Gaussian 09 GINC-KIMIK2030 CBGUSER 000050910 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,22,23,11,12,18,19,16,17,10,20,8,9,15,6,7,21,13,14,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:47O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s16;s17;s18s19;s3s5s20;s5;s5;s22;s23;s6;s7;s8;s9;s10;s10;s11;s12;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16033.inp" -scrdir="/scratch/" chk=000050910.chk nprocshared=4 mem=7GB #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 000050910 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 13 14 21 13 14 15 21 22 23 7 8 13 26 9 14 27 10 11 28 10 12 29 30 31 12 32 33 16 17 18 34 19 35 20 36 20 37 21 24 38 39 25 40 41 42 43 44 45 46 47 1.2243 1.2246 1.2382 1.3927 1.3932 1.4344 1.4069 1.4561 1.4614 1.5421 1.5453 1.506 1.096 1.5467 1.5065 1.0956 1.5337 1.5134 1.0907 1.5346 1.5132 1.0905 1.0946 1.0983 1.3429 1.0782 1.0781 1.3959 1.3958 1.3948 1.0855 1.3949 1.0853 1.3948 1.087 1.395 1.0869 1.4545 1.5192 1.0961 1.0948 1.5191 1.0957 1.0931 1.0949 1.0917 1.0949 1.0927 1.0915 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 21 21 22 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 30 8 8 12 9 9 11 1 1 4 2 2 4 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 5 5 5 5 24 24 38 5 5 5 25 25 40 22 22 22 42 42 43 23 23 23 45 45 46 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 15 15 22 23 23 8 13 26 13 26 26 9 14 27 14 27 27 10 11 28 11 28 28 10 12 29 12 29 29 9 30 31 30 31 31 12 32 32 11 33 33 4 6 6 4 7 7 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 19 21 21 5 20 20 24 38 39 38 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 113.0144 123.6558 123.3141 122.1685 122.1672 115.6644 103.1122 105.0621 111.9949 113.9429 113.049 109.2938 102.8588 104.9888 112.3892 113.4308 113.203 109.5544 102.2949 106.8424 116.9927 98.1145 114.6741 115.5401 102.2082 107.0685 116.9742 98.1447 114.5777 115.497 93.6119 113.9052 113.3768 113.9657 113.3569 108.2372 107.1819 126.2272 126.5006 107.1809 126.2226 126.5145 129.7899 121.742 108.446 129.5733 121.8849 108.4467 120.0482 120.0846 119.8671 120.0661 122.069 117.8291 120.0674 122.2093 117.6778 119.9996 119.4078 120.5907 119.9914 119.3203 120.6782 120.0084 120.0125 119.979 124.0788 116.9703 118.9471 111.1801 108.1334 110.4106 108.424 111.3014 107.2359 111.1836 109.7467 110.2401 110.4667 109.0439 106.0303 111.4546 112.0115 109.873 108.1121 108.0609 107.1529 111.3206 113.0443 109.7587 107.6556 106.6813 108.1256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 14 14 15 15 13 13 15 15 13 13 14 14 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 8 8 26 26 6 6 6 14 14 14 27 27 27 6 6 9 9 27 27 6 6 6 11 11 11 28 28 28 6 6 10 10 28 28 7 7 7 12 12 12 29 29 29 7 7 10 10 29 29 8 8 32 32 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 19 19 5 5 5 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 1 6 1 6 2 7 2 7 16 17 16 17 3 20 3 20 24 38 39 24 38 39 25 40 41 25 40 41 9 14 27 9 14 27 9 14 27 10 11 28 10 11 28 10 11 28 1 4 1 4 1 4 10 12 29 10 12 29 10 12 29 2 4 2 4 2 4 9 30 31 9 30 31 9 30 31 12 32 12 32 12 32 8 30 31 8 30 31 8 30 31 11 33 11 33 11 33 9 33 9 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 21 19 21 18 21 18 21 3 5 3 5 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -179.6752 -1.3926 1.7267 -179.9907 -174.3023 2.1406 4.3013 -179.2558 -149.9964 29.9479 31.5477 -148.508 -0.0051 179.2607 179.9954 -0.7388 -90.0009 28.9168 145.9523 89.9986 -151.0837 -34.0482 89.9939 -147.4892 -31.0614 -90.0056 32.5113 148.9391 0.3943 -118.5104 122.4748 120.0112 1.1065 -117.9083 -121.4518 119.6435 0.6287 35.0246 -67.5033 161.2172 -78.2646 179.2075 47.9279 156.1572 53.6292 -77.6503 178.5265 0.0782 -69.3539 112.1978 58.1861 -120.2621 -35.6632 66.9319 -161.6511 77.1702 179.7653 -48.8176 -157.1922 -54.597 76.82 174.8315 -1.9397 63.293 -113.4782 -64.2683 118.9605 -55.3029 62.9371 -172.6936 54.0032 172.2432 -63.3875 177.0115 -64.7485 59.6208 70.0213 -106.6921 -35.5179 147.7686 -157.894 25.3925 55.5799 -62.6101 172.9872 -53.9519 -172.1419 63.4554 -176.883 64.927 -59.4757 -70.2041 106.6653 35.3058 -147.8249 157.5653 -25.5654 0.1168 -176.7408 176.8187 -0.0389 179.96 2.1856 0.0155 -177.7589 -179.9525 2.5583 -0.008 -177.4973 -0.0182 -179.5137 177.8491 -1.6463 0.0033 -178.8489 177.6045 -1.2477 0.0134 -179.946 179.5029 -0.4566 -0.006 179.9535 178.8304 -1.2101 -90.6813 90.001 89.3593 -89.9585 51.3121 -69.9636 171.0646 -67.4312 171.2931 52.3214 174.8518 53.5761 -65.3956 75.0333 -46.2881 -167.0873 -47.0669 -168.3883 70.8125 -163.2121 75.4665 -45.3327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15296 LenP2D= 47707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00372 0.00417 0.00569 0.00596 0.00848 0.01033 0.01190 0.01230 0.01367 0.01612 0.01646 0.01741 0.01879 0.01894 0.01997 0.02030 0.02120 0.02139 0.02150 0.02172 0.02176 0.02192 0.02227 0.02563 0.02842 0.03027 0.03298 0.03886 0.04133 0.04398 0.04514 0.04569 0.04826 0.04885 0.04913 0.05054 0.05269 0.05449 0.05511 0.05567 0.05621 0.05641 0.05691 0.05745 0.05822 0.06779 0.07135 0.08066 0.08155 0.09557 0.09607 0.09883 0.11515 0.11820 0.12845 0.13167 0.15165 0.15685 0.15802 0.15845 0.15920 0.15969 0.16004 0.16046 0.16065 0.16105 0.16167 0.16189 0.16933 0.20222 0.21883 0.22336 0.22560 0.22934 0.23148 0.23553 0.23703 0.24035 0.24299 0.24697 0.24928 0.25010 0.25085 0.25289 0.25652 0.26304 0.26475 0.27405 0.27911 0.30332 0.30598 0.30937 0.31057 0.32197 0.33861 0.34054 0.34094 0.34166 0.34184 0.34225 0.34242 0.34282 0.34307 0.34356 0.34531 0.34554 0.34701 0.34742 0.34754 0.34861 0.35143 0.35162 0.35354 0.35414 0.36219 0.36233 0.36357 0.36755 0.37614 0.39957 0.41007 0.41724 0.42379 0.43208 0.45569 0.46153 0.46388 0.46469 0.47218 0.51013 0.52623 0.86683 0.91814 0.93444 RFO step: Lambda=-1.00022468D-07. 1 2 0.00072814 0.00000038 0.00000031 0.00000011 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 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-0.00016 -0.00010 -0.00010 -0.00016 -0.00010 -0.00050 -0.00012 -0.00055 -0.00016 -0.00054 -0.00016 0.00009 0.00004 0.00008 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00002 0.00021 0.00005 0.00017 0.00001 0.00015 -0.00002 0.00000 0.00004 0.00005 -0.00012 -0.00007 -0.00007 0.00002 0.00007 0.00007 0.00024 0.00012 0.00025 0.00012 0.00013 0.00000 -0.00025 -0.00011 -0.00008 0.00006 0.00015 0.00013 0.00016 0.00015 0.00003 -0.00013 0.00002 -0.00014 -0.00013 -0.00010 -0.00011 -0.00009 -0.00024 -0.00015 -0.00008 0.00001 -0.00008 0.00014 -0.00011 0.00011 0.00027 0.00007 0.00018 -0.00002 -0.00024 0.00034 -0.00003 0.00055 -0.00043 -0.00039 -0.00037 -0.00041 -0.00037 -0.00035 -0.00058 -0.00054 -0.00052 0.00053 0.00055 0.00056 0.00043 0.00045 0.00045 0.00041 0.00043 0.00043 2.36753 2.36561 2.41393 2.71325 2.71601 2.72568 2.63427 2.81321 2.80102 2.93870 3.00739 2.88504 2.08155 3.00625 2.88511 2.08175 2.95152 2.90192 2.07668 2.95178 2.90180 2.07629 2.08798 2.08139 2.58012 2.06526 2.06521 2.67964 2.67736 2.65917 2.06286 2.66156 2.06308 2.67853 2.06808 2.67945 2.06900 2.85350 2.91500 2.08898 2.08862 2.91641 2.09791 2.08104 2.08376 2.08724 2.08967 2.08738 2.08712 2.08890 1.94663 2.16716 2.16933 2.03233 2.18663 2.04284 1.80059 1.84280 2.00705 1.97320 1.93589 1.90283 1.80298 1.84271 2.00544 1.97004 1.93614 1.90480 1.75532 1.83344 1.97981 1.74940 2.06175 2.04435 1.75496 1.83280 1.97967 1.74920 2.06068 2.04645 1.63964 1.99503 1.95889 1.99181 1.95834 1.90931 1.87462 2.17613 2.22887 1.87427 2.17643 2.22886 2.18188 2.20469 1.89661 2.18227 2.20488 1.89595 2.09716 2.09288 2.09311 2.08865 2.09727 2.09696 2.08987 2.09831 2.09494 2.11276 2.09917 2.07119 2.11094 2.07687 2.09485 2.07023 2.05624 2.15182 2.11016 2.08519 2.08775 1.97077 1.88637 1.87681 1.90405 1.93101 1.89281 1.98553 1.88542 1.89877 1.90405 1.92337 1.86237 1.91938 1.94530 1.92108 1.89930 1.88650 1.89103 1.94487 1.94250 1.91921 1.88310 1.88273 1.88942 -3.13376 0.01187 0.01927 -3.11829 -3.13943 -0.01119 -0.00929 3.11895 -2.52635 0.62549 0.62811 -2.50322 -0.06399 3.06357 2.84941 -0.30621 -1.38434 0.72354 2.76367 1.96610 -2.20921 -0.16908 2.13944 -2.02709 -0.01175 -1.23158 0.88508 2.90042 -0.00150 -2.07364 2.10975 2.07315 0.00101 -2.09878 -2.11170 2.09934 -0.00045 0.63178 -1.17862 2.85062 -1.34992 3.12287 0.86892 2.78972 0.97932 -1.27463 3.13811 -0.00758 -1.18911 1.94838 0.97271 -2.17299 -0.62911 1.18080 -2.84632 1.35244 -3.12084 -0.86477 -2.78673 -0.97682 1.27925 3.13391 0.00588 1.17666 -1.95137 -0.98473 2.17043 -0.99985 1.07233 -3.02340 0.87782 2.95000 -1.14573 3.11991 -1.09109 1.09637 1.23300 -1.82374 -0.58180 2.64464 -2.83523 0.39121 0.99836 -1.07646 3.02236 -0.87851 -2.95333 1.14550 -3.12249 1.08588 -1.09848 -1.23058 1.82555 0.58362 -2.64344 2.83687 -0.39019 -0.00115 -3.05393 3.05224 -0.00053 -3.13597 -0.02072 -0.00463 3.11061 -3.12617 0.00216 0.02566 -3.12920 -0.02985 3.09824 3.13809 -0.01701 -0.01273 -3.11946 -3.14108 0.03537 0.04236 3.08137 -3.08594 -0.04693 -0.02088 -3.05391 3.08549 0.05246 -0.70534 2.45008 2.32850 -0.79926 1.05987 -1.04807 3.13644 -1.03791 3.13734 1.03866 -3.11880 1.05644 -1.04223 1.03722 -1.06562 3.12397 -1.06901 3.11133 1.01773 -3.10826 1.07208 -1.02151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.004254 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.766204e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 24 24 25 25 25 13 14 21 13 14 15 21 22 23 7 8 13 26 9 14 27 10 11 28 10 12 29 30 31 12 32 33 16 17 18 34 19 35 20 36 20 37 21 24 38 39 25 40 41 42 43 44 45 46 47 1.2528 1.2518 1.2774 1.4358 1.4372 1.4424 1.394 1.4887 1.4822 1.5551 1.5915 1.5267 1.1015 1.5909 1.5267 1.1016 1.5618 1.5356 1.0989 1.562 1.5355 1.0987 1.1049 1.1014 1.3653 1.0929 1.0929 1.418 1.4168 1.4072 1.0916 1.4084 1.0917 1.4174 1.0944 1.4179 1.0949 1.51 1.5425 1.1055 1.1052 1.5433 1.1102 1.1012 1.1027 1.1045 1.1058 1.1046 1.1045 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 21 21 22 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 30 8 8 12 9 9 11 1 1 4 2 2 4 4 4 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 5 5 5 5 24 24 38 5 5 5 25 25 40 22 22 22 42 42 43 23 23 23 45 45 46 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 14 15 15 22 23 23 8 13 26 13 26 26 9 14 27 14 27 27 10 11 28 11 28 28 10 12 29 12 29 29 9 30 31 30 31 31 12 32 32 11 33 33 4 6 6 4 7 7 16 17 17 18 34 34 19 35 35 20 36 36 20 37 37 19 21 21 5 20 20 24 38 39 38 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.5328 124.1658 124.298 116.4397 125.3009 117.0375 103.1669 105.5833 114.9982 113.0511 110.9171 109.0277 103.3015 105.5795 114.905 112.8741 110.9331 109.1377 100.5689 105.0532 113.4344 100.2335 118.1285 117.1322 100.5519 105.0042 113.425 100.227 118.0689 117.2555 93.9446 114.3083 112.2335 114.1244 112.2044 109.3946 107.4084 124.6856 127.7006 107.3869 124.704 127.702 125.0141 126.3161 108.6695 125.0369 126.3277 108.6307 120.1605 119.9105 119.9264 119.6718 120.164 120.1469 119.7375 120.2284 120.0299 121.0512 120.2679 118.6764 120.9506 118.9965 120.0229 118.615 117.8294 123.2743 120.8968 119.4712 119.6276 112.9227 108.084 107.5347 109.0856 110.6426 108.4448 113.7539 108.0268 108.8007 109.0933 110.2023 106.7048 109.9693 111.4658 110.0668 108.8213 108.0883 108.3464 111.4307 111.2938 109.9636 107.8974 107.8719 108.2569 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 14 14 15 15 13 13 15 15 13 13 14 14 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 8 8 26 26 6 6 6 14 14 14 27 27 27 6 6 9 9 27 27 6 6 6 11 11 11 28 28 28 6 6 10 10 28 28 7 7 7 12 12 12 29 29 29 7 7 10 10 29 29 8 8 32 32 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 19 19 5 5 5 38 38 38 39 39 39 5 5 5 40 40 40 41 41 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 1 6 1 6 2 7 2 7 16 17 16 17 3 20 3 20 24 38 39 24 38 39 25 40 41 25 40 41 9 14 27 9 14 27 9 14 27 10 11 28 10 11 28 10 11 28 1 4 1 4 1 4 10 12 29 10 12 29 10 12 29 2 4 2 4 2 4 9 30 31 9 30 31 9 30 31 12 32 12 32 12 32 8 30 31 8 30 31 8 30 31 11 33 11 33 11 33 9 33 9 33 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 21 19 21 18 21 18 21 3 5 3 5 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -179.5087 0.6673 1.1401 -178.6839 -179.8945 -0.6377 -0.5443 178.7125 -144.7402 35.8479 35.9903 -143.4215 -3.6908 175.5394 163.2536 -17.5161 -79.2315 41.5358 158.4224 112.714 -126.5187 -9.6321 122.6172 -116.114 -0.6395 -70.5084 50.7604 166.2349 -0.0955 -118.8185 120.8707 118.7672 0.0442 -120.2666 -121.0016 120.2754 -0.0354 36.2082 -67.5208 163.3346 -77.3313 178.9398 49.7952 159.8522 56.1233 -73.0213 179.7605 -0.4183 -68.1733 111.6479 55.6871 -124.4917 -36.0381 67.6658 -163.0746 77.4947 -178.8014 -49.5418 -159.6619 -55.958 73.3016 179.5885 0.3438 67.4488 -111.7959 -56.3899 124.3655 -57.2927 61.4379 -173.2322 50.2943 169.0249 -65.6452 178.756 -62.5134 62.8164 70.6339 -104.4953 -33.3447 151.5261 -162.4553 22.4155 57.2019 -61.6791 173.1659 -50.3279 -169.2089 65.6361 -178.9066 62.2124 -62.9426 -70.5211 104.5894 33.4248 -151.4646 162.533 -22.3564 -0.0519 -174.971 174.8855 -0.0336 -179.6862 -1.195 -0.2745 178.2167 -179.1181 0.1312 1.4687 -179.282 -1.7027 177.5218 179.8058 -0.9697 -0.7153 -178.7229 -179.966 2.0263 2.4316 176.5415 -176.805 -2.6951 -1.2121 -174.9804 176.7753 3.0069 -40.3991 140.3596 133.4151 -45.8262 60.7508 -60.0278 179.7258 -59.4443 179.7771 59.5307 -178.6607 60.5607 -59.6857 59.3978 -61.0874 178.9583 -61.2744 178.2405 58.2862 -178.1137 61.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.195125 11.395603 11.765166 11.069264 11.719623 9.735615 11.354011 13.558430 13.894481 8.169589 6.660348 6.298892 4.201063 3.102180 2.557332 4.069713 4.415525 1.794919 0.000000 10.209205 10.514817 4.003131 9.731789 3.473603 11.958509 12.046192 12.590581 12.710129 12.082502 14.038780 14.103195 10.518228 10.669689 8.314999 7.942394 7.488730 6.639076 6.095562 5.565641 4.162324 2.184676 4.468934 1.105808 4.559234 12.619166 12.752573 12.512441 12.738447 10.998415 12.660641 14.905059 15.024971 8.793463 8.058097 6.592014 5.607913 2.506760 2.531332 4.703795 5.431227 1.787704 1.792117 0.000000 7.828432 9.802336 5.028887 8.224474 2.819420 10.052229 10.607898 10.666746 11.427376 10.599237 12.174540 12.580634 8.531038 9.503181 6.969253 7.096637 5.840458 6.138792 4.631252 4.802545 4.112475 2.934016 2.201723 3.239274 1.104584 10.511185 11.350911 10.338419 11.786848 9.618791 11.242871 12.849152 13.601384 8.115498 6.082074 6.583812 3.832749 4.001387 2.511390 2.541091 3.108884 4.064167 2.619134 3.887240 0.000000 6.274053 8.444700 4.777032 6.744274 2.829923 8.477821 9.078478 8.981070 9.803159 8.893476 10.503041 10.933904 6.977765 8.049343 5.578646 5.965612 4.312623 5.243141 3.249702 3.862129 3.683770 3.629628 2.199910 3.811487 1.104467 9.001101 9.893520 8.630991 10.195397 7.917671 9.501266 11.183633 11.973045 7.040399 4.406581 5.931985 2.286265 4.654845 3.693101 3.105211 2.552061 4.224434 3.133403 4.751310 1.785997 0.000000 6.623303 9.282255 5.731751 7.416594 3.475302 8.987158 9.731999 9.639470 10.646567 9.807784 11.121983 11.658439 7.481928 8.790589 6.326601 6.660600 5.203010 5.973833 4.285465 4.746186 4.568001 4.171485 2.183707 4.784969 1.105399 9.312825 10.441162 9.235846 11.148089 8.925901 10.505252 11.698375 12.690136 7.666691 5.294334 6.589768 3.574756 5.130313 3.791836 2.500008 2.514311 5.447635 4.229727 5.559951 1.786461 1.790727 0.000000 0.6466251 0.0880577 0.0820960 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15109 LenP2D= 46854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.46497179092 -1108.05313845862 0.411833332301 -1108.79424688765 -0.741108429029 -1108.79400283974 0.000244047914 -1108.92932096886 -0.135318129121 -1109.03218123937 -0.102860270513 -1109.03752143238 -0.005340193009 -1109.03896571927 -0.001444286891 -1109.03911733907 -0.000151619795 -1109.03912382023 -0.000006481164 -1109.03928247054 -0.000158650312 -1109.03928909893 -0.000006628387 -1109.03928451102 0.000004587909 -1109.03929090458 -0.000006393561 -1109.03929106576 -0.000000161179 -1109.03929107156 -0.000000005800 -1109.03929107181 -0.000000000246 -1109.03929107189 -0.000000000080 -1109.03929107192 -0.000000000031 -1109.03929107 19 1.105394772748e+03 -6.886875303899e+03 2.521359732048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30229142e-01 1.10985369e+00 -1.24329813e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031002877 0.035318414 0.011258282 0.022900157 -0.040886486 -0.001952858 0.027363770 -0.029292421 0.036338881 0.038070681 -0.004252893 0.004949852 -0.014269594 -0.015519281 -0.007113778 -0.004600331 -0.004631534 -0.011879165 -0.003618910 0.008637184 -0.007869483 -0.008174274 0.017288715 0.017519360 -0.011322812 -0.021317243 0.010594637 0.015050012 -0.003649722 0.011719105 -0.007074872 0.015818073 -0.003699807 -0.009243104 -0.011626590 -0.008489746 -0.036403665 -0.004838194 -0.011247090 -0.035451783 0.012399163 -0.001059800 -0.009790414 0.001987262 -0.000856796 0.001245139 -0.010967346 -0.012979048 -0.000132720 0.008731697 0.015732350 -0.003583205 -0.005190558 -0.004368692 -0.003604474 0.004629463 0.003698212 -0.007133557 0.010561398 -0.013588771 0.023552213 0.020696388 -0.024979558 0.000781674 -0.010755562 0.014716983 -0.011009201 0.001530222 0.002507652 0.010519164 0.005650760 0.004527150 0.001824518 0.015337295 -0.008289931 -0.000798504 0.006213500 0.000177146 -0.002486973 -0.004665277 -0.002457765 0.003939119 0.007793285 -0.002225213 0.002626251 -0.007124836 -0.004833400 0.008052103 -0.001653774 0.002875553 -0.001846565 0.000129842 -0.000194958 -0.005400026 0.008876826 -0.001605667 -0.006958265 -0.006527595 -0.004314565 -0.005871370 -0.002246021 -0.000528158 -0.005325556 0.003432494 -0.001194540 0.003235582 -0.003648186 -0.002042880 0.003254383 0.002727556 0.003249203 0.000227734 -0.006390069 0.002530373 0.000748544 0.001034518 -0.006763928 0.005344563 -0.000881113 -0.003569370 -0.006335304 -0.003836994 -0.001216326 -0.002827130 -0.002082107 0.004113514 -0.000734759 0.007304937 -0.002580670 0.007220584 -0.000797514 0.002871315 0.006364120 0.003705024 0.002262337 -0.004830556 -0.002256725 0.004357333 -0.004495261 0.005234025 -0.004097277 0.040886486 0.011885337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1109.07302030944 -1109.07303512268 -0.000014813246 -1109.07303484562 0.000000277065 -1109.07303517914 -0.000000333518 -1109.07303519618 -0.000000017045 -1109.07303520077 -0.000000004583 -1109.07303520126 -0.000000000494 -1109.07303520121 0.000000000050 -1109.07303520131 -0.000000000101 -1109.07303520 9 1.103630924114e+03 -6.801470777880e+03 2.479864325589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770682 -18.770117 -18.723464 -14.074912 -14.028651 -10.029732 -10.029286 -9.992673 -9.964063 -9.941028 -9.937815 -9.937560 -9.932907 -9.932254 -9.928511 -9.923936 -9.918437 -9.917686 -9.916857 -9.916370 -9.915141 -9.912970 -9.912830 -9.898056 -9.882181 -0.991580 -0.973979 -0.937084 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-115.3495 -159.5332 -145.1887 16.3960 -5.4639 6.8078 24.6743 -19.5094 -5.1649 16.3960 -5.4639 6.8078 -69.1180 26.3703 42.3833 -16.2837 83.2539 -34.6071 -13.0827 -4.2359 9.7757 0.8390 -13410.0907 -1784.0318 -691.7494 205.2112 139.7232 -159.8299 80.8955 171.4163 34.9291 -2816.5899 -2588.0618 -387.9336 -7.8529 7.4254 -40.4920 0 -1109.0730352 4.618E-9 2.139E-5 18.344722,-14.5047593,-3.8399627,12.1900133,-4.0622946,5.0614678 C01 [X(C20H22N2O3)] -0.8715743 1.5206822 -0.507517 @ -0.000000722 -0.000011999 0.000029101 -0.000001833 0.000025324 0.000006500 0.000003614 -0.000033057 0.000041201 0.000015649 0.000021794 0.000009804 -0.000011348 0.000001829 0.000038913 0.000001341 -0.000009136 0.000019644 0.000017866 0.000011945 0.000008203 -0.000011258 0.000011436 0.000014179 0.000006832 -0.000000326 -0.000011432 -0.000007800 -0.000012529 -0.000000861 -0.000001801 -0.000015767 -0.000026450 -0.000010523 0.000017620 0.000026532 -0.000000077 0.000010726 -0.000074100 -0.000009164 -0.000046056 0.000001442 -0.000018808 0.000000830 0.000010191 0.000006956 0.000000333 0.000007477 0.000014494 -0.000014875 -0.000004043 -0.000037188 -0.000050407 -0.000035504 0.000006640 -0.000019899 -0.000018142 0.000048515 0.000113014 0.000079253 -0.000021693 0.000003037 -0.000102042 0.000041681 -0.000033649 -0.000017020 -0.000007349 0.000003924 0.000014804 -0.000003962 0.000007987 0.000005933 -0.000030573 -0.000009317 -0.000009316 0.000002084 -0.000004020 -0.000000879 -0.000003663 -0.000000597 0.000002795 0.000003524 0.000000352 -0.000004456 -0.000004293 0.000001305 0.000004412 0.000002250 0.000000455 -0.000000104 0.000002703 0.000000344 -0.000000905 0.000004511 0.000002198 -0.000002189 0.000003717 -0.000005235 0.000005744 0.000001980 -0.000000522 -0.000003524 -0.000004952 0.000000342 -0.000003184 0.000012006 0.000004577 0.000009581 0.000008386 0.000015062 -0.000004151 -0.000008300 0.000009623 0.000002624 -0.000005271 0.000001839 0.000001121 0.000005415 -0.000002057 -0.000007716 -0.000014493 -0.000012408 0.000002662 0.000000980 0.000006368 0.000000222 -0.000003184 0.000003741 -0.000011950 -0.000002380 0.000001491 0.000003062 0.000007272 0.000006307 0.000002407 0.000000526 -0.000000778 -0.000005652 0.000001694 -0.000001170 -0.000004188 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,11,12,18,19,16,17,10,20,8,9,15,6,7,21,13,14,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:47O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s16;s17;s18s19;s3s5s20;s5;s5;s22;s23;s6;s7;s8;s9;s10;s10;s11;s12;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000050910 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,22,23,11,12,18,19,16,17,10,20,8,9,15,6,7,21,13,14,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:47O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s16;s17;s18s19;s3s5s20;s5;s5;s22;s23;s6;s7;s8;s9;s10;s10;s11;s12;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17394.inp" -scrdir="/scratch/" chk=000050910-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 000050910 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000060 0.082915 0.025201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785632e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.9025124268 294 688 294 90 90 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 47 47 47 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 0 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,11,12,18,19,16,17,10,20,8,9,15,6,7,21,13,14,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:47O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s16;s17;s18s19;s3s5s20;s5;s5;s22;s23;s6;s7;s8;s9;s10;s10;s11;s12;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717608 0.000000 7.599639 6.797360 0.000000 2.386486 2.387163 6.454696 0.000000 7.048213 7.731114 2.324592 6.651245 0.000000 2.483130 3.673817 8.843748 2.407404 8.848251 0.000000 3.674783 2.482429 8.626076 2.408016 9.034418 1.555092 0.000000 3.229055 4.598164 9.704623 3.503345 9.683196 1.591455 2.465467 0.000000 4.603796 3.219444 9.410009 3.502552 9.929978 2.467297 1.590866 2.283628 0.000000 3.923237 3.913868 9.129233 3.383555 9.405997 2.425674 2.425064 1.561843 1.562033 0.000000 4.589346 5.237555 11.002753 4.668641 11.104815 2.481998 2.876032 1.535627 2.339883 2.376911 0.000000 5.244423 4.581660 10.848925 4.668702 11.234627 2.879031 2.480647 2.340270 1.535546 2.376883 1.365342 0.000000 1.252842 3.573533 7.540901 1.435782 7.373778 1.526686 2.454518 2.601187 3.490770 3.084441 3.877664 4.275514 0.000000 3.574581 1.251838 7.145271 1.437227 7.710786 2.454494 1.526737 3.489858 2.598073 3.082875 4.273027 3.875102 2.375262 0.000000 2.969465 2.973380 5.047205 1.442384 5.232616 3.800689 3.801984 4.795499 4.795088 4.539942 6.059353 6.059517 2.543224 2.546053 0.000000 4.253527 2.956010 4.280607 2.479200 4.902455 4.833767 4.503105 5.968683 5.573933 5.612685 7.088567 6.894145 3.749864 3.057231 1.418006 0.000000 2.950660 4.251210 4.769253 2.475033 4.496829 4.484063 4.816932 5.192589 5.611324 4.974440 6.626083 6.827386 3.047529 3.743513 1.416790 2.454094 0.000000 5.205422 4.220945 2.919888 3.763158 3.682851 6.146438 5.892052 7.212714 6.891669 6.809424 8.411255 8.249120 4.932696 4.433334 2.442635 1.407181 2.821434 0.000000 4.208668 5.212707 3.599963 3.761875 3.120102 5.876730 6.137001 6.592398 6.929690 6.306188 8.031161 8.199409 4.423381 4.933514 2.443478 2.823017 1.408435 2.438114 0.000000 5.200654 5.223014 2.410372 4.282862 2.510950 6.604319 6.610332 7.502011 7.507441 7.133684 8.847241 8.850289 5.221915 5.233410 2.840510 2.458986 2.459337 1.417364 1.417919 0.000000 6.619562 6.561370 1.277369 5.789335 1.394028 8.112628 8.097228 8.979434 8.956540 8.561670 10.340066 10.328460 6.717637 6.689081 4.347193 3.816078 3.862183 2.507492 2.576857 1.510049 0.000000 8.526033 9.009499 2.724216 8.085438 1.488659 10.314402 10.449174 11.122103 11.302795 10.777534 12.547007 12.643429 8.848137 9.086349 6.653638 6.220221 5.929989 4.906938 4.532308 3.853224 2.451008 0.000000 6.483256 8.022540 3.694843 6.562006 1.482229 8.541848 8.962198 9.396222 9.952281 9.352126 10.837659 11.130778 7.025246 7.784112 5.251126 5.169230 4.393257 4.193816 3.180551 3.023291 2.555071 2.533609 0.000000 9.111723 9.517969 3.236260 8.655664 2.526725 10.863795 10.978762 11.489636 11.646440 11.002822 12.941747 13.025435 9.421457 9.622576 7.246749 6.943225 6.389154 5.682417 4.998079 4.536037 3.202941 1.542547 3.584072 0.000000 6.743666 8.885058 4.773880 7.207062 2.534094 8.986213 9.580705 9.633466 10.438668 9.627721 11.132380 11.558471 7.463527 8.518291 5.994390 6.210492 4.862575 5.374818 3.736961 4.056399 3.672477 3.199257 1.543296 3.721437 0.000000 2.797059 4.423667 9.513621 3.168558 9.389979 1.101506 2.253746 2.235563 3.268258 3.397111 2.690355 3.261986 2.154208 3.247724 4.493236 5.437269 5.186158 6.742113 6.538532 7.229949 8.728861 10.872272 8.956629 11.528461 9.421017 0.000000 4.421386 2.802218 9.189574 3.169644 9.669816 2.252707 1.101613 3.264990 2.235324 3.396312 3.256617 2.687708 3.246957 2.155746 4.495539 4.963585 5.643536 6.369611 6.910686 7.239446 8.706757 11.076771 9.591132 11.702018 10.315268 2.484483 0.000000 3.024576 5.446978 9.903384 3.972318 9.644234 2.265271 3.451396 1.098932 3.342466 2.294638 2.259424 3.326093 2.838791 4.290911 5.102404 6.399716 5.220284 7.541729 6.579215 7.639890 9.079266 11.078723 9.237755 11.408965 9.312109 2.708192 4.262099 0.000000 5.450068 3.010080 9.341511 3.968558 10.109525 3.452008 2.264467 3.342005 1.098722 2.293955 3.326564 2.260613 4.289230 2.832826 5.098993 5.676240 5.988622 6.941705 7.208396 7.647257 9.033112 11.419959 10.287732 11.705970 10.841539 4.264851 2.709494 4.362848 0.000000 3.550184 3.538270 8.111080 2.802531 8.396206 2.699006 2.698022 2.254092 2.252021 1.104909 3.395173 3.394300 2.773844 2.771363 3.721484 4.831956 4.032065 5.926285 5.309650 6.155831 7.549280 9.742218 8.406590 9.922809 8.675702 3.780970 3.780050 2.734486 2.729336 0.000000 4.821299 4.810093 9.860766 4.431043 10.158448 3.436566 3.435697 2.225832 2.225638 1.101429 2.668583 2.668078 4.112477 4.110481 5.493701 6.570401 5.792695 7.704653 7.068562 7.950729 9.327687 11.489106 10.138862 11.593974 10.308723 4.319367 4.318166 2.703588 2.703090 1.800616 0.000000 5.146335 6.257429 11.944685 5.566518 11.922607 3.235792 3.828426 2.337237 3.410575 3.395249 1.092891 2.209886 4.612690 5.260202 6.953028 8.009760 7.460912 9.329181 8.867038 9.730153 11.225948 13.380242 11.556547 13.802605 11.794328 3.120503 4.052013 2.684756 4.359497 4.394285 3.542159 0.000000 6.263788 5.139217 11.663004 5.566780 12.161016 3.831988 3.235249 3.410952 2.337326 3.395077 2.209873 1.092860 5.262887 4.610288 6.953451 7.666745 7.811923 9.038298 9.166792 9.735759 11.204896 13.558781 12.095477 13.957577 12.579437 4.058748 3.119045 4.358705 2.686737 4.392849 3.541126 2.702028 0.000000 4.751429 2.417481 4.962347 2.708338 5.817845 4.832691 4.222679 6.072766 5.361637 5.704137 7.001453 6.645682 4.030601 2.794757 2.181270 1.091612 3.444096 2.171333 3.914530 3.446036 4.678083 7.069633 6.121304 7.836904 7.239597 5.367342 4.470733 6.659701 5.365431 5.069308 6.689486 7.928926 7.298118 0.000000 2.429608 4.737645 5.699519 2.703151 5.201639 4.192822 4.800613 4.643318 5.437660 4.543488 6.149860 6.527698 2.787770 4.014609 2.180965 3.444973 1.091735 3.913135 2.171313 3.445988 4.744227 6.610638 4.924020 6.952598 5.088171 4.903859 5.726000 4.481512 5.946025 3.635167 5.274510 6.916977 7.571318 4.349122 0.000000 6.219045 4.688658 2.674534 4.650451 3.902566 7.004295 6.599233 8.129706 7.613539 7.679560 9.248766 8.982663 5.880326 5.115014 3.437718 2.174919 3.915137 1.094379 3.424981 2.166853 2.674459 4.896467 4.612563 5.748753 5.936202 7.561672 6.955905 8.528101 7.560472 6.828099 8.574620 10.180268 9.697440 2.507076 5.006685 0.000000 4.675767 6.202550 3.897018 4.635426 2.931048 6.563200 6.968801 7.114693 7.657996 6.856664 8.609014 8.883518 5.094346 5.859317 3.430136 3.917456 2.162735 3.434464 1.094856 2.182360 2.812443 4.233158 2.853266 4.506166 2.977967 7.220154 7.804524 6.951724 7.976145 5.841714 7.521289 9.398869 9.891537 5.008813 2.485793 4.333254 0.000000 9.027020 9.012699 2.422204 8.341948 2.111828 10.649403 10.645371 11.543866 11.535842 11.146682 12.914815 12.910807 9.229467 9.222313 6.902715 6.249247 6.382303 4.862837 5.028835 4.073448 2.591026 1.105464 3.282761 2.171786 4.208096 11.202655 11.197332 11.595948 11.577839 10.123856 11.891786 13.781760 13.774449 6.974156 7.182682 4.606195 4.937294 0.000000 8.918896 9.803521 3.753345 8.712926 2.104539 10.855922 11.104509 11.688735 12.024261 11.464295 13.129191 13.309389 9.359070 9.794360 7.307957 6.936694 6.530511 5.668868 5.159590 4.601000 3.328719 1.105241 2.517411 2.191594 2.989280 11.336752 11.715885 11.577835 12.213918 10.452011 12.195935 13.909637 14.244639 7.792988 7.139579 5.684876 4.771581 1.793529 0.000000 7.191539 8.721301 4.206852 7.303681 2.108999 9.249038 9.672572 10.202445 10.761454 10.239735 11.608109 11.906435 7.749609 8.502879 6.019962 5.802765 5.302134 4.793887 4.160718 3.818872 3.223360 2.713694 1.110152 4.009403 2.176021 9.570668 10.218361 10.055310 11.110407 9.330653 11.071502 12.295397 12.847716 6.659915 5.864757 5.041046 3.937800 3.286611 2.331344 0.000000 5.472207 7.163434 3.890339 5.591574 2.112292 7.518112 7.972524 8.436442 9.026112 8.472423 9.852102 10.160083 6.007887 6.844496 4.340124 4.346103 3.559476 3.570128 2.541850 2.533181 2.644438 3.442298 1.101224 4.477203 2.183636 7.892459 8.576019 8.303799 9.411584 7.575392 9.309130 10.554804 11.117764 5.294561 4.115097 4.143641 2.469685 4.041925 3.561988 1.774243 0.000000 8.946467 8.909662 2.719337 8.256431 2.794658 10.508721 10.499381 11.092501 11.076937 10.475210 12.510659 12.502541 9.127312 9.110526 6.865125 6.515805 6.093135 5.279050 4.759257 4.234013 2.969223 2.181088 4.074025 1.102679 4.345807 11.245494 11.232409 11.083872 11.051256 9.383286 11.030499 13.419277 13.404325 7.369602 6.701642 5.318288 4.385959 2.503148 3.101205 4.650873 4.784590 0.000000 8.851249 9.720884 3.963895 8.644573 2.812797 10.730585 10.976819 11.249046 11.590173 10.813364 12.738762 12.920425 9.271800 9.701740 7.286711 7.196687 6.257525 6.050032 4.906762 4.760455 3.648487 2.201457 3.516032 1.104526 3.195124 11.395603 11.765166 11.069264 11.719622 9.735614 11.354011 13.558430 13.894481 8.169588 6.660348 6.298891 4.201063 3.102180 2.557332 4.069712 4.415525 1.794919 0.000000 10.209206 10.514818 4.003132 9.731789 3.473603 11.958509 12.046193 12.590582 12.710130 12.082502 14.038780 14.103195 10.518228 10.669689 8.314999 7.942394 7.488731 6.639076 6.095563 5.565641 4.162324 2.184676 4.468934 1.105808 4.559233 12.619166 12.752574 12.512442 12.738447 10.998415 12.660642 14.905059 15.024971 8.793463 8.058097 6.592014 5.607913 2.506760 2.531331 4.703795 5.431227 1.787705 1.792117 0.000000 7.828432 9.802335 5.028887 8.224474 2.819420 10.052229 10.607899 10.666747 11.427376 10.599237 12.174541 12.580633 8.531038 9.503180 6.969253 7.096636 5.840458 6.138792 4.631252 4.802545 4.112475 2.934016 2.201722 3.239274 1.104584 10.511185 11.350911 10.338419 11.786848 9.618791 11.242871 12.849152 13.601384 8.115498 6.082075 6.583812 3.832749 4.001387 2.511390 2.541090 3.108884 4.064166 2.619134 3.887239 0.000000 6.274054 8.444701 4.777032 6.744274 2.829924 8.477821 9.078479 8.981071 9.803160 8.893476 10.503042 10.933904 6.977765 8.049343 5.578646 5.965613 4.312624 5.243141 3.249703 3.862130 3.683770 3.629628 2.199911 3.811488 1.104467 9.001101 9.893520 8.630992 10.195397 7.917672 9.501267 11.183634 11.973045 7.040400 4.406582 5.931985 2.286265 4.654845 3.693101 3.105211 2.552062 4.224433 3.133402 4.751310 1.785997 0.000000 6.623304 9.282255 5.731751 7.416594 3.475301 8.987158 9.731999 9.639471 10.646567 9.807785 11.121983 11.658438 7.481929 8.790588 6.326601 6.660600 5.203010 5.973833 4.285465 4.746185 4.568000 4.171485 2.183706 4.784969 1.105399 9.312825 10.441162 9.235846 11.148089 8.925901 10.505252 11.698375 12.690136 7.666691 5.294335 6.589767 3.574756 5.130313 3.791835 2.500007 2.514311 5.447634 4.229727 5.559951 1.786461 1.790727 0.000000 C20H22N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:24,25,22,23,11,12,18,19,16,17,10,20,8,9,15,6,7,21,13,14,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,15.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:47O1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s16;s17;s18s19;s3s5s20;s5;s5;s22;s23;s6;s7;s8;s9;s10;s10;s11;s12;s16;s17;s18;s19;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6466252 0.0880577 0.0820960 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= 18915 NPrTT= 96732 LenC2= 15109 LenP2D= 46854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1108.51706684949 -1107.70843525650 0.808631592996 -1108.44223448529 -0.733799228794 -1106.46479221723 1.977442268067 -1109.01096510130 -2.546172884072 -1109.02234806346 -0.011382962162 -1109.07085566548 -0.048507602021 -1109.07231063333 -0.001454967852 -1109.07271003265 -0.000399399321 -1109.07277166122 -0.000061628565 -1109.07278097340 -0.000009312178 -1109.07299469073 -0.000213717328 -1109.07300082534 -0.000006134613 -1109.07299579162 0.000005033718 -1109.07300282498 -0.000007033364 -1109.07300327232 -0.000000447338 -1109.07300328279 -0.000000010464 -1109.07300328337 -0.000000000584 -1109.07300328353 -0.000000000160 -1109.07300328356 -0.000000000032 -1109.07300328 20 1.103631004731e+03 -6.801471125876e+03 2.479864605435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 5.01D+02 9.21D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.44D+02 2.09D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.97D-01 5.42D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.35D-04 1.19D-03. 96 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.25D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 4.26D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.00D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 668 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.220 -0.397 224.660 4.361 3.419 150.332 499.178 2.157 523.900 11.888 5.231 258.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6884.900S 2017-05-16T11:41:40.000+02:00 -18.77069 -18.77012 -18.72348 -14.07491 -14.02864 -10.02974 -10.02929 -9.99267 -9.96406 -9.94103 -9.93782 -9.93757 -9.93290 -9.93225 -9.92850 -9.92392 -9.91843 -9.91768 -9.91685 -9.91637 -9.91513 -9.91296 -9.91282 -9.89806 -9.88217 -0.99158 -0.97398 -0.93709 -0.89251 -0.84781 -0.83113 -0.78953 -0.73640 -0.70098 -0.69173 -0.68823 -0.68221 -0.66952 -0.65326 -0.61154 -0.60572 -0.57984 -0.57370 -0.56815 -0.54196 -0.53193 -0.50656 -0.49477 -0.48732 -0.48474 -0.47344 -0.46920 -0.44089 -0.43261 -0.42442 -0.41391 -0.41252 -0.40387 -0.40075 -0.39424 -0.38660 -0.38122 -0.37758 -0.37385 -0.37160 -0.36674 -0.36011 -0.35338 -0.34867 -0.34010 -0.33660 -0.33348 -0.33148 -0.32785 -0.32460 -0.31892 -0.31716 -0.31206 -0.30810 -0.30557 -0.30446 -0.29785 -0.27283 -0.24800 -0.23427 -0.22790 -0.22288 -0.22175 -0.20100 -0.19289 -0.08300 -0.07516 -0.04542 -0.04291 -0.03223 0.00595 0.06844 0.08015 0.08251 0.08383 0.08530 0.09357 0.09633 0.09926 0.10193 0.10839 0.10941 0.11236 0.11570 0.11891 0.12252 0.12827 0.13120 0.13494 0.13794 0.14000 0.14725 0.14947 0.15456 0.15850 0.16624 0.16959 0.17384 0.17698 0.17941 0.18268 0.19076 0.19482 0.19779 0.20134 0.20334 0.21101 0.21209 0.21943 0.22273 0.22972 0.23769 0.24566 0.25429 0.25852 0.25962 0.26488 0.27301 0.27791 0.27984 0.28390 0.28748 0.29356 0.29539 0.30591 0.30844 0.31048 0.32181 0.32474 0.32866 0.33290 0.33866 0.34247 0.34439 0.35056 0.35634 0.35707 0.36579 0.37291 0.37734 0.38106 0.39299 0.39540 0.39710 0.40110 0.40740 0.40879 0.41371 0.41903 0.42366 0.42811 0.43011 0.43564 0.43829 0.44293 0.44525 0.46124 0.46325 0.47192 0.48650 0.49352 0.49858 0.50126 0.50853 0.52146 0.53477 0.54280 0.54523 0.55385 0.56467 0.57915 0.58787 0.60751 0.60959 0.62079 0.62505 0.64198 0.64410 0.65910 0.66072 0.67761 0.69271 0.70553 0.71527 0.72990 0.74408 0.76852 0.78092 0.80899 0.81732 0.82305 0.83441 0.84802 0.86507 0.87760 0.88713 0.89059 0.90195 0.91409 0.92145 0.92956 0.94083 0.95053 0.96135 0.96908 0.97484 0.99050 0.99939 1.00414 1.01853 1.02970 1.04386 1.05096 1.06521 1.06640 1.08802 1.09775 1.10585 1.11762 1.12188 1.12706 1.14047 1.14631 1.15251 1.17495 1.18887 1.21282 1.22409 1.23025 1.24032 1.25762 1.28382 1.29787 1.35680 1.37523 1.39370 1.40520 1.46554 1.48889 1.50987 1.52427 1.68217 1.70256 1.72299 22.29882 22.37168 22.46301 22.48294 22.50345 22.51736 22.53354 22.55824 22.57274 22.58880 22.60971 22.61655 22.62690 22.64248 22.64522 22.65175 22.67293 22.69592 22.72689 22.78293 31.50653 31.51655 41.53259 41.54571 41.57972 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.189294 -0.183290 -0.280883 -0.312547 -0.132989 -0.270835 -0.271119 -0.248170 -0.241227 -0.531352 -0.217566 -0.218683 0.109389 0.103093 0.498289 -0.352883 -0.363786 -0.385689 -0.344343 0.282935 0.128816 -0.334007 -0.396147 -0.673230 -0.652909 0.292766 0.290881 0.274955 0.279167 0.236967 0.261418 0.248511 0.248842 0.273874 0.269990 0.267464 0.243059 0.255203 0.198771 0.230312 0.256150 0.261545 0.213336 0.212999 0.222686 0.218131 0.221403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.189294 -0.183290 -0.280883 -0.312547 -0.132989 0.021930 0.019762 0.026785 0.037940 -0.032968 0.030945 0.030159 0.109389 0.103093 0.498289 -0.079008 -0.093796 -0.118226 -0.101284 0.282935 0.128816 0.119967 0.090315 0.014649 0.009311 0.00000 -8.16854252e-01 1.58097788e+00 -4.04300708e-01 3.48219932e+02 -3.97335698e-01 2.24659524e+02 4.36081093e+00 3.41900993e+00 1.50332283e+02 -6.9033 -0.0003 0.0005 0.0006 4.2732 6.7210 22.5357 29.6429 39.1615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1492 29.4640 39.1558 54.1427 65.5577 80.2957 84.7294 100.6028 119.2078 140.9587 145.3476 164.0440 195.8773 204.0082 212.7642 218.9388 241.4237 277.2356 309.9326 318.3652 348.7790 382.1403 394.5522 398.7691 411.7061 420.9615 435.7367 484.0402 495.2255 516.8054 520.8942 555.9130 597.0539 617.6234 627.9219 630.9660 673.2827 682.5685 700.4042 721.6579 747.1788 755.4343 771.3738 773.7716 785.0720 787.9145 803.6063 836.4733 845.8655 863.7138 865.7946 898.6388 900.6087 915.5977 929.3020 937.8306 940.1891 960.3754 962.4040 973.2733 999.0817 1003.8388 1008.7225 1020.4818 1025.2993 1031.1796 1071.8084 1086.0071 1090.0847 1090.2101 1097.2499 1103.5311 1126.3085 1127.4279 1142.2722 1148.5704 1169.1953 1190.7600 1203.5572 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