Gaussian 09 GINC-KIMIK2081 CBGUSER 000028191 EM64L-G09RevD.01 29-Apr-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 270.18880639999986 0 1 AuxInfo=1/0/N:15,16,19,13,18,9,10,8,14,20,17,21,12,7,6,4,5,11,1,2,3/E:(19,20)/CRV:10.3,11.3,12.3,21.1/rA:45FFO1CCCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s4;s1s2s5;s7;s6;s10s11;s5;s13;s12s16;s12;s18;s17;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2199.inp" -scrdir="/scratch/" chk=000028191.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 000028191 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 19 19 16 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 18.9984033 18.9984033 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 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 1 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 11 11 21 5 6 10 22 8 11 15 7 13 23 9 12 24 9 25 26 27 28 14 29 30 14 17 18 31 16 32 33 34 35 36 37 38 17 39 40 20 19 41 42 21 43 44 21 45 1.3447 1.3588 1.2289 1.5434 1.541 1.5453 1.1007 1.5445 1.5337 1.5348 1.5479 1.5353 1.1001 1.5401 1.5622 1.0992 1.5286 1.0975 1.0967 1.0954 1.0962 1.5342 1.0957 1.0947 1.5178 1.5227 1.5434 1.0994 1.5235 1.097 1.0966 1.0951 1.0947 1.0941 1.0955 1.0957 1.5077 1.0967 1.0974 1.3425 1.5185 1.0958 1.0985 1.5064 1.0952 1.0953 1.4807 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 10 4 4 4 8 8 11 4 4 4 7 7 13 6 6 6 9 9 12 5 5 5 9 9 25 7 7 7 8 8 27 4 4 4 14 14 29 1 1 1 2 2 5 7 7 7 17 17 18 6 6 6 16 16 32 10 10 10 11 11 34 5 5 5 36 36 37 13 13 13 17 17 39 12 12 16 12 12 12 19 19 41 18 18 18 21 21 43 17 17 21 3 3 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 6 10 22 10 22 22 8 11 15 11 15 15 7 13 23 13 23 23 9 12 24 12 24 24 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 2 5 14 5 14 14 17 18 31 18 31 31 16 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 16 20 20 19 41 42 41 42 42 21 43 44 43 44 44 21 45 45 19 20 20 113.788 104.149 108.6765 115.7841 107.3832 106.6967 111.2767 100.3889 112.4349 111.5739 110.0371 110.8412 113.3701 111.582 106.6058 110.4514 107.2922 107.1784 110.1075 111.3584 108.1744 111.9749 107.5476 107.4946 113.2937 109.878 110.9259 109.1806 107.7039 105.5423 112.1287 110.3511 110.0364 107.5021 110.1604 106.4784 106.5024 110.5512 112.4973 110.9686 109.295 107.0695 107.2552 112.9304 112.4533 110.2421 108.2297 105.6668 111.4005 110.3351 108.4101 111.8035 106.7288 107.9797 110.867 110.6237 109.9347 109.306 109.0335 106.9827 104.8689 110.6048 110.9552 111.3944 111.4091 107.6487 112.0608 110.8319 111.4285 107.8252 107.0038 107.4676 111.9063 108.8954 109.4036 111.4554 108.4721 106.5501 116.0562 123.9974 119.9129 112.6906 110.1726 109.6721 108.435 108.7538 106.9376 110.1234 111.3809 109.4514 108.6696 108.7701 108.388 120.585 122.2102 117.0569 122.0903 120.0872 117.6719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 11 11 11 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 1 1 1 2 2 2 5 5 5 7 7 18 18 31 31 7 7 7 17 17 17 31 31 31 6 6 6 32 32 32 33 33 33 13 13 39 39 40 40 12 12 16 16 12 12 12 41 41 41 42 42 42 18 18 43 43 44 44 17 17 45 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 8 11 15 8 11 15 8 11 15 7 13 23 7 13 23 7 13 23 14 29 30 14 29 30 14 29 30 9 25 26 9 25 26 9 25 26 1 2 14 1 2 14 1 2 14 36 37 38 36 37 38 36 37 38 9 12 24 9 12 24 9 12 24 16 32 33 16 32 33 16 32 33 8 27 28 8 27 28 8 27 28 17 18 31 17 18 31 17 18 31 7 27 28 7 27 28 7 27 28 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 20 16 20 16 20 19 41 42 19 41 42 19 41 42 17 39 40 17 39 40 17 39 40 12 20 12 20 12 20 21 45 21 45 21 43 44 21 43 44 21 43 44 3 20 3 20 3 20 3 19 3 19 48.0663 166.2673 -75.8915 -78.9012 39.2998 157.141 167.6471 -74.1519 43.6893 -50.2486 -175.7181 67.5763 70.3898 -55.0797 -171.7853 -170.5602 63.9704 -52.7352 -23.0279 -143.6695 96.6888 -148.7424 90.616 -29.0257 91.8316 -28.81 -148.4517 -50.9686 -173.3825 70.3029 -162.1961 75.39 -40.9247 74.3384 -48.0755 -164.3902 -165.4876 74.5598 -42.1652 -47.505 -167.4576 75.8174 75.5032 -44.4494 -161.1744 65.1545 -174.3414 -54.7147 -59.4885 61.0157 -179.3576 176.6194 -62.8764 56.7503 52.5849 177.4077 -64.6804 178.6574 -56.5198 61.392 -64.8403 59.9825 177.8944 -173.9478 64.6184 -53.3164 58.9826 -62.4512 179.6139 -57.5905 -179.0243 63.0409 -55.1047 -174.9132 67.8737 -179.5731 60.6184 -56.5947 62.5492 -57.2593 -174.4724 49.679 174.4773 -67.4682 173.4485 -61.7532 56.3013 -68.6421 56.1561 174.2106 55.685 177.1435 -67.2233 178.4856 -60.056 55.5773 -67.3821 54.0763 169.7095 -3.0236 117.1775 -123.4278 117.3495 -122.4494 -3.0547 -124.7961 -4.595 114.7997 152.0296 32.3548 -87.8678 -89.6741 150.651 30.4284 28.4055 -91.2693 148.5081 -47.1502 134.9607 -171.1218 10.9891 71.013 -106.8761 -166.4641 72.2863 -45.162 -41.8965 -163.1461 79.4056 75.2174 -46.0322 -163.4805 -54.8079 -178.4733 65.4374 67.3973 -56.2681 -172.3573 -175.9722 60.3625 -55.7268 49.9765 -132.0425 172.1899 -9.8291 -70.8111 107.1699 5.5011 -179.0518 -172.3111 3.136 55.9579 -64.6775 175.4853 178.1914 57.556 -62.2812 -65.8652 173.4994 53.6622 144.5332 -39.9271 -93.2151 82.3247 24.5925 -159.8678 -174.6709 9.6961 9.6543 -165.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13677 LenP2D= 44354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.90D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00305 0.00453 0.00514 0.00541 0.00641 0.00676 0.00813 0.01111 0.01186 0.01370 0.01677 0.01972 0.02257 0.02422 0.02683 0.02785 0.03144 0.03338 0.03511 0.03715 0.03872 0.03938 0.04008 0.04305 0.04449 0.04568 0.04700 0.04729 0.04754 0.04811 0.04899 0.05026 0.05148 0.05246 0.05310 0.05344 0.05449 0.05490 0.05541 0.05559 0.05699 0.05931 0.06024 0.06092 0.06412 0.06731 0.07203 0.07261 0.07659 0.08022 0.08054 0.08283 0.08331 0.08425 0.08481 0.08828 0.09409 0.09466 0.09882 0.10260 0.11574 0.11681 0.11739 0.12243 0.12532 0.13703 0.14564 0.15805 0.15930 0.16004 0.16031 0.16154 0.16664 0.17667 0.18045 0.19105 0.20047 0.20575 0.22383 0.23497 0.24027 0.24479 0.25046 0.25899 0.26885 0.27161 0.27283 0.27654 0.27679 0.27945 0.28984 0.29083 0.29184 0.29334 0.29450 0.29861 0.30233 0.30827 0.31305 0.33609 0.33684 0.33694 0.33779 0.33844 0.33931 0.33971 0.34001 0.34051 0.34062 0.34072 0.34112 0.34137 0.34162 0.34168 0.34175 0.34190 0.34209 0.34237 0.34267 0.34312 0.34333 0.34555 0.35079 0.35665 0.39730 0.54893 0.55203 0.92625 RFO step: Lambda=-1.01052073D-06. 1 2 3 0.00112080 0.00000140 0.00000000 0.00000474 0.00000462 0.00000462 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 2.72449 2.74745 2.39790 2.96195 2.93091 2.96165 2.09780 2.94815 2.92074 2.91467 2.93589 2.91865 2.10533 2.92848 2.96525 2.10304 2.91904 2.08893 2.09417 2.08901 2.09681 2.95092 2.08361 2.08721 2.90023 2.89114 2.93339 2.10961 2.92353 2.09335 2.09332 2.08382 2.08228 2.08582 2.08811 2.08437 2.86776 2.08862 2.10197 2.59263 2.91518 2.08769 2.09598 2.88806 2.09818 2.08627 2.79235 2.07456 1.98409 1.82935 1.87398 2.01884 1.87150 1.87934 1.91510 1.75010 1.99005 1.90078 1.93971 1.95850 1.97240 1.94765 1.86716 1.93233 1.86805 1.87027 1.92237 1.95294 1.88758 1.94607 1.88826 1.86363 1.96614 1.90275 1.92180 1.92350 1.89247 1.85388 1.96072 1.92607 1.90271 1.88870 1.92577 1.85709 1.85149 1.93949 1.93508 1.94671 1.92446 1.86777 1.81501 1.96945 1.96398 1.91534 1.90035 1.89727 1.95212 1.93854 1.86023 1.94791 1.86558 1.89490 1.93154 1.91706 1.92243 1.91039 1.91262 1.86872 1.82812 1.96046 1.96979 1.91350 1.91173 1.87959 1.93798 1.93034 1.94029 1.88231 1.88906 1.88174 1.96727 1.93861 1.88336 1.92330 1.88592 1.86103 2.03898 2.13636 2.10699 1.97341 1.92043 1.89281 1.90640 1.90129 1.86633 1.94615 1.91920 1.95134 1.87782 1.89938 1.86680 2.15719 2.10402 2.02022 2.13296 2.12735 2.02143 0.88637 2.88493 -1.30220 -1.33455 0.66401 2.76006 2.95335 -1.33128 0.76478 -0.90771 -3.09892 1.14380 1.21059 -0.98061 -3.02109 -2.97611 1.11586 -0.92461 -0.47467 -2.59348 1.61476 -2.67412 1.49025 -0.58469 1.51686 -0.60196 -2.67690 -0.92576 -3.06672 1.18912 -2.82555 1.31667 -0.71067 1.29140 -0.84956 -2.87690 -2.82592 1.44208 -0.63451 -0.81651 -2.83169 1.37490 1.33857 -0.67662 -2.75321 1.18955 -3.00455 -0.91468 -0.98594 1.10314 -3.09017 -3.11904 -1.02996 1.05991 0.91719 3.09227 -1.14308 3.11662 -0.99148 1.05635 -1.13379 1.04129 3.08912 -3.05069 1.12116 -0.93301 1.01929 -1.09204 3.13698 -1.01211 -3.12344 1.10558 -0.96026 -3.06964 1.17992 -3.13928 1.03452 -0.99910 1.09960 -1.00979 -3.04341 0.84886 3.03794 -1.18422 3.01071 -1.08340 0.97762 -1.21330 0.97578 3.03680 0.99269 3.12345 -1.13441 3.12197 -1.03046 0.99487 -1.13882 0.99193 3.01726 0.08141 2.15708 -1.99709 2.19558 -2.01194 0.11708 -2.01495 0.06072 2.18974 2.54762 0.44053 -1.61837 -1.73296 2.44314 0.38424 0.35302 -1.75407 2.47021 -0.77607 2.40963 -2.95997 0.22572 1.25378 -1.84372 -2.94520 1.20115 -0.83467 -0.75377 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0.00007 0.00025 -0.00006 -0.00011 -0.00020 0.00004 0.00006 -0.00011 -0.00009 0.00014 -0.00006 0.00005 0.00000 0.00030 -0.00015 -0.00008 -0.00022 0.00014 -0.00003 -0.00016 -0.00022 0.00046 0.00020 -0.00020 -0.00003 0.00005 -0.00028 0.00015 -0.00010 0.00019 -0.00001 -0.00014 0.00014 0.00004 -0.00002 0.00000 0.00021 0.00009 -0.00003 -0.00048 -0.00045 0.00059 -0.00012 -0.00009 -0.00003 -0.00009 0.00011 0.00023 -0.00007 0.00036 -0.00024 -0.00012 -0.00009 0.00016 0.00007 -0.00013 0.00007 0.00024 -0.00001 -0.00019 -0.00012 0.00000 0.00006 0.00027 -0.00019 0.00008 -0.00035 0.00028 -0.00012 0.00041 -0.00017 -0.00022 0.00008 0.00019 -0.00019 0.00099 0.00047 0.00056 0.00122 0.00071 0.00080 0.00085 0.00033 0.00042 -0.00094 -0.00075 -0.00101 -0.00117 -0.00097 -0.00124 -0.00084 -0.00065 -0.00091 -0.00257 -0.00264 -0.00291 -0.00230 -0.00238 -0.00265 -0.00242 -0.00249 -0.00277 -0.00021 -0.00029 -0.00046 0.00008 -0.00001 -0.00018 0.00010 0.00001 -0.00016 0.00206 0.00190 0.00151 0.00174 0.00158 0.00118 0.00190 0.00174 0.00135 -0.00072 -0.00097 -0.00076 -0.00089 -0.00114 -0.00093 -0.00063 -0.00088 -0.00067 0.00017 0.00014 0.00012 0.00005 0.00001 0.00000 0.00020 0.00016 0.00015 -0.00028 -0.00022 -0.00022 0.00004 0.00009 0.00010 -0.00004 0.00002 0.00002 0.00056 0.00041 0.00047 0.00051 0.00037 0.00042 0.00043 0.00029 0.00034 -0.00004 0.00018 0.00026 0.00004 0.00026 0.00034 0.00014 0.00035 0.00044 -0.00057 -0.00057 -0.00045 -0.00027 -0.00027 -0.00016 -0.00040 -0.00040 -0.00028 0.00312 0.00272 0.00354 0.00344 0.00304 0.00386 0.00342 0.00302 0.00384 -0.00349 -0.00347 -0.00364 -0.00354 -0.00352 -0.00368 -0.00298 -0.00296 -0.00312 -0.00001 -0.00013 -0.00017 -0.00029 -0.00042 -0.00055 0.00062 0.00061 0.00065 0.00073 0.00072 0.00076 0.00082 0.00081 0.00085 -0.00006 -0.00012 -0.00037 -0.00022 -0.00028 -0.00053 -0.00021 -0.00027 -0.00052 0.00006 0.00018 0.00039 0.00051 0.00046 0.00058 -0.00001 0.00032 -0.00013 0.00019 -0.00084 -0.00046 -0.00023 -0.00077 -0.00039 -0.00016 -0.00076 -0.00038 -0.00016 -0.00105 0.00056 -0.00134 0.00027 -0.00152 0.00008 0.00145 -0.00015 0.00114 -0.00046 2.72409 2.74665 2.39823 2.96163 2.93086 2.96166 2.09797 2.94803 2.92228 2.91491 2.93599 2.91878 2.10551 2.92850 2.96526 2.10325 2.91931 2.08894 2.09420 2.08905 2.09693 2.95052 2.08363 2.08733 2.90125 2.89113 2.93345 2.10987 2.92359 2.09347 2.09337 2.08392 2.08235 2.08595 2.08813 2.08430 2.86785 2.08862 2.10214 2.59268 2.91528 2.08774 2.09608 2.88837 2.09838 2.08633 2.79209 2.07478 1.98396 1.82933 1.87399 2.01874 1.87144 1.87967 1.91495 1.75010 1.99017 1.90037 1.94005 1.95853 1.97214 1.94773 1.86726 1.93230 1.86807 1.87041 1.92247 1.95297 1.88739 1.94596 1.88836 1.86370 1.96621 1.90300 1.92174 1.92339 1.89227 1.85393 1.96078 1.92596 1.90262 1.88884 1.92572 1.85714 1.85149 1.93979 1.93493 1.94663 1.92424 1.86791 1.81498 1.96929 1.96375 1.91581 1.90054 1.89708 1.95209 1.93859 1.85994 1.94806 1.86548 1.89509 1.93153 1.91692 1.92257 1.91042 1.91261 1.86872 1.82833 1.96055 1.96976 1.91302 1.91128 1.88018 1.93786 1.93025 1.94026 1.88222 1.88917 1.88197 1.96720 1.93897 1.88312 1.92317 1.88583 1.86119 2.03905 2.13623 2.10706 1.97365 1.92042 1.89262 1.90628 1.90130 1.86638 1.94642 1.91902 1.95141 1.87747 1.89965 1.86668 2.15760 2.10384 2.02000 2.13304 2.12754 2.02125 0.88736 2.88540 -1.30164 -1.33333 0.66472 2.76086 2.95420 -1.33094 0.76520 -0.90865 -3.09966 1.14278 1.20943 -0.98159 -3.02233 -2.97695 1.11522 -0.92552 -0.47724 -2.59613 1.61185 -2.67642 1.48787 -0.58734 1.51444 -0.60445 -2.67966 -0.92596 -3.06701 1.18866 -2.82547 1.31666 -0.71085 1.29150 -0.84955 -2.87706 -2.82386 1.44398 -0.63301 -0.81477 -2.83012 1.37608 1.34047 -0.67488 -2.75186 1.18882 -3.00553 -0.91544 -0.98684 1.10200 -3.09110 -3.11968 -1.03084 1.05925 0.91736 3.09241 -1.14296 3.11667 -0.99147 1.05635 -1.13359 1.04145 3.08927 -3.05097 1.12094 -0.93323 1.01933 -1.09195 3.13707 -1.01214 -3.12342 1.10560 -0.95970 -3.06923 1.18039 -3.13877 1.03489 -0.99868 1.10003 -1.00950 -3.04307 0.84883 3.03812 -1.18396 3.01075 -1.08315 0.97796 -1.21316 0.97613 3.03724 0.99213 3.12288 -1.13487 3.12170 -1.03073 0.99471 -1.13922 0.99154 3.01698 0.08453 2.15980 -1.99355 2.19901 -2.00890 0.12094 -2.01153 0.06374 2.19358 2.54412 0.43706 -1.62201 -1.73649 2.43963 0.38055 0.35004 -1.75702 2.46709 -0.77608 2.40949 -2.96014 0.22543 1.25335 -1.84426 -2.94458 1.20176 -0.83402 -0.75304 -2.88988 1.35753 1.29890 -0.83794 -2.87372 -0.92189 -3.09008 1.15884 1.19323 -0.97495 -3.00922 -3.04551 1.06949 -0.96478 0.82043 -2.36436 2.99728 -0.18751 -1.25873 1.83966 0.11157 -3.09619 -2.98437 0.09105 0.95863 -1.12241 3.09005 3.10335 1.02230 -1.04842 -1.14700 3.05514 0.98441 2.57806 -0.61861 -1.59958 1.48694 0.41708 -2.77959 -3.10177 0.09471 0.10308 -2.98362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000042 0.008942 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255692e-06 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 11 11 21 5 6 10 22 8 11 15 7 13 23 9 12 24 9 25 26 27 28 14 29 30 14 17 18 31 16 32 33 34 35 36 37 38 17 39 40 20 19 41 42 21 43 44 21 45 1.4417 1.4539 1.2689 1.5674 1.551 1.5672 1.1101 1.5601 1.5456 1.5424 1.5536 1.5445 1.1141 1.5497 1.5691 1.1129 1.5447 1.1054 1.1082 1.1055 1.1096 1.5616 1.1026 1.1045 1.5347 1.5299 1.5523 1.1164 1.5471 1.1078 1.1077 1.1027 1.1019 1.1038 1.105 1.103 1.5176 1.1053 1.1123 1.372 1.5426 1.1048 1.1091 1.5283 1.1103 1.104 1.4776 1.0978 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 5 5 5 6 6 10 4 4 4 8 8 11 4 4 4 7 7 13 6 6 6 9 9 12 5 5 5 9 9 25 7 7 7 8 8 27 4 4 4 14 14 29 1 1 1 2 2 5 7 7 7 17 17 18 6 6 6 16 16 32 10 10 10 11 11 34 5 5 5 36 36 37 13 13 13 17 17 39 12 12 16 12 12 12 19 19 41 18 18 18 21 21 43 17 17 21 3 3 19 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 6 10 22 10 22 22 8 11 15 11 15 15 7 13 23 13 23 23 9 12 24 12 24 24 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 2 5 14 5 14 14 17 18 31 18 31 31 16 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 16 20 20 19 41 42 41 42 42 21 43 44 43 44 44 21 45 45 19 20 20 113.6802 104.8141 107.3713 115.6712 107.2288 107.678 109.7272 100.2736 114.0212 108.9067 111.1373 112.2138 113.0104 111.5922 106.9806 110.7146 107.0315 107.1586 110.1437 111.895 108.1506 111.5014 108.1896 106.778 112.6517 109.0194 110.1108 110.2082 108.4307 106.2198 112.341 110.3558 109.0172 108.2143 110.3387 106.4035 106.0827 111.1246 110.8721 111.5385 110.2636 107.0151 103.9925 112.8413 112.5275 109.741 108.8818 108.7058 111.8482 111.0704 106.5831 111.607 106.89 108.57 110.6691 109.8396 110.1473 109.4571 109.5853 107.0698 104.7434 112.3261 112.8605 109.6353 109.5339 107.6925 111.0378 110.6001 111.1705 107.8486 108.2353 107.8155 112.7163 111.074 107.9087 110.1968 108.0553 106.6293 116.8252 122.4045 120.7215 113.0681 110.0324 108.4498 109.2285 108.9361 106.9328 111.5059 109.9623 111.8033 107.5911 108.8263 106.9598 123.598 120.5513 115.7498 122.2097 121.8883 115.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 6 6 6 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 6 6 6 22 22 22 4 4 4 11 11 11 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 11 11 11 4 4 4 13 13 13 23 23 23 4 4 4 7 7 7 23 23 23 6 6 6 12 12 12 24 24 24 6 6 6 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 1 1 1 2 2 2 5 5 5 7 7 18 18 31 31 7 7 7 17 17 17 31 31 31 6 6 6 32 32 32 33 33 33 13 13 39 39 40 40 12 12 16 16 12 12 12 41 41 41 42 42 42 18 18 43 43 44 44 17 17 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 11 15 8 11 15 8 11 15 7 13 23 7 13 23 7 13 23 14 29 30 14 29 30 14 29 30 9 25 26 9 25 26 9 25 26 1 2 14 1 2 14 1 2 14 36 37 38 36 37 38 36 37 38 9 12 24 9 12 24 9 12 24 16 32 33 16 32 33 16 32 33 8 27 28 8 27 28 8 27 28 17 18 31 17 18 31 17 18 31 7 27 28 7 27 28 7 27 28 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 16 20 16 20 16 20 19 41 42 19 41 42 19 41 42 17 39 40 17 39 40 17 39 40 12 20 12 20 12 20 21 45 21 45 21 43 44 21 43 44 21 43 44 3 20 3 20 3 20 3 19 3 50.7855 165.2944 -74.6106 -76.464 38.045 158.14 169.2145 -76.2765 43.8185 -52.0078 -177.5548 65.5347 69.362 -56.1851 -173.0956 -170.5187 63.9342 -52.9763 -27.1966 -148.5957 92.5189 -153.2159 85.385 -33.5003 86.9095 -34.4896 -153.375 -53.042 -175.71 68.1317 -161.8921 75.4399 -40.7184 73.9919 -48.6761 -164.8344 -161.9133 82.6251 -36.355 -46.7824 -162.244 78.7759 76.6944 -38.7672 -157.7473 68.1559 -172.1482 -52.4074 -56.4904 63.2054 -177.0537 -178.7081 -59.0123 60.7286 52.5511 177.1741 -65.4938 178.5693 -56.8077 60.5244 -64.9614 59.6616 176.9937 -174.7919 64.2377 -53.4577 58.4013 -62.5691 179.7355 -57.9894 -178.9597 63.3449 -55.0186 -175.8775 67.6047 -179.8675 59.2737 -57.2441 63.0023 -57.8566 -174.3744 48.6364 174.0612 -67.851 172.5007 -62.0744 56.0134 -69.5169 55.908 173.9958 56.8771 178.9603 -64.9971 178.8759 -59.041 57.0016 -65.2495 56.8336 172.8762 4.6643 123.5915 -114.4247 125.7972 -115.2756 6.7082 -115.4481 3.4791 125.4629 145.9677 25.2406 -92.726 -99.2911 139.9817 22.0151 20.2266 -100.5006 141.5328 -44.4654 138.0615 -169.5939 12.933 71.836 -105.6371 -168.7474 68.8211 -47.8228 -43.1878 -165.6193 77.7368 74.3748 -48.0567 -164.7006 -52.8174 -177.0414 66.4178 68.3795 -55.8445 -172.3853 -174.483 61.293 -55.2478 47.0035 -135.4781 171.7088 -10.7728 -72.1465 105.3719 6.3928 -177.4172 -170.9841 5.2059 54.9737 -64.2831 177.0601 177.8526 58.5959 -60.0609 -65.6747 175.0685 56.4117 147.7719 -35.4758 -91.5724 85.1799 23.9841 -159.2636 -177.8015 5.4348 5.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13090 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0.000000 2.489469 2.453702 8.662819 1.567394 0.000000 4.987664 4.498985 6.505225 1.550971 2.610547 0.000000 5.166733 5.344584 5.606954 2.589018 3.057785 1.553606 0.000000 2.841494 3.789548 7.962991 2.557613 1.560092 2.986332 2.570493 0.000000 4.376981 5.030099 6.616591 2.980617 2.583828 2.544297 1.549684 1.544691 0.000000 3.682404 3.258288 8.162222 1.567235 2.483769 2.639651 3.265885 3.103906 3.774239 0.000000 1.441739 1.453889 9.837153 2.389496 1.545590 3.819696 4.315251 2.526929 3.896909 2.452282 0.000000 6.679745 6.811716 4.279380 3.980555 4.511693 2.587291 1.569145 3.962239 2.578036 4.706951 5.854432 0.000000 6.209484 5.445265 6.064464 2.560074 3.974680 1.544483 2.548843 4.414715 3.916852 3.103252 4.920585 3.018836 0.000000 2.475783 2.431747 9.484415 2.500127 2.503146 3.884366 4.343124 3.150344 4.340881 1.561559 1.534734 5.890462 4.610191 0.000000 3.187210 2.779883 9.332521 2.608421 1.542376 3.298825 3.884924 2.558949 3.212655 3.870598 2.563257 5.057257 4.691498 3.855308 0.000000 7.500767 6.854552 4.912710 3.926223 5.152747 2.542760 2.995445 5.342754 4.429728 4.574763 6.290671 2.595980 1.547066 6.072750 5.665750 0.000000 7.645290 7.443781 3.657722 4.447762 5.391668 2.962390 2.567041 5.133694 3.934520 5.017088 6.624943 1.529926 2.551400 6.428815 5.987270 1.517554 0.000000 7.296822 7.839137 3.673355 5.161885 5.451757 3.956689 2.573552 4.498856 3.079772 5.651702 6.703982 1.552282 4.408066 6.681985 6.086050 3.940210 2.549371 0.000000 8.831325 9.280665 2.452176 6.500442 6.909220 5.150408 3.954477 6.024231 4.565297 7.004550 8.197499 2.581836 5.297958 8.136932 7.441770 4.415110 2.914230 1.542645 0.000000 8.858824 8.748542 2.403035 5.741899 6.692634 4.301841 3.753689 6.304085 5.052315 6.132824 7.877553 2.544137 3.709003 7.559606 7.336980 2.512473 1.371963 2.865864 2.546814 0.000000 9.463710 9.657053 1.268912 6.711350 7.433685 5.298396 4.380271 6.761370 5.392890 7.078850 8.651741 3.013412 4.992364 8.387353 8.068311 3.896035 2.511844 2.538510 1.528296 1.477647 0.000000 4.122145 2.766774 8.592306 1.110107 2.174407 2.158186 3.513636 3.495503 3.933914 2.178350 2.720154 4.736087 2.800330 2.942814 2.708776 4.181811 5.009072 6.054529 7.303955 6.317389 7.415763 0.000000 5.354039 4.710041 6.799266 2.157773 2.865002 1.114092 2.160746 3.368687 2.786581 3.556459 4.240223 2.786451 2.154508 4.631085 2.990346 2.729014 3.229689 4.246218 5.320730 4.597243 5.566847 2.400340 0.000000 5.197542 5.541920 5.510348 2.861242 3.436015 2.174720 1.112882 2.821199 2.171808 2.958555 4.385293 2.169999 2.772665 4.055628 4.573660 3.356355 2.853639 2.738285 4.113684 3.810273 4.387129 3.874938 3.075821 0.000000 2.670409 4.054087 8.721780 3.513355 2.186285 3.993092 3.525929 1.105413 2.188075 4.069331 2.885106 4.761770 5.470862 3.791683 2.703592 6.336515 6.056051 5.124566 6.624209 7.199802 7.527663 4.323694 4.196047 3.824794 0.000000 2.839516 4.051363 7.941569 2.866671 2.202469 3.398044 2.840574 1.108189 2.167154 2.815841 2.622498 4.276316 4.606444 2.742139 3.504122 5.612133 5.336416 4.623638 6.162465 6.392169 6.811343 3.891044 4.054966 2.638123 1.770413 0.000000 4.906868 5.910361 6.367398 3.985564 3.521943 3.509178 2.194394 2.162312 1.105457 4.539703 4.665054 2.820674 4.732526 5.010845 4.170779 5.072244 4.274809 2.715350 4.191583 5.175733 5.217470 4.991077 3.803290 2.496351 2.494062 2.453628 0.000000 4.803485 5.264974 6.898366 3.394562 2.880273 2.836584 2.180207 2.192871 1.109583 4.508623 4.343389 2.785076 4.253060 5.054838 2.937728 4.587758 4.164899 3.416633 4.732100 5.321103 5.651429 4.138516 2.621420 3.086626 2.515794 3.091953 1.773694 0.000000 4.545192 3.699131 8.421616 2.217545 3.407236 3.119561 3.986859 4.182789 4.734530 1.102599 3.254314 5.267451 3.070635 2.217748 4.633612 4.583950 5.272255 6.306292 7.541812 6.314876 7.405161 2.383517 4.005833 3.651001 5.152480 3.908040 5.522521 5.412321 0.000000 4.165354 4.219319 7.393187 2.215767 3.012536 2.746626 2.872156 3.081399 3.514041 1.104505 3.169975 4.237670 3.116878 2.202974 4.485016 4.403037 4.560669 4.962798 6.300569 5.540560 6.363155 3.068473 3.809957 2.227685 4.096917 2.535567 4.071733 4.427828 1.774369 0.000000 6.892399 6.923382 4.791767 4.256749 4.622213 2.854196 2.169879 4.187364 2.744027 5.277693 6.095289 1.116357 3.460793 6.382375 4.816863 2.918923 2.139944 2.181643 2.938804 3.139311 3.545520 4.869341 2.597658 3.070388 4.843507 4.750107 3.088058 2.484242 5.859470 4.992287 0.000000 6.240437 5.633858 6.004009 2.839949 4.280089 2.184917 2.811247 4.582795 4.226178 2.782668 4.984569 3.401833 1.107751 4.342609 5.280061 2.182255 2.869408 4.540063 5.449949 3.794608 5.028845 3.236330 3.081484 2.574786 5.684535 4.503871 4.907530 4.802072 2.614820 2.551758 4.111175 0.000000 6.429169 5.272444 6.981085 2.758481 4.251902 2.188855 3.513408 5.022550 4.726510 3.337569 5.042887 4.032726 1.107738 4.763537 4.802612 2.183901 3.497028 5.477822 6.322953 4.592149 5.953048 2.544861 2.510995 3.784624 6.041576 5.273205 5.642605 4.950867 3.032933 3.656567 4.305696 1.781739 0.000000 2.527860 3.286913 9.512089 3.292164 3.088791 4.483804 4.588059 3.221401 4.453888 2.227712 2.169967 6.117667 5.238374 1.102711 4.511936 6.614145 6.753623 6.667579 8.142770 7.786508 8.463207 3.931724 5.308538 4.114307 3.744793 2.486036 4.899137 5.303482 2.945359 2.363868 6.707550 4.836067 5.558718 0.000000 3.002190 2.440559 10.349194 3.230778 3.369972 4.677398 5.324210 4.211112 5.407063 2.233735 2.168059 6.843642 5.202303 1.101896 4.530435 6.726245 7.245754 7.702614 9.125842 8.363223 9.278837 3.348577 5.383070 5.027022 4.786025 3.833173 6.108465 6.068157 2.397424 2.992064 7.327163 4.893643 5.156247 1.780081 0.000000 4.147054 3.840622 8.689189 2.941521 2.195341 3.079966 3.540487 2.789166 2.878428 4.383435 3.524397 4.437001 4.492203 4.665347 1.103771 5.193489 5.417392 5.488639 6.739279 6.748473 7.420732 3.109979 2.483158 4.430954 2.969268 3.851854 3.832177 2.272673 5.133837 4.845483 4.002493 5.229918 4.696783 5.277224 5.424362 0.000000 2.912965 3.010057 10.094758 3.557254 2.190704 4.304570 4.662297 2.837069 3.685673 4.623293 2.814416 5.828129 5.745643 4.284844 1.104978 6.697939 6.897445 6.680940 8.065644 8.219498 8.832166 3.714892 4.022334 5.297830 2.532998 3.757460 4.462218 3.373606 5.458216 5.192916 5.558225 6.277420 5.895869 4.785627 4.933880 1.785199 0.000000 3.640866 2.481900 9.935664 2.821518 2.196435 3.645915 4.574830 3.525795 4.167643 4.078155 2.835844 5.711079 4.814909 4.067079 1.103002 5.858817 6.434022 6.891320 8.189545 7.805170 8.679930 2.465696 3.254279 5.249678 3.750684 4.362630 5.184583 3.883701 4.622541 4.886897 5.444381 5.457943 4.668579 4.907019 4.508652 1.787976 1.784202 0.000000 8.377405 7.618847 4.886018 4.751254 6.095959 3.510968 3.987837 6.335955 5.474765 5.189115 7.116127 3.528247 2.201058 6.736869 6.661270 1.105250 2.163953 4.696001 4.937112 2.612173 4.088293 4.906064 3.757819 4.159635 7.361534 6.508678 6.069643 5.684896 4.992966 4.992217 3.914174 2.509421 2.545940 7.278899 7.287055 6.239414 7.715625 6.768784 0.000000 7.752546 6.965588 5.419164 4.200005 5.299115 2.812529 3.435252 5.610922 4.652477 5.146308 6.547154 2.934860 2.165403 6.561043 5.503697 1.112317 2.141625 4.365799 4.758878 3.120999 4.389568 4.280789 2.535767 4.068902 6.514558 6.073952 5.372664 4.543559 5.193739 5.142275 2.821688 3.082489 2.461639 7.196882 7.203038 4.894364 6.536541 5.611894 1.778335 0.000000 7.041303 7.804596 4.546036 5.390231 5.360749 4.338175 2.889187 4.229222 2.800255 5.980867 6.635621 2.192021 5.095728 6.809617 5.860934 4.770276 3.490168 1.104759 2.173198 3.922043 3.486992 6.313888 4.502061 3.195335 4.635769 4.456214 2.173336 2.996671 6.771040 5.352531 2.440440 5.307275 6.127439 6.737994 7.879269 5.231374 6.296308 6.770289 5.629406 5.050927 0.000000 7.112333 7.788698 3.800601 5.158167 5.492619 4.137633 2.696368 4.456559 3.275365 5.334847 6.558034 2.174749 4.498705 6.323236 6.374353 4.252416 2.928993 1.109146 2.172660 3.128552 2.821189 6.134476 4.683503 2.394233 5.137699 4.310132 2.807976 3.916955 5.977680 4.486086 3.078474 4.360406 5.604786 6.170916 7.329263 5.947842 6.952908 7.191168 4.905270 4.900991 1.778891 0.000000 9.201453 9.556580 2.964440 6.826307 7.169844 5.412325 4.353612 6.365540 4.835245 7.541840 8.563579 2.869813 5.628238 8.669215 7.477807 4.613948 3.240336 2.186792 1.110311 2.989991 2.143397 7.540382 5.352141 4.758293 6.889363 6.678899 4.544165 4.743252 8.089309 6.957369 2.792758 5.975972 6.571062 8.764231 9.661053 6.650691 8.084515 8.195511 5.181169 4.698033 2.503287 3.094714 0.000000 9.382902 10.037584 2.598621 7.342861 7.644860 6.080507 4.763404 6.601919 5.198315 7.734894 8.871019 3.545788 6.277461 8.777481 8.229788 5.462944 3.948267 2.205383 1.104008 3.442726 2.154872 8.213149 6.308861 4.783609 7.109834 6.642640 4.617682 5.427741 8.316609 6.944540 3.930391 6.325680 7.330824 8.660910 9.789835 7.558739 8.767476 9.046058 5.937435 5.855718 2.537295 2.511921 1.779537 0.000000 9.602916 9.315535 2.628505 6.309753 7.420185 4.916654 4.615543 7.175043 6.009631 6.608552 8.532433 3.544561 4.007317 8.104848 8.079598 2.730859 2.149107 3.953330 3.524546 1.097812 2.190461 6.767491 5.224033 4.601120 8.122933 7.225018 6.204050 6.286362 6.615147 6.056669 4.089657 4.013460 4.723212 8.382696 8.813730 7.528122 9.021261 8.440802 2.361610 3.352281 5.017764 4.117025 3.908417 4.322750 0.000000 0.7941620 0.1512462 0.1412248 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= 248 248 249 249 249 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13608 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 249 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -973.557857202846 -973.719027969609 -0.161170766763 -973.903066228481 -0.184038258873 -970.984522289891 2.918543938590 -973.674651702680 -2.690129412788 -973.986286152299 -0.311634449619 -974.000797952861 -0.014511800562 -974.001642827784 -0.000844874923 -974.001814846646 -0.000172018862 -974.001819708137 -0.000004861491 -974.001732465093 0.000087243043 -974.001737675535 -0.000005210442 -974.001737491008 0.000000184527 -974.001737738987 -0.000000247979 -974.001737748318 -0.000000009331 -974.001737748544 -0.000000000225 -974.001737748679 -0.000000000136 -974.001737748699 -0.000000000020 -974.001737749 18 9.705198047745e+02 -5.934001932663e+03 2.160278294824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 7.46764366e-01 -8.15792950e-02 -5.84804348e-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 9 9 8 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 0.040632967 0.057312809 0.009976777 0.040082279 -0.039576694 -0.034039094 -0.053443133 -0.002703912 0.027160249 -0.008122331 0.000429208 0.001946626 -0.002365167 0.001630725 -0.018109085 0.000818777 -0.000816012 0.005639833 0.001620453 -0.001189176 -0.009263198 0.003161694 0.000457428 0.003178073 -0.002327283 -0.001421836 0.001227562 -0.005702437 -0.007508853 0.005677248 -0.063198687 -0.008139421 0.024255303 -0.000437032 0.000531847 0.011626831 0.006683886 0.001166278 -0.003449994 0.000362065 -0.006119184 0.014082074 0.002065267 -0.000693376 -0.002513557 -0.002737700 -0.001513172 0.003164676 0.021798610 -0.006971242 -0.010320170 0.005918299 0.001318676 -0.005859593 0.002234827 0.003168390 0.006382118 -0.013814365 0.017139611 0.005071862 0.028084838 -0.010455754 -0.018507923 0.002395099 -0.002034564 -0.005198996 -0.001171147 0.001038741 -0.008526206 -0.001657222 -0.001536485 0.008221254 0.004405398 0.003661657 -0.001884026 0.000788554 -0.001703884 0.007882410 -0.003912629 0.005233652 0.002193519 -0.001332490 0.000440736 -0.008323820 -0.001501942 -0.004845137 0.001266419 -0.006785789 0.000819965 0.001791039 0.002932166 0.001411978 -0.009509551 0.000520311 -0.000078023 0.006739256 0.004689097 -0.005828593 -0.002071976 0.002089569 0.005361925 0.001952145 0.006617976 -0.000542264 0.001165825 -0.005796068 0.001891127 -0.002315022 0.003444624 0.005632695 -0.000990736 0.002838021 -0.004424990 -0.001251740 -0.006453856 -0.003044446 0.000897774 0.001844618 0.000247654 -0.008935336 0.004253362 0.005000185 -0.001504803 0.002397245 -0.001172876 0.005961260 -0.001795275 0.001195267 -0.007976040 -0.006385224 0.003626739 0.000548159 -0.003740228 -0.006397401 0.002542574 0.063198687 0.012927153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.024167802034 -974.024394495129 -0.000226693095 -974.024390274350 0.000004220779 -974.024396185955 -0.000005911605 -974.024369309091 0.000026876864 -974.024372925490 -0.000003616400 -974.024371621329 0.000001304162 -974.024373212422 -0.000001591093 -974.024373339003 -0.000000126581 -974.024373340411 -0.000000001408 -974.024373340708 -0.000000000297 -974.024373340756 -0.000000000048 -974.024373340790 -0.000000000034 -974.024373341 13 9.691153209350e+02 -5.878429058819e+03 2.133385656357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.267164 -24.262944 -18.741837 -10.054433 -9.977838 -9.937389 -9.931367 -9.925703 -9.917603 -9.917327 -9.916601 -9.915766 -9.914438 -9.911952 -9.909101 -9.908609 -9.907576 -9.906081 -9.905954 -9.903682 -9.891774 -1.115514 -1.065317 -0.933836 -0.807622 -0.786175 -0.740257 -0.732139 -0.709377 -0.689112 -0.666857 -0.660301 -0.626530 -0.611246 -0.583899 -0.570644 -0.559164 -0.540909 -0.526053 -0.505324 -0.489398 -0.469969 -0.465661 -0.456920 -0.446582 -0.435631 -0.425653 -0.413795 -0.412646 -0.402296 -0.394812 -0.393948 -0.383661 -0.376218 -0.368930 -0.364744 -0.361586 -0.354787 -0.353281 -0.347634 -0.341267 -0.338659 -0.329427 -0.326630 -0.321979 -0.319869 -0.317453 -0.313574 -0.309920 -0.305643 -0.300585 -0.294955 -0.289991 -0.285756 -0.279684 -0.262523 -0.259163 -0.231451 -0.188957 -0.088224 0.011960 0.024530 0.042050 0.056786 0.065629 0.073375 0.078717 0.086573 0.090342 0.095556 0.104591 0.107405 0.110823 0.116371 0.117672 0.125218 0.129907 0.131735 0.134764 0.141528 0.144833 0.146943 0.148856 0.153953 0.160270 0.163949 0.169158 0.171572 0.175628 0.177979 0.182347 0.189104 0.192132 0.200852 0.205802 0.210801 0.214278 0.218940 0.226441 0.228081 0.229865 0.237152 0.241587 0.247458 0.257312 0.259978 0.274299 0.279624 0.284986 0.290167 0.297851 0.305617 0.316233 0.316520 0.321425 0.329401 0.334961 0.339991 0.345461 0.347953 0.354407 0.359248 0.363501 0.377311 0.383389 0.389111 0.396236 0.408312 0.413545 0.420197 0.427024 0.438973 0.442497 0.446311 0.451412 0.463698 0.467722 0.477111 0.484847 0.490890 0.500986 0.511873 0.520656 0.523906 0.526201 0.541772 0.546419 0.553019 0.555772 0.573370 0.595061 0.606877 0.616929 0.635361 0.657131 0.657328 0.664170 0.683808 0.712708 0.746616 0.766972 0.795088 0.812576 0.816415 0.826671 0.839866 0.855728 0.873435 0.876402 0.888043 0.912488 0.921338 0.933664 0.946200 0.950302 0.970576 0.974764 0.988808 0.997023 1.001737 1.011542 1.030333 1.039527 1.053859 1.056684 1.073718 1.080769 1.093923 1.098620 1.110766 1.118313 1.135604 1.143613 1.151063 1.153413 1.175565 1.200993 1.204586 1.224415 1.230619 1.243635 1.248197 1.262539 1.292989 1.304573 1.320518 1.326194 1.390811 1.406585 1.450558 1.476419 1.484467 1.562856 1.626989 1.707300 2.010125 2.075946 22.360085 22.430702 22.514262 22.558212 22.573154 22.584519 22.593962 22.609341 22.636940 22.658760 22.667313 22.667556 22.679812 22.691903 22.707298 22.733230 22.737151 22.743828 41.564136 53.037174 53.037956 37.167039 37.167254 29.117285 15.961488 15.956629 15.955319 15.957492 15.956949 15.957634 15.957206 15.955551 15.957259 15.956086 15.957422 15.957291 15.956934 15.956774 15.956718 15.952788 15.955456 15.955836 3.455191 3.894804 2.622350 1.343174 1.423041 1.465811 1.366352 1.435344 1.462918 1.614699 1.470392 1.770193 1.461858 1.443107 1.370608 1.434309 1.312980 1.951935 1.498281 1.417411 2.025703 1.276793 1.404174 1.211612 1.207797 1.215306 1.327380 1.180623 1.219636 1.333133 1.111534 1.662826 1.300701 1.468946 1.333648 1.548444 1.611341 1.248993 1.642589 1.750002 1.433212 1.807433 2.033557 1.875083 1.912554 2.328862 1.439281 1.513141 1.749840 1.458751 1.363733 1.431589 1.680091 1.516621 1.789522 1.478581 1.447447 2.330014 1.798578 1.623820 2.326732 2.373768 1.209431 1.150350 1.428168 1.363976 1.175409 1.267899 1.428191 1.050054 1.362658 1.200740 1.292954 1.171295 1.312261 1.256883 1.355417 1.370408 1.257344 1.191358 1.292271 1.228971 1.391786 1.290784 1.347764 1.326738 1.311466 1.504689 1.327442 1.164027 1.267858 1.365066 1.348881 1.539742 1.454395 1.514041 1.649364 1.528611 1.604483 1.494552 1.497044 1.583664 1.443751 1.584084 1.349031 1.549467 1.480012 1.476020 1.702021 1.640737 1.819930 1.762511 1.683475 1.909618 1.880699 1.939790 1.677383 1.898889 1.775574 2.153840 1.897184 2.084016 2.090084 1.927417 2.200241 1.834605 2.141358 2.035512 2.275064 2.350632 2.056584 2.295308 1.816109 1.913396 2.087309 2.045178 2.189525 2.300950 1.979184 2.295672 2.047852 2.348396 2.105397 2.324118 2.486872 2.227168 2.089597 2.091814 2.311697 2.224605 2.095925 1.893126 1.930329 1.987536 2.194126 2.181903 2.234939 2.114546 2.178423 2.237121 2.636450 2.722955 2.274837 2.151653 2.329969 2.753054 2.754810 2.774145 2.774453 2.704504 3.051918 3.032065 3.042003 2.941784 3.034710 3.048223 3.120663 2.917519 3.015450 3.118891 3.247175 2.847598 3.024303 3.022393 3.008551 2.809280 3.025711 2.904097 2.988669 2.826688 2.927937 2.794837 2.887649 2.903687 2.875198 2.827231 2.952437 2.892995 2.979730 2.964221 2.767506 2.800267 2.802167 2.867005 2.965596 2.820158 2.880185 2.882844 3.055061 3.009489 3.100105 3.207202 3.455242 4.988539 6.561997 6.348867 57.416706 57.413170 57.414178 57.409213 57.415028 57.412630 57.405764 57.409236 57.406903 57.387490 57.384704 57.382863 57.386077 57.378043 57.395611 57.389384 57.395684 57.399826 105.843136 135.430903 135.432073 9.691153209350D+02 PT5696.100S 2017-04-29T20:47:33.000+02:00 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 F F O 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 -0.150921 -0.165755 -0.206773 -0.217343 0.250422 -0.108150 -0.077017 -0.528869 -0.521852 -0.522113 0.267460 -0.254003 -0.492948 -0.561464 -0.798174 -0.653210 0.556810 -0.482483 -0.554799 -0.614260 0.166220 0.254661 0.231594 0.235104 0.230217 0.224680 0.233073 0.217298 0.238902 0.237662 0.248222 0.237705 0.222094 0.248388 0.244105 0.221927 0.232320 0.240430 0.238882 0.225538 0.227885 0.222859 0.237940 0.245425 0.272312 0.00000 -9.93739 -9.93137 -9.92570 -9.91760 -9.91733 -9.91660 -9.91577 -9.91444 -9.91195 -9.90910 -9.90861 -9.90758 -9.90608 -9.90595 -9.90368 -9.89177 -1.11551 -1.06532 -0.93384 -0.80762 -0.78617 -0.74026 -0.73214 -0.70938 -0.68911 -0.66686 -0.66030 -0.62653 -0.61125 -0.58390 -0.57064 -0.55916 -0.54091 -0.52605 -0.50532 -0.48940 -0.46997 -0.46566 -0.45692 -0.44658 -0.43563 -0.42565 -0.41379 -0.41265 -0.40230 -0.39481 -0.39395 -0.38366 -0.37622 -0.36893 -0.36474 -0.36159 -0.35479 -0.35328 -0.34763 -0.34127 -0.33866 -0.32943 -0.32663 -0.32198 -0.31987 -0.31745 -0.31357 -0.30992 -0.30564 -0.30058 -0.29496 -0.28999 -0.28576 -0.27968 -0.26252 -0.25916 -0.23145 -0.18896 -0.08822 0.01196 0.02453 0.04205 0.05679 0.06563 0.07337 0.07872 0.08657 0.09034 0.09556 0.10459 0.10740 0.11082 0.11637 0.11767 0.12522 0.12991 0.13173 0.13476 0.14153 0.14483 0.14694 0.14886 0.15395 0.16027 0.16395 0.16916 0.17157 0.17563 0.17798 0.18235 0.18910 0.19213 0.20085 0.20580 0.21080 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13100 0.86128 1.02591 0.91473 1.32011 1.19028 1.40377 0.45742 0.39444 0.49352 1.13100 0.86129 1.02472 0.92026 1.26809 1.30359 1.34008 0.43746 0.46182 0.45937 1.13255 0.85914 0.97687 0.86716 1.04739 1.34856 0.96444 0.24336 0.45424 0.33948 1.17434 0.81393 0.71404 0.66005 0.87262 0.87326 0.86255 0.08861 0.10291 0.04661 1.17435 0.81389 0.72219 0.53478 0.84427 0.87114 0.86853 -0.03747 -0.02460 -0.02682 1.17431 0.81399 0.71750 0.61165 0.86040 0.86401 0.89676 -0.01877 0.02047 0.14664 1.17434 0.81398 0.71961 0.58616 0.84738 0.86681 0.89545 0.01520 0.03228 0.12531 1.17427 0.81412 0.71751 0.67600 0.86876 0.88659 0.90729 0.10492 0.15660 0.20155 1.17427 0.81413 0.71905 0.65826 0.86620 0.88920 0.90993 0.08388 0.17117 0.21445 1.17428 0.81420 0.71983 0.64700 0.86634 0.92181 0.87170 0.14840 0.23898 0.11294 1.17485 0.81352 0.78988 0.43825 0.77286 0.67455 0.88420 0.07886 0.03873 0.06212 1.17431 0.81391 0.71736 0.64919 0.86826 0.86140 0.89626 0.07964 0.01151 0.16136 1.17428 0.81416 0.72015 0.66262 0.86059 0.88901 0.91331 0.07287 0.15406 0.21984 1.17424 0.81418 0.72438 0.63635 0.89329 0.91226 0.88073 0.13451 0.21305 0.14217 1.17421 0.81426 0.72218 0.71753 0.92581 0.93382 0.86006 0.21803 0.25789 0.14776 1.17424 0.81413 0.71938 0.70107 0.88539 0.88982 0.90761 0.15615 0.16557 0.22307 1.17452 0.81382 0.76202 0.40317 0.91419 0.89615 0.71581 -0.14331 -0.19785 0.12648 1.17427 0.81420 0.72064 0.64362 0.85897 0.89767 0.90709 0.06225 0.19663 0.19152 1.17425 0.81413 0.72276 0.66290 0.87604 0.88815 0.92104 0.10208 0.16202 0.21796 1.17438 0.81393 0.74490 0.63482 0.90819 0.92043 0.79515 0.13148 0.20976 0.24155 1.17465 0.81390 0.79269 0.35133 0.84004 0.92668 0.69133 0.04711 0.03347 0.15065 0.51651 0.24382 0.51612 0.26096 0.51564 0.26431 0.51292 0.25628 0.51593 0.26572 0.51658 0.25611 0.51428 0.28115 0.51627 0.24779 0.51669 0.25423 0.50967 0.25986 0.51541 0.25309 0.51449 0.26803 0.50998 0.24274 0.50956 0.23986 0.51244 0.27488 0.50920 0.25628 0.50916 0.25262 0.51352 0.24898 0.50817 0.27164 0.51619 0.26231 0.51245 0.27345 0.50697 0.26662 0.50896 0.24606 0.51110 0.23065 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 F F O 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 -0.192474 -0.207691 -0.233198 -0.208938 0.259740 -0.086953 -0.076525 -0.507618 -0.500539 -0.515468 0.272177 -0.233200 -0.480887 -0.525155 -0.771548 -0.636439 0.534991 -0.466879 -0.541332 -0.574581 0.178159 0.239664 0.222916 0.220054 0.230801 0.218354 0.227311 0.204571 0.235940 0.229080 0.230471 0.231505 0.217482 0.247282 0.250581 0.212680 0.234520 0.238211 0.237499 0.220188 0.221505 0.214108 0.226406 0.244977 0.258253 0.00000 7.15413416e-01 -2.34389420e-01 -4.59254220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8184 -0.5958 -1.1673 2.2415 -186.8057 -119.0888 -121.2925 -4.6637 11.3323 -1.4621 -44.4100 23.3069 21.1032 -4.6637 11.3323 -1.4621 166.2134 -12.6763 10.2659 -17.1059 -15.0877 -41.8848 17.6033 -1.4610 1.0166 -9.0800 -10105.3432 -1292.3652 -694.9589 -71.7139 341.0664 0.3742 8.9109 3.9516 14.9299 -1424.0895 -1365.0293 -336.4961 -48.0393 -14.5730 -11.9914 0 -974.0243733 2.548E-9 1.035E-4 -33.0177699,17.3280899,15.68968,-3.467348,8.4253206,-1.0870111 C01 [X(C18H24F2O1)] 0.7154134 -0.2343894 -0.4592542 @ -0.000021980 -0.000026113 0.000011101 -0.000088979 0.000142433 0.000122485 -0.000319290 -0.000014240 0.000213160 0.000037225 0.000105681 0.000045051 -0.000433435 0.000025832 -0.000242014 0.000014010 -0.000026454 0.000044667 0.000026625 0.000022378 -0.000071053 0.000153193 -0.000031285 0.000043674 -0.000062506 0.000034877 0.000035249 0.000072824 0.000045807 0.000048086 0.000521365 -0.000039442 -0.000078940 -0.000090877 0.000012599 0.000137336 0.000022510 0.000005864 -0.000044442 -0.000179664 -0.000271637 0.000244404 0.000103792 -0.000066460 -0.000079786 -0.000037924 -0.000073112 0.000042402 0.000079452 -0.000078501 -0.000027401 0.000015050 0.000012442 -0.000061588 0.000071066 0.000070102 0.000194248 0.000004532 0.000289676 0.000052661 0.000200000 -0.000227440 -0.000340855 0.000014942 -0.000022175 -0.000051725 -0.000000666 0.000020061 -0.000066253 0.000003509 -0.000024884 0.000074511 -0.000013205 0.000013843 0.000001267 -0.000024112 -0.000015684 0.000013111 -0.000022197 0.000002201 0.000004178 -0.000001495 -0.000008107 -0.000048145 0.000010704 -0.000007355 0.000003106 -0.000019652 0.000035609 0.000017274 0.000045269 -0.000004388 -0.000097024 0.000004866 0.000001559 0.000042771 0.000002764 -0.000020505 -0.000006351 -0.000013963 0.000091583 -0.000018195 0.000020981 -0.000010609 -0.000049401 -0.000043433 0.000020232 -0.000008094 -0.000014592 0.000030305 0.000014070 -0.000012715 0.000010104 0.000031618 -0.000026257 0.000017821 -0.000006723 0.000039231 0.000019923 -0.000061873 -0.000000597 0.000016035 -0.000011826 0.000016213 -0.000016141 0.000031088 -0.000015268 -0.000020430 -0.000076747 -0.000010831 0.000033404 -0.000029845 -0.000026485 -0.000075410 0.000010762 270.18880639999986 AuxInfo=1/0/N:15,16,19,13,18,9,10,8,14,20,17,21,12,7,6,4,5,11,1,2,3/E:(19,20)/CRV:10.3,11.3,12.3,21.1/rA:45FFO1CCCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s4;s1s2s5;s7;s6;s10s11;s5;s13;s12s16;s12;s18;s17;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000028191 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24F2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.18880639999986 0 1 AuxInfo=1/0/N:15,16,19,13,18,9,10,8,14,20,17,21,12,7,6,4,5,11,1,2,3/E:(19,20)/CRV:10.3,11.3,12.3,21.1/rA:45FFO1CCCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s4;s1s2s5;s7;s6;s10s11;s5;s13;s12s16;s12;s18;s17;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25716.inp" -scrdir="/scratch/" chk=000028191-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 000028191 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 19 19 16 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 18.9984033 18.9984033 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 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 1 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 (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| 0.000527 0.000103 0.021694 0.003397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.884369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.9037125121 258 600 258 79 79 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.18880639999986 AuxInfo=1/0/N:15,16,19,13,18,9,10,8,14,20,17,21,12,7,6,4,5,11,1,2,3/E:(19,20)/CRV:10.3,11.3,12.3,21.1/rA:45FFO1CCCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s4;s1s2s5;s7;s6;s10s11;s5;s13;s12s16;s12;s18;s17;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281682 0.000000 10.641426 10.857302 0.000000 3.705003 3.012347 7.899009 0.000000 2.489468 2.453701 8.662819 1.567394 0.000000 4.987664 4.498985 6.505224 1.550971 2.610547 0.000000 5.166734 5.344584 5.606954 2.589018 3.057785 1.553605 0.000000 2.841494 3.789548 7.962991 2.557612 1.560091 2.986332 2.570493 0.000000 4.376981 5.030099 6.616591 2.980617 2.583828 2.544297 1.549685 1.544691 0.000000 3.682404 3.258288 8.162221 1.567236 2.483769 2.639651 3.265885 3.103906 3.774239 0.000000 1.441739 1.453890 9.837153 2.389496 1.545589 3.819697 4.315251 2.526928 3.896908 2.452282 0.000000 6.679745 6.811715 4.279380 3.980554 4.511693 2.587290 1.569144 3.962239 2.578037 4.706950 5.854432 0.000000 6.209484 5.445265 6.064464 2.560074 3.974681 1.544483 2.548843 4.414715 3.916853 3.103252 4.920585 3.018836 0.000000 2.475783 2.431747 9.484414 2.500128 2.503146 3.884366 4.343125 3.150344 4.340881 1.561559 1.534733 5.890462 4.610192 0.000000 3.187210 2.779883 9.332520 2.608421 1.542375 3.298825 3.884924 2.558948 3.212655 3.870598 2.563257 5.057257 4.691498 3.855308 0.000000 7.500767 6.854552 4.912710 3.926223 5.152747 2.542760 2.995445 5.342754 4.429728 4.574762 6.290671 2.595980 1.547065 6.072750 5.665750 0.000000 7.645290 7.443780 3.657722 4.447761 5.391669 2.962390 2.567041 5.133693 3.934521 5.017087 6.624943 1.529926 2.551400 6.428815 5.987269 1.517553 0.000000 7.296823 7.839136 3.673355 5.161884 5.451757 3.956688 2.573552 4.498856 3.079773 5.651701 6.703982 1.552283 4.408067 6.681985 6.086050 3.940210 2.549372 0.000000 8.831326 9.280665 2.452176 6.500442 6.909221 5.150408 3.954478 6.024231 4.565297 7.004550 8.197499 2.581837 5.297959 8.136933 7.441770 4.415111 2.914231 1.542644 0.000000 8.858824 8.748542 2.403034 5.741899 6.692635 4.301841 3.753689 6.304085 5.052316 6.132824 7.877553 2.544137 3.709003 7.559606 7.336980 2.512473 1.371963 2.865864 2.546814 0.000000 9.463710 9.657053 1.268911 6.711350 7.433686 5.298396 4.380271 6.761370 5.392890 7.078850 8.651741 3.013412 4.992365 8.387353 8.068312 3.896035 2.511845 2.538510 1.528297 1.477647 0.000000 4.122145 2.766773 8.592306 1.110107 2.174407 2.158186 3.513636 3.495503 3.933914 2.178350 2.720154 4.736087 2.800330 2.942814 2.708776 4.181811 5.009071 6.054529 7.303955 6.317389 7.415763 0.000000 5.354039 4.710041 6.799266 2.157773 2.865003 1.114093 2.160746 3.368688 2.786581 3.556459 4.240224 2.786451 2.154507 4.631086 2.990346 2.729013 3.229688 4.246218 5.320730 4.597243 5.566847 2.400340 0.000000 5.197543 5.541920 5.510348 2.861242 3.436015 2.174719 1.112882 2.821199 2.171808 2.958554 4.385293 2.169999 2.772666 4.055628 4.573660 3.356355 2.853639 2.738285 4.113684 3.810273 4.387130 3.874937 3.075821 0.000000 2.670409 4.054088 8.721780 3.513356 2.186285 3.993092 3.525929 1.105413 2.188075 4.069331 2.885107 4.761770 5.470863 3.791684 2.703592 6.336515 6.056051 5.124566 6.624209 7.199803 7.527664 4.323694 4.196047 3.824794 0.000000 2.839516 4.051362 7.941569 2.866671 2.202469 3.398043 2.840574 1.108189 2.167154 2.815840 2.622498 4.276316 4.606444 2.742138 3.504121 5.612132 5.336416 4.623639 6.162465 6.392169 6.811344 3.891043 4.054966 2.638123 1.770414 0.000000 4.906868 5.910361 6.367397 3.985563 3.521943 3.509177 2.194393 2.162313 1.105456 4.539702 4.665054 2.820674 4.732526 5.010845 4.170778 5.072243 4.274809 2.715350 4.191582 5.175733 5.217471 4.991076 3.803290 2.496351 2.494063 2.453628 0.000000 4.803485 5.264974 6.898366 3.394562 2.880273 2.836584 2.180207 2.192871 1.109583 4.508623 4.343389 2.785077 4.253060 5.054838 2.937727 4.587759 4.164899 3.416634 4.732101 5.321104 5.651430 4.138516 2.621421 3.086626 2.515793 3.091953 1.773694 0.000000 4.545192 3.699130 8.421615 2.217544 3.407236 3.119560 3.986859 4.182788 4.734529 1.102599 3.254314 5.267450 3.070635 2.217748 4.633612 4.583949 5.272254 6.306291 7.541812 6.314875 7.405160 2.383516 4.005832 3.651000 5.152480 3.908039 5.522520 5.412320 0.000000 4.165354 4.219319 7.393186 2.215767 3.012536 2.746625 2.872155 3.081398 3.514041 1.104505 3.169975 4.237669 3.116878 2.202975 4.485016 4.403036 4.560668 4.962798 6.300569 5.540560 6.363155 3.068473 3.809957 2.227684 4.096917 2.535566 4.071733 4.427828 1.774369 0.000000 6.892399 6.923381 4.791768 4.256749 4.622213 2.854195 2.169878 4.187364 2.744026 5.277692 6.095288 1.116358 3.460793 6.382375 4.816862 2.918923 2.139945 2.181643 2.938805 3.139312 3.545521 4.869340 2.597658 3.070388 4.843507 4.750107 3.088058 2.484242 5.859469 4.992286 0.000000 6.240438 5.633858 6.004008 2.839949 4.280089 2.184917 2.811247 4.582795 4.226178 2.782668 4.984569 3.401832 1.107752 4.342610 5.280060 2.182255 2.869407 4.540062 5.449949 3.794607 5.028844 3.236330 3.081484 2.574785 5.684535 4.503870 4.907530 4.802073 2.614820 2.551758 4.111174 0.000000 6.429169 5.272443 6.981085 2.758480 4.251902 2.188856 3.513408 5.022550 4.726510 3.337569 5.042886 4.032726 1.107738 4.763537 4.802611 2.183901 3.497027 5.477822 6.322953 4.592149 5.953048 2.544860 2.510994 3.784623 6.041576 5.273204 5.642604 4.950867 3.032932 3.656567 4.305696 1.781739 0.000000 2.527861 3.286913 9.512089 3.292165 3.088791 4.483805 4.588060 3.221402 4.453889 2.227712 2.169967 6.117667 5.238375 1.102712 4.511936 6.614145 6.753624 6.667580 8.142771 7.786509 8.463208 3.931724 5.308539 4.114307 3.744794 2.486036 4.899137 5.303483 2.945360 2.363868 6.707550 4.836068 5.558718 0.000000 3.002191 2.440560 10.349194 3.230779 3.369972 4.677398 5.324211 4.211113 5.407063 2.233735 2.168059 6.843642 5.202303 1.101896 4.530435 6.726245 7.245754 7.702615 9.125843 8.363224 9.278838 3.348577 5.383071 5.027022 4.786026 3.833173 6.108465 6.068158 2.397425 2.992065 7.327163 4.893643 5.156247 1.780082 0.000000 4.147054 3.840622 8.689189 2.941521 2.195342 3.079966 3.540488 2.789166 2.878429 4.383435 3.524397 4.437001 4.492203 4.665347 1.103771 5.193489 5.417392 5.488639 6.739279 6.748474 7.420733 3.109979 2.483159 4.430954 2.969269 3.851855 3.832177 2.272673 5.133837 4.845484 4.002493 5.229918 4.696782 5.277225 5.424362 0.000000 2.912964 3.010057 10.094757 3.557254 2.190703 4.304569 4.662297 2.837068 3.685672 4.623293 2.814416 5.828129 5.745642 4.284844 1.104978 6.697938 6.897445 6.680940 8.065643 8.219498 8.832166 3.714892 4.022334 5.297830 2.532998 3.757459 4.462218 3.373606 5.458216 5.192916 5.558224 6.277420 5.895869 4.785627 4.933880 1.785199 0.000000 3.640866 2.481900 9.935664 2.821518 2.196435 3.645916 4.574830 3.525795 4.167643 4.078154 2.835844 5.711079 4.814909 4.067079 1.103002 5.858817 6.434022 6.891321 8.189545 7.805171 8.679930 2.465696 3.254280 5.249678 3.750685 4.362629 5.184583 3.883701 4.622540 4.886897 5.444381 5.457943 4.668578 4.907020 4.508652 1.787977 1.784202 0.000000 8.377405 7.618846 4.886018 4.751254 6.095960 3.510968 3.987837 6.335955 5.474765 5.189115 7.116127 3.528247 2.201058 6.736869 6.661270 1.105250 2.163952 4.696001 4.937113 2.612173 4.088293 4.906064 3.757818 4.159635 7.361534 6.508677 6.069642 5.684897 4.992965 4.992217 3.914175 2.509420 2.545940 7.278900 7.287055 6.239414 7.715624 6.768784 0.000000 7.752546 6.965588 5.419164 4.200005 5.299115 2.812529 3.435252 5.610922 4.652477 5.146308 6.547154 2.934860 2.165403 6.561043 5.503697 1.112317 2.141624 4.365799 4.758879 3.120999 4.389568 4.280789 2.535767 4.068902 6.514558 6.073952 5.372664 4.543560 5.193738 5.142275 2.821688 3.082489 2.461639 7.196882 7.203038 4.894364 6.536541 5.611894 1.778336 0.000000 7.041304 7.804596 4.546035 5.390231 5.360749 4.338175 2.889187 4.229222 2.800255 5.980866 6.635621 2.192021 5.095728 6.809617 5.860934 4.770276 3.490168 1.104759 2.173197 3.922043 3.486993 6.313888 4.502061 3.195335 4.635770 4.456214 2.173336 2.996671 6.771039 5.352530 2.440440 5.307274 6.127439 6.737994 7.879269 5.231375 6.296308 6.770289 5.629406 5.050927 0.000000 7.112334 7.788698 3.800600 5.158166 5.492620 4.137632 2.696368 4.456560 3.275365 5.334847 6.558034 2.174749 4.498705 6.323236 6.374353 4.252415 2.928992 1.109146 2.172660 3.128552 2.821189 6.134476 4.683502 2.394233 5.137699 4.310133 2.807976 3.916955 5.977679 4.486085 3.078474 4.360405 5.604786 6.170916 7.329264 5.947843 6.952908 7.191168 4.905269 4.900990 1.778891 0.000000 9.201454 9.556580 2.964440 6.826307 7.169845 5.412325 4.353612 6.365540 4.835246 7.541840 8.563580 2.869813 5.628238 8.669215 7.477807 4.613948 3.240336 2.186792 1.110311 2.989991 2.143397 7.540382 5.352141 4.758294 6.889363 6.678900 4.544165 4.743253 8.089309 6.957369 2.792759 5.975972 6.571062 8.764232 9.661054 6.650692 8.084515 8.195512 5.181169 4.698033 2.503287 3.094713 0.000000 9.382903 10.037584 2.598621 7.342861 7.644860 6.080506 4.763403 6.601919 5.198315 7.734893 8.871018 3.545788 6.277462 8.777481 8.229787 5.462945 3.948267 2.205383 1.104007 3.442726 2.154873 8.213148 6.308861 4.783609 7.109833 6.642640 4.617682 5.427741 8.316608 6.944540 3.930391 6.325680 7.330824 8.660910 9.789836 7.558740 8.767475 9.046058 5.937436 5.855718 2.537294 2.511920 1.779537 0.000000 9.602916 9.315535 2.628504 6.309753 7.420186 4.916654 4.615543 7.175042 6.009631 6.608551 8.532432 3.544561 4.007317 8.104847 8.079597 2.730859 2.149106 3.953329 3.524546 1.097811 2.190460 6.767491 5.224033 4.601119 8.122933 7.225018 6.204050 6.286362 6.615146 6.056668 4.089657 4.013459 4.723213 8.382696 8.813730 7.528122 9.021261 8.440802 2.361611 3.352281 5.017763 4.117024 3.908417 4.322750 0.000000 C18H24F2O 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 0 270.18880639999986 AuxInfo=1/0/N:15,16,19,13,18,9,10,8,14,20,17,21,12,7,6,4,5,11,1,2,3/E:(19,20)/CRV:10.3,11.3,12.3,21.1/rA:45FFO1CCCCCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7s8;s4;s1s2s5;s7;s6;s10s11;s5;s13;s12s16;s12;s18;s17;s3s19s20;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7941620 0.1512462 0.1412248 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= 15225 NPrTT= 76758 LenC2= 13608 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.93D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -973.600577292631 -973.750541269938 -0.149963977308 -973.884835695922 -0.134294425983 -970.904527616955 2.980308078966 -973.696832010097 -2.792304393141 -974.012802553787 -0.315970543690 -974.023258127352 -0.010455573566 -974.024341172240 -0.001083044888 -974.024389680096 -0.000048507856 -974.024393986082 -0.000004305986 -974.024363875177 0.000030110904 -974.024368451344 -0.000004576167 -974.024367271537 0.000001179807 -974.024368778159 -0.000001506623 -974.024368801328 -0.000000023169 -974.024368803363 -0.000000002035 -974.024368803805 -0.000000000441 -974.024368803870 -0.000000000066 -974.024368803870 0.000000000001 -974.024368804 19 9.691153330713e+02 -5.878429094365e+03 2.133385679978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 810000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.57D+02 1.41D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.68D+02 3.44D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.62D-01 5.65D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.64D-04 8.13D-04. 71 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.44D-08 7.05D-06. 4 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.03D-12 6.43D-08. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.46D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.649 3.818 171.465 12.032 0.127 146.836 395.605 10.401 288.700 48.666 6.301 274.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7734.800S 2017-04-29T21:20:07.000+02:00 -24.26716 -24.26294 -18.74184 -10.05443 -9.97784 -9.93739 -9.93137 -9.92570 -9.91760 -9.91733 -9.91660 -9.91577 -9.91444 -9.91195 -9.90910 -9.90861 -9.90758 -9.90608 -9.90595 -9.90368 -9.89177 -1.11551 -1.06532 -0.93384 -0.80762 -0.78617 -0.74026 -0.73214 -0.70938 -0.68911 -0.66686 -0.66030 -0.62653 -0.61125 -0.58390 -0.57064 -0.55916 -0.54091 -0.52605 -0.50532 -0.48940 -0.46997 -0.46566 -0.45692 -0.44658 -0.43563 -0.42565 -0.41379 -0.41265 -0.40230 -0.39481 -0.39395 -0.38366 -0.37622 -0.36893 -0.36474 -0.36159 -0.35479 -0.35328 -0.34763 -0.34127 -0.33866 -0.32943 -0.32663 -0.32198 -0.31987 -0.31745 -0.31357 -0.30992 -0.30564 -0.30058 -0.29496 -0.28999 -0.28576 -0.27968 -0.26252 -0.25916 -0.23145 -0.18896 -0.08823 0.01196 0.02453 0.04205 0.05679 0.06563 0.07338 0.07872 0.08657 0.09034 0.09556 0.10459 0.10741 0.11082 0.11637 0.11767 0.12522 0.12991 0.13174 0.13476 0.14153 0.14483 0.14694 0.14886 0.15395 0.16027 0.16395 0.16916 0.17157 0.17563 0.17798 0.18235 0.18910 0.19213 0.20085 0.20580 0.21080 0.21428 0.21894 0.22644 0.22808 0.22986 0.23715 0.24159 0.24746 0.25731 0.25998 0.27430 0.27962 0.28499 0.29017 0.29785 0.30562 0.31623 0.31652 0.32142 0.32940 0.33496 0.33999 0.34546 0.34795 0.35441 0.35925 0.36350 0.37731 0.38339 0.38911 0.39624 0.40831 0.41354 0.42020 0.42702 0.43897 0.44250 0.44631 0.45141 0.46370 0.46772 0.47711 0.48485 0.49089 0.50099 0.51187 0.52066 0.52390 0.52620 0.54177 0.54642 0.55302 0.55577 0.57337 0.59506 0.60688 0.61693 0.63536 0.65713 0.65733 0.66417 0.68381 0.71271 0.74662 0.76697 0.79509 0.81258 0.81642 0.82667 0.83987 0.85573 0.87344 0.87640 0.88804 0.91249 0.92134 0.93367 0.94620 0.95030 0.97058 0.97476 0.98881 0.99702 1.00174 1.01154 1.03033 1.03953 1.05386 1.05669 1.07372 1.08077 1.09392 1.09862 1.11077 1.11831 1.13560 1.14361 1.15106 1.15341 1.17557 1.20099 1.20459 1.22442 1.23062 1.24364 1.24820 1.26254 1.29299 1.30457 1.32052 1.32619 1.39081 1.40659 1.45056 1.47642 1.48447 1.56286 1.62699 1.70730 2.01012 2.07595 22.36008 22.43070 22.51426 22.55821 22.57315 22.58452 22.59396 22.60934 22.63694 22.65876 22.66731 22.66756 22.67981 22.69190 22.70730 22.73323 22.73715 22.74383 41.56414 53.03717 53.03796 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 F F O 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 -0.192472 -0.207690 -0.233200 -0.208969 0.259816 -0.086917 -0.076564 -0.507648 -0.500538 -0.515479 0.272159 -0.233152 -0.480873 -0.525134 -0.771561 -0.636426 0.534944 -0.466898 -0.541318 -0.574575 0.178158 0.239660 0.222904 0.220064 0.230804 0.218359 0.227313 0.204569 0.235938 0.229084 0.230468 0.231496 0.217475 0.247277 0.250577 0.212678 0.234520 0.238212 0.237498 0.220186 0.221508 0.214112 0.226403 0.244975 0.258255 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 F F O C C C C C C C C C C C C C C C C C C -0.192472 -0.207690 -0.233200 0.030691 0.259816 0.135987 0.143500 -0.058485 -0.068655 -0.050457 0.272159 -0.002683 -0.031901 -0.027279 -0.086150 -0.178742 0.534944 -0.031278 -0.069941 -0.316320 0.178158 0.00000 7.12529783e-01 2.32468308e-01 4.64605154e-01 2.44648658e+02 3.81783908e+00 1.71465236e+02 1.20316227e+01 1.26960629e-01 1.46836470e+02 -19.2812 -12.1442 -0.0006 -0.0005 0.0005 4.7395 30.7332 50.1789 69.0378 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5148 50.1734 69.0243 88.7511 121.7316 149.9401 154.9370 163.1596 175.1245 200.3620 212.9660 230.2165 258.7970 267.1417 300.7357 319.0641 338.2058 355.2393 370.9433 383.7406 406.0637 417.9424 452.6575 464.1849 469.4313 485.2389 512.6570 533.0020 545.5109 583.5911 588.7501 619.6428 642.2291 685.4287 713.1885 756.2465 776.0089 799.2687 815.4704 820.3127 845.4005 860.0888 867.7977 898.6701 913.2294 923.4539 949.8743 966.4599 971.9144 996.7021 1004.4791 1014.2435 1020.7569 1026.2899 1035.1199 1058.0569 1063.7013 1075.9215 1086.7756 1096.9556 1111.6437 1126.9897 1133.2789 1140.8618 1154.5625 1161.8911 1174.4783 1186.1726 1203.5819 1208.2618 1217.3057 1228.1789 1235.0329 1255.6712 1261.5413 1267.8250 1273.1877 1284.8071 1289.4833 1294.0968 1299.2230 1303.6325 1315.0980 1321.5385 1328.8512 1337.4918 1340.6131 1345.6923 1350.9267 1354.1328 1356.6023 1367.6261 1392.6017 1443.4368 1453.7931 1460.2554 1460.7838 1466.6908 1468.6444 1469.9462 1476.5664 1482.5481 1486.3658 1588.8382 1628.9914 2900.6649 2923.4348 2944.6862 2946.3369 2971.2206 2971.8117 2973.5848 2976.1666 2978.9874 2985.0198 2990.8294 3013.5124 3034.0044 3037.9525 3039.9969 3043.2934 3049.0433 3050.9793 3066.9345 3071.4342 3081.0594 3095.0740 3104.3019 3122.6337 6.6409 3.6939 6.4087 3.0667 3.5431 2.5246 1.3570 3.0629 2.2821 4.5245 2.8107 3.3407 2.4726 3.2102 2.5961 4.0855 2.7550 4.1018 3.0156 3.8717 3.3904 3.2262 3.4363 4.0529 3.5663 3.2324 3.1462 2.5827 3.1755 3.4495 5.4122 4.0559 3.5229 2.5864 3.1540 2.2520 1.7013 2.3879 2.4160 2.1320 2.0012 2.3410 2.3132 1.4101 1.9273 2.2249 1.6414 2.3351 2.1861 2.0762 2.2793 2.3849 2.3954 2.1317 2.2115 2.0251 2.6707 2.2749 1.8889 2.3399 2.5066 1.5034 2.0523 1.8715 2.1599 1.7520 2.0066 1.6984 1.6252 1.3766 1.5400 1.4905 1.4609 1.8067 1.4435 1.6482 1.5489 1.3578 1.3625 1.4314 1.3201 1.5098 1.4725 1.4792 1.5127 1.4393 1.4867 1.4974 2.3277 1.5252 1.4736 1.4550 1.2065 1.0822 1.0892 1.0754 1.0762 1.0879 1.0883 1.0769 1.0637 1.0689 1.0819 9.9657 7.7612 1.0792 1.0802 1.0743 1.0751 1.0696 1.0737 1.0726 1.0600 1.0615 1.0619 1.0374 1.0615 1.0987 1.0966 1.0626 1.0967 1.0989 1.0981 1.0952 1.1027 1.0991 1.0994 1.1037 1.0914 0.0036 0.0055 0.0180 0.0142 0.0309 0.0334 0.0192 0.0480 0.0412 0.1070 0.0751 0.1043 0.0976 0.1350 0.1383 0.2450 0.1857 0.3050 0.2445 0.3359 0.3294 0.3320 0.4148 0.5145 0.4630 0.4484 0.4872 0.4323 0.5568 0.6922 1.1053 0.9175 0.8561 0.7159 0.9452 0.7588 0.6036 0.8988 0.9466 0.8453 0.8427 1.0203 1.0264 0.6710 0.9470 1.1178 0.8725 1.2851 1.2167 1.2152 1.3550 1.4454 1.4705 1.3229 1.3961 1.3357 1.7804 1.5516 1.3145 1.6589 1.8250 1.1251 1.5530 1.4351 1.6964 1.3935 1.6308 1.4079 1.3871 1.1841 1.3445 1.3247 1.3129 1.6783 1.3535 1.5609 1.4793 1.3206 1.3348 1.4124 1.3128 1.5117 1.5005 1.5221 1.5739 1.5170 1.5742 1.5977 2.5029 1.6478 1.5978 1.6034 1.3786 1.3285 1.3563 1.3510 1.3531 1.3788 1.3831 1.3709 1.3664 1.3842 1.4083 14.8224 12.1344 5.3499 5.4392 5.4883 5.4986 5.5633 5.5870 5.5880 5.5319 5.5502 5.5748 5.4675 5.6798 5.9588 5.9631 5.7857 5.9846 6.0193 6.0225 6.0693 6.1292 6.1474 6.2050 6.2668 6.2703 4.4264 1.7833 2.2014 0.0849 0.7844 0.9133 0.3750 0.5604 2.1394 0.1332 0.9278 0.6025 0.2864 2.6322 3.8974 0.6703 2.8639 6.9516 0.7731 0.8635 2.3650 0.6480 6.7962 0.5668 4.7499 2.1026 1.1772 0.3053 2.3449 3.8484 3.1247 0.4868 2.7089 2.9014 7.2358 8.1093 7.2041 1.7073 0.4939 4.9833 23.1178 18.7851 4.2940 21.5112 11.6184 32.5434 5.9241 2.0037 19.3631 9.0633 4.9072 26.8189 1.4478 36.3138 12.2943 18.1787 9.7949 25.9499 2.7290 18.9358 13.1067 8.8788 5.9017 7.5819 18.8648 8.3284 6.6490 13.6687 2.6566 25.3738 24.6451 4.6599 1.9108 11.8470 7.6130 47.0322 8.0917 5.1813 1.7805 6.7689 0.4224 18.3807 4.7709 7.2115 5.4214 0.3279 6.4886 2.6039 10.5652 3.2089 0.7119 3.2846 18.1829 14.2169 15.3685 1.1960 11.1172 16.4170 7.2722 3.5124 2.9146 14.8147 20.7706 166.6121 188.2348 8.1672 6.2003 2.8807 39.1592 31.0492 5.3538 22.8219 41.8424 47.8167 22.5237 24.2267 24.6566 35.4319 34.6549 16.2107 34.1604 68.4006 18.9958 20.2784 14.7433 28.9015 16.9881 19.1702 9.7402 9 9 8 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 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