835473 4.774858 2.157448 8.305037 2.558688 3.147496 8.970348 9.111560 2.930446 3.277831 9.205625 9.351613 2.080099 6.169970 2.632527 4.048222 2.539618 4.986145 3.866284 4.907832 2.916971 8.613321 3.620111 2.453512 4.111381 3.436697 8.548228 9.990157 10.117667 8.761342 3.984921 2.642328 3.180568 4.378903 8.490478 10.189376 10.409949 8.778354 0.000000 3.427394 3.241420 5.654366 1.021680 2.476298 6.104528 2.159518 7.560574 6.529032 2.606291 3.067490 8.467613 7.887695 2.872378 3.199041 4.422045 2.098631 4.663009 3.872804 6.059905 4.854929 6.721530 6.195814 5.506080 2.956782 7.945698 7.783781 6.836025 5.875723 2.573147 3.676109 4.059577 3.310085 9.448965 8.755854 7.890184 8.653806 2.529819 3.930461 4.300694 3.114750 6.461816 0.000000 1.683549 3.304103 3.658117 2.497828 1.047323 4.428862 3.973333 5.855073 4.977780 4.748527 4.762182 6.626195 6.139595 5.024976 5.085979 2.326421 2.138322 2.492621 2.035185 3.907462 3.355125 4.725349 4.491318 4.115756 4.434576 6.455761 6.023880 5.563954 4.377933 4.572809 5.770330 5.773535 4.547553 7.673702 6.762851 6.022029 7.032339 4.530558 6.084477 6.171004 4.691195 4.374304 2.199284 0.000000 4.041741 6.445566 2.586422 6.927787 4.626816 3.956137 8.345512 4.419778 4.595349 9.300785 9.014902 4.384327 4.496716 9.624593 9.501241 2.767261 5.947620 2.189596 3.465073 1.096990 3.916141 2.149677 3.415843 4.678070 8.511994 5.509705 4.246914 5.670785 4.539546 9.046591 10.262434 9.950987 8.472820 5.403953 3.744523 3.926582 5.541359 9.074975 10.685150 10.528907 8.937575 1.934070 6.810922 4.614725 0.000000 5.017973 2.140532 5.891566 4.089580 2.699866 7.203435 4.930761 8.321896 7.865823 6.335368 5.500789 8.827990 8.548654 7.092058 6.660215 4.717856 2.706078 3.456856 2.165557 3.911721 1.091763 3.452811 2.183796 7.219218 4.617015 9.189006 8.162210 8.722979 7.287234 6.455106 6.957873 6.077801 4.887030 9.925125 8.509107 8.057305 9.545591 7.132234 8.159982 7.567203 6.549199 6.016036 4.747360 3.718544 5.007715 0.000000 5.869120 6.346119 4.941786 7.605250 5.351232 6.378177 8.833761 6.825016 7.014314 10.044857 9.423230 6.754607 6.876303 10.575156 10.245608 4.716615 6.338452 3.461964 3.950952 2.173799 3.447129 1.094590 2.189240 6.986466 8.736463 7.912807 6.490623 8.097569 6.814148 9.924635 10.862522 10.188894 8.740866 7.708673 5.965872 6.160097 7.868666 10.255181 11.674024 11.218117 9.807274 4.329892 7.814134 5.797741 2.472159 4.361096 0.000000 6.237378 4.647776 6.204675 6.487795 4.636051 7.676281 7.430390 8.460955 8.353294 8.807414 7.947577 8.670841 8.599438 9.518296 9.052934 5.438001 5.100719 3.940975 3.444505 3.426617 2.160614 2.182073 1.095889 8.001877 7.109221 9.477804 8.155928 9.368653 7.929153 8.846792 9.452576 8.520498 7.234275 9.712014 8.059621 7.932344 9.613569 9.455366 10.602948 9.949443 8.813743 5.918497 7.004834 5.462850 4.319823 2.509279 2.523385 0.000000 C18H25N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:12,13,14,15,22,23,8,9,10,11,20,21,6,7,18,19,16,17,3,4,5,1,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48O1O1NNNCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s7;s7;s8;s9s12;s10;s11s14;s1s3;s2s4s5;s16;s5s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s5;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586973 0.1212476 0.0955923 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= 17766 NPrTT= 89811 LenC2= 14510 LenP2D= 44292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.83655602212 -1013.72242645609 0.114129566028 -1014.17312087691 -0.450694420821 -1014.20896587206 -0.035844995148 -1014.33994911651 -0.130983244446 -1014.35024053497 -0.010291418462 -1014.35148969506 -0.001249160096 -1014.35171170929 -0.000222014226 -1014.35175760221 -0.000045892923 -1014.35178261092 -0.000025008711 -1014.35178222401 0.000000386918 -1014.35178316020 -0.000000936196 -1014.35178329507 -0.000000134869 -1014.35178332565 -0.000000030580 -1014.35178332828 -0.000000002627 -1014.35178332861 -0.000000000333 -1014.35178332862 -0.000000000011 -1014.35178332863 -0.000000000010 -1014.35178333 18 1.009238132655e+03 -6.118888975575e+03 2.217137852067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945439. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.28D+02 1.41D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.69D+02 3.24D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 4.71D-01 4.92D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.07D-04 8.40D-04. 79 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.34D-08 1.72D-05. 7 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.27D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 7.56D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.214 8.495 254.744 1.918 7.771 143.142 489.484 17.443 470.696 5.426 20.923 223.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4779.500S 2018-04-24T00:12:55.000+02:00 -18.74223 -18.71672 -14.03078 -14.01324 -14.00985 -10.01456 -10.00995 -9.95733 -9.94309 -9.92794 -9.92289 -9.91684 -9.90752 -9.90641 -9.90357 -9.90281 -9.89702 -9.89445 -9.89322 -9.89263 -9.89192 -9.88691 -9.88208 -0.95287 -0.94394 -0.85571 -0.84783 -0.83126 -0.77258 -0.75477 -0.74038 -0.69265 -0.67418 -0.64974 -0.64753 -0.63592 -0.63351 -0.58553 -0.57525 -0.54817 -0.53797 -0.52141 -0.51562 -0.51127 -0.50113 -0.48776 -0.48150 -0.45458 -0.44309 -0.43855 -0.42698 -0.42329 -0.41084 -0.40822 -0.39818 -0.38922 -0.38667 -0.38203 -0.37679 -0.36696 -0.36054 -0.35565 -0.33712 -0.32850 -0.32695 -0.31757 -0.31361 -0.30874 -0.30564 -0.30533 -0.30466 -0.30148 -0.29946 -0.29518 -0.29394 -0.29079 -0.28177 -0.27236 -0.26372 -0.23130 -0.22158 -0.21937 -0.20295 -0.19566 -0.18166 -0.07343 -0.03529 0.01148 0.02758 0.03880 0.05703 0.08022 0.08822 0.09164 0.09761 0.10087 0.10265 0.11010 0.11084 0.11397 0.11715 0.12101 0.12491 0.13192 0.13304 0.13669 0.13909 0.14548 0.15184 0.15543 0.16227 0.16399 0.16656 0.18005 0.18659 0.18914 0.19584 0.19746 0.19827 0.20745 0.21093 0.21452 0.21901 0.22573 0.23305 0.23377 0.24531 0.24686 0.25233 0.25568 0.26006 0.26433 0.26773 0.27027 0.27233 0.27951 0.28192 0.28393 0.28845 0.29181 0.29325 0.29975 0.30064 0.30543 0.30736 0.31512 0.31867 0.33187 0.33528 0.34052 0.34435 0.34774 0.35140 0.35517 0.36191 0.36573 0.37206 0.38286 0.38873 0.39164 0.39398 0.40736 0.40966 0.41370 0.41708 0.42296 0.43146 0.43560 0.43757 0.44012 0.44535 0.45070 0.45478 0.46263 0.46564 0.46778 0.46943 0.47725 0.48482 0.49913 0.50734 0.51459 0.52931 0.53125 0.54734 0.55587 0.56715 0.57725 0.60007 0.60493 0.61082 0.61818 0.62481 0.63474 0.64110 0.66768 0.68590 0.70062 0.71094 0.76516 0.77286 0.78391 0.80617 0.82907 0.84152 0.85407 0.87180 0.88535 0.91034 0.92717 0.93548 0.93621 0.95009 0.95534 0.95879 0.96352 0.97969 0.98769 1.00274 1.00868 1.01602 1.01724 1.02459 1.03479 1.04935 1.05115 1.05515 1.06132 1.10154 1.10754 1.12175 1.12883 1.13915 1.14217 1.14972 1.15194 1.16825 1.18577 1.19594 1.21319 1.23115 1.24943 1.25520 1.26770 1.28375 1.29300 1.32121 1.36179 1.37316 1.43872 1.47065 1.47493 1.48566 1.51339 1.54215 1.72753 1.75933 22.30124 22.41899 22.46851 22.48273 22.52627 22.57861 22.59442 22.60617 22.60896 22.61796 22.61978 22.64779 22.66170 22.67341 22.67616 22.68410 22.70365 22.78322 31.49986 31.50890 31.55571 41.56621 41.58615 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 O O N N 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 -0.365025 -0.306447 -0.402069 -0.428418 -0.501994 -0.055524 -0.054324 -0.516691 -0.442944 -0.490593 -0.437758 -0.447952 -0.424382 -0.456015 -0.426735 0.229078 0.252514 0.070800 0.315592 -0.317708 -0.339635 -0.290903 -0.222432 0.272148 0.270371 0.221263 0.234592 0.208803 0.252831 0.235381 0.211992 0.206733 0.243894 0.227156 0.214118 0.223271 0.219453 0.212796 0.223766 0.215845 0.222788 0.311150 0.305520 0.361641 0.191376 0.315720 0.227775 0.229182 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 O O N N N C C C C C C C C C C C C C C C C C C -0.365025 -0.306447 -0.090918 -0.122898 -0.140354 0.216624 0.216047 -0.060836 0.018689 -0.043220 0.012869 -0.006678 0.018343 -0.019454 0.011898 0.229078 0.252514 0.070800 0.315592 -0.126333 -0.023915 -0.063128 0.006750 0.00000 1.60019026e+00 -1.09056066e+00 -1.44178671e-01 3.00213821e+02 8.49488728e+00 2.54743513e+02 1.91801161e+00 7.77075236e+00 1.43142070e+02 -28.7260 -18.9396 -2.2653 -0.0008 -0.0005 0.0001 5.3996 6.4886 16.8385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.6719 -17.0192 15.8800 25.9653 39.1798 42.2850 48.4880 57.9888 70.6500 96.0402 107.2844 129.9058 156.3578 167.3805 217.4617 234.6245 251.1173 279.8340 307.3499 366.2637 379.7736 389.6295 397.9001 423.7122 445.5060 459.4348 500.1055 504.4059 533.1920 595.8900 620.4023 626.4684 659.3812 675.9824 677.0853 694.2706 714.4735 733.4435 747.6499 775.9776 786.4215 792.6664 801.5654 805.1730 819.7732 843.6607 875.8554 879.9260 881.2679 888.8117 891.5392 902.1641 904.0520 922.6433 933.1805 942.4911 944.8583 989.8421 1003.9227 1005.0553 1021.2281 1021.9328 1045.0352 1048.6109 1065.5932 1069.0832 1082.1663 1082.3241 1097.6432 1148.1703 1151.8240 1152.5222 1178.2632 1181.5889 1182.8378 1205.3385 1206.0481 1213.3076 1220.1039 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