Gaussian 09 GINC-KIMIK2026 CBGUSER 000131836 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.23179999999974 0 1 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2180.inp" -scrdir="/scratch/" chk=000131836.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131836 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 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 22 22 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 12 9 40 15 42 20 23 28 21 8 9 10 11 14 29 13 30 12 15 31 32 33 16 19 34 35 36 37 38 18 17 20 18 21 39 24 41 22 23 23 25 26 27 43 44 45 46 47 48 49 50 51 52 53 54 1.4548 1.3746 1.4211 0.9723 1.358 0.9725 1.226 1.3824 1.4135 1.2259 1.5549 1.5393 1.4965 1.5297 1.5302 1.0934 1.5255 1.0981 1.3912 1.3846 1.0947 1.096 1.0968 1.3899 1.5054 1.0951 1.0927 1.0954 1.0959 1.0936 1.3964 1.3958 1.4756 1.4089 1.4731 1.088 1.3465 1.0892 1.4918 1.4843 1.3413 1.5029 1.5027 1.5054 1.0955 1.0951 1.094 1.0947 1.095 1.0946 1.0959 1.0951 1.0919 1.0943 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 15 23 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 7 7 13 7 7 12 7 7 7 31 31 32 1 1 10 9 9 9 19 19 34 8 8 8 36 36 37 3 3 10 12 12 17 16 16 18 15 15 17 13 13 24 4 4 16 6 6 17 20 20 23 5 5 21 19 19 26 22 22 22 43 43 44 24 24 24 46 46 47 24 24 24 49 49 50 5 5 5 52 52 53 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 40 42 28 9 10 11 10 11 11 7 14 29 14 29 29 7 13 30 13 30 30 12 15 15 31 32 33 32 33 33 10 16 16 19 34 35 34 35 35 36 37 38 37 38 38 10 18 18 17 20 20 18 21 21 17 39 39 24 41 41 16 22 22 17 23 23 23 25 25 21 22 22 26 27 27 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 104.7921 107.9909 109.1971 110.6814 110.2672 98.4593 114.8828 109.1829 109.5269 114.0292 107.6909 107.2869 105.9197 116.4129 112.5747 106.3628 107.8444 109.604 107.8503 110.4814 111.0801 109.9108 109.7069 129.6337 120.6112 112.3191 111.8885 111.342 107.6286 106.6959 106.6384 112.6987 125.3973 121.8987 111.1972 111.9301 112.827 105.6288 109.1814 105.6837 111.5649 110.1019 111.5918 106.3643 108.8807 108.1431 122.0129 119.4487 118.5275 117.7351 121.654 120.6099 120.607 120.3259 119.067 120.6156 119.1991 120.1827 127.5339 114.8688 117.5903 120.8559 120.9538 118.1903 121.1063 120.7811 118.1126 120.7834 115.6019 123.6146 116.8887 121.1337 121.9776 124.9963 120.5043 114.4964 110.3254 110.2235 113.0975 108.456 106.8627 107.7044 110.3889 111.5914 110.4321 107.8144 108.709 107.7991 109.746 109.9283 114.6916 108.039 106.2366 107.9489 108.0895 111.8182 111.3481 107.7723 107.7892 109.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 40 40 40 42 42 28 28 23 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 29 29 29 2 2 2 7 7 7 30 30 30 7 7 15 15 7 7 12 12 1 1 10 10 9 9 34 34 35 35 3 3 10 10 12 12 20 20 12 12 17 17 16 16 21 21 16 16 18 18 13 13 41 41 4 4 16 16 6 6 17 17 20 20 25 25 20 20 20 23 23 23 19 19 19 27 27 27 19 19 19 26 26 26 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 8 8 8 12 12 9 9 9 15 15 23 23 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 7 14 29 10 16 7 13 30 10 18 21 22 52 53 54 1 14 29 1 14 29 1 14 29 2 13 30 2 13 30 2 13 30 12 15 12 15 12 15 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 1 16 1 16 3 18 3 18 17 20 17 20 24 41 24 41 24 41 17 39 17 39 18 21 18 21 4 22 4 22 15 39 15 39 6 23 6 23 26 27 26 27 23 25 23 25 5 22 5 22 5 21 5 21 43 44 45 43 44 45 46 47 48 46 47 48 49 50 51 49 50 51 -24.879 101.1555 -145.5423 14.507 -166.3212 82.6388 -157.0391 -37.4029 179.5901 0.8074 90.0005 -90.0111 179.7564 61.2893 -62.0307 -89.4127 150.144 26.9724 24.732 -95.7113 141.1171 146.2515 25.8082 -97.3633 49.2813 -70.4875 167.2642 -57.8464 -177.6152 60.1365 176.6443 56.8755 -65.3728 -16.1912 166.369 98.8039 -78.636 -138.3361 44.224 49.1971 170.3776 -70.3951 -75.5281 45.6524 164.8797 161.7996 -77.0198 42.2074 -64.6685 53.1872 173.2837 55.9904 173.8462 -66.0574 -177.6709 -59.8152 60.2813 60.4133 -57.4674 -176.5219 179.1164 61.2357 -57.8187 -57.9516 -175.8322 65.1133 2.0581 -177.1467 179.7673 0.5625 -1.527 177.2664 -178.7264 0.0671 -179.8668 0.486 -0.7667 179.5861 89.4807 -89.5267 -148.8883 32.1043 -35.6521 145.3405 178.3654 -1.0543 -0.4598 -179.8795 0.3627 -179.7661 -179.9863 -0.1151 -0.1285 179.8211 -179.7657 0.184 0.244 179.658 -179.6288 -0.2148 -179.9478 -0.0228 -0.0747 179.8503 -179.9975 0.6681 -1.0136 179.652 179.8353 -0.1351 -0.1142 179.9153 0.008 -179.9803 -179.9173 0.0945 179.9891 -0.0232 -0.043 179.9448 55.1164 -64.6349 174.7384 -124.8531 115.3956 -5.2311 -120.3164 -0.4416 119.4427 59.0534 178.9282 -61.1875 -130.3715 110.9361 -10.899 50.2277 -68.4648 169.7002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 324 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= 24310 NPrTT= 123922 LenC2= 19802 LenP2D= 60231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.34D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00070 0.00099 0.00124 0.00284 0.00360 0.00366 0.00419 0.00599 0.00633 0.00792 0.00866 0.00994 0.01248 0.01339 0.01513 0.01532 0.01609 0.01655 0.01724 0.01780 0.01849 0.02054 0.02104 0.02140 0.02207 0.02302 0.02614 0.02812 0.03491 0.03895 0.04188 0.04242 0.04336 0.04615 0.04693 0.05458 0.05475 0.05516 0.05611 0.05649 0.05696 0.05840 0.06239 0.06867 0.07069 0.07222 0.07277 0.07345 0.07461 0.07893 0.09007 0.09200 0.10126 0.10370 0.12119 0.12786 0.13924 0.15190 0.15554 0.15796 0.15896 0.15948 0.15966 0.15988 0.15997 0.16002 0.16003 0.16009 0.16017 0.16031 0.16051 0.16058 0.16090 0.16130 0.16191 0.16330 0.16563 0.16754 0.17221 0.17719 0.18731 0.21265 0.21935 0.22084 0.22593 0.22906 0.23349 0.23928 0.24116 0.24433 0.24841 0.24950 0.25013 0.25235 0.25315 0.25814 0.26257 0.27712 0.28550 0.28788 0.29785 0.29961 0.30165 0.31162 0.31552 0.31895 0.32042 0.32150 0.32413 0.33173 0.33406 0.33734 0.33793 0.34000 0.34058 0.34136 0.34148 0.34157 0.34189 0.34222 0.34236 0.34255 0.34277 0.34283 0.34296 0.34342 0.34435 0.34469 0.34552 0.34621 0.34691 0.34804 0.34836 0.34933 0.35156 0.36438 0.38267 0.39921 0.40296 0.41234 0.42412 0.44150 0.44241 0.45563 0.47365 0.47653 0.49184 0.52381 0.52851 0.53036 0.56225 0.56845 0.66405 0.89758 0.92104 RFO step: Lambda=-2.32677150D-08. 1 2 0.00074115 0.00000073 0.00000042 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 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 2.88764 2.61375 2.78835 1.87322 2.65789 1.87004 2.41354 2.62599 2.79878 2.41325 2.97208 2.97084 2.89676 2.93537 2.87871 2.09229 2.91864 2.09385 2.68551 2.65474 2.08580 2.08672 2.08647 2.68551 2.86387 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0.00125 0.00123 0.00125 2.88778 2.61373 2.78833 1.87324 2.65783 1.87004 2.41349 2.62599 2.79893 2.41323 2.97206 2.97082 2.89677 2.93538 2.87872 2.09229 2.91864 2.09387 2.68551 2.65476 2.08580 2.08672 2.08647 2.68553 2.86391 2.09756 2.08602 2.08348 2.08502 2.08661 2.67625 2.70100 2.80742 2.66447 2.83085 2.07282 2.57818 2.07687 2.81731 2.81478 2.62519 2.84615 2.87524 2.87134 2.08948 2.07971 2.09054 2.09492 2.08549 2.09503 2.09416 2.09474 2.08321 2.08098 2.08011 2.08212 1.87150 1.89659 1.93375 2.16271 1.93427 1.75399 1.99530 1.94952 1.92880 1.89562 1.84917 1.86050 1.81898 2.08303 1.88659 1.94490 1.93023 1.83626 1.91661 1.99999 1.87098 1.90945 1.92154 2.27934 2.07821 1.94981 1.91717 1.93631 1.89001 1.88325 1.88541 1.95743 2.18181 2.14374 1.95039 1.87962 1.91197 1.90560 1.93940 1.87429 1.95021 1.90991 1.92909 1.88701 1.89850 1.88759 2.05847 2.13154 2.09318 2.02830 2.15669 2.09819 2.12667 2.11410 2.04240 2.09604 2.12922 2.05792 2.23088 1.98586 2.06642 2.12882 2.09119 2.06315 2.10417 2.13332 2.04567 2.11900 2.05952 2.10466 2.14321 2.01372 2.12609 2.10412 2.18231 1.99672 1.93509 1.91544 1.93375 1.91705 1.85121 1.91032 1.93817 1.95046 1.93831 1.88623 1.85953 1.88768 1.93038 1.92945 1.97889 1.85813 1.88341 1.87864 1.80303 1.94099 1.94120 1.93831 1.93438 1.90478 0.32790 2.56375 -1.66057 -0.17174 2.99110 1.13070 -2.98387 -0.93068 -3.11560 0.02842 -0.11621 3.04477 -3.07170 1.13109 -0.99585 -2.40211 1.78489 -0.46075 -0.33887 -2.43506 1.60249 1.68744 -0.40875 -2.65438 1.06004 -1.01162 -3.13409 -0.88023 -2.95189 1.20882 -2.99275 1.21878 -0.90370 0.25169 -2.99011 2.30372 -0.93808 -1.84777 1.19361 1.09317 -3.09231 -1.00899 -1.10333 0.99437 3.07770 3.03561 -1.14987 0.93346 -1.13088 0.95850 3.03545 0.95957 3.04895 -1.15728 -3.10490 -1.01552 1.06143 1.15976 -0.93304 -2.96630 -2.99957 1.19081 -0.84245 -0.89827 -2.99107 1.25885 -0.06075 3.06013 -3.11532 0.00556 0.08926 -3.05470 3.12315 -0.02081 3.12776 -0.01594 0.00958 -3.13412 2.28258 -0.86765 -1.92314 1.20982 0.14102 -3.00921 -3.12340 0.01634 0.02067 -3.12278 -0.00984 3.12526 3.13378 -0.01430 0.02363 -3.12457 -3.12015 0.01484 -0.00494 3.13844 -3.14030 0.00308 -3.12178 0.01290 0.01363 -3.13488 3.13353 0.00169 0.00092 -3.13092 3.12004 -0.01719 -0.01510 3.13086 0.00052 3.12149 -3.13403 -0.01306 3.13701 0.01460 -0.00906 -3.13147 2.15706 0.03614 -2.07547 -0.98021 -3.10113 1.07045 -2.10651 0.00117 2.11080 1.02631 3.13399 -1.03956 -2.18263 2.04696 -0.06441 0.96818 -1.08541 3.08641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004058 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.062535e-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 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 21 22 22 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 12 9 40 15 42 20 23 28 21 8 9 10 11 14 29 13 30 12 15 31 32 33 16 19 34 35 36 37 38 18 17 20 18 21 39 24 41 22 23 23 25 26 27 43 44 45 46 47 48 49 50 51 52 53 54 1.5281 1.3831 1.4755 0.9913 1.4065 0.9896 1.2772 1.3896 1.4811 1.277 1.5728 1.5721 1.5329 1.5533 1.5233 1.1072 1.5445 1.108 1.4211 1.4048 1.1038 1.1042 1.1041 1.4211 1.5155 1.11 1.1039 1.1025 1.1033 1.1042 1.4162 1.4293 1.4856 1.41 1.498 1.0969 1.3643 1.099 1.4908 1.4895 1.3892 1.5061 1.5215 1.5194 1.1057 1.1005 1.1062 1.1086 1.1036 1.1086 1.1082 1.1085 1.1024 1.1012 1.1008 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 15 23 8 8 8 9 9 10 1 1 1 7 7 14 2 2 2 7 7 13 7 7 12 7 7 7 31 31 32 1 1 10 9 9 9 19 19 34 8 8 8 36 36 37 3 3 10 12 12 17 16 16 18 15 15 17 13 13 24 4 4 16 6 6 17 20 20 23 5 5 21 19 19 26 22 22 22 43 43 44 24 24 24 46 46 47 24 24 24 49 49 50 5 5 5 52 52 53 1 2 3 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 40 42 28 9 10 11 10 11 11 7 14 29 14 29 29 7 13 30 13 30 30 12 15 15 31 32 33 32 33 33 10 16 16 19 34 35 34 35 35 36 37 38 37 38 38 10 18 18 17 20 20 18 21 21 17 39 39 24 41 41 16 22 22 17 23 23 23 25 25 21 22 22 26 27 27 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 107.2285 108.6647 110.7936 123.9195 110.8285 100.4926 114.3186 111.7037 110.5119 108.6111 105.9483 106.6004 104.2246 119.3485 108.086 111.4379 110.5932 105.2096 109.8147 114.5896 107.2012 109.4031 110.0945 130.5987 119.0713 111.7139 109.8448 110.9427 108.2902 107.9028 108.0275 112.1509 125.008 122.8293 111.7509 107.6954 109.5441 109.1842 111.1198 107.3886 111.7361 109.4308 110.5298 108.1173 108.7773 108.1512 117.941 122.1272 119.9317 116.2109 123.5716 120.2173 121.8501 121.1275 117.0215 120.0936 121.9974 117.9089 127.8188 113.7819 118.3976 121.9709 119.8156 118.2124 120.5599 122.2295 117.2094 121.4076 118.0019 120.59 122.7976 115.3771 121.8161 120.5551 125.0399 114.4029 110.8716 109.7458 110.7956 109.8343 106.0635 109.4637 111.05 111.7534 111.0565 108.0728 106.5425 108.1569 110.6006 110.5508 113.3837 106.4623 107.9118 107.6373 103.3096 111.2115 111.2269 111.0451 110.838 109.1329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 40 40 40 42 42 28 28 23 23 23 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 1 1 1 7 7 7 29 29 29 2 2 2 7 7 7 30 30 30 7 7 15 15 7 7 12 12 1 1 10 10 9 9 34 34 35 35 3 3 10 10 12 12 20 20 12 12 17 17 16 16 21 21 16 16 18 18 13 13 41 41 4 4 16 16 6 6 17 17 20 20 25 25 20 20 20 23 23 23 19 19 19 27 27 27 19 19 19 26 26 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 8 8 8 12 12 9 9 9 15 15 23 23 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 7 14 29 10 16 7 13 30 10 18 21 22 52 53 54 1 14 29 1 14 29 1 14 29 2 13 30 2 13 30 2 13 30 12 15 12 15 12 15 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 19 34 35 19 34 35 19 34 35 1 16 1 16 3 18 3 18 17 20 17 20 24 41 24 41 24 41 17 39 17 39 18 21 18 21 4 22 4 22 15 39 15 39 6 23 6 23 26 27 26 27 23 25 23 25 5 22 5 22 5 21 5 21 43 44 45 43 44 45 46 47 48 46 47 48 49 50 51 49 50 18.8079 146.9128 -95.1161 -9.8508 171.3713 64.7985 -170.9512 -53.3124 -178.5088 1.6271 -6.5179 174.5682 -176.0395 64.7746 -57.0901 -137.6567 102.2396 -26.4232 -19.4372 -139.5409 91.7963 96.6584 -23.4453 -152.1081 60.7432 -57.9523 -179.5612 -50.4264 -169.1219 69.2693 -171.4676 69.8369 -51.7719 14.436 -171.3145 132.0121 -53.7384 -105.8484 68.4011 62.6352 -177.1762 -57.8088 -63.2155 56.9731 176.3405 173.9228 -65.8886 53.4788 -64.792 54.9188 173.921 54.9812 174.6919 -66.3059 -177.9039 -58.1932 60.8091 66.4192 -53.4922 -169.9879 -171.8947 68.1938 -48.3019 -51.498 -171.4094 72.0949 -3.4845 175.3242 -178.4909 0.3178 5.1241 -175.0087 178.9436 -1.1892 179.1999 -0.9224 0.547 -179.5753 130.7658 -49.731 -110.2012 69.302 8.067 -172.4297 -178.9568 0.933 1.1817 -178.9285 -0.5616 179.0767 179.5564 -0.8053 1.3478 -179.0264 -178.7792 0.8466 -0.2831 179.8226 -179.9356 0.1702 -178.8879 0.7176 0.7672 -179.6273 179.5341 0.0968 0.0509 -179.3865 178.7706 -0.981 -0.8635 179.3848 0.024 178.8692 -179.5745 -0.7293 179.7523 0.8266 -0.5025 -179.4281 123.5517 2.0393 -118.9594 -56.2021 -177.7144 61.2869 -120.7191 0.0425 120.9159 58.7751 179.5366 -59.59 -125.1309 117.2082 -3.7654 55.4012 -62.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.23179999999974 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3470172 0.0891824 0.0849929 -18.75048 -9.99455 -9.99125 -9.98718 -9.97689 -9.97031 -9.95590 -9.95441 -9.94088 -9.93407 -9.93130 -9.92854 -9.92388 -9.92192 -9.92159 -9.89953 -9.89400 -9.89126 -9.89097 -9.88780 -9.88289 -9.88228 -9.88084 -1.02076 -1.00746 -0.99811 -0.97367 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-0.00310 0.00874 0.01164 0.00615 -0.02612 -0.00191 0.00430 -0.01389 -0.01742 0.00827 -0.00198 0.02046 0.00692 -0.00398 -0.02202 0.00646 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -3.1701 -2.7531 0.5803 4.2386 -162.4787 -166.1624 -158.1992 6.5368 -16.3457 7.0184 -0.1986 -3.8823 4.0809 6.5368 -16.3457 7.0184 6.2385 -34.7396 -0.8078 -24.4913 30.2137 -79.1348 45.3149 -10.8080 24.5010 9.6757 -13333.2597 -2283.4348 -1764.4458 225.8168 -390.9417 -27.4583 -57.8559 10.7746 -48.2206 -2712.9810 -2395.9779 -638.0381 143.4743 -16.8404 -51.8353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4219737 0.0777376 0.0699229 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= 314 314 315 315 316 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 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= 24310 NPrTT= 123922 LenC2= 19144 LenP2D= 58118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.51D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 305 305 306 306 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1302.95880715242 -1303.07820794597 -0.119400793547 -1301.28264102519 1.795566920777 -1303.33349281488 -2.050851789686 -1303.14366664465 0.189826170225 -1303.44287057252 -0.299203927872 -1303.54085358189 -0.097983009365 -1303.54191667398 -0.001063092093 -1303.54416411388 -0.002247439897 -1303.54488728314 -0.000723169263 -1303.54530966506 -0.000422381914 -1303.54536142109 -0.000051756035 -1303.54536682625 -0.000005405155 -1303.54544696007 -0.000080133823 -1303.54546718949 -0.000020229418 -1303.54546406447 0.000003125019 -1303.54546754852 -0.000003484053 -1303.54546765870 -0.000000110181 -1303.54546766293 -0.000000004224 -1303.54546766348 -0.000000000558 -1303.54546766360 -0.000000000116 -1303.54546766365 -0.000000000055 -1303.54546766 22 1.299406901747e+03 -8.500311917869e+03 3.169441681716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. -1.24721629e+00 -1.08316140e+00 2.28320355e-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 6 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 1 1 0.017940209 0.000555131 -0.004771437 -0.003589668 0.015372443 -0.030662004 -0.031078997 -0.005070093 0.009162962 -0.010240354 0.062496579 -0.018471975 0.008194770 0.007914622 0.024955556 0.021041024 -0.062156420 0.013503426 -0.002403606 -0.000323898 0.014164802 -0.029663597 0.024542236 0.012241118 -0.008709637 0.002770266 0.015145875 -0.014452888 -0.006857508 0.008378717 0.001502688 0.001497407 0.011010343 0.003205053 0.005499669 -0.005330194 -0.015080301 -0.000545133 -0.013440362 0.004282169 -0.001709081 0.002567615 0.018787478 0.007697780 -0.008401217 0.015306941 0.013391201 -0.010551916 -0.008913861 -0.015464457 0.007519476 0.016285740 -0.001493673 -0.003798857 0.001077756 0.010911752 -0.014233308 0.008223355 -0.048079981 0.015882306 -0.008591096 0.038293306 -0.009173304 -0.001365610 0.031243206 -0.008180917 -0.004011756 -0.012740569 0.010117151 -0.000293524 -0.007658114 0.012342570 0.004976825 -0.003186624 0.001146795 0.004975926 0.008034110 -0.002384532 -0.001008407 -0.005840679 0.000052100 0.013881739 -0.018533756 -0.025717800 -0.003372102 -0.001201265 -0.007362852 -0.004504396 -0.008026706 0.009023396 -0.003960310 0.004161245 -0.000391230 -0.000355333 -0.005087801 -0.002161637 0.003195096 0.000182033 0.003611399 0.007064484 0.006591913 0.001752217 0.001930357 -0.004625042 0.006703174 0.003017228 -0.004294507 0.005105871 0.000589306 0.004493233 -0.003750376 -0.005517456 0.000345116 0.003237375 0.007044036 -0.005065060 0.000182487 0.011879899 -0.006710090 -0.007130490 0.001957246 0.003210731 -0.005993197 0.003054228 -0.015531402 0.004326985 -0.003899854 0.006348725 0.000576122 -0.003694998 0.005502604 -0.004546563 0.003562697 -0.005883155 0.001295258 -0.008399705 -0.002453540 0.000702769 0.000808328 0.003987431 -0.004869016 -0.000753345 -0.008077033 -0.002649746 -0.002396908 -0.008383770 -0.001229074 -0.008177708 -0.001962466 0.003868178 0.004133548 0.003519033 0.004323290 0.005320617 -0.001277182 0.001344084 -0.003397009 0.005573700 -0.006895563 -0.005406314 -0.005896463 -0.002145852 0.062496579 0.012781342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1303.59378029525 -1303.59401704712 -0.000236751871 -1303.59402276814 -0.000005721018 -1303.59401345058 0.000009317564 -1303.59402644979 -0.000012999209 -1303.59422064257 -0.000194192782 -1303.59423880313 -0.000018160560 -1303.59423705109 0.000001752037 -1303.59423886873 -0.000001817638 -1303.59423896314 -0.000000094407 -1303.59423896657 -0.000000003437 -1303.59423896677 -0.000000000199 -1303.59423896684 -0.000000000067 -1303.59423896682 0.000000000023 -1303.59423897 14 1.297310143169e+03 -8.327842752347e+03 3.084670240538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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 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-0.065933 -0.047820 -0.005149 0.000027 0.006856 0.030199 0.035717 0.043297 0.047056 0.065853 0.078267 0.090764 0.092952 0.098996 0.103553 0.108363 0.113976 0.115864 0.120437 0.123787 0.129411 0.131735 0.134575 0.135858 0.144255 0.147485 0.149891 0.152213 0.160332 0.163406 0.166181 0.170739 0.174804 0.175901 0.177858 0.178834 0.185721 0.188307 0.191480 0.198004 0.199050 0.201437 0.203449 0.208305 0.209325 0.216730 0.221443 0.222564 0.225274 0.232008 0.232597 0.241466 0.245384 0.247506 0.249698 0.252252 0.258830 0.266401 0.269870 0.271577 0.274803 0.279400 0.288820 0.291338 0.293387 0.299475 0.303306 0.310636 0.314788 0.317520 0.324342 0.328783 0.329884 0.335077 0.341264 0.347627 0.350398 0.355647 0.367764 0.369035 0.374474 0.378152 0.380503 0.383619 0.389734 0.399333 0.403554 0.410076 0.412139 0.413222 0.417098 0.425859 0.429843 0.436494 0.447379 0.456265 0.460612 0.462781 0.472308 0.489866 0.491201 0.493497 0.497769 0.498069 0.508017 0.512545 0.520062 0.532661 0.535434 0.541030 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22.762433 22.764995 22.806320 41.500748 41.530062 41.535056 41.538177 41.575019 41.580351 29.116607 29.116393 29.115407 29.116966 29.117961 29.116974 15.954269 15.954752 15.954767 15.952703 15.954334 15.958341 15.959683 15.958376 15.952189 15.956913 15.951114 15.951466 15.953388 15.952394 15.957971 15.955592 15.955642 15.955482 15.956256 15.955580 15.956476 15.955412 2.572271 2.438899 2.492172 2.685627 2.599518 2.510682 1.650150 1.640282 1.590248 1.461955 1.634468 1.719389 1.550183 1.630731 1.572732 1.574919 1.573028 1.353183 1.627564 1.646700 1.663517 1.583351 1.553631 1.619539 1.691758 1.697179 1.451305 1.445549 1.610171 1.501602 1.417872 1.502312 1.347801 1.187206 1.666822 1.217567 1.192102 1.446491 1.319568 1.196349 1.314697 0.936349 1.531938 1.449588 1.561046 1.345237 1.470925 1.659793 1.325231 1.493092 1.477510 1.561500 1.409670 1.054631 1.501697 1.383614 1.486781 1.200644 1.564642 1.796408 1.502737 1.713188 1.521934 2.111802 1.853791 1.575814 1.768267 1.790695 1.852260 2.142194 2.377476 1.835246 1.854162 1.308003 2.372709 1.985145 1.871385 1.694084 1.428606 2.024420 1.514808 2.100407 1.908668 1.918636 1.810143 1.543838 1.648379 1.289236 1.231481 1.274279 1.204795 1.231290 1.251182 1.184708 1.546916 1.458661 1.280758 1.149193 1.455467 1.882591 1.325607 1.470464 1.029819 1.620459 1.548876 1.318710 1.935505 1.788965 1.308223 1.159715 1.310939 1.300865 1.457401 1.396755 1.813051 1.462737 1.411465 1.438781 1.319530 1.312912 1.492661 1.264811 1.238882 1.306160 1.629231 1.473744 1.600606 1.582554 1.542318 1.539396 1.476083 1.581429 1.300658 1.542359 1.706779 1.671124 2.047807 1.642041 1.857968 1.788586 1.383717 1.629168 1.480472 2.059503 1.623570 1.668845 1.722989 1.666375 1.897822 1.423685 1.830737 1.911942 1.516894 2.189803 1.915123 2.135776 2.274325 1.720935 2.050503 1.985534 1.600480 2.262697 1.763698 2.251152 1.808488 2.484370 1.910918 1.819732 2.057559 2.245964 1.738625 2.227822 1.941738 2.106581 1.961549 2.271877 2.431126 2.616726 2.397363 2.487343 2.154356 2.160366 1.989745 1.857847 2.349945 2.103394 1.879110 1.936253 1.823584 2.870622 2.434085 2.598768 2.318806 2.399900 2.842183 2.744698 2.295186 2.312747 2.354720 2.150667 2.180421 2.502053 2.343258 2.425408 2.360295 2.347452 2.432542 2.402772 2.648950 2.624253 2.588319 2.709156 2.653267 2.809434 2.731822 3.054206 2.735565 2.633413 2.720547 2.911008 2.823036 2.922843 2.880287 2.785404 2.907878 2.929147 2.851023 2.777666 2.820975 2.659448 2.900825 2.840711 2.771129 2.786026 2.753645 2.698383 2.565003 2.869941 2.735679 2.677330 2.704682 2.705426 2.671237 2.635971 2.862734 2.721361 2.687902 2.917512 2.913452 2.931658 2.716647 2.744606 2.851758 2.965700 2.781286 3.095319 2.858123 3.024679 2.908378 3.050766 3.051312 2.763648 2.939375 3.102416 2.978528 2.820537 2.989096 3.005423 3.159753 3.273829 5.144149 5.246309 4.987637 5.088687 5.373186 5.378847 57.413612 57.409525 57.409013 57.393832 57.411782 57.408388 57.408341 57.414679 57.389446 57.407624 57.393439 57.396646 57.395856 57.391289 57.393133 57.392693 57.404214 57.402387 57.400362 57.393572 57.389295 57.386130 105.845373 105.844509 105.846636 105.843343 105.840847 105.839261 1.297310143169D+03 PT65166.200S 2017-07-16T04:27:39.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13238 0.85919 0.95513 0.91309 1.07126 1.12518 1.23049 0.21478 0.27747 0.37562 1.13225 0.85949 0.94023 0.91193 1.15210 1.19001 1.13314 0.34712 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82077 -18.80618 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85915 0.95874 0.91621 1.00607 1.12293 1.26670 0.21390 0.29456 0.43184 1.13235 0.85944 0.94416 0.92186 1.14789 1.24307 1.04629 0.36374 0.45385 0.33414 1.13229 0.85944 0.94624 0.90262 1.16155 0.98968 1.30651 0.40280 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0.97736 0.16403 0.07932 0.20661 0.51292 0.21924 0.51402 0.23956 0.51229 0.26582 0.50864 0.24771 0.50988 0.25524 0.50934 0.27258 0.51575 0.28397 0.51033 0.25460 0.50713 0.24493 0.50965 0.26169 0.50544 0.21267 0.48644 0.16072 0.51368 0.22909 0.48052 0.14937 0.50466 0.25905 0.50427 0.22650 0.50427 0.25790 0.50768 0.27772 0.51153 0.25531 0.50796 0.27816 0.50786 0.27353 0.50710 0.26985 0.51404 0.26402 0.51384 0.25958 0.51078 0.24384 0.51135 0.25153 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 C 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 H H -0.202557 -0.446793 -0.431247 -0.177381 -0.256713 -0.223006 0.218068 -0.092169 -0.141209 -0.014131 -0.784037 0.117415 -0.490483 -0.736537 0.173934 0.125172 0.448095 -0.653362 -0.306678 -0.143779 -0.158980 0.225609 0.072654 0.364866 -0.796183 -0.786616 -0.795324 -0.493042 0.267844 0.246419 0.221890 0.243643 0.234876 0.218083 0.200280 0.235069 0.247939 0.228656 0.281890 0.352835 0.257231 0.370109 0.236285 0.269233 0.237828 0.214601 0.233152 0.213873 0.218614 0.223053 0.221943 0.226571 0.245381 0.237115 0.00000 -6.16620391e-01 -1.76678113e+00 4.68140092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5673 -4.4907 1.1899 4.9029 -146.5595 -166.9428 -165.5782 -8.1137 -8.7021 1.8743 13.1340 -7.2493 -5.8847 -8.1137 -8.7021 1.8743 90.0913 -70.4936 73.1230 -22.6221 -38.6505 33.6931 17.9627 -5.3232 19.4224 -11.9552 -15040.1855 -2353.1717 -992.7267 -378.0755 -40.2833 -210.9662 -255.7450 137.1170 -226.1276 -3205.2913 -2965.1414 -577.0546 -34.8648 34.2246 -54.8485 0 -1303.594239 7.908E-9 1.324E-5 9.7647812,-5.3896455,-4.3751357,-6.0323344,-6.4697877,1.3934699 C01 [X(C22H26O6)] -0.6166204 -1.7667811 0.4681401 @ 0.000027131 0.000006921 -0.000007183 -0.000000117 0.000002425 0.000009478 0.000019305 0.000023612 -0.000006969 0.000001735 -0.000034242 0.000000125 -0.000005417 0.000043291 0.000008485 -0.000000458 -0.000001391 -0.000005330 -0.000010246 0.000018580 -0.000000774 -0.000036589 -0.000032182 -0.000007371 0.000008431 0.000019432 -0.000009673 0.000007915 -0.000006875 0.000005283 -0.000005430 -0.000006524 0.000002248 0.000001817 0.000011471 0.000006901 0.000016539 0.000001653 0.000017018 0.000012073 0.000000166 0.000015314 -0.000037204 -0.000032253 0.000002109 -0.000011690 -0.000029483 -0.000006449 -0.000016881 0.000019482 0.000013880 0.000017258 0.000004649 -0.000005927 -0.000014004 -0.000006309 -0.000004070 -0.000022434 0.000063304 0.000018366 0.000019550 -0.000011513 -0.000018241 0.000016176 -0.000030492 -0.000007309 0.000003066 0.000014532 0.000005389 -0.000002027 0.000004188 -0.000019786 0.000005120 -0.000016764 0.000013449 -0.000002372 0.000008282 0.000000050 -0.000003669 -0.000001802 0.000008072 0.000021708 -0.000039096 -0.000040535 -0.000000326 0.000017475 0.000003050 0.000001179 -0.000006126 -0.000005300 0.000001893 -0.000005831 0.000001573 0.000000779 -0.000007153 0.000001371 -0.000000105 -0.000005598 0.000000359 -0.000005177 0.000003692 -0.000000050 0.000000299 -0.000000563 -0.000002146 -0.000003567 -0.000001289 0.000002607 0.000000443 -0.000002082 0.000003474 -0.000006570 -0.000002128 0.000005600 -0.000002215 -0.000000888 -0.000005072 0.000004671 -0.000001254 -0.000003749 0.000001898 -0.000000285 -0.000001739 -0.000001212 -0.000004856 -0.000005542 0.000000236 -0.000001261 0.000011068 0.000003601 0.000003421 -0.000000425 0.000000389 0.000010349 -0.000007178 0.000001396 0.000003786 -0.000001276 0.000001858 0.000003126 -0.000004135 -0.000000749 -0.000000864 -0.000004031 0.000002224 -0.000003508 0.000000596 -0.000001647 -0.000003142 -0.000001555 0.000000855 0.000001676 0.000000466 -0.000005092 0.000009001 0.000011908 -0.000009438 0.000004624 0.000003774 0.000005094 -0.000003385 0.000009800 360.23179999999974 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000131836 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.23179999999974 0 1 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6984.inp" -scrdir="/scratch/" chk=000131836-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 000131836 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 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 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 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| 0.000165 0.000045 0.112560 0.023470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2642.2681351805 332 776 332 103 103 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 C22H26O6 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 0 360.23179999999974 AuxInfo=1/0/N:26,27,25,14,11,28,19,13,18,24,22,8,17,15,9,16,10,20,21,23,12,7,3,2,4,6,5,1/E:(1,2)/CRV:7.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54OOOO1OO1CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s7;s7;s1s10;s9;s8;s3s10;s12;s16;s15s17;s13;s4s16;s6s17;s20;s5s21s22;s19;s22;s24;s24;s5;s8;s9;s11;s11;s11;s13;s13;s14;s14;s14;s18;s2;s19;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4219737 0.0777376 0.0699229 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= 24310 NPrTT= 123922 LenC2= 19144 LenP2D= 58118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.51D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 304 306 306 307 307 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1303.02228992277 -1303.10672702873 -0.084437105957 -1301.08940458164 2.017322447086 -1303.33619790372 -2.246793322073 -1303.13660225708 0.199595646633 -1303.51185087199 -0.375248614907 -1303.58621725960 -0.074366387613 -1303.59003886417 -0.003821604561 -1303.59288137382 -0.002842509655 -1303.59315934545 -0.000277971631 -1303.59359119658 -0.000431851129 -1303.59391645214 -0.000325255560 -1303.59402255093 -0.000106098786 -1303.59403128889 -0.000008737959 -1303.59403161411 -0.000000325224 -1303.59424753357 -0.000215919463 -1303.59427296462 -0.000025431046 -1303.59427228812 0.000000676501 -1303.59427300526 -0.000000717145 -1303.59427306555 -0.000000060284 -1303.59427306937 -0.000000003826 -1303.59427306957 -0.000000000197 -1303.59427306973 -0.000000000157 -1303.59427306982 -0.000000000093 -1303.59427307 24 1.297309891963e+03 -8.327841943750e+03 3.084669643537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 939523220 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= 660000000 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= 2.36D-14 1.00D-09 XBig12= 1.33D+03 2.00D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 8.55D+02 3.88D+00. 162 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 2.23D+00 9.13D-02. 162 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.35D-03 2.26D-03. 103 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 2.05D-07 3.55D-05. 11 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 2.53D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 9.33D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 764 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.391 -9.542 281.328 -22.852 -10.070 164.798 700.507 -66.231 776.019 -51.582 -63.383 282.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11045.700S 2017-07-16T05:14:02.000+02:00 -18.82077 -18.80618 -18.79942 -18.76972 -18.76127 -18.74512 -10.00807 -9.99749 -9.98593 -9.98406 -9.98386 -9.96204 -9.95540 -9.94953 -9.94277 -9.94032 -9.93425 -9.93155 -9.92844 -9.92823 -9.90507 -9.89913 -9.89818 -9.89428 -9.88875 -9.88553 -9.88415 -9.88227 -0.99847 -0.98564 -0.98422 -0.95632 -0.93647 -0.92995 -0.80730 -0.76954 -0.75380 -0.73296 -0.71322 -0.70415 -0.68499 -0.66673 -0.65906 -0.63966 -0.62184 -0.62088 -0.61000 -0.59281 -0.58389 -0.55344 -0.55218 -0.53186 -0.52086 -0.49740 -0.48155 -0.47168 -0.46528 -0.46068 -0.45528 -0.44197 -0.43531 -0.42190 -0.41908 -0.40822 -0.40328 -0.40293 -0.39628 -0.38432 -0.38267 -0.38041 -0.37365 -0.37012 -0.36683 -0.36432 -0.35942 -0.35839 -0.35260 -0.35102 -0.34529 -0.34297 -0.34181 -0.33629 -0.33559 -0.33128 -0.32472 -0.32068 -0.31963 -0.31529 -0.31211 -0.30385 -0.30201 -0.29452 -0.29174 -0.28423 -0.28025 -0.27439 -0.22853 -0.22338 -0.22077 -0.20936 -0.20294 -0.19779 -0.19645 -0.13891 -0.06593 -0.04782 -0.00515 0.00003 0.00685 0.03019 0.03571 0.04330 0.04705 0.06585 0.07825 0.09075 0.09294 0.09900 0.10356 0.10836 0.11397 0.11586 0.12044 0.12379 0.12940 0.13175 0.13457 0.13584 0.14425 0.14749 0.14990 0.15221 0.16033 0.16341 0.16618 0.17074 0.17480 0.17590 0.17785 0.17882 0.18572 0.18831 0.19148 0.19800 0.19905 0.20144 0.20346 0.20831 0.20933 0.21672 0.22142 0.22255 0.22527 0.23200 0.23260 0.24146 0.24538 0.24749 0.24968 0.25224 0.25884 0.26639 0.26986 0.27156 0.27478 0.27939 0.28881 0.29132 0.29337 0.29949 0.30331 0.31063 0.31479 0.31751 0.32433 0.32879 0.32988 0.33508 0.34127 0.34763 0.35039 0.35564 0.36775 0.36903 0.37446 0.37814 0.38051 0.38360 0.38972 0.39932 0.40354 0.41006 0.41212 0.41322 0.41709 0.42585 0.42982 0.43648 0.44738 0.45624 0.46060 0.46279 0.47231 0.48984 0.49119 0.49349 0.49776 0.49807 0.50802 0.51254 0.52004 0.53265 0.53541 0.54102 0.55119 0.55686 0.56411 0.58239 0.59414 0.60052 0.60344 0.60768 0.61573 0.63354 0.65147 0.65998 0.66881 0.68463 0.68954 0.72542 0.73196 0.74476 0.75480 0.76433 0.78100 0.79124 0.80487 0.81116 0.82119 0.83342 0.84202 0.84365 0.86216 0.86642 0.87479 0.88190 0.89677 0.90420 0.91330 0.93295 0.93549 0.94466 0.95424 0.96058 0.97506 0.98907 0.99621 1.01168 1.01469 1.03043 1.04066 1.04475 1.04887 1.05890 1.06096 1.07372 1.08062 1.08445 1.09003 1.09208 1.09879 1.11315 1.12304 1.12849 1.13067 1.13629 1.14856 1.14956 1.15291 1.15856 1.16551 1.18175 1.19092 1.20988 1.21805 1.23048 1.26375 1.27540 1.28115 1.31477 1.33522 1.34382 1.35793 1.37021 1.38673 1.40735 1.45083 1.48618 1.66386 1.70522 1.73840 1.74244 1.79364 1.84243 22.27703 22.42887 22.47263 22.51857 22.52850 22.55597 22.57254 22.58109 22.60808 22.61895 22.63475 22.64513 22.64846 22.65206 22.65655 22.68635 22.71324 22.73478 22.75276 22.76242 22.76499 22.80631 41.50075 41.53005 41.53506 41.53817 41.57501 41.58034 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 C 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 H H -0.202570 -0.446852 -0.431253 -0.177405 -0.256676 -0.222941 0.217995 -0.092483 -0.140558 -0.014258 -0.783834 0.117806 -0.490795 -0.736410 0.174039 0.124812 0.448116 -0.653405 -0.306673 -0.143610 -0.159059 0.225485 0.072564 0.364777 -0.796229 -0.786602 -0.795169 -0.492968 0.267890 0.246278 0.221838 0.243574 0.234840 0.218136 0.200320 0.235036 0.247924 0.228655 0.281901 0.352834 0.257235 0.370110 0.236295 0.269249 0.237846 0.214602 0.233163 0.213877 0.218580 0.223019 0.221918 0.226558 0.245379 0.237100 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 O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.202570 -0.094018 -0.061143 -0.177405 -0.256676 -0.222941 0.217995 0.175407 0.105720 -0.014258 -0.083582 0.117806 -0.072338 -0.024795 0.174039 0.124812 0.448116 -0.371504 -0.049438 -0.143610 -0.159059 0.225485 0.072564 0.364777 -0.052840 -0.124961 -0.131652 0.216069 0.00000 -6.63860849e-01 -1.54851739e+00 9.39719604e-01 4.31390986e+02 -9.54206661e+00 2.81328440e+02 -2.28519581e+01 -1.00702499e+01 1.64797842e+02 -14.6912 -5.5919 -0.0008 -0.0005 0.0008 5.3200 13.4572 17.7740 21.4724 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 13.1347 17.7084 21.4626 37.1005 48.2636 49.1536 62.6212 72.3329 94.2579 103.7398 111.3338 119.7761 121.4498 147.7308 152.7958 170.3787 191.0471 200.6660 205.9316 212.1650 218.6901 220.0853 246.6767 251.4801 256.4298 263.3387 269.6897 292.9951 303.1810 315.7912 318.8035 332.2169 347.7042 373.4709 381.6532 391.4224 396.5475 401.5284 405.8747 430.4084 450.7273 469.8777 481.0920 490.1267 497.7997 518.8115 526.0643 587.5905 593.8747 613.7457 629.4163 644.8868 664.7761 720.1042 728.7351 760.5974 767.8233 778.5242 802.9455 823.7709 829.4240 850.6980 855.5659 860.7802 887.1374 930.3159 948.5709 957.0175 976.8994 986.7559 994.0119 1003.1072 1021.4967 1029.3902 1034.0435 1034.0965 1045.1560 1055.5486 1081.8426 1097.2000 1103.1553 1114.2194 1125.6007 1144.2637 1148.8809 1153.1693 1161.9848 1172.9574 1175.4112 1202.9451 1222.0968 1237.8194 1262.4194 1272.0833 1282.8088 1299.1953 1312.4934 1332.7432 1334.0892 1347.4099 1360.5693 1370.0219 1383.0887 1385.0830 1388.7006 1394.1261 1398.6070 1399.7062 1440.2128 1440.4764 1443.8942 1453.3473 1454.4528 1455.9380 1456.6878 1459.6020 1460.7494 1462.9834 1466.8255 1470.9223 1472.1273 1475.9543 1480.2507 1487.8175 1521.2469 1528.7270 1579.9826 1592.2991 1619.6573 1696.2960 2957.1859 2963.1780 2965.9183 2983.5406 2988.9199 3001.1626 3006.9982 3008.4001 3009.6711 3028.2962 3031.6074 3055.4772 3058.5768 3080.5049 3086.3786 3087.9021 3088.9189 3096.3325 3106.3103 3107.8916 3116.2911 3120.6029 3128.7630 3129.7274 3554.9780 3578.7357 3.4746 3.8811 3.4584 4.8701 4.0526 3.2618 4.2143 4.0055 1.8481 1.5035 2.4813 2.3342 2.4985 3.6370 4.3542 4.4519 1.6356 1.5887 1.8059 1.2905 2.1278 1.7985 3.4489 3.6246 1.4768 3.7369 2.5309 3.3420 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