Gaussian 09 GINC-KIMIK2019 CBGUSER 000222723 EM64L-G09RevD.01 4-Dec-2017 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 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16150.inp" -scrdir="/scratch/" chk=000222723.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 000222723 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 13 14 15 16 4 6 7 10 5 11 12 8 9 19 8 20 9 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 17 40 41 18 42 43 44 45 46 47 48 49 1.4402 1.4501 1.4963 1.502 1.5003 1.5843 1.5714 1.5595 1.5105 1.5753 1.5319 1.5308 1.5533 1.5539 1.0938 1.5552 1.1043 1.5515 1.1037 1.0976 1.0975 1.1013 1.0994 1.0997 1.0958 1.0954 1.0985 1.0959 1.0933 1.0957 1.0947 1.0951 1.0956 1.5372 1.1023 1.1019 1.112 1.1108 1.5296 1.1113 1.1132 1.5295 1.1113 1.1138 1.0943 1.0958 1.0988 1.0942 1.0962 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 A99 A100 6 14 14 15 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 21 5 5 5 6 6 23 5 5 5 7 7 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 1 14 14 36 2 2 2 13 13 38 2 2 2 17 17 40 2 2 2 18 18 42 15 15 15 44 44 45 16 16 16 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 15 16 16 6 7 10 7 10 10 5 11 12 11 12 12 8 9 19 9 19 19 3 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.2132 110.9163 111.8316 111.4875 100.7487 102.385 117.1954 106.5691 113.7443 114.5637 92.6321 114.7493 114.1235 113.7742 113.8859 107.4024 102.801 102.4219 115.2374 106.7924 114.0343 114.2261 106.7292 111.6824 109.0495 103.7563 112.499 112.9063 103.8529 110.4995 111.64 111.6909 112.1883 107.0418 103.2197 111.9232 111.7033 112.3043 110.805 106.9731 103.3804 111.4789 111.754 111.9311 111.6767 106.7299 111.5089 111.8795 110.6018 107.4452 107.6587 107.545 110.7429 113.5892 110.8618 106.7551 107.5199 107.079 112.9729 110.949 110.9481 107.1239 106.8214 107.7657 102.9569 108.9169 110.1532 112.8115 112.0044 109.7675 107.3536 111.0184 114.1943 108.8342 109.775 105.5846 109.9135 112.8065 108.3102 110.1859 109.0125 106.4784 110.0136 112.8054 108.0069 110.2272 109.0334 106.6138 111.0715 112.0128 110.7841 107.9685 108.0053 106.8038 111.0845 112.0103 110.7665 107.9533 108.0154 106.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 13 13 13 6 6 6 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 19 19 19 4 4 4 8 8 8 19 19 19 1 1 1 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 36 36 36 37 37 37 2 2 2 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 8 20 14 36 37 13 38 39 13 38 39 17 40 41 17 40 41 18 42 43 18 42 43 5 11 12 5 11 12 5 11 12 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 8 9 19 8 9 19 8 9 19 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 2 38 39 2 38 39 2 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 165.5787 -81.6712 43.8085 173.5188 -66.5214 53.9164 -90.458 150.6995 31.4797 144.4043 25.5617 -93.658 159.6333 -76.9676 40.6308 -75.0354 48.3637 165.962 -72.7723 50.7541 168.3231 162.4066 -74.067 43.502 -55.8916 61.8553 -173.5837 53.9162 171.6631 -63.7759 -179.8318 -62.0848 62.4762 155.6304 37.5463 -84.8066 49.1165 -68.9676 168.6795 -78.0909 163.825 41.4721 -33.872 -153.7798 87.2119 71.4683 -48.4395 -167.4478 -161.8126 78.2796 -40.7286 -63.3805 56.9844 176.8527 179.5481 -60.087 59.7812 56.6186 176.9835 -63.1482 55.4665 -55.23 -179.8643 -63.1016 -173.7981 61.5676 173.3593 62.6627 -61.9715 -174.0005 -53.8849 66.7366 -69.0295 51.0861 171.7076 57.9664 178.0819 -61.2966 47.7 168.0135 -72.224 -56.9754 63.3381 -176.8994 176.0943 -63.5921 56.1703 -34.2931 86.6904 -153.3838 73.1034 -165.913 -45.9873 -159.7484 -38.7649 81.1609 36.9016 -83.507 157.1472 -70.7635 168.8279 49.4821 162.202 41.7934 -77.5524 -116.8357 122.44 2.8751 -2.2376 -122.962 117.4731 119.8449 -0.8794 -120.4443 -1.6431 118.457 -121.9414 117.4524 -122.4475 -2.8459 -122.3585 -2.2584 117.3432 175.0744 -64.6858 50.4194 57.8379 178.0777 -66.8171 -66.6128 53.627 168.7322 -170.5624 68.616 -50.526 64.5173 -56.3042 -175.4463 -51.9916 -172.8131 68.0448 -171.6142 67.5763 -51.5681 63.3676 -57.4419 -176.5863 -53.3406 -174.1502 66.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 12856 LenP2D= 40440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.21D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00281 0.00319 0.00327 0.00353 0.00365 0.00394 0.00512 0.00572 0.00617 0.00676 0.01011 0.01210 0.01621 0.02097 0.02406 0.02683 0.02915 0.03550 0.03704 0.03975 0.04126 0.04265 0.04301 0.04506 0.04637 0.04731 0.05113 0.05125 0.05181 0.05230 0.05277 0.05353 0.05378 0.05403 0.05431 0.05480 0.05531 0.05579 0.05595 0.05627 0.05647 0.05670 0.05680 0.05771 0.05914 0.06020 0.06187 0.06714 0.06728 0.06911 0.06982 0.07697 0.07935 0.09064 0.09102 0.09286 0.09312 0.09393 0.10445 0.10906 0.11228 0.11739 0.12622 0.12874 0.12899 0.13289 0.13921 0.15265 0.15831 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16034 0.16056 0.16091 0.16268 0.17410 0.18672 0.19648 0.20076 0.21387 0.21853 0.22049 0.22427 0.24161 0.24832 0.25209 0.25344 0.26307 0.26978 0.27392 0.27917 0.28809 0.29022 0.29386 0.29509 0.29824 0.31003 0.31877 0.32245 0.32287 0.32301 0.32409 0.32516 0.32568 0.32960 0.33213 0.33271 0.33425 0.33485 0.33549 0.33715 0.33756 0.33831 0.33837 0.33869 0.33939 0.33963 0.34032 0.34128 0.34148 0.34160 0.34174 0.34187 0.34202 0.34228 0.34306 0.34348 0.34372 0.34461 0.34600 0.34948 0.38599 0.41607 RFO step: Lambda=-2.36698280D-07. 1 2 0.00119489 0.00000086 0.00000073 0.00000040 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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1.95301 1.88045 1.79679 1.95934 1.94310 1.95730 1.92770 1.88011 1.79490 1.94596 1.94166 1.95138 1.95889 1.87240 1.94368 1.95026 1.92232 1.88483 1.88254 1.87758 1.91997 1.98692 1.92860 1.87355 1.87252 1.87789 1.97870 1.92182 1.92911 1.87879 1.87824 1.87332 1.86915 1.91883 1.94195 1.93675 1.91300 1.88474 1.93912 1.91198 1.96196 1.88627 1.90107 1.86036 1.97330 1.94276 1.87781 1.91627 1.89390 1.85492 1.96903 1.94472 1.88044 1.91551 1.89296 1.85667 1.92847 1.95413 1.92029 1.87722 1.89952 1.88255 1.92844 1.95200 1.92095 1.87807 1.89918 1.88361 2.92881 -1.32602 0.83886 -3.13158 -1.02580 1.06135 -1.51004 2.69031 0.62547 2.50287 0.42004 -1.64480 2.68927 -1.42733 0.59833 -1.32299 0.84360 2.86926 -1.29821 0.86565 2.89605 2.72130 -1.39803 0.63237 -0.97142 1.09328 -3.03201 0.93868 3.00339 -1.12191 3.14040 -1.07808 1.07982 2.78054 0.64034 -1.43847 0.92862 -1.21159 2.99279 -1.27953 2.86345 0.78464 -0.58655 -2.69578 1.51200 1.25190 -0.85733 -2.93274 -2.83038 1.34358 -0.73183 -1.08606 1.02352 3.10934 3.13976 -1.03385 1.05197 1.00745 3.11702 -1.08035 0.96653 -0.96832 3.13830 -1.11001 -3.04486 1.06176 3.02321 1.08836 -1.08821 -3.07532 -0.97189 1.14350 -1.22849 0.87494 2.99033 0.98760 3.09103 -1.07676 0.85868 2.96459 -1.25179 -0.97837 1.12753 -3.08884 3.08940 -1.08788 0.97893 -0.60316 1.50523 -2.66852 1.27601 -2.89879 -0.78935 -2.78900 -0.68061 1.42883 0.64142 -1.45209 2.74169 -1.23612 2.95356 0.86415 2.83035 0.73685 -1.35256 -2.11302 2.06038 -0.03691 -0.02827 -2.13804 2.04785 2.03787 -0.07191 -2.16921 -0.02758 2.06218 -2.11594 2.05444 -2.13899 -0.03392 -2.10863 -0.01888 2.08619 3.09511 -1.08994 0.92469 1.00076 3.09889 -1.16966 -1.07935 1.01879 3.03341 -3.10457 1.08656 -1.00666 0.99760 -1.09445 3.09551 -1.02289 -3.11494 1.07502 -3.12117 1.07033 -1.02328 0.98216 -1.10952 3.08005 -1.03948 -3.13116 1.05841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000017 0.006205 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.618922e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 13 14 15 16 4 6 7 10 5 11 12 8 9 19 8 20 9 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 36 37 38 39 17 40 41 18 42 43 44 45 46 47 48 49 1.4693 1.4671 1.4855 1.4881 1.4868 1.5882 1.5631 1.5663 1.5306 1.5744 1.5499 1.5477 1.5586 1.5579 1.1041 1.5716 1.1125 1.5705 1.1016 1.1052 1.1044 1.1054 1.1048 1.1047 1.1061 1.1071 1.1053 1.1067 1.1028 1.1067 1.1021 1.1069 1.1066 1.5359 1.1135 1.1099 1.1042 1.1155 1.5408 1.1201 1.1062 1.5406 1.12 1.1054 1.1062 1.1051 1.104 1.1062 1.1053 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A94 A95 A96 A97 A98 A99 A100 6 14 14 15 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 21 5 5 5 6 6 23 5 5 5 7 7 25 3 3 3 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 1 14 14 36 2 2 2 13 13 38 2 2 2 17 17 40 2 2 2 18 18 42 15 15 15 44 44 45 16 16 16 47 47 48 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 15 16 16 6 7 10 7 10 10 5 11 12 11 12 12 8 9 19 9 19 19 3 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.2125 112.4869 113.3247 113.2584 100.9251 102.0253 118.0314 106.2926 113.6126 114.2801 93.1952 114.7668 113.7705 113.9712 114.0657 106.9346 102.5693 102.7266 115.2145 106.9155 113.9835 114.132 109.6111 114.3359 107.6715 103.9423 110.0961 111.1376 104.0735 110.2016 110.4205 112.5035 111.8985 107.7456 102.9448 112.2667 111.3241 112.1422 110.4617 107.7195 102.8345 111.4986 111.2536 111.805 112.235 107.2801 111.3631 111.747 110.1347 107.9879 107.8667 107.579 110.0084 113.8263 110.5096 107.3467 107.2934 107.5946 113.3723 110.1123 110.523 107.6473 107.6149 107.3391 107.0772 109.9392 111.269 110.9906 109.6003 107.9867 111.1119 109.5605 112.4115 108.0585 108.9276 106.5815 113.0676 111.3239 107.5913 109.7895 108.5066 106.2701 112.8252 111.4373 107.7453 109.7479 108.4446 106.3691 110.4887 111.9696 110.0323 107.5566 108.8289 107.8584 110.4899 111.8434 110.0757 107.6056 108.8109 107.9119 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 13 13 13 6 6 6 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 19 19 19 4 4 4 8 8 8 19 19 19 1 1 1 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 1 1 1 36 36 36 37 37 37 2 2 2 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 8 20 14 36 37 13 38 39 13 38 39 17 40 41 17 40 41 18 42 43 18 42 43 5 11 12 5 11 12 5 11 12 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 8 9 19 8 9 19 8 9 19 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 5 23 24 5 23 24 5 23 24 5 25 26 5 25 26 5 25 26 2 38 39 2 38 39 2 38 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 167.8159 -75.9607 48.0581 -179.4437 -58.7747 60.8099 -86.522 154.1486 35.8459 143.3953 24.0659 -94.2369 154.0897 -81.7662 34.2915 -75.7937 48.3504 164.4081 -74.4811 49.5119 165.8424 155.8256 -80.1813 36.1491 -55.697 62.5897 -173.7875 53.7691 172.0558 -64.3214 179.9056 -61.8076 61.8152 159.3703 36.7414 -82.3676 53.2602 -69.3687 171.5223 -73.2751 164.096 44.987 -33.6109 -154.4542 86.6289 71.7054 -49.1379 -168.0548 -162.1624 76.9943 -41.9226 -62.2522 58.6144 178.1246 179.903 -59.2304 60.2798 57.6888 178.5553 -61.9344 55.3889 -55.464 179.8121 -63.5583 -174.4112 60.8648 173.2328 62.38 -62.344 -176.2253 -55.7167 65.4814 -70.4235 50.0852 171.2832 56.5816 177.0902 -61.7117 49.2492 169.9102 -71.6673 -56.0229 64.6382 -176.9393 177.028 -62.311 56.1115 -34.5265 86.2715 -152.872 73.1548 -166.0472 -45.1906 -159.7597 -38.9617 81.8948 36.7282 -83.2183 157.0622 -70.842 169.2115 49.492 162.1604 42.2139 -77.5057 -121.1314 117.9855 -2.1833 -1.6706 -122.5537 117.2775 116.7243 -4.1588 -124.3276 -1.5643 118.1701 -121.2202 117.7243 -122.5413 -1.9316 -120.8028 -1.0683 119.5414 177.3429 -62.4335 52.9788 57.3445 177.5681 -67.0196 -61.8458 58.3778 173.7901 -177.8341 62.3001 -57.6378 57.1865 -62.6794 177.3828 -58.5624 -178.4282 61.634 -178.8754 61.2795 -58.6726 56.2065 -63.6387 176.4092 -59.6032 -179.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659068 0.000000 2.417859 6.062008 0.000000 3.666101 7.251526 1.584255 0.000000 3.445354 6.777391 2.284908 1.575346 0.000000 1.440169 4.856810 1.571352 2.430551 2.436447 0.000000 2.710308 6.170611 1.559507 2.449845 2.436696 2.509753 0.000000 2.479484 5.454951 2.459697 2.445141 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AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745599 0.000000 2.478660 6.199659 0.000000 3.734181 7.356546 1.588219 0.000000 3.547462 6.931441 2.297779 1.574362 0.000000 1.469339 4.936783 1.563051 2.430339 2.448821 0.000000 2.813279 6.422597 1.566262 2.451968 2.445467 2.503981 0.000000 2.555779 5.552770 2.469161 2.444590 1.558648 1.571586 2.939455 0.000000 3.536904 6.943946 2.473031 2.446665 1.557860 2.971990 1.570487 2.503859 0.000000 3.144933 6.561164 1.530623 2.673974 3.779053 2.588922 2.601453 3.864587 3.867491 0.000000 4.414392 7.708669 2.643287 1.549877 2.619813 2.960937 3.894966 2.978136 3.884172 3.279055 0.000000 5.023802 8.739929 2.626631 1.547653 2.619357 3.869730 2.985911 3.880229 2.968282 3.258327 2.488919 0.000000 1.467137 2.491895 3.805719 4.874380 4.543991 2.451688 4.244704 3.193126 4.743329 4.375342 5.248993 6.290408 0.000000 2.415568 1.485548 4.875901 6.132082 5.759213 3.765734 4.988768 4.527425 5.624217 5.265398 6.671127 7.435202 1.535909 0.000000 4.452916 1.488061 6.740253 7.946427 7.776508 5.537309 7.197575 6.393943 7.905634 6.804403 8.111517 9.323157 3.241225 2.472276 0.000000 4.835680 1.486847 7.310976 8.479687 7.891171 6.116739 7.278884 6.576746 7.711826 7.745906 8.971838 9.811063 3.736521 2.483276 2.484430 0.000000 5.674951 2.526909 7.907291 8.964277 8.748392 6.580582 8.479613 7.269766 9.052797 8.021422 8.935451 10.411992 4.317181 3.803898 1.540838 3.178328 0.000000 5.125284 2.522195 7.515781 8.509339 7.656371 6.288482 7.308736 6.385994 7.439448 8.223851 9.081684 9.831108 4.114029 3.159734 3.816757 1.540632 4.312149 0.000000 4.557244 7.741957 3.351281 2.275666 1.104096 3.439489 3.443564 2.246643 2.247751 4.777408 2.962822 2.973948 5.412185 6.658314 8.633500 8.658720 9.505730 8.284657 0.000000 2.094980 4.980927 2.208085 2.852439 3.192648 1.112470 3.485007 2.228992 3.989914 2.744289 2.794005 4.309694 2.592446 4.016492 5.321844 6.314642 6.220513 6.641492 4.050993 0.000000 2.331399 5.637342 2.204182 3.401039 3.201312 2.641825 1.101624 3.251869 2.237041 3.000402 4.726026 4.077713 3.710984 4.170236 6.468122 6.382750 7.820457 6.453549 4.215519 3.653187 0.000000 3.764416 7.320978 2.209642 2.916757 3.221322 3.475329 1.105180 3.973240 2.232159 2.744425 4.379723 2.884231 5.224703 5.854819 8.026329 8.141824 9.366574 8.227588 4.099153 4.346364 1.782460 0.000000 3.293855 5.824634 3.257060 2.929636 2.225677 2.235616 3.981012 1.104410 3.482773 4.504892 2.896395 4.384358 3.568713 5.019739 6.569988 6.916710 7.239317 6.711012 2.518711 2.390226 4.330811 4.972679 0.000000 2.581758 5.096023 3.203818 3.397493 2.214586 2.215047 3.229301 1.105410 2.635425 4.603529 4.076810 4.716736 3.002835 4.122650 6.143860 5.932052 7.018611 5.547427 2.755050 2.987811 3.252403 4.309699 1.784597 0.000000 4.601605 8.017578 3.226367 2.894184 2.215633 3.992226 2.230696 3.482845 1.104803 4.465376 4.348609 2.838189 5.842461 6.679322 8.986557 8.734957 10.152499 8.412526 2.523047 4.956257 2.997180 2.393132 4.357586 3.641541 0.000000 3.554051 6.536378 3.252427 3.412376 2.212482 3.329158 2.236045 2.665729 1.104729 4.655884 4.735233 4.063780 4.567963 5.283903 7.652451 7.135150 8.774387 6.692517 2.726388 4.402118 2.410409 2.982389 3.645374 2.319324 1.779355 0.000000 4.113689 7.569521 2.190798 2.977203 4.216125 3.551662 2.858525 4.643051 4.124759 1.106062 3.694704 2.997476 5.419866 6.227273 7.821316 8.694924 9.076932 9.151151 5.130781 3.788740 3.409966 2.560531 5.321702 5.384508 4.466819 5.025130 0.000000 3.597306 6.746067 2.196424 2.956749 4.214078 2.861946 3.565504 4.143057 4.645598 1.107132 2.997831 3.637357 4.577723 5.600485 6.808315 8.050384 7.889735 8.610477 5.121654 2.569903 3.982952 3.790677 4.533532 5.009857 5.270204 5.445188 1.790374 0.000000 2.852007 5.933658 2.174711 3.607340 4.456416 2.844608 2.872285 4.296924 4.319994 1.105344 4.260682 4.258224 4.013334 4.627681 6.108921 7.064450 7.420690 7.675923 5.524187 3.031183 2.857536 3.035646 5.007386 4.843417 5.003837 4.923307 1.787551 1.785141 0.000000 5.372469 8.610560 3.589150 2.191014 2.956988 3.905923 4.634603 3.556210 4.314964 4.302315 1.106659 2.690485 6.160437 7.611321 9.067496 9.842099 9.819021 9.838671 2.884438 3.791065 5.544595 5.056993 3.306939 4.598795 4.587822 5.155256 4.574539 4.042145 5.319062 0.000000 4.056056 6.997826 2.921962 2.235884 2.857972 2.635084 4.254826 2.622915 4.231706 3.604735 1.102793 3.489520 4.613193 6.108176 7.362135 8.300385 8.064200 8.422420 3.224165 2.192351 4.897440 4.939452 2.240230 3.698928 4.894803 4.894474 4.277656 3.202615 4.413450 1.780052 0.000000 4.838951 8.103554 2.947720 2.197486 3.568508 3.485931 4.328800 3.890770 4.634055 3.033222 1.106736 2.741629 5.698808 7.061775 8.333421 9.429098 9.176460 9.697127 4.001558 3.133372 5.143111 4.633953 3.856867 4.987571 5.047388 5.556772 3.315222 2.488469 4.053262 1.782618 1.782943 0.000000 5.124994 8.855666 2.847294 2.227785 2.892186 4.208039 2.616004 4.234685 2.633650 3.490503 3.486125 1.102065 6.494073 7.473400 9.527184 9.810697 10.714207 9.786701 3.306162 4.853187 3.687507 2.215901 4.937330 4.879694 2.232097 3.703290 3.072570 4.140837 4.326363 3.738244 4.400548 3.755743 0.000000 5.853224 9.503953 3.572767 2.190570 2.910862 4.607583 3.882632 4.293379 3.469006 4.308801 2.740354 1.106900 7.032401 8.251470 10.134241 10.565672 11.145353 10.477713 2.840322 4.998287 4.977756 3.834015 4.620505 5.117977 3.153143 4.490815 4.073317 4.566742 5.330223 2.472190 3.755209 3.121420 1.783088 0.000000 5.453120 9.144294 2.978860 2.195566 3.572067 4.321592 3.587193 4.634493 3.925936 3.069710 2.693843 1.106563 6.717788 7.845313 9.571739 10.288260 10.667831 10.454280 3.992675 4.566239 4.616248 3.317241 5.073075 5.546509 3.840998 5.027576 2.578479 3.272132 4.118051 2.973755 3.744604 2.477306 1.782447 1.783196 0.000000 2.122891 2.747144 4.063197 5.069353 4.999682 2.709096 4.841861 3.628814 5.432458 4.374595 5.141357 6.516319 1.113520 2.196413 2.985364 4.187563 3.899148 4.790088 5.849372 2.367360 4.446610 5.769639 3.764252 3.706235 6.519941 5.418977 5.471343 4.309937 4.042052 6.083379 4.392377 5.447195 6.868404 7.254523 6.803639 0.000000 2.136771 2.759743 4.228403 5.010937 4.383916 2.743723 4.590366 2.900759 4.719556 5.075331 5.331133 6.482942 1.109912 2.175923 3.739481 3.825452 4.539066 3.822275 5.083299 2.941073 4.152041 5.655187 3.100555 2.482068 5.815780 4.395571 6.102694 5.263551 4.884015 6.103807 4.609248 5.955005 6.720333 7.085509 7.043427 1.798644 0.000000 2.652887 2.127048 5.022946 6.240841 5.659740 4.031802 4.798862 4.554918 5.291782 5.599465 6.983659 7.463414 2.151644 1.104152 3.380108 2.515011 4.638727 2.751367 6.517638 4.539678 3.880051 5.651618 5.181852 3.939793 6.293615 4.775570 6.472530 6.107421 4.993498 7.866847 6.512277 7.476020 7.366401 8.251425 7.984935 3.090079 2.471651 0.000000 2.592386 2.171324 4.831843 6.253992 6.116017 3.987701 4.952746 5.040353 5.868479 4.915818 6.836587 7.442352 2.171345 1.115463 2.608726 3.063204 4.122182 4.003209 7.107164 4.201663 4.086413 5.666508 5.621969 4.791211 6.875077 5.662106 5.811211 5.278390 4.099089 7.851265 6.377198 7.073821 7.432377 8.355623 7.725449 2.571393 3.090854 1.779432 0.000000 5.002731 2.163632 7.249503 8.576536 8.473897 6.203955 7.602258 7.179741 8.448538 7.162253 8.838907 9.869844 3.990400 2.937987 1.120142 2.687590 2.190342 4.199402 9.390727 6.053217 6.788118 8.331897 7.465488 6.920887 9.496509 8.197741 8.107287 7.229767 6.336230 9.840824 8.169456 8.989394 9.993209 10.748027 10.066035 3.821389 4.621478 3.719227 2.714431 0.000000 3.942926 2.105450 6.025596 7.221870 7.232096 4.877921 6.667632 5.892227 7.466451 5.959013 7.286672 8.582703 2.855253 2.513787 1.106180 3.399756 2.163295 4.616601 8.119950 4.519488 6.045395 7.467124 6.041599 5.826622 8.542101 7.361750 6.986775 5.856367 5.301433 8.270744 6.550755 7.416540 8.857875 9.408030 8.746155 2.299753 3.538918 3.587889 2.465890 1.781193 0.000000 5.023769 2.163911 7.437304 8.726167 8.201309 6.420845 7.260322 7.011466 7.831406 7.762084 9.351522 9.957216 4.170835 2.696883 2.939243 1.120044 3.883235 2.189551 9.036865 6.709507 6.273954 8.015743 7.492965 6.376424 8.805178 7.262160 8.631176 8.164334 6.973805 10.268188 8.779817 9.753594 9.854166 10.778789 10.399447 4.691831 4.457919 2.557622 2.926801 2.732693 3.787904 0.000000 5.768598 2.105818 8.244242 9.394920 8.841642 6.995580 8.311671 7.465081 8.750775 8.611900 9.775081 10.765033 4.557789 3.401741 2.543155 1.105393 2.731058 2.161727 9.587073 7.071312 7.436684 9.181047 7.700572 6.855240 9.789396 8.189422 9.588067 8.825898 7.917440 10.642059 9.035734 10.200246 10.816985 11.511426 11.208855 4.812752 4.616728 3.594550 3.892953 2.657830 3.617040 1.781640 0.000000 6.334663 3.476953 8.428317 9.502181 9.440816 7.174587 9.114239 7.990384 9.793593 8.366187 9.370061 10.921560 5.060811 4.610795 2.188877 4.152046 1.106235 5.378751 10.224786 6.693909 8.488758 9.948890 7.926837 7.851567 10.888581 9.603342 9.400800 8.130341 7.742438 10.275234 8.500806 9.494948 11.269299 11.679624 11.077176 4.470844 5.401631 5.526772 4.729066 2.514865 2.496969 4.709501 3.643813 0.000000 6.378297 2.838691 8.717203 9.783959 9.441805 7.373352 9.153791 7.954877 9.660006 8.910898 9.835548 11.234092 5.002578 4.279848 2.206669 2.943958 1.105067 3.989346 10.170770 7.115880 8.424321 10.051853 7.951324 7.574307 10.752396 9.272987 9.956262 8.856395 8.278142 10.698497 8.966160 10.138598 11.479188 11.957590 11.550340 4.766588 5.109131 4.925781 4.667153 2.571938 3.100739 3.661702 2.158949 1.783939 0.000000 5.542919 2.773118 7.684135 8.580666 8.308790 6.258746 8.346583 6.783053 8.772334 7.927399 8.433143 10.078385 4.117923 3.963311 2.181342 3.594724 1.103953 4.421130 8.978194 5.830268 7.790274 9.297621 6.607481 6.559366 9.876949 8.503890 9.016789 7.730363 7.464938 9.242937 7.490752 8.737232 10.459410 10.728566 10.375105 3.627580 4.129841 4.791770 4.483544 3.106853 2.509121 4.483654 3.273817 1.797431 1.785529 0.000000 6.124815 3.473436 8.489006 9.495160 8.590378 7.321314 8.163102 7.382523 8.266549 9.194525 10.130050 10.771889 5.186686 4.132019 4.629759 2.188718 5.021296 1.106243 9.192489 7.719952 7.262822 9.035995 7.736976 6.490954 9.187998 7.450658 10.084619 9.630178 8.606986 10.874533 9.495808 10.757578 10.662075 11.415821 11.418011 5.874522 4.909655 3.623880 4.856642 4.835862 5.526628 2.507784 2.502243 6.042947 4.495440 5.229907 0.000000 4.510485 2.823758 6.787278 7.752227 6.823359 5.658335 6.427013 5.667994 6.485336 7.599996 8.457667 9.007523 3.744579 2.909902 4.273565 2.205124 5.018232 1.105349 7.446734 6.168899 5.571832 7.332103 6.114015 4.761492 7.419227 5.685930 8.472037 8.088090 7.102755 9.191226 7.890355 9.119064 8.893954 9.641474 9.683049 4.617884 3.421811 2.181875 3.777438 4.674151 4.886791 2.575644 3.098609 6.079312 4.875163 5.063537 1.784731 0.000000 5.356708 2.776193 7.695896 8.540601 7.634953 6.340194 7.630498 6.275198 7.620271 8.485845 8.965279 9.934392 4.199708 3.583126 3.987905 2.181681 4.164246 1.103906 8.166143 6.592342 6.885956 8.622057 6.424537 5.448637 8.615026 6.886291 9.464380 8.773329 8.043047 9.653966 8.216247 9.629293 9.990546 10.500852 10.582524 4.759264 3.675913 3.358993 4.562360 4.594639 4.739569 3.106257 2.501365 5.264157 3.841623 4.021664 1.797197 1.786326 0.000000 0.8678527 0.1635574 0.1548331 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= 236 236 236 236 236 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 14535 NPrTT= 71347 LenC2= 12783 LenP2D= 40113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.723537956495 -756.860763578653 -0.137225622158 -757.180198998968 -0.319435420315 -757.184043547222 -0.003844548255 -757.188854357849 -0.004810810627 -757.189016395331 -0.000162037482 -757.189026889666 -0.000010494335 -757.189149376399 -0.000122486733 -757.189149937729 -0.000000561330 -757.189149906727 0.000000031002 -757.189150056716 -0.000000149988 -757.189150058598 -0.000000001883 -757.189150058910 -0.000000000312 -757.189150058969 -0.000000000058 -757.189150058940 0.000000000028 -757.189150059 15 7.536408165653e+02 -4.677018029058e+03 1.707745940290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82029360e-01 -9.17427998e-02 -1.63376454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003511196 0.009300906 0.000278277 -0.008157804 0.017198956 0.006588315 0.004748395 -0.007382344 -0.002465474 -0.006777833 -0.002575475 0.005549944 -0.001788575 0.003449694 -0.000668096 0.006338645 0.007682578 0.011601942 -0.007552914 0.001046275 -0.001484376 0.005684480 -0.006158029 -0.000955074 0.002222637 -0.003897387 0.004795866 -0.002201867 0.004158014 -0.002400378 -0.001882234 -0.001872728 -0.002552702 -0.001252857 0.003779073 0.003818719 0.000154113 0.011871754 0.012246462 -0.002611967 -0.014762109 -0.004451210 0.007565499 -0.008887738 -0.001274114 0.000181727 -0.007199921 -0.009561602 -0.000582945 -0.001473071 -0.003286084 -0.000664816 -0.003106305 0.000736418 0.003986236 -0.004786427 0.002565166 0.002361854 0.000058940 -0.004310015 0.001721175 0.000257845 -0.001520361 0.003745435 0.003870925 -0.000806833 0.001742677 -0.004057069 -0.002888685 -0.001942407 0.000787744 0.001804564 0.003152656 0.000673807 0.002165127 -0.002095748 -0.002757941 0.001402408 0.004181341 0.004910662 0.002284803 0.001466743 -0.002426218 -0.007174850 -0.004207666 0.002192234 -0.000258000 0.005952974 -0.003260790 0.001884535 -0.004736518 -0.003537389 -0.002705793 0.002730240 0.004754571 -0.004616813 -0.001095030 0.002903895 0.004443418 0.005536435 -0.005178508 0.000827135 0.002982163 0.003558928 -0.005665636 -0.004275472 -0.001549272 -0.006124803 -0.004581925 -0.004928445 -0.000176675 -0.000250326 -0.001338041 -0.005929585 -0.000934400 0.001143884 -0.003309206 -0.001253528 0.003228171 0.002925931 -0.002470032 -0.002026339 0.003281564 0.000307554 0.004438563 0.001189684 0.005042405 0.000893452 0.002632580 -0.002839378 0.004131935 -0.006123229 -0.005687764 -0.000090549 0.001818339 0.003905933 -0.001930729 -0.000113642 -0.005584768 -0.000876210 0.005576400 0.003662793 0.001863794 0.004335848 -0.000434140 -0.002097566 -0.003930208 0.017198956 0.004574172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.197621302507 -757.197653653841 -0.000032351335 -757.197653591853 0.000000061988 -757.197653722471 -0.000000130618 -757.197653724558 -0.000000002088 -757.197653725102 -0.000000000543 -757.197653725122 -0.000000000020 -757.197653725 7 7.530922769655e+02 -4.644654936499e+03 1.691845113416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654482. IVT= 197244 IEndB= 197244 NGot= 939524096 MDV= 507043947 LenX= 507043947 LenY= 506984942 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748480 -13.980432 -9.933432 -9.928579 -9.914326 -9.913292 -9.909590 -9.901306 -9.896485 -9.889401 -9.881297 -9.878819 -9.877856 -9.877801 -9.875816 -9.873514 -9.871730 -9.870374 -0.919514 -0.827979 -0.785733 -0.686950 -0.681357 -0.674920 -0.668985 -0.655343 -0.625248 -0.600170 -0.585625 -0.556924 -0.554715 -0.549121 -0.524426 -0.499096 -0.469050 -0.450040 -0.436719 -0.426445 -0.420028 -0.414069 -0.405049 -0.396951 -0.386660 -0.380838 -0.377096 -0.364260 -0.354984 -0.349059 -0.347402 -0.336131 -0.334754 -0.331480 -0.330491 -0.324826 -0.319338 -0.315487 -0.309337 -0.305700 -0.300895 -0.292501 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1.958960 1.842827 2.494905 2.544261 2.374606 2.222289 1.748990 2.088857 2.258782 2.065433 1.924258 2.053794 1.782209 1.933876 1.948560 1.888793 2.079078 1.915908 1.856980 2.055960 1.706258 1.953300 2.095689 2.341544 2.416248 2.440125 2.593625 2.955529 2.902321 2.917344 2.935732 3.042835 2.888490 2.976636 3.011541 2.995575 3.064305 2.947443 2.869580 2.785396 2.861219 2.913148 2.584748 2.893358 2.793733 2.707341 2.679686 2.850251 2.635199 2.705133 2.767734 2.666016 2.615261 2.645702 2.677311 2.776220 2.694588 2.675100 2.741153 2.695059 2.658518 2.751326 2.750987 2.771270 3.118095 2.810757 2.734365 2.904709 2.768477 2.747063 2.870272 2.882914 3.230716 2.910093 3.030077 3.785536 3.190538 5.245709 57.415483 57.403293 57.407499 57.410951 57.402869 57.395505 57.398860 57.395536 57.384590 57.394277 57.396784 57.401405 57.389865 57.393203 57.378121 57.388410 80.072403 105.842729 7.530922769655D+02 PT3156.900S Mon Dec 4 09:51:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293211 -0.116998 0.325607 0.360764 -0.211839 -0.079072 -0.572340 -0.539997 -0.493823 -0.848054 -0.803325 -0.807299 -0.276087 -0.381233 -0.324966 -0.318376 -0.693192 -0.689753 0.244439 0.223920 0.255474 0.229110 0.237267 0.212410 0.231638 0.205741 0.218706 0.210591 0.234319 0.216448 0.235929 0.215499 0.242140 0.214624 0.213682 0.192504 0.207896 0.209279 0.214111 0.192394 0.205366 0.189552 0.200309 0.211321 0.210627 0.232530 0.211663 0.211998 0.231708 0.00000 -9.91329 -9.90959 -9.90131 -9.89649 -9.88940 -9.88130 -9.87882 -9.87786 -9.87780 -9.87582 -9.87351 -9.87173 -9.87037 -0.91951 -0.82798 -0.78573 -0.68695 -0.68136 -0.67492 -0.66898 -0.65534 -0.62525 -0.60017 -0.58563 -0.55692 -0.55471 -0.54912 -0.52443 -0.49910 -0.46905 -0.45004 -0.43672 -0.42645 -0.42003 -0.41407 -0.40505 -0.39695 -0.38666 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74848 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6PX 6PY 6PZ 5 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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-0.000028924 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222723 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13103.inp" -scrdir="/scratch/" chk=000222723-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 000222723 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000506 0.000102 0.074372 0.024738 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.721582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.5198997085 242 556 242 71 71 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745599 0.000000 2.478660 6.199659 0.000000 3.734181 7.356547 1.588219 0.000000 3.547462 6.931441 2.297779 1.574362 0.000000 1.469339 4.936783 1.563051 2.430340 2.448821 0.000000 2.813279 6.422598 1.566261 2.451968 2.445468 2.503982 0.000000 2.555779 5.552771 2.469161 2.444590 1.558647 1.571587 2.939455 0.000000 3.536903 6.943946 2.473030 2.446665 1.557861 2.971990 1.570487 2.503859 0.000000 3.144934 6.561165 1.530623 2.673974 3.779053 2.588922 2.601453 3.864587 3.867491 0.000000 4.414392 7.708669 2.643287 1.549877 2.619813 2.960938 3.894967 2.978136 3.884173 3.279055 0.000000 5.023802 8.739929 2.626631 1.547652 2.619357 3.869730 2.985910 3.880229 2.968282 3.258327 2.488919 0.000000 1.467137 2.491896 3.805719 4.874380 4.543991 2.451688 4.244704 3.193126 4.743329 4.375342 5.248993 6.290408 0.000000 2.415567 1.485548 4.875900 6.132082 5.759213 3.765734 4.988768 4.527425 5.624217 5.265398 6.671127 7.435201 1.535909 0.000000 4.452916 1.488060 6.740253 7.946427 7.776508 5.537309 7.197575 6.393944 7.905634 6.804404 8.111517 9.323156 3.241225 2.472276 0.000000 4.835680 1.486847 7.310976 8.479687 7.891171 6.116739 7.278885 6.576746 7.711826 7.745906 8.971839 9.811063 3.736521 2.483276 2.484430 0.000000 5.674951 2.526908 7.907291 8.964277 8.748391 6.580581 8.479613 7.269766 9.052796 8.021422 8.935451 10.411992 4.317181 3.803898 1.540838 3.178327 0.000000 5.125283 2.522195 7.515781 8.509339 7.656371 6.288482 7.308736 6.385994 7.439447 8.223851 9.081684 9.831107 4.114029 3.159734 3.816757 1.540632 4.312149 0.000000 4.557243 7.741957 3.351281 2.275666 1.104095 3.439489 3.443564 2.246642 2.247751 4.777408 2.962822 2.973948 5.412185 6.658313 8.633499 8.658719 9.505729 8.284656 0.000000 2.094979 4.980926 2.208085 2.852439 3.192648 1.112469 3.485007 2.228992 3.989913 2.744290 2.794006 4.309694 2.592445 4.016491 5.321844 6.314641 6.220512 6.641491 4.050992 0.000000 2.331399 5.637342 2.204181 3.401039 3.201312 2.641825 1.101625 3.251869 2.237041 3.000402 4.726026 4.077713 3.710984 4.170236 6.468122 6.382750 7.820456 6.453548 4.215518 3.653187 0.000000 3.764417 7.320978 2.209641 2.916757 3.221323 3.475329 1.105180 3.973240 2.232159 2.744425 4.379724 2.884232 5.224703 5.854819 8.026329 8.141824 9.366574 8.227587 4.099153 4.346364 1.782460 0.000000 3.293854 5.824635 3.257060 2.929636 2.225676 2.235617 3.981012 1.104410 3.482773 4.504892 2.896395 4.384358 3.568712 5.019739 6.569988 6.916711 7.239317 6.711012 2.518711 2.390226 4.330811 4.972680 0.000000 2.581758 5.096023 3.203818 3.397493 2.214585 2.215047 3.229302 1.105410 2.635425 4.603529 4.076809 4.716735 3.002836 4.122650 6.143861 5.932053 7.018611 5.547427 2.755049 2.987811 3.252404 4.309700 1.784597 0.000000 4.601604 8.017578 3.226366 2.894183 2.215633 3.992226 2.230695 3.482844 1.104802 4.465375 4.348608 2.838189 5.842460 6.679322 8.986557 8.734957 10.152498 8.412525 2.523047 4.956256 2.997180 2.393132 4.357585 3.641540 0.000000 3.554051 6.536379 3.252427 3.412376 2.212483 3.329159 2.236045 2.665728 1.104729 4.655883 4.735233 4.063780 4.567964 5.283903 7.652451 7.135150 8.774387 6.692517 2.726388 4.402117 2.410409 2.982389 3.645374 2.319324 1.779354 0.000000 4.113690 7.569522 2.190798 2.977203 4.216126 3.551662 2.858525 4.643051 4.124758 1.106062 3.694704 2.997475 5.419867 6.227273 7.821316 8.694925 9.076932 9.151151 5.130780 3.788740 3.409966 2.560531 5.321702 5.384508 4.466818 5.025129 0.000000 3.597306 6.746067 2.196424 2.956749 4.214078 2.861945 3.565504 4.143057 4.645598 1.107132 2.997831 3.637357 4.577723 5.600485 6.808315 8.050384 7.889735 8.610477 5.121654 2.569904 3.982952 3.790676 4.533532 5.009856 5.270203 5.445187 1.790374 0.000000 2.852007 5.933658 2.174711 3.607340 4.456416 2.844608 2.872285 4.296924 4.319993 1.105344 4.260683 4.258224 4.013334 4.627681 6.108920 7.064451 7.420690 7.675922 5.524186 3.031183 2.857536 3.035645 5.007386 4.843417 5.003836 4.923307 1.787552 1.785141 0.000000 5.372469 8.610561 3.589151 2.191014 2.956988 3.905923 4.634603 3.556210 4.314965 4.302316 1.106659 2.690485 6.160437 7.611321 9.067497 9.842100 9.819021 9.838671 2.884438 3.791066 5.544596 5.056994 3.306939 4.598795 4.587822 5.155256 4.574540 4.042145 5.319063 0.000000 4.056056 6.997827 2.921962 2.235885 2.857972 2.635084 4.254827 2.622915 4.231706 3.604736 1.102793 3.489519 4.613193 6.108176 7.362136 8.300386 8.064200 8.422420 3.224165 2.192352 4.897440 4.939453 2.240231 3.698928 4.894802 4.894474 4.277657 3.202615 4.413451 1.780052 0.000000 4.838951 8.103555 2.947720 2.197486 3.568508 3.485931 4.328801 3.890770 4.634056 3.033222 1.106736 2.741629 5.698808 7.061775 8.333421 9.429099 9.176460 9.697127 4.001558 3.133372 5.143111 4.633953 3.856867 4.987571 5.047388 5.556772 3.315222 2.488470 4.053262 1.782618 1.782942 0.000000 5.124994 8.855666 2.847294 2.227785 2.892186 4.208039 2.616004 4.234684 2.633650 3.490503 3.486125 1.102065 6.494073 7.473399 9.527184 9.810697 10.714207 9.786701 3.306161 4.853187 3.687507 2.215901 4.937329 4.879693 2.232097 3.703289 3.072570 4.140837 4.326363 3.738244 4.400548 3.755744 0.000000 5.853224 9.503953 3.572768 2.190570 2.910862 4.607584 3.882632 4.293378 3.469006 4.308801 2.740354 1.106901 7.032401 8.251469 10.134241 10.565672 11.145353 10.477713 2.840323 4.998288 4.977756 3.834016 4.620505 5.117977 3.153143 4.490815 4.073317 4.566742 5.330223 2.472191 3.755209 3.121420 1.783088 0.000000 5.453120 9.144294 2.978860 2.195566 3.572067 4.321592 3.587193 4.634493 3.925936 3.069710 2.693844 1.106563 6.717788 7.845312 9.571739 10.288260 10.667831 10.454279 3.992675 4.566239 4.616248 3.317241 5.073075 5.546509 3.840998 5.027575 2.578479 3.272132 4.118051 2.973756 3.744604 2.477306 1.782447 1.783196 0.000000 2.122891 2.747144 4.063197 5.069353 4.999682 2.709096 4.841861 3.628814 5.432458 4.374596 5.141357 6.516318 1.113519 2.196412 2.985364 4.187563 3.899148 4.790088 5.849371 2.367360 4.446610 5.769639 3.764252 3.706235 6.519941 5.418977 5.471344 4.309938 4.042053 6.083379 4.392377 5.447196 6.868404 7.254523 6.803639 0.000000 2.136771 2.759743 4.228403 5.010937 4.383916 2.743723 4.590366 2.900760 4.719556 5.075332 5.331133 6.482943 1.109912 2.175923 3.739481 3.825452 4.539066 3.822274 5.083299 2.941073 4.152041 5.655188 3.100556 2.482069 5.815780 4.395571 6.102695 5.263552 4.884015 6.103808 4.609249 5.955006 6.720333 7.085510 7.043427 1.798644 0.000000 2.652888 2.127049 5.022946 6.240841 5.659741 4.031802 4.798862 4.554919 5.291782 5.599465 6.983660 7.463414 2.151644 1.104153 3.380108 2.515011 4.638727 2.751366 6.517637 4.539678 3.880051 5.651618 5.181853 3.939793 6.293614 4.775570 6.472531 6.107421 4.993498 7.866848 6.512278 7.476020 7.366401 8.251425 7.984935 3.090079 2.471651 0.000000 2.592386 2.171323 4.831843 6.253993 6.116017 3.987701 4.952747 5.040353 5.868479 4.915819 6.836587 7.442352 2.171346 1.115463 2.608725 3.063203 4.122181 4.003208 7.107163 4.201663 4.086414 5.666509 5.621970 4.791211 6.875077 5.662106 5.811212 5.278390 4.099090 7.851266 6.377198 7.073822 7.432378 8.355623 7.725449 2.571393 3.090854 1.779432 0.000000 5.002730 2.163631 7.249503 8.576536 8.473896 6.203954 7.602258 7.179740 8.448537 7.162253 8.838906 9.869843 3.990399 2.937987 1.120142 2.687589 2.190342 4.199401 9.390726 6.053216 6.788117 8.331896 7.465488 6.920887 9.496508 8.197741 8.107287 7.229767 6.336230 9.840824 8.169456 8.989394 9.993208 10.748027 10.066035 3.821388 4.621477 3.719227 2.714429 0.000000 3.942926 2.105450 6.025597 7.221870 7.232097 4.877921 6.667632 5.892227 7.466451 5.959013 7.286673 8.582703 2.855254 2.513787 1.106179 3.399755 2.163295 4.616601 8.119950 4.519488 6.045396 7.467124 6.041600 5.826622 8.542101 7.361750 6.986776 5.856368 5.301433 8.270745 6.550756 7.416541 8.857875 9.408030 8.746155 2.299754 3.538918 3.587890 2.465889 1.781192 0.000000 5.023768 2.163911 7.437303 8.726166 8.201309 6.420845 7.260321 7.011466 7.831405 7.762084 9.351522 9.957215 4.170835 2.696883 2.939244 1.120044 3.883235 2.189550 9.036864 6.709506 6.273953 8.015742 7.492965 6.376424 8.805177 7.262160 8.631176 8.164334 6.973805 10.268189 8.779817 9.753594 9.854165 10.778789 10.399446 4.691830 4.457919 2.557622 2.926800 2.732692 3.787903 0.000000 5.768598 2.105818 8.244242 9.394920 8.841642 6.995580 8.311672 7.465081 8.750774 8.611901 9.775082 10.765033 4.557790 3.401741 2.543156 1.105392 2.731059 2.161726 9.587073 7.071312 7.436684 9.181047 7.700572 6.855240 9.789395 8.189423 9.588068 8.825899 7.917440 10.642060 9.035734 10.200247 10.816985 11.511426 11.208855 4.812752 4.616728 3.594550 3.892953 2.657830 3.617040 1.781640 0.000000 6.334662 3.476952 8.428316 9.502181 9.440816 7.174587 9.114239 7.990384 9.793592 8.366187 9.370061 10.921559 5.060811 4.610795 2.188877 4.152045 1.106235 5.378751 10.224785 6.693908 8.488758 9.948889 7.926837 7.851566 10.888580 9.603342 9.400800 8.130341 7.742437 10.275234 8.500806 9.494948 11.269299 11.679623 11.077176 4.470843 5.401630 5.526772 4.729064 2.514864 2.496968 4.709501 3.643813 0.000000 6.378297 2.838690 8.717202 9.783959 9.441805 7.373352 9.153791 7.954877 9.660006 8.910898 9.835548 11.234091 5.002578 4.279848 2.206669 2.943958 1.105067 3.989346 10.170769 7.115879 8.424321 10.051853 7.951324 7.574308 10.752395 9.272987 9.956262 8.856395 8.278142 10.698497 8.966161 10.138598 11.479187 11.957590 11.550340 4.766588 5.109130 4.925781 4.667152 2.571938 3.100739 3.661703 2.158949 1.783938 0.000000 5.542919 2.773118 7.684135 8.580667 8.308790 6.258746 8.346584 6.783054 8.772334 7.927400 8.433143 10.078385 4.117923 3.963311 2.181342 3.594724 1.103952 4.421130 8.978193 5.830268 7.790274 9.297621 6.607481 6.559367 9.876949 8.503891 9.016790 7.730363 7.464938 9.242937 7.490752 8.737232 10.459410 10.728566 10.375105 3.627580 4.129841 4.791770 4.483543 3.106853 2.509121 4.483655 3.273817 1.797430 1.785529 0.000000 6.124816 3.473437 8.489007 9.495161 8.590379 7.321314 8.163103 7.382524 8.266549 9.194525 10.130050 10.771890 5.186686 4.132020 4.629760 2.188719 5.021297 1.106244 9.192489 7.719952 7.262823 9.035996 7.736976 6.490955 9.187998 7.450659 10.084620 9.630179 8.606987 10.874534 9.495809 10.757579 10.662075 11.415822 11.418011 5.874522 4.909655 3.623880 4.856642 4.835862 5.526628 2.507785 2.502243 6.042947 4.495441 5.229907 0.000000 4.510485 2.823758 6.787278 7.752228 6.823360 5.658336 6.427014 5.667995 6.485336 7.599996 8.457668 9.007523 3.744579 2.909902 4.273565 2.205124 5.018232 1.105348 7.446734 6.168899 5.571831 7.332103 6.114015 4.761493 7.419226 5.685931 8.472037 8.088090 7.102754 9.191227 7.890356 9.119064 8.893953 9.641475 9.683049 4.617883 3.421810 2.181874 3.777437 4.674150 4.886791 2.575643 3.098608 6.079311 4.875163 5.063537 1.784731 0.000000 5.356708 2.776193 7.695896 8.540601 7.634953 6.340194 7.630499 6.275198 7.620271 8.485845 8.965279 9.934392 4.199708 3.583126 3.987905 2.181681 4.164246 1.103906 8.166142 6.592342 6.885956 8.622056 6.424537 5.448637 8.615025 6.886291 9.464380 8.773329 8.043047 9.653966 8.216247 9.629293 9.990545 10.500852 10.582524 4.759263 3.675912 3.358993 4.562360 4.594638 4.739570 3.106257 2.501366 5.264157 3.841623 4.021665 1.797198 1.786326 0.000000 C16H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:17,18,11,12,10,15,16,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)/rA:49ONCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s2;s2;s15;s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8678527 0.1635574 0.1548331 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= 14535 NPrTT= 71347 LenC2= 12783 LenP2D= 40113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.20D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.752925162058 -756.884141852728 -0.131216690670 -757.189920844528 -0.305778991800 -757.192586731192 -0.002665886664 -757.197484851464 -0.004898120272 -757.197634128801 -0.000149277337 -757.197645741710 -0.000011612909 -757.197434294662 0.000211447049 -757.197434922445 -0.000000627783 -757.197434907062 0.000000015383 -757.197435048453 -0.000000141391 -757.197435050299 -0.000000001846 -757.197435050708 -0.000000000408 -757.197435050729 -0.000000000022 -757.197435050685 0.000000000045 -757.197435051 15 7.530933311082e+02 -4.644656193366e+03 1.691845527499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654894. IVT= 197656 IEndB= 197656 NGot= 939524096 MDV= 507043535 LenX= 507043535 LenY= 506984530 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= 29403 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439471353. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 1.59D+02 1.90D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.25D+01 3.31D-01. 147 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.21D-02 9.11D-03. 147 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.13D-06 1.55D-04. 55 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.77D-10 1.29D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 8.77D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 646 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.526 0.602 172.120 0.110 0.188 157.032 289.820 1.320 274.789 0.363 2.388 266.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4299.800S Mon Dec 4 10:09:17 2017 -18.74850 -13.98040 -9.93341 -9.92858 -9.91432 -9.91328 -9.90958 -9.90130 -9.89646 -9.88939 -9.88128 -9.87882 -9.87784 -9.87779 -9.87583 -9.87351 -9.87172 -9.87036 -0.91952 -0.82796 -0.78572 -0.68695 -0.68135 -0.67492 -0.66898 -0.65534 -0.62525 -0.60018 -0.58562 -0.55693 -0.55471 -0.54912 -0.52442 -0.49909 -0.46905 -0.45003 -0.43672 -0.42644 -0.42001 -0.41406 -0.40504 -0.39695 -0.38666 -0.38083 -0.37709 -0.36426 -0.35498 -0.34906 -0.34740 -0.33613 -0.33475 -0.33148 -0.33049 -0.32483 -0.31934 -0.31549 -0.30934 -0.30570 -0.30089 -0.29250 -0.28588 -0.28490 -0.28143 -0.27609 -0.26589 -0.26414 -0.25548 -0.23700 -0.23567 -0.19150 -0.15438 0.05588 0.07515 0.08508 0.08913 0.08986 0.09367 0.09977 0.10231 0.11239 0.11887 0.12308 0.12439 0.12853 0.13010 0.13582 0.13821 0.13974 0.14446 0.14801 0.15098 0.15283 0.16262 0.16358 0.16520 0.16963 0.17239 0.17601 0.17702 0.18237 0.18410 0.18830 0.19192 0.19227 0.19489 0.20145 0.20398 0.20797 0.21458 0.22012 0.22190 0.22537 0.23061 0.23642 0.24307 0.24504 0.25550 0.26212 0.27144 0.27533 0.27780 0.28030 0.28366 0.29169 0.30653 0.30942 0.31119 0.31362 0.31558 0.32451 0.32666 0.33582 0.34600 0.35019 0.36462 0.36818 0.37768 0.38407 0.38832 0.39357 0.40942 0.41410 0.41643 0.41815 0.42132 0.43926 0.44853 0.45332 0.46504 0.47700 0.48357 0.48756 0.49225 0.49531 0.50610 0.51073 0.52066 0.53106 0.53520 0.55806 0.57319 0.59964 0.60737 0.61965 0.63546 0.65848 0.68328 0.72127 0.74736 0.76855 0.80084 0.82035 0.85770 0.88439 0.89451 0.90065 0.90799 0.92557 0.93787 0.94650 0.95280 0.96425 0.96890 0.97616 0.99357 1.01152 1.03623 1.04582 1.05310 1.05930 1.06424 1.06674 1.07371 1.09339 1.09562 1.10227 1.10420 1.11628 1.12345 1.13894 1.14459 1.15640 1.16222 1.17938 1.18284 1.19329 1.20340 1.20656 1.21868 1.24515 1.25884 1.27178 1.29924 1.30182 1.30668 1.34405 1.36685 1.37683 1.38529 1.42255 1.48153 1.52046 1.52535 1.85114 22.45828 22.50647 22.55113 22.56026 22.60215 22.62783 22.63110 22.64047 22.64909 22.65287 22.66815 22.67204 22.69873 22.70076 22.71105 22.73390 31.54461 41.59404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.304542 -0.109247 0.306267 0.352214 -0.205495 -0.057827 -0.556949 -0.534760 -0.483350 -0.829357 -0.787415 -0.790936 -0.249582 -0.392422 -0.325496 -0.323295 -0.673567 -0.672089 0.237550 0.211565 0.250463 0.222704 0.235477 0.209429 0.227467 0.202947 0.214490 0.206128 0.235523 0.211922 0.230610 0.213100 0.237721 0.210157 0.210989 0.178509 0.202054 0.213003 0.208188 0.188372 0.206837 0.187938 0.202751 0.205794 0.207855 0.226014 0.205302 0.210853 0.226134 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 O N C C C C C C C C C C C C C C C C -0.304542 -0.109247 0.306267 0.352214 0.032055 0.153738 -0.083782 -0.089854 -0.052935 -0.173216 -0.131783 -0.132070 0.130981 0.028769 0.069714 0.067394 -0.033903 -0.029800 0.00000 1.80375628e-01 -1.87707544e-01 -1.72489666e-01 2.11526312e+02 6.01515343e-01 1.72119511e+02 1.09788968e-01 1.87741239e-01 1.57032242e+02 -20.4110 -11.9000 -8.4074 -0.0008 -0.0006 0.0002 8.1905 20.3690 38.8728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1956 17.7975 38.2433 53.6979 77.0992 78.6996 99.1516 129.4151 158.2547 163.1338 181.4123 196.9509 208.6875 214.8931 221.2306 224.6765 247.1002 275.6105 279.9642 295.2406 314.2908 341.8647 353.5766 383.7907 409.0895 418.6374 449.2566 454.1424 472.0014 509.9522 532.3717 571.3457 583.4687 639.5585 733.9458 741.6972 777.7985 792.3881 794.6227 805.0917 817.9211 830.8548 880.7408 911.0264 914.1292 928.6643 936.0475 942.3251 955.0175 959.8878 983.0157 988.3759 997.3500 1031.0796 1032.0781 1053.1919 1062.6940 1065.4522 1075.0969 1076.8850 1084.4091 1094.0881 1107.1812 1123.5605 1135.2237 1149.8881 1159.8748 1163.3218 1196.9406 1204.0275 1206.9130 1219.2291 1226.1823 1229.5565 1245.8825 1261.8513 1269.7183 1274.0802 1281.6286 1291.5405 1292.1395 1299.4766 1314.7329 1317.9312 1350.0443 1361.7627 1369.4309 1377.8247 1382.0521 1382.6401 1386.8504 1392.9082 1396.9279 1456.0030 1459.9596 1460.8433 1462.6814 1469.7074 1470.0550 1471.7842 1474.4414 1475.9826 1480.2880 1482.4495 1485.6917 1486.1760 1488.5533 1490.9014 1493.7735 1498.5885 2849.9363 2858.9293 2906.5885 2923.9127 2933.3279 2968.3674 2974.1355 2978.3289 2981.0312 2982.2123 2989.9528 2998.4731 3003.2654 3013.0379 3022.6983 3031.2648 3042.6009 3051.3889 3053.2306 3056.1021 3056.8254 3058.5408 3063.0270 3069.3319 3073.5229 3075.0668 3086.1493 3088.4538 3090.2876 3090.6172 3095.4867 3.3337 3.2889 3.1698 2.9629 2.1967 2.4336 2.0499 1.7945 2.0045 1.6677 1.5298 1.1346 1.4828 1.4881 1.5998 1.7583 2.0384 2.0987 2.3295 2.1929 2.3560 2.4531 2.4403 2.6067 2.1804 2.7281 2.5402 2.8409 2.6858 2.9421 3.5221 3.9393 3.3636 3.3843 2.5767 2.7367 2.1604 1.1375 1.1901 1.2388 1.7078 2.0482 2.2841 2.2541 1.9125 1.8567 1.6030 1.5847 2.0873 2.2769 2.4725 2.0693 1.5904 2.4209 2.1883 2.3862 2.5615 1.6889 1.9276 1.2555 2.1499 2.7272 1.5510 1.6920 2.2451 2.1537 1.4812 1.6800 1.8923 1.7064 2.2277 1.8265 1.9363 1.7191 1.7015 1.5336 1.9078 1.1223 1.2013 1.2406 1.5140 1.5162 1.9838 1.3339 1.3503 1.3401 1.3500 1.2172 1.2467 1.2371 1.2358 1.4021 1.2168 1.0753 1.0550 1.0603 1.0537 1.0613 1.0617 1.0546 1.0613 1.0577 1.0591 1.0550 1.0757 1.0652 1.0783 1.0749 1.0714 1.0594 1.0720 1.0713 1.0703 1.0619 1.0822 1.0363 1.0377 1.0377 1.0355 1.0358 1.0979 1.0610 1.0621 1.0659 1.0876 1.0873 1.0887 1.1001 1.1022 1.0919 1.0979 1.0978 1.1027 1.0985 1.0985 1.0981 1.0971 1.0989 1.1003 1.1003 1.0960 0.0002 0.0006 0.0027 0.0050 0.0077 0.0089 0.0119 0.0177 0.0296 0.0261 0.0297 0.0259 0.0380 0.0405 0.0461 0.0523 0.0733 0.0939 0.1076 0.1126 0.1371 0.1689 0.1797 0.2262 0.2150 0.2817 0.3021 0.3452 0.3525 0.4508 0.5881 0.7577 0.6747 0.8156 0.8178 0.8870 0.7700 0.4208 0.4428 0.4731 0.6731 0.8330 1.0439 1.1022 0.9416 0.9434 0.8275 0.8291 1.1216 1.2360 1.4077 1.1910 0.9321 1.5164 1.3734 1.5595 1.7044 1.1296 1.3127 0.8579 1.4896 1.9234 1.1202 1.2585 1.7047 1.6778 1.1740 1.3396 1.5973 1.4575 1.9119 1.5997 1.7153 1.5313 1.5561 1.4387 1.8121 1.0734 1.1626 1.2193 1.4893 1.5085 2.0203 1.3651 1.4500 1.4641 1.4917 1.3615 1.4030 1.3934 1.4004 1.6028 1.3990 1.3430 1.3249 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