Gaussian 09 GINC-KIMIK2068 CBGUSER 000146369 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2338999999997 0 1 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27080.inp" -scrdir="/scratch/" chk=000146369.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146369 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 16 16 16 16 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 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 24 24 26 26 26 27 28 28 29 30 30 30 10 14 15 21 21 25 30 25 9 9 18 20 41 27 11 15 31 12 32 33 14 34 35 16 17 19 36 37 38 39 40 18 21 20 25 22 23 24 26 42 43 44 27 45 28 46 47 48 49 29 29 50 51 52 53 54 1.4376 1.4353 1.4313 1.355 1.2171 1.3548 1.4313 1.2172 1.2549 1.2549 1.3856 1.3857 1.0138 1.4199 1.5189 1.5163 1.0969 1.508 1.0934 1.0968 1.5139 1.0965 1.093 1.5318 1.532 1.5017 1.0997 1.0952 1.0932 1.0957 1.0962 1.3523 1.472 1.3523 1.4721 1.5048 1.3898 1.3898 1.5049 1.0953 1.0937 1.0953 1.3949 1.0871 1.3949 1.0861 1.0952 1.0953 1.0937 1.3948 1.3948 1.0861 1.087 1.0941 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 25 18 18 20 6 6 7 1 1 1 11 11 15 10 10 10 12 12 32 11 11 11 14 14 34 16 16 16 17 17 19 1 1 1 12 12 37 2 2 2 10 10 39 13 13 18 13 13 20 8 8 16 13 13 23 8 8 17 2 2 3 18 18 18 42 42 43 19 19 27 19 19 28 4 4 5 20 20 20 47 47 48 9 9 23 24 24 29 27 27 28 4 4 4 52 52 53 1 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 14 21 30 20 41 41 7 27 27 11 15 31 15 31 31 12 32 33 32 33 33 14 34 35 34 35 35 17 19 36 19 36 36 12 37 38 37 38 38 10 39 40 39 40 40 18 21 21 20 25 25 16 22 22 23 24 24 17 26 26 3 16 16 42 43 44 43 44 44 27 45 45 28 46 46 5 17 17 47 48 49 48 49 49 23 29 29 29 50 50 28 51 51 52 53 54 53 54 54 108.4293 115.0821 115.0782 124.7124 117.5762 117.5758 122.0197 118.9856 118.9946 106.1731 109.8495 106.2389 113.522 110.2565 110.4629 101.4917 112.8617 111.0252 113.435 109.6123 108.3099 101.9277 109.8169 113.7925 109.9189 113.0038 108.2525 112.8494 109.9827 106.7042 109.9571 106.8709 110.3788 106.9621 107.616 109.8656 111.1875 112.5603 108.5279 109.011 106.1426 111.5993 110.3954 112.0469 107.4753 121.2294 116.5569 122.1746 121.2264 116.5966 122.136 119.6481 114.9714 125.3804 119.6591 119.6025 120.7384 119.6434 114.9338 125.4226 128.2577 108.3996 123.3427 110.1786 113.0037 110.1596 107.5386 108.3671 107.435 119.6272 119.1587 121.2139 119.6293 121.8462 118.5245 128.2615 108.4041 123.3344 110.171 110.1633 112.9652 108.3834 107.5704 107.4321 120.0184 119.9814 120.0001 120.0003 119.985 120.0147 120.0046 122.0277 117.9676 110.247 108.1141 110.2491 108.7272 110.7111 108.7248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 21 21 21 15 15 30 30 25 25 25 20 20 41 41 18 18 41 41 6 6 7 7 1 1 1 15 15 15 31 31 31 1 1 1 11 11 11 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 17 17 19 19 36 36 16 16 19 19 36 36 16 16 17 17 36 36 13 13 21 21 13 13 18 18 13 13 25 25 13 13 20 20 8 8 8 16 16 16 13 13 24 24 13 13 23 23 8 8 8 17 17 17 19 19 45 45 19 19 46 46 9 9 23 23 24 24 50 50 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 10 10 10 14 14 14 15 15 15 21 21 25 25 30 30 30 18 18 18 18 20 20 20 20 27 27 27 27 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 25 25 25 25 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 15 31 12 37 38 10 39 40 3 16 5 17 52 53 54 16 22 16 22 17 26 17 26 23 29 23 29 12 32 33 12 32 33 12 32 33 2 39 40 2 39 40 2 39 40 14 34 35 14 34 35 14 34 35 1 37 38 1 37 38 1 37 38 18 21 18 21 18 21 20 25 20 25 20 25 23 24 23 24 23 24 8 22 8 22 2 3 2 3 8 26 8 26 4 5 4 5 42 43 44 42 43 44 27 45 27 45 28 46 28 46 47 48 49 47 48 49 9 29 9 29 29 50 29 50 28 51 28 51 27 51 27 51 -15.4498 -138.5764 101.9335 -9.2224 110.3353 -131.6808 -90.0021 151.0866 34.2901 0.0099 -179.9742 -0.0034 -179.9681 61.324 -179.9439 -61.2135 -4.4394 175.4865 179.908 -0.1661 4.4256 -175.4093 -179.9218 0.2433 179.9371 -0.0039 -0.0816 179.9773 33.6313 155.3777 -82.798 154.4163 -83.8373 37.987 -81.0387 40.7077 162.532 -61.7822 54.439 174.1897 179.5256 -64.2531 55.4975 55.0921 171.3133 -68.936 -37.7335 78.7697 -159.7152 -159.0806 -42.5774 78.9376 79.7251 -163.7717 -42.2566 30.0024 -87.2279 150.7611 -86.4268 156.3429 34.332 152.525 35.2947 -86.7163 8.1793 -169.5944 -115.0048 67.2215 125.2607 -52.513 -8.1924 169.5281 115.0059 -67.2736 -125.1753 52.5452 -117.5132 62.4213 117.6233 -62.4423 -0.0394 179.8951 -2.4501 177.6323 175.1971 -4.7205 -92.2692 87.7457 89.9799 -90.0051 2.4759 -177.7079 -175.1169 4.6993 -87.7295 92.3037 89.9685 -89.9983 -60.17 179.511 59.3376 119.7511 -0.568 -120.7413 179.9233 0.041 -0.0104 -179.8927 -179.9333 0.018 0.0004 179.9517 60.6321 -58.8932 -179.0395 -119.1918 121.2829 1.1366 -179.9211 0.02 -0.0413 179.8998 0.0001 179.9499 -179.9529 -0.003 179.9215 0.0192 -0.0196 -179.9219 0.0095 179.9157 -179.9403 -0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 324 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 54 54 54 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= 26106 NPrTT= 134088 LenC2= 22037 LenP2D= 66791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.50D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00059 0.00123 0.00236 0.00291 0.00533 0.00631 0.00740 0.00885 0.01107 0.01271 0.01421 0.01528 0.01616 0.01664 0.01732 0.01815 0.01959 0.02072 0.02122 0.02143 0.02155 0.02161 0.02167 0.02200 0.02226 0.02301 0.02335 0.02953 0.03311 0.03680 0.04264 0.04687 0.04984 0.05184 0.05488 0.05637 0.05703 0.05860 0.06000 0.06137 0.06350 0.06566 0.06638 0.06707 0.06926 0.07056 0.07132 0.07254 0.07284 0.07492 0.08064 0.09296 0.09904 0.10018 0.10170 0.10736 0.11325 0.11529 0.11624 0.14162 0.14443 0.15441 0.15606 0.15715 0.15842 0.15913 0.15970 0.15999 0.16011 0.16015 0.16029 0.16086 0.16152 0.16310 0.16432 0.17743 0.19451 0.19880 0.21196 0.21979 0.22455 0.22992 0.23127 0.23460 0.24491 0.24613 0.24835 0.24967 0.25032 0.25085 0.25401 0.25496 0.25903 0.26397 0.27796 0.28208 0.28599 0.28933 0.30111 0.30379 0.30961 0.31400 0.31912 0.32333 0.32673 0.33649 0.33897 0.33940 0.34039 0.34063 0.34083 0.34104 0.34137 0.34169 0.34218 0.34264 0.34329 0.34377 0.34395 0.34414 0.34443 0.34487 0.34531 0.34595 0.35050 0.35163 0.35230 0.35255 0.35270 0.35975 0.36542 0.38770 0.39937 0.41303 0.41596 0.41866 0.42678 0.43684 0.44699 0.45382 0.46265 0.46571 0.46816 0.46962 0.47262 0.48483 0.53701 0.54017 0.63830 0.65221 0.79983 0.81241 0.90525 0.93937 0.97253 RFO step: Lambda=-2.39002271D-08. 1 2 0.00084832 0.00000069 0.00000066 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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2.93184 2.08400 2.09390 2.08752 2.08034 2.08663 2.61655 2.77544 2.61900 2.77867 2.85940 2.67846 2.67861 2.85717 2.08620 2.08017 2.09036 2.66018 2.06470 2.67635 2.06954 2.08852 2.09065 2.07851 2.67042 2.65968 2.06957 2.06497 2.08483 2.07700 2.08496 1.88842 2.00452 2.01287 2.16596 2.04566 2.04821 2.15520 2.06218 2.06569 1.83860 1.89884 1.89495 1.99797 1.90960 1.91996 1.77349 1.95578 1.93071 1.96925 1.93224 1.90036 1.79181 1.91121 1.97129 1.93041 1.96206 1.89551 1.92337 1.90487 1.88131 1.97440 1.90956 1.86736 1.85713 1.88469 1.89129 1.95142 1.97121 1.90476 1.92647 1.82222 1.90235 1.93342 1.92959 1.94695 2.07963 2.01607 2.18572 2.08010 2.09792 2.10356 2.04807 1.99933 2.23516 2.07468 2.14526 2.06279 2.05955 2.00684 2.21581 2.12212 2.00192 2.15893 1.93879 1.93574 1.93419 1.85160 1.89288 1.90831 2.08868 2.10853 2.08597 2.11670 2.08303 2.08345 2.11969 1.93603 2.22746 1.93135 1.93656 1.94254 1.89160 1.84494 1.91408 2.07000 2.07356 2.13949 2.10678 2.08945 2.08692 2.05137 2.09445 2.13735 1.92745 1.82760 1.92647 1.94112 1.90137 1.93934 -0.34638 -2.49620 1.69766 -0.08712 2.01044 -2.21167 -1.36276 2.84200 0.75964 -0.22393 2.89625 0.02007 -3.12563 1.02009 3.11121 -1.08348 -0.26679 2.84003 3.11199 -0.06438 0.30267 -2.79450 -3.07643 0.10959 -3.04612 0.11297 0.11133 -3.01278 0.63448 2.74124 -1.41777 2.71966 -1.45677 0.66741 -1.39959 0.70716 2.83134 -1.22068 0.78885 2.95632 3.01141 -1.26225 0.90522 0.85302 2.86255 -1.25316 -0.67219 1.37911 -2.78934 -2.76947 -0.71816 1.39657 1.37895 -2.85293 -0.73819 0.48010 -1.57375 2.55297 -1.55753 2.67180 0.51534 2.60355 0.54970 -1.60677 0.61910 -2.58303 -1.55902 1.52203 2.70195 -0.50019 -0.58342 2.61880 1.55430 -1.52667 -2.64900 0.55322 -1.08470 2.02400 3.05048 -0.12400 0.94642 -2.22806 -0.22961 2.95216 2.97888 -0.12253 -2.97567 0.14400 0.10119 -3.06233 0.16537 -3.02662 -3.03705 0.05415 -0.03019 3.10698 -3.11034 0.02683 -1.90115 2.32731 0.20434 1.20120 -0.85352 -2.97649 3.07937 -0.06527 -0.03090 3.10764 -3.10284 0.04346 0.00608 -3.13081 1.76737 -0.33312 -2.46981 -1.32514 2.85755 0.72087 -3.08718 0.03623 0.05743 -3.10235 0.01520 -3.13586 -3.13110 0.00103 3.10862 -0.02692 -0.01475 3.13290 -0.01095 3.12443 3.14010 -0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004867 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.204319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 23 23 24 24 26 26 26 27 28 28 29 30 30 30 10 14 15 21 21 25 30 25 9 9 18 20 41 27 11 15 31 12 32 33 14 34 35 16 17 19 36 37 38 39 40 18 21 20 25 22 23 24 26 42 43 44 27 45 28 46 47 48 49 29 29 50 51 52 53 54 1.4906 1.4899 1.492 1.4049 1.2665 1.4072 1.4783 1.2648 1.2918 1.2943 1.4056 1.4024 1.0212 1.4839 1.543 1.5283 1.1083 1.5494 1.1024 1.1076 1.5471 1.1048 1.1031 1.5397 1.5256 1.5515 1.1028 1.108 1.1047 1.1009 1.1042 1.3846 1.4687 1.3859 1.4704 1.5131 1.4174 1.4175 1.512 1.104 1.1008 1.1062 1.4077 1.0926 1.4163 1.0952 1.1052 1.1063 1.0999 1.4131 1.4074 1.0952 1.0927 1.1032 1.0991 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 25 18 18 20 6 6 7 1 1 1 11 11 15 10 10 10 12 12 32 11 11 11 14 14 34 16 16 16 17 17 19 1 1 1 12 12 37 2 2 2 10 10 39 13 13 18 13 13 20 8 8 16 13 13 23 8 8 17 2 2 3 18 18 18 42 42 43 19 19 27 19 19 28 4 4 5 20 20 20 47 47 48 9 9 23 24 24 29 27 27 28 4 4 4 52 52 53 1 2 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 14 21 30 20 41 41 7 27 27 11 15 31 15 31 31 12 32 33 32 33 33 14 34 35 34 35 35 17 19 36 19 36 36 12 37 38 37 38 38 10 39 40 39 40 40 18 21 21 20 25 25 16 22 22 23 24 24 17 26 26 3 16 16 42 43 44 43 44 44 27 45 45 28 46 46 5 17 17 47 48 49 48 49 49 23 29 29 29 50 50 28 51 51 52 53 54 53 54 54 108.1991 114.852 115.3301 124.1017 117.2075 117.3531 123.4844 118.1544 118.3545 105.3445 108.7971 108.5764 114.4729 109.4108 110.0047 101.6142 112.0557 110.6205 112.8292 110.7111 108.8837 102.6658 109.505 112.9448 110.6054 112.4154 108.6048 110.203 109.1372 107.7905 113.1264 109.4109 106.9912 106.4078 107.9821 108.3635 111.8109 112.9393 109.135 110.379 104.4051 108.9964 110.7769 110.5567 111.5527 119.1581 115.5093 125.2316 119.1819 120.196 120.53 117.3455 114.5529 128.0659 118.8707 122.9137 118.1896 118.0055 114.9783 126.9593 121.591 114.7004 123.6963 111.0861 110.9096 110.8221 106.0861 108.4538 109.3381 119.6717 120.8104 119.5177 121.2778 119.3482 119.3734 121.4477 110.9232 127.6287 110.6607 110.9528 111.2964 108.3763 105.7149 109.6702 118.6017 118.8058 122.5845 120.7091 119.7178 119.5709 117.5346 120.0034 122.461 110.436 104.7143 110.3786 111.2189 108.9397 111.1143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 21 21 21 15 15 30 30 25 25 25 20 20 41 41 18 18 41 41 6 6 7 7 1 1 1 15 15 15 31 31 31 1 1 1 11 11 11 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 17 17 19 19 36 36 16 16 19 19 36 36 16 16 17 17 36 36 13 13 21 21 13 13 18 18 13 13 25 25 13 13 20 20 8 8 8 16 16 16 13 13 24 24 13 13 23 23 8 8 8 17 17 17 19 19 45 45 19 19 46 46 9 9 23 23 24 24 50 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 10 10 10 14 14 14 15 15 15 21 21 25 25 30 30 30 18 18 18 18 20 20 20 20 27 27 27 27 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 25 25 25 25 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 15 31 12 37 38 10 39 40 3 16 5 17 52 53 54 16 22 16 22 17 26 17 26 23 29 23 29 12 32 33 12 32 33 12 32 33 2 39 40 2 39 40 2 39 40 14 34 35 14 34 35 14 34 35 1 37 38 1 37 38 1 37 38 18 21 18 21 18 21 20 25 20 25 20 25 23 24 23 24 23 24 8 22 8 22 2 3 2 3 8 26 8 26 4 5 4 5 42 43 44 42 43 44 27 45 27 45 28 46 28 46 47 48 49 47 48 49 9 29 9 29 29 50 29 50 28 51 28 51 27 51 27 -19.8619 -143.0354 97.2536 -4.9689 115.2154 -126.6944 -78.0915 162.8231 43.5121 -12.8271 165.9419 1.1513 -179.0839 58.4008 178.215 -62.1242 -15.2778 162.7269 178.3094 -3.6859 17.3309 -160.116 -176.2745 6.2786 -174.4987 6.5049 6.4083 -172.5881 36.3557 157.0623 -81.2317 155.8283 -83.4651 38.2409 -80.192 40.5146 162.2206 -69.9765 45.1606 169.3485 172.5044 -72.3584 51.8294 48.8422 163.9794 -71.8327 -38.502 79.0318 -159.8038 -158.6648 -41.1309 80.0335 79.0199 -163.4463 -42.2819 27.4873 -90.1894 146.2541 -89.2629 153.0604 29.5039 149.1504 31.4737 -92.0828 35.4581 -148.0041 -89.3399 87.1978 154.7983 -28.664 -33.4163 150.0547 89.0639 -87.4651 -151.7663 31.7047 -62.1663 115.9437 174.7617 -7.1283 54.2061 -127.6839 -13.1508 169.1546 170.6752 -7.0194 -170.4685 8.2713 5.8297 -175.4306 9.4753 -173.4212 -174.0076 3.0959 -1.7283 178.0183 -178.21 1.5366 -108.9609 133.3148 11.6766 68.7878 -48.9365 -170.5747 176.4297 -3.7449 -1.7702 178.0553 -177.7746 2.4965 0.3475 -179.3814 101.0955 -19.2474 -141.6674 -76.0833 163.5738 41.1538 -176.8797 2.0766 3.2925 -177.7512 0.8713 -179.6711 -179.3998 0.0577 178.1078 -1.5446 -0.8465 179.5011 -0.6264 179.0168 179.9153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2338999999997 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2146666 0.1246332 0.0938791 -18.76160 -18.75066 -14.19827 -14.03200 -10.02602 -10.02586 -9.95190 -9.95174 -9.95053 -9.95051 -9.94702 -9.94700 -9.93009 -9.92306 -9.91352 -9.91194 -9.91063 -9.90857 -9.90811 -9.90780 -9.90735 -9.90106 -9.90080 -9.90063 -9.89646 -1.12837 -1.03781 -1.03643 -0.96171 -0.95767 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6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.4598 6.2018 -2.1950 7.4330 -141.6804 -180.0254 -170.5392 -11.9583 -0.0752 -11.9808 22.4013 -15.9437 -6.4576 -11.9583 -0.0752 -11.9808 54.5780 94.9394 -31.2868 74.0533 85.6618 8.8461 21.9361 -33.5267 -18.0268 -61.3518 -8158.2213 -4795.0083 -1392.1242 -184.7102 -5.3029 -133.3660 -91.3721 77.8263 -1.7619 -2287.2200 -1692.5381 -1043.5638 -141.2617 89.8025 -41.8423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2338999999997 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2153979 0.1059979 0.0869060 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= 331 331 332 333 334 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 134088 LenC2= 21625 LenP2D= 64990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 335 336 336 336 336 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1448.08189807718 -1448.22316001633 -0.141261939149 -1442.28452263197 5.938637384357 -1448.45461977870 -6.170097146727 -1448.51838509559 -0.063765316892 -1448.51174273635 0.006642359244 -1448.71429459885 -0.202551862496 -1448.72991779747 -0.015623198625 -1448.75122330989 -0.021305512420 -1448.75569070678 -0.004467396890 -1448.75593790480 -0.000247198021 -1448.75597111718 -0.000033212378 -1448.75598874986 -0.000017632682 -1448.75599082388 -0.000002074018 -1448.75595965838 0.000031165495 -1448.75599713569 -0.000037477310 -1448.75600119847 -0.000004062771 -1448.75600130923 -0.000000110764 -1448.75600131537 -0.000000006140 -1448.75600131562 -0.000000000252 -1448.75600131567 -0.000000000052 -1448.75600131574 -0.000000000072 -1448.75600132 22 1.444437289812e+03 -9.638763763451e+03 3.620131625847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36117532e+00 2.43996083e+00 -8.63574000e-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 50 51 52 53 54 8 8 8 8 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 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 0.019874433 -0.008418012 -0.017656014 -0.001893211 0.004958790 -0.016616708 -0.022428364 0.021781445 0.051407718 0.005102505 0.008593557 0.019772858 0.003270337 -0.055277615 -0.019938053 -0.032362345 -0.026431408 -0.033300974 0.003799669 0.001590727 0.053311242 0.014907201 0.013819013 -0.013085112 0.002956730 0.002771940 -0.002545469 0.007614664 0.014077401 0.012506782 -0.002664011 0.014927550 0.006542213 -0.012004223 -0.010128922 0.010490812 0.009303266 0.007823095 0.009037038 -0.018134135 -0.014294390 -0.013042276 -0.027410012 0.005954093 -0.003985529 0.016895285 -0.012528286 -0.000793351 -0.010899825 0.018285405 0.001330989 -0.009452483 0.006904414 0.000263219 0.001694689 0.000565823 0.012213120 0.006057201 -0.009736488 -0.000917471 0.042673889 -0.020368221 -0.032333012 0.000148162 -0.001459378 0.001368697 0.000532881 -0.000418066 0.009506852 -0.000103352 0.000380289 -0.016918135 -0.010675795 0.053132809 -0.009611161 -0.001212531 0.000460941 0.002705741 0.016000540 0.014064513 -0.012515011 0.000805720 0.000803311 -0.003925406 -0.007794768 -0.006589426 -0.016987797 0.008731550 -0.020437851 0.017161252 0.005897854 0.002334072 0.009662269 0.000382696 0.002684492 0.005186421 -0.000782262 0.006156752 -0.004431569 -0.000414563 -0.003641245 0.005070990 -0.005961074 0.000154791 -0.000665991 -0.005708078 -0.005755685 0.006618915 -0.007015908 0.000758474 -0.007818201 0.000843080 -0.007782636 -0.000988617 -0.002582591 -0.001770763 -0.005616243 0.002031441 0.001702049 0.008183397 0.003171566 0.002973610 -0.002468447 0.005038689 0.005455961 0.002761238 -0.004082693 -0.000669589 0.001839511 0.001079098 0.002319166 -0.007469776 -0.002568596 -0.002564315 0.004761325 0.005394233 0.004875835 0.001067232 0.006078360 0.004659397 0.002566423 0.002086684 0.001008196 -0.007424945 -0.001065911 -0.004365107 0.001168058 -0.000840597 -0.000504746 -0.005914922 -0.005258675 -0.004829188 0.002742192 0.002939076 -0.005774122 -0.004245079 0.000514407 0.004646815 0.003950665 -0.002509904 -0.006879267 -0.001981905 0.055277615 0.013365937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1448.82257808816 -1448.82257600553 0.000002082624 -1448.82272899592 -0.000152990383 -1448.82272579071 0.000003205203 -1448.82272740833 -0.000001617621 -1448.82272983526 -0.000002426927 -1448.82273743884 -0.000007603583 -1448.82273804466 -0.000000605818 -1448.82273804661 -0.000000001950 -1448.82273804687 -0.000000000262 -1448.82273804693 -0.000000000061 -1448.82273804707 -0.000000000132 -1448.82273805 12 1.442099105302e+03 -9.458189666501e+03 3.531344287247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800693 -18.797636 -18.794711 -18.794698 -18.750983 -18.748943 -18.747168 -14.204683 -14.067583 -10.023819 -10.022299 -9.980887 -9.979868 -9.967120 -9.949376 -9.945700 -9.943549 -9.933182 -9.932673 -9.928718 -9.926933 -9.926159 -9.925655 -9.924731 -9.923586 -9.921542 -9.914588 -9.910335 -9.900097 -9.896821 -1.102599 -0.998962 -0.997959 -0.946689 -0.923164 -0.920203 -0.914534 -0.914414 -0.810405 -0.766530 -0.759973 -0.729068 -0.713436 -0.701118 -0.693953 -0.677784 -0.672736 -0.645426 -0.633743 -0.623298 -0.611074 -0.583462 -0.569748 -0.556000 -0.531618 -0.526659 -0.521962 -0.505291 -0.490934 -0.480555 -0.470092 -0.461465 -0.453005 -0.449669 -0.447350 -0.442284 -0.433824 -0.432192 -0.425973 -0.424034 -0.411725 -0.410773 -0.406016 -0.401072 -0.399522 -0.392536 -0.388538 -0.384472 -0.377505 -0.376354 -0.370300 -0.366954 -0.360134 -0.355163 -0.352104 -0.348923 -0.343537 -0.336269 -0.334446 -0.331424 -0.327463 -0.320702 -0.316494 -0.308409 -0.298282 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1.770467 1.792238 1.810948 22.276508 22.412469 22.428943 22.459700 22.514617 22.531380 22.546550 22.564159 22.588611 22.595684 22.598766 22.614554 22.625038 22.631958 22.651606 22.668554 22.705964 22.716698 22.727108 22.738586 22.788844 31.351374 31.482444 41.457814 41.522171 41.541890 41.563103 41.567480 41.568640 41.593762 29.115930 29.115395 29.116206 29.117466 29.117179 29.116658 29.118131 22.046909 22.044403 15.955768 15.955400 15.955897 15.956049 15.953977 15.957631 15.958392 15.958628 15.959722 15.954458 15.954165 15.956124 15.955378 15.953248 15.953335 15.954036 15.952097 15.955152 15.955007 15.957032 15.957402 2.496481 2.471688 2.457221 2.822415 2.524452 2.734962 2.633487 1.933596 1.567837 1.609439 1.610619 1.810448 1.648500 1.611568 1.588045 1.571265 1.509601 1.653662 1.949341 1.620613 1.544987 1.634412 1.610931 1.573616 1.461447 1.729344 1.825617 1.702119 1.715905 1.741155 1.555335 1.705662 1.553505 1.350068 1.710430 1.605833 1.353149 1.458807 1.542985 1.271420 1.246303 1.655904 1.594655 1.532312 1.749022 1.205326 1.273959 1.324898 1.503405 1.371113 1.434560 1.378023 1.324293 1.324797 1.480645 1.407271 1.477470 1.343456 1.363846 1.418243 1.442787 1.516562 1.533248 1.344603 2.120495 1.181217 2.038899 2.407847 2.188046 1.994742 2.340960 1.787627 2.115475 1.479386 1.430298 2.506156 2.437105 2.379440 1.727231 2.218786 2.459671 1.873016 1.736499 1.816092 1.803253 1.859124 1.924804 1.644952 2.024143 1.960665 1.946906 2.362801 1.282122 1.653886 1.311382 1.267488 1.347349 1.565259 1.582922 1.595282 1.417080 1.255215 1.576062 1.437569 1.529106 1.427492 1.409286 1.343307 1.556245 1.503390 1.234079 1.414262 1.745234 1.746689 1.879954 1.262297 1.157426 1.457247 1.460932 1.197065 1.835184 1.562725 1.624260 1.985761 1.718157 1.717758 1.733167 1.540105 1.473724 1.860228 1.406228 1.562434 1.507029 1.566989 1.607565 1.704229 1.444177 1.647693 1.455205 1.520574 1.785296 1.667911 1.573708 1.907159 1.531479 1.645682 1.511049 1.476303 2.040589 1.997103 1.981291 1.838468 1.561533 1.381197 1.808599 1.930025 1.889124 1.967500 2.095533 1.737333 2.074260 1.641842 2.159108 1.877508 1.737107 1.786948 2.336069 1.976140 1.947789 1.920074 1.791084 2.064108 1.925299 1.980389 2.169490 1.791925 2.046476 2.548795 2.490848 2.089987 1.864869 2.239018 2.096543 2.124299 2.270335 2.028231 2.093273 2.263468 2.219185 1.981936 2.035232 1.925173 2.013263 1.939465 2.345373 2.807817 2.632222 2.201618 2.781404 2.245244 2.303667 2.943634 2.508912 2.349391 2.243453 2.230396 2.031854 2.353423 2.346104 2.523569 2.531747 2.438525 2.429349 2.616796 2.410911 2.495115 2.390398 2.357193 2.538387 2.593730 2.669602 2.828208 2.696908 2.499506 2.806262 2.663686 2.723164 2.783317 2.824932 2.675172 2.783796 2.775435 2.772156 2.853128 2.989764 2.853121 2.764657 2.900207 2.905677 2.964034 2.860315 2.850273 2.783606 2.979215 2.576402 2.720466 2.861908 2.836599 2.814133 2.959722 2.791849 2.687490 2.713935 2.754449 2.700451 2.792843 2.709638 2.829884 2.793358 2.822238 2.922894 2.959739 2.829273 2.663121 2.708424 3.036892 3.020832 3.047533 2.883212 2.903365 2.856092 2.939133 2.857714 3.000284 3.031471 3.974330 3.172444 2.939711 3.355696 3.236862 3.655898 4.682067 5.056071 5.186697 5.385649 5.260279 5.321804 5.363704 57.409914 57.406003 57.410391 57.411196 57.390717 57.409889 57.407657 57.405468 57.405353 57.406697 57.401453 57.388536 57.387958 57.389548 57.397582 57.374071 57.391966 57.410871 57.383394 57.401420 57.390393 80.066624 80.071604 105.851613 105.848095 105.846967 105.838925 105.841816 105.840599 105.839769 1.442099105302D+03 PT71133.900S 2017-07-21T05:21:02.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13230 0.85941 0.94069 0.90325 1.08129 1.15762 1.20757 0.26840 0.33157 0.36615 1.13237 0.85921 0.95440 0.88466 1.02332 1.23392 1.18957 0.15079 0.42710 0.32642 1.13247 0.85917 0.97499 0.84259 1.29851 1.03040 1.07301 0.41401 0.34722 0.21611 1.13236 0.85925 0.95483 0.86675 1.21429 1.14826 1.08490 0.41101 0.32120 0.21646 1.13249 0.85916 0.97640 0.84411 1.04942 1.16847 1.17954 0.37042 0.26010 0.35174 1.13266 0.85890 0.98304 0.92114 1.03913 1.05349 1.23258 0.30709 0.32547 0.36221 1.13266 0.85890 0.98366 0.91757 1.23153 1.19485 0.89918 0.41174 0.40380 0.17855 1.15900 0.83121 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-0.000004528 0.000005059 -0.000005483 -0.000007413 0.000000419 -0.000004666 -0.000001920 0.000010573 -0.000004274 0.000001354 -0.000003615 -0.000002490 0.000002544 -0.000005230 -0.000005694 0.000005338 -0.000002207 -0.000009221 -0.000001909 -0.000004246 -0.000006404 0.000001930 0.000005688 -0.000000158 -0.000000239 -0.000003830 0.000003143 0.000001074 -0.000004585 0.000006240 0.000002686 -0.000003152 0.000000524 0.000004928 -0.000003431 0.000002306 0.000001918 -0.000003502 0.000006691 0.000002180 -0.000004639 0.000006210 -0.000005270 0.000003742 0.000011357 0.000003435 0.000002141 0.000008702 0.000000067 0.000004440 0.000010565 392.2338999999997 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000146369 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H24N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2338999999997 0 1 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29870.inp" -scrdir="/scratch/" chk=000146369-Freq.chk nprocshared=4 mem=3GB #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 000146369 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 16 16 16 16 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 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000060 0.107992 0.023497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465679e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3035.9235021438 348 816 348 110 110 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 54 54 54 1.00e+00 60 F C21H24N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2338999999997 AuxInfo=1/0/N:26,22,30,28,12,24,29,11,14,23,15,20,18,19,27,10,17,16,13,25,21,8,9,5,3,6,7,4,1,2/E:(26,27)/CRV:4.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:54OOO1OO1O1O1NNCCCCCCC3C3C3C3C3C3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s1;s10;s11;;s1s12;s2s10;s13;s13;s8s16;s13;s8s17;s2s3s16;s18;s19;s19;s4s5s17;s20;s9s23;s24;s27s28;s4;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s8;s22;s22;s22;s23;s24;s26;s26;s26;s28;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2153979 0.1059979 0.0869060 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= 26106 NPrTT= 134088 LenC2= 21625 LenP2D= 64990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.87D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 335 336 336 336 336 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1448.14599644558 -1448.23167005246 -0.085673606882 -1445.96058671677 2.271083335691 -1448.42544457547 -2.464857858694 -1445.93585769169 2.489586883778 -1448.67756976310 -2.741712071409 -1448.38265333170 0.294916431396 -1448.77600083474 -0.393347503038 -1448.81423458434 -0.038233749597 -1448.81979407150 -0.005559487162 -1448.82229968588 -0.002505614382 -1448.82240509893 -0.000105413054 -1448.82241971114 -0.000014612209 -1448.82242962678 -0.000009915635 -1448.82262622201 -0.000196595231 -1448.82262055070 0.000005671307 -1448.82263018190 -0.000009631196 -1448.82263475362 -0.000004571719 -1448.82263665059 -0.000001896969 -1448.82263716549 -0.000000514907 -1448.82263719100 -0.000000025502 -1448.82263719169 -0.000000000699 -1448.82263719181 -0.000000000116 -1448.82263719188 -0.000000000065 -1448.82263719 24 1.442099584953e+03 -9.458190638990e+03 3.531344914701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 402653184 MDV= 402404555 LenX= 402404555 LenY= 402283010 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652292 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= 700000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 7.19D+02 1.43D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 6.01D+02 8.75D+00. 162 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 1.24D+00 1.00D-01. 162 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 9.75D-04 2.40D-03. 114 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.64D-07 3.24D-05. 17 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 1.63D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 4.16D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 782 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.940 7.509 256.958 18.680 8.867 228.492 599.593 19.949 490.075 83.509 15.394 502.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16295.800S 2017-07-21T06:29:16.000+02:00 -18.80069 -18.79765 -18.79471 -18.79469 -18.75098 -18.74895 -18.74715 -14.20468 -14.06757 -10.02381 -10.02230 -9.98087 -9.97986 -9.96711 -9.94938 -9.94570 -9.94354 -9.93318 -9.93267 -9.92871 -9.92693 -9.92616 -9.92564 -9.92472 -9.92358 -9.92153 -9.91458 -9.91033 -9.90009 -9.89682 -1.10260 -0.99896 -0.99796 -0.94669 -0.92316 -0.92020 -0.91453 -0.91440 -0.81040 -0.76653 -0.75996 -0.72906 -0.71344 -0.70112 -0.69395 -0.67778 -0.67273 -0.64542 -0.63374 -0.62330 -0.61107 -0.58346 -0.56974 -0.55600 -0.53162 -0.52666 -0.52196 -0.50529 -0.49093 -0.48055 -0.47009 -0.46146 -0.45300 -0.44966 -0.44735 -0.44228 -0.43382 -0.43219 -0.42597 -0.42403 -0.41172 -0.41077 -0.40601 -0.40107 -0.39952 -0.39253 -0.38854 -0.38447 -0.37750 -0.37635 -0.37030 -0.36695 -0.36013 -0.35516 -0.35210 -0.34892 -0.34354 -0.33627 -0.33444 -0.33142 -0.32746 -0.32070 -0.31649 -0.30841 -0.29828 -0.29135 -0.28918 -0.26348 -0.25915 -0.25250 -0.25199 -0.24951 -0.24853 -0.24222 -0.23398 -0.23216 -0.22512 -0.22165 -0.19532 -0.18881 -0.13189 -0.09510 -0.05917 -0.05126 -0.03738 0.02413 0.02547 0.02878 0.04856 0.05263 0.06090 0.06389 0.07705 0.08407 0.08676 0.09375 0.09631 0.10218 0.10639 0.10713 0.11326 0.11823 0.12350 0.12848 0.13028 0.13406 0.13885 0.14241 0.14774 0.15119 0.15456 0.15696 0.16127 0.16261 0.16868 0.17219 0.17548 0.17720 0.18114 0.18761 0.19174 0.19470 0.19839 0.20105 0.20430 0.20727 0.21346 0.21511 0.21728 0.22226 0.22685 0.22818 0.23350 0.23443 0.24194 0.24751 0.25025 0.25363 0.25525 0.26212 0.27068 0.27609 0.27780 0.28106 0.28395 0.28782 0.29180 0.29726 0.29931 0.30235 0.30931 0.31460 0.31890 0.32550 0.32826 0.33157 0.33592 0.33938 0.34228 0.34524 0.34693 0.35600 0.35857 0.37101 0.37751 0.37991 0.38379 0.38654 0.39113 0.39732 0.40003 0.40174 0.41025 0.41900 0.42406 0.42738 0.43718 0.44106 0.44380 0.44890 0.46401 0.47326 0.47589 0.48084 0.48547 0.48826 0.49419 0.50275 0.50558 0.51441 0.52072 0.52220 0.53684 0.54217 0.54650 0.55379 0.55673 0.56287 0.56948 0.58888 0.59942 0.60473 0.61906 0.63968 0.64826 0.65343 0.66601 0.67719 0.68200 0.69584 0.70063 0.71633 0.73039 0.73903 0.74229 0.75620 0.76536 0.77477 0.78782 0.80099 0.81300 0.81822 0.83277 0.83417 0.84920 0.85723 0.86577 0.87397 0.88093 0.89069 0.89810 0.90630 0.91899 0.92902 0.93086 0.93220 0.93640 0.95162 0.96161 0.96747 0.97568 0.99726 1.00879 1.01760 1.04044 1.04059 1.04681 1.05170 1.06151 1.07229 1.08231 1.08575 1.09777 1.09908 1.10376 1.12247 1.12746 1.13368 1.13736 1.14363 1.15468 1.16131 1.17248 1.18695 1.19479 1.20789 1.21990 1.24146 1.26708 1.28208 1.30083 1.30419 1.32001 1.34299 1.37257 1.38768 1.40424 1.42625 1.43769 1.50909 1.55928 1.57115 1.69094 1.75430 1.76271 1.77047 1.79222 1.81093 22.27652 22.41248 22.42895 22.45970 22.51461 22.53138 22.54656 22.56417 22.58862 22.59569 22.59877 22.61456 22.62504 22.63196 22.65161 22.66856 22.70597 22.71670 22.72712 22.73860 22.78885 31.35138 31.48246 41.45782 41.52217 41.54189 41.56311 41.56749 41.56864 41.59375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O 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 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 -0.281597 -0.275243 -0.277322 -0.283560 -0.273132 -0.210404 -0.220986 -0.438094 0.017845 -0.006287 -0.473474 -0.476280 -0.386841 -0.287459 -0.337226 0.123948 0.104773 0.233140 0.482796 0.211980 0.124330 -0.760427 -0.508015 -0.382552 0.090522 -0.765565 0.388646 -0.210430 -0.397144 -0.498699 0.264199 0.246211 0.210889 0.251464 0.228941 0.321850 0.195832 0.216652 0.235878 0.233965 0.294215 0.259903 0.295427 0.190632 0.319063 0.241199 0.264978 0.193979 0.278454 0.233749 0.284048 0.239408 0.234526 0.237289 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 26 27 28 29 30 O O O O 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 C -0.281597 -0.275243 -0.277322 -0.283560 -0.273132 -0.210404 -0.220986 -0.143879 0.017845 0.257913 -0.016373 0.004126 -0.064991 0.125026 0.132617 0.123948 0.104773 0.233140 0.482796 0.211980 0.124330 -0.014464 -0.188952 -0.141352 0.090522 -0.028154 0.388646 0.023320 -0.113095 0.212523 0.00000 -8.53083189e-01 -1.46766218e+00 -1.26994691e+00 3.47940055e+02 7.50880992e+00 2.56958116e+02 1.86796848e+01 8.86677673e+00 2.28491958e+02 -7.8058 -1.6495 -0.0007 -0.0003 0.0008 4.7556 6.1614 16.5226 17.0668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4779 16.3753 17.0412 32.2880 33.5904 45.5268 47.3802 59.9717 62.3280 67.4396 73.2408 81.8639 89.1803 103.1225 111.0813 133.3032 149.2634 154.8980 160.9648 168.7745 185.3146 196.7691 211.7113 241.0792 248.4154 290.8444 296.2607 314.1669 321.7790 328.8033 350.7578 366.6866 377.5182 400.7758 416.7942 426.0611 428.9192 458.1572 498.1580 519.5598 558.1177 569.2949 573.4774 587.1200 590.3328 623.2651 641.3596 647.1517 656.6618 668.7325 684.1697 700.2620 717.2331 730.2103 739.1431 745.9247 774.6550 782.9116 787.2170 822.4915 848.2374 879.8616 887.7967 904.3935 906.9989 909.7127 932.2278 943.2519 964.9088 969.1414 974.2958 990.3102 998.6700 1000.0876 1025.8809 1033.7991 1035.4504 1041.8043 1044.0532 1058.5644 1082.9571 1097.1615 1107.2594 1111.7831 1113.8598 1125.0994 1136.9483 1142.0751 1149.6081 1172.9766 1174.6170 1184.6737 1205.1149 1213.5485 1220.0308 1242.2678 1244.7442 1274.9185 1278.4338 1296.5623 1302.1753 1310.3159 1318.5531 1322.1115 1327.8834 1333.2223 1342.3473 1362.6597 1379.0826 1392.2000 1405.9476 1410.3718 1423.3394 1427.0592 1430.9759 1438.8558 1445.1542 1450.6014 1459.8159 1462.7501 1463.9633 1466.2676 1471.8410 1472.7674 1474.6425 1492.3708 1564.4437 1584.1144 1587.3544 1610.8153 1628.4780 1645.1121 2979.1083 2985.5906 2987.4922 2988.1629 2999.3119 3001.1093 3016.3753 3033.4241 3049.6484 3050.3656 3068.3368 3076.3127 3082.2453 3093.5644 3100.4680 3109.7729 3116.7390 3120.8752 3137.1783 3146.3398 3156.3759 3181.3905 3187.2314 3545.2786 4.8710 5.8677 4.4691 4.9264 3.2281 3.0351 3.5147 2.5958 5.5149 2.2177 2.9186 3.0792 1.7053 3.8252 4.6332 1.4945 4.4727 2.9291 4.0975 3.4021 3.1083 3.4262 4.0880 4.6263 5.4736 6.0746 3.5566 4.1618 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