Gaussian 09 GINC-KIMIK2153 CBGUSER 000001079 EM64L-G09RevD.01 16-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 376.26269999999977 1 1 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32416.inp" -scrdir="/scratch/" chk=000001079.chk nprocshared=12 mem=21GB #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 000001079 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 32 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 24 24 27 17 18 22 13 16 14 36 15 37 26 50 26 16 19 20 20 23 19 27 24 45 46 25 27 25 48 49 14 17 28 15 29 16 30 31 32 33 21 34 35 23 38 24 39 40 41 42 43 25 26 44 47 1.8164 1.8072 1.8071 1.4369 1.4391 1.4221 0.9722 1.4255 0.9726 1.3578 0.9809 1.223 1.4642 1.3659 1.3698 1.3168 1.3723 1.3415 1.3509 1.4636 1.0199 1.0196 1.3548 1.355 1.4055 1.011 1.0109 1.524 1.5177 1.0983 1.5173 1.0948 1.5317 1.0954 1.0966 1.0955 1.094 1.5263 1.0911 1.0931 1.3858 1.0815 1.5328 1.099 1.0945 1.0938 1.0923 1.0929 1.3913 1.5142 1.0956 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 13 14 15 26 16 16 19 20 19 24 24 45 25 25 25 48 2 2 2 14 14 17 3 3 3 13 13 15 4 4 4 14 14 16 2 2 2 7 7 15 1 1 1 13 13 32 1 1 1 21 21 34 7 7 9 7 7 8 18 18 18 24 24 39 1 1 1 41 41 42 8 8 19 10 10 10 21 21 26 11 11 12 5 5 6 9 9 11 1 1 1 2 3 4 5 7 7 7 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 18 22 22 16 36 37 50 19 20 20 23 27 45 46 46 27 48 49 49 14 17 28 17 28 28 13 15 29 15 29 29 14 16 30 16 30 30 7 15 31 15 31 31 13 32 33 32 33 33 21 34 35 34 35 35 9 23 23 8 38 38 24 39 40 39 40 40 41 42 43 42 43 43 19 25 25 21 26 44 26 44 44 12 23 23 6 24 24 11 47 47 96.283 96.2909 96.6045 108.1674 107.6014 107.3444 111.9619 126.864 126.0417 107.0943 104.8472 110.4585 109.9177 109.447 105.743 117.5163 120.3514 119.2262 120.4224 105.6226 109.3033 106.3801 115.4622 109.3796 110.2245 110.5949 109.5214 108.6424 102.6022 112.0611 113.3174 110.0035 109.4034 107.5865 104.1239 112.6011 113.0875 109.5045 107.8064 107.2847 113.5219 106.3773 112.1659 111.5436 107.2528 108.6604 109.2208 112.1261 107.8533 110.578 107.1265 110.8703 109.7184 109.2703 109.2426 127.5859 105.1774 127.2367 112.1505 122.3358 125.5136 112.4664 109.0336 111.2703 110.0398 107.1495 106.7144 108.3788 109.7103 111.6383 107.6281 108.8604 110.5112 110.7306 132.3907 116.8787 109.722 106.7093 108.3476 111.2002 111.2903 109.4254 120.2059 119.084 120.71 123.4874 110.6041 125.895 128.8258 115.6165 115.5577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 22 22 22 17 17 17 22 22 22 17 17 17 18 18 18 16 16 16 13 13 13 36 36 36 37 37 37 50 50 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 20 20 27 27 19 19 45 45 45 46 46 46 27 27 25 25 48 48 49 49 2 2 2 17 17 17 28 28 28 2 2 2 14 14 14 28 28 28 3 3 3 13 13 13 29 29 29 4 4 4 14 14 14 30 30 30 1 1 1 34 34 34 35 35 35 7 7 9 9 18 18 18 39 39 39 40 40 40 8 8 19 19 10 10 21 21 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 13 13 13 16 16 16 14 14 14 15 15 15 26 26 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 19 19 27 27 24 24 24 24 24 24 25 25 27 27 25 25 25 25 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 32 33 13 32 33 21 34 35 21 34 35 41 42 43 41 42 43 14 17 28 7 15 31 13 15 29 14 16 30 6 24 2 15 31 2 15 31 9 23 9 23 8 38 8 38 7 38 19 25 7 23 11 47 21 26 44 21 26 44 12 23 9 47 11 23 11 23 3 15 29 3 15 29 3 15 29 1 32 33 1 32 33 1 32 33 4 16 30 4 16 30 4 16 30 2 7 31 2 7 31 2 7 31 24 39 40 24 39 40 24 39 40 8 25 8 25 10 26 44 10 26 44 10 26 44 11 12 11 12 5 6 5 6 5 6 -82.614 157.8336 41.4922 -179.9997 60.4479 -55.8935 -155.4289 85.046 -34.0689 -58.3219 -177.8469 63.0382 -63.537 179.2046 56.3483 -160.637 82.1046 -40.7517 28.9316 153.7476 -87.2567 -135.2131 -11.2632 109.7315 75.9361 -171.6981 -47.4465 177.574 63.7739 -59.4406 -0.7441 -179.479 33.8076 -86.7226 149.4425 -146.2305 93.2393 -30.5956 0.018 -179.978 -179.9498 0.0542 179.9771 -0.1007 -0.0548 179.8674 0.0299 -179.8893 0.006 179.972 179.9972 -0.0077 0.0117 179.9112 -55.2115 65.3666 -176.8977 60.509 -178.9129 -61.1772 179.9283 -0.0148 -0.0008 -179.9004 -179.9407 0.0014 -0.0043 179.9378 82.0188 -34.7118 -156.5985 -38.8669 -155.5975 82.5157 -163.8533 79.4161 -42.4707 60.9314 179.3123 -61.1994 179.8011 -61.818 57.6703 -55.6508 62.7301 -177.7816 152.3417 -90.5181 32.3526 -90.1622 26.9781 149.8488 30.866 148.0062 -89.123 106.7731 -131.7428 -11.1201 -10.7827 110.7015 -128.6759 -133.3343 -11.8502 108.7725 -179.5475 -57.2088 60.2281 -61.5971 60.7416 178.1785 58.1508 -179.5106 -62.0737 -0.0384 179.9898 179.9656 -0.0062 178.8809 61.0637 -61.2125 57.1125 -60.7048 177.0191 -58.5418 -176.359 61.3648 -179.9465 0.1107 0.0178 -179.9249 145.8518 -32.8457 -94.5215 86.7811 28.828 -149.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 300 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 19463 LenP2D= 59261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.41D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00222 0.00239 0.00264 0.00336 0.00369 0.00478 0.00560 0.00656 0.00666 0.00843 0.01057 0.01411 0.01621 0.01622 0.01748 0.01894 0.02043 0.02215 0.02223 0.02257 0.02277 0.02349 0.02389 0.02556 0.02934 0.03346 0.03589 0.03704 0.03823 0.04162 0.04360 0.04441 0.04561 0.04774 0.04863 0.05017 0.05072 0.05295 0.05522 0.05815 0.05904 0.06089 0.06198 0.06309 0.06438 0.07155 0.07421 0.07739 0.07961 0.07982 0.08239 0.08483 0.09217 0.09425 0.11208 0.11966 0.12201 0.12571 0.12669 0.13812 0.14136 0.15670 0.15899 0.15992 0.15998 0.16001 0.16005 0.16015 0.16027 0.16055 0.16094 0.16217 0.16471 0.16722 0.17160 0.19112 0.19949 0.20582 0.21159 0.22534 0.23182 0.23501 0.23657 0.23797 0.24558 0.24955 0.25002 0.25063 0.25388 0.25528 0.25819 0.26900 0.27615 0.28598 0.29112 0.29557 0.30759 0.30972 0.32708 0.33672 0.33869 0.33918 0.34101 0.34139 0.34206 0.34230 0.34330 0.34381 0.34416 0.34437 0.34506 0.34602 0.35144 0.35383 0.35557 0.35793 0.36091 0.36688 0.37305 0.39300 0.40631 0.41375 0.42459 0.44177 0.44381 0.45196 0.45553 0.45806 0.45814 0.47286 0.49620 0.50324 0.51224 0.51561 0.52599 0.52799 0.52909 0.53198 0.54312 0.56197 0.60285 0.70985 0.93655 RFO step: Lambda=-2.12320913D-07. 1 2 3 0.00160310 0.00000242 0.00000000 0.00000171 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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-0.02161 0.00969 -3.12910 -1.41778 0.70468 2.79934 2.55405 -1.60666 0.48799 3.13205 -0.00799 0.00482 -3.13955 -3.13951 0.00048 0.00432 -3.13888 1.68037 -0.40543 -2.43874 -0.38427 -2.47006 1.77982 -2.59417 1.60322 -0.43008 1.14433 -3.11342 -0.90021 -3.08745 -1.06201 1.15119 -0.91445 1.11099 -2.95898 2.78500 -1.47656 0.64402 -1.46906 0.55257 2.67314 0.59335 2.61498 -1.54763 1.43360 -2.68578 -0.59428 -0.51436 1.64944 -2.54224 -2.63910 -0.47530 1.61620 -2.99895 -0.86845 1.24745 -0.98858 1.14192 -3.02536 1.22715 -2.92553 -0.80963 0.00490 3.13748 -3.11330 0.01928 -2.86384 1.26825 -0.78628 1.25342 -0.89767 -2.95221 -0.75055 -2.90164 1.32701 3.12769 -0.01231 -0.00295 3.14023 2.73526 -0.42562 -1.42663 1.69568 0.62893 -2.53196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.006957 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.313901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 24 24 27 17 18 22 13 16 14 36 15 37 26 50 26 16 19 20 20 23 19 27 24 45 46 25 27 25 48 49 14 17 28 15 29 16 30 31 32 33 21 34 35 23 38 24 39 40 41 42 43 25 26 44 47 1.9218 1.9388 1.8905 1.498 1.4497 1.4586 0.9894 1.4593 0.9895 1.4025 0.997 1.2466 1.4856 1.4112 1.414 1.3383 1.403 1.3717 1.3725 1.4582 1.0255 1.0225 1.3774 1.3592 1.3606 1.0191 1.0192 1.5526 1.5242 1.1047 1.5509 1.1053 1.5624 1.1069 1.1059 1.1018 1.1074 1.5302 1.1001 1.1037 1.4258 1.089 1.5759 1.1082 1.1033 1.0994 1.0982 1.0997 1.4281 1.5435 1.1045 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 17 17 18 13 14 15 26 16 16 19 20 19 24 24 45 25 25 25 48 2 2 2 14 14 17 3 3 3 13 13 15 4 4 4 14 14 16 2 2 2 7 7 15 1 1 1 13 13 32 1 1 1 21 21 34 7 7 9 7 7 8 18 18 18 24 24 39 1 1 1 41 41 42 8 8 19 10 10 10 21 21 26 11 11 12 5 5 6 9 9 11 1 1 1 2 3 4 5 7 7 7 8 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 18 22 22 16 36 37 50 19 20 20 23 27 45 46 46 27 48 49 49 14 17 28 17 28 28 13 15 29 15 29 29 14 16 30 16 30 30 7 15 31 15 31 31 13 32 33 32 33 33 21 34 35 34 35 35 9 23 23 8 38 38 24 39 40 39 40 40 41 42 43 42 43 43 19 25 25 21 26 44 26 44 44 12 23 23 6 24 24 11 47 47 103.1823 98.1017 101.9826 110.3077 110.4563 111.5785 110.0554 132.9407 120.9136 106.1123 103.9483 112.3318 114.1901 115.1876 112.5006 117.9979 120.1194 119.256 120.6243 106.7819 108.0426 106.7088 112.3621 109.3448 113.2314 108.2315 112.8344 112.3748 102.6738 111.3415 108.9914 104.4359 110.3906 112.835 104.1722 112.3989 112.0248 112.5513 105.6627 107.7083 113.7801 106.6213 110.4107 110.4212 104.4455 106.5404 112.1689 109.7449 113.241 110.3605 102.7498 104.5684 114.2446 114.8175 108.9918 131.1746 104.4578 124.3509 113.5559 121.8438 124.5971 112.2202 111.956 111.7221 108.323 104.2646 107.969 106.6735 107.6782 109.1301 110.2158 111.3528 111.5929 111.9218 130.2035 117.8722 109.3243 112.1768 109.3503 109.456 108.2699 108.1798 119.1615 118.5899 122.2486 122.8722 111.8139 125.304 128.8453 115.9765 115.1782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 18 18 18 22 22 22 17 17 17 22 22 22 17 17 17 18 18 18 16 16 16 13 13 13 36 36 36 37 37 37 50 50 19 19 19 20 20 20 16 16 20 20 16 16 19 19 23 23 20 20 27 27 19 19 45 45 45 46 46 46 27 27 25 25 48 48 49 49 2 2 2 17 17 17 28 28 28 2 2 2 14 14 14 28 28 28 3 3 3 13 13 13 29 29 29 4 4 4 14 14 14 30 30 30 1 1 1 34 34 34 35 35 35 7 7 9 9 18 18 18 39 39 39 40 40 40 8 8 19 19 10 10 21 21 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 13 13 13 16 16 16 14 14 14 15 15 15 26 26 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 23 23 19 19 27 27 24 24 24 24 24 24 25 25 27 27 25 25 25 25 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 13 32 33 13 32 33 21 34 35 21 34 35 41 42 43 41 42 43 14 17 28 7 15 31 13 15 29 14 16 30 6 24 2 15 31 2 15 31 9 23 9 23 8 38 8 38 7 38 19 25 7 23 11 47 21 26 44 21 26 44 12 23 9 47 11 23 11 23 3 15 29 3 15 29 3 15 29 1 32 33 1 32 33 1 32 33 4 16 30 4 16 30 4 16 30 2 7 31 2 7 31 2 7 31 24 39 40 24 39 40 24 39 40 8 25 8 25 10 26 44 10 26 44 10 26 44 11 12 11 12 5 6 5 6 5 -76.8009 162.4221 42.3179 178.7971 58.0201 -62.0841 -156.9898 80.7988 -33.0016 -55.5885 -177.7999 68.3997 -66.9255 174.7762 53.4854 -172.3335 69.3681 -51.9226 5.31 126.3856 -111.5471 -109.7411 15.0011 133.0184 167.5709 -79.516 44.2072 -169.2738 79.2935 -46.9074 2.2222 -178.8677 24.3196 -95.8411 142.2034 -158.0986 81.7406 -40.2149 -4.1648 177.3084 177.9946 -0.5321 -177.4911 3.127 0.6665 -178.7154 -0.479 178.8831 0.1125 -179.2998 -179.5372 -1.2653 0.5947 -179.3235 -81.4219 40.1862 160.2024 146.1337 -92.2582 27.758 179.4719 -0.4555 0.248 -179.8332 -179.9074 0.0172 0.2483 -179.8271 96.2985 -23.23 -139.7156 -21.9875 -141.516 101.9983 -148.6052 91.8663 -24.6194 65.5155 -178.4354 -51.6394 -176.9448 -60.8957 65.9003 -52.4462 63.6029 -169.6011 159.495 -84.6511 36.8435 -84.2333 31.6205 153.1152 33.9232 149.7771 -88.7283 82.1985 -153.8285 -33.9945 -29.4047 94.5683 -145.5977 -151.1475 -27.1745 92.6595 -171.7119 -49.6503 71.592 -56.5419 65.5196 -173.238 70.4346 -167.5039 -46.2615 0.2765 179.7688 -178.3803 1.1119 -164.0858 72.6773 -45.0383 71.8072 -51.4297 -169.1453 -42.9967 -166.2336 76.0509 179.2204 -0.7046 -0.1628 179.9121 156.833 -24.2887 -81.6343 97.244 36.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.26269999999977 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088844 0.000000 4.569659 2.998199 0.000000 5.711261 3.275413 3.594847 0.000000 4.875752 4.162546 6.300777 7.143965 0.000000 5.350019 5.481903 8.030135 8.417732 2.274161 0.000000 5.324961 2.371073 3.552333 3.566501 4.259558 6.090333 0.000000 7.292142 4.525757 5.354765 5.394365 4.735476 6.690252 2.229387 0.000000 4.593344 2.816750 2.950550 5.082337 3.814423 5.910849 2.429044 3.567815 0.000000 5.190922 6.427275 8.309950 9.676315 3.514316 2.765206 7.399702 8.178695 6.279685 0.000000 6.705397 5.151663 5.026475 7.191134 4.367945 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9.036490 5.602261 5.212881 5.146036 4.730023 3.398004 2.774510 6.091062 6.409837 3.296581 1.089045 7.703920 8.422115 3.219422 7.683055 4.597188 7.540857 5.528745 5.805437 5.545343 3.058547 2.531291 6.943718 5.701554 5.857726 5.836570 5.272892 3.836614 0.000000 2.966640 5.000762 7.194960 7.820514 3.494250 3.151697 6.640438 8.311281 5.534365 2.808806 7.187750 9.042866 5.373949 6.875878 7.371257 6.309899 4.739516 2.199513 6.357883 7.826536 1.108204 3.468981 7.479098 2.193126 7.843653 2.694738 6.072092 5.434887 7.529988 8.284427 6.580847 5.388038 4.915452 2.636404 3.141374 8.179179 8.461595 8.429979 0.000000 3.163250 5.193645 6.818106 8.199363 4.150596 4.216990 6.335224 7.716457 4.654449 2.512978 5.885089 7.890695 5.536411 6.865619 7.446188 6.370086 4.577083 2.192854 5.686322 7.495087 1.103302 2.896827 6.670003 2.134884 6.742504 3.444259 4.833191 5.918500 7.647221 8.203405 6.838860 5.207770 4.380474 3.132473 2.530440 7.771483 8.869897 8.281566 1.788797 0.000000 2.444471 5.254745 5.243195 7.407933 6.973638 7.473727 6.820918 8.626280 5.075397 6.453578 6.774985 9.035172 4.461138 5.463367 6.742982 6.486822 3.048437 3.933091 6.285674 8.209548 4.316838 1.099414 7.543472 5.848763 7.739201 6.742992 5.457969 4.693417 5.802123 7.483037 7.321568 2.687345 3.355369 4.744834 4.096249 5.999043 8.338735 8.970172 4.389630 3.969574 0.000000 2.457852 5.493506 6.302026 8.108004 5.976583 6.083832 7.042020 8.736982 5.217564 4.816499 6.749286 9.002351 5.155267 6.414165 7.439820 6.813016 3.860584 3.192456 6.440272 8.386843 2.955619 1.098205 7.629192 4.441257 7.746218 5.451405 5.488280 5.383479 6.931835 8.239032 7.494595 3.970360 3.996109 4.140216 3.566015 7.174967 8.956116 9.168200 2.956119 2.438296 1.802555 0.000000 2.479114 4.770655 4.950421 7.355740 6.080206 6.782932 5.851185 7.372707 3.732277 5.352231 5.151536 7.453491 4.407187 5.389508 6.432467 5.873983 2.950616 3.047366 5.052971 7.160036 3.416522 1.099699 6.175418 4.739865 6.197635 5.871679 3.873662 4.975725 6.038410 7.063401 6.720449 3.115902 2.662720 4.054025 2.834007 5.778634 8.196206 8.038853 3.924797 2.877640 1.816173 1.817767 0.000000 4.575812 4.994783 7.197110 7.969538 2.528645 3.269373 5.462951 6.389837 4.435273 2.100855 5.318464 6.723242 5.961265 7.142316 7.190774 5.774052 5.516829 2.694699 4.943613 6.274106 2.189713 5.018802 5.592524 1.104490 5.759793 2.160090 4.655509 6.457805 8.097162 7.827564 5.945578 6.462836 5.113636 2.975749 2.674356 8.131076 8.394954 6.976785 3.086999 2.552751 6.108859 4.870668 4.756387 0.000000 5.671593 7.160765 9.469920 10.081838 3.998211 2.558575 8.215931 9.344568 7.071695 1.025521 8.004026 9.572148 7.863739 9.280606 9.538028 8.226358 7.258222 4.340289 7.773651 9.128905 2.903693 5.789312 8.534798 2.098481 8.632479 2.632836 7.239235 8.053753 10.069483 10.338237 8.331846 7.994956 7.151245 4.677616 4.886561 10.447340 10.577010 9.750744 2.838182 3.045680 6.790949 5.085801 5.916237 2.972015 0.000000 6.171423 7.214317 9.337962 10.201973 4.087432 3.396696 7.759249 8.503387 6.524937 1.022491 6.986065 8.363514 8.064318 9.329006 9.471838 8.071878 7.444904 4.548528 7.149085 8.510615 3.344323 6.184374 7.665905 2.107360 7.578441 3.022200 6.461056 8.462990 10.239384 10.129687 8.205831 8.264132 7.089426 4.948696 4.720580 10.277076 10.638945 9.207250 3.804784 3.293103 7.258301 5.652130 6.003355 2.310877 1.702866 0.000000 4.682570 4.997682 4.654495 7.443144 6.379259 7.711520 4.593334 5.181976 2.097874 6.054002 2.077185 4.436506 5.159142 5.562211 6.125563 5.405368 4.172101 4.176811 3.273017 5.499977 4.808785 4.192772 3.794655 5.354128 3.314252 6.539169 1.095568 6.151071 6.509945 6.326741 6.280428 4.680330 3.119081 4.939102 3.166548 5.300432 8.068212 6.561815 5.794188 4.372451 4.816975 4.808584 3.152747 4.696511 6.961892 6.252263 0.000000 8.816929 7.024267 6.806553 8.280100 8.116647 10.092975 4.771086 2.767224 4.839383 9.184269 3.288247 1.019143 7.832400 7.529221 6.982003 6.251410 7.851937 7.745529 4.061471 4.101414 8.587467 9.141600 2.654148 8.319424 2.069200 8.900116 4.410982 8.861074 8.529898 6.498951 6.616034 8.596779 6.876627 7.824990 6.722634 6.999169 8.312286 4.852007 9.647424 8.615340 9.797843 9.783918 8.264056 7.262203 10.164165 8.956996 5.337561 0.000000 8.709026 7.534549 7.101462 9.190947 8.445473 10.178664 5.592722 4.077567 4.794948 8.784117 2.549253 1.019159 8.191968 8.028036 7.800048 7.050529 7.875144 7.681338 4.504766 5.313750 8.333080 8.666785 3.356350 8.125001 2.060421 8.981491 3.899284 9.266767 9.042005 7.428477 7.584462 8.531016 6.803442 8.001675 6.604248 7.345309 9.386797 6.229336 9.431386 8.136365 9.317231 9.240297 7.677710 7.074467 9.802256 8.508931 4.554920 1.770748 0.000000 5.441077 4.735361 7.862489 6.934257 0.997030 2.423811 5.676712 6.947471 6.106521 4.429515 7.644061 8.537925 5.972391 7.170360 6.756317 5.347596 6.326376 3.932059 6.029469 6.288017 4.023537 6.811078 6.787469 3.314671 7.580114 1.979929 6.944106 6.018020 7.935334 7.550112 4.899379 7.339267 6.383478 3.115953 4.440580 8.764889 7.100004 6.467757 4.163031 5.048156 7.723574 6.767693 6.959286 3.484040 4.579607 4.805756 7.317117 8.728322 9.196482 0.000000 0.1937414 0.1287792 0.1061881 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= 307 308 308 308 308 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 19118 LenP2D= 57671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.63D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 306 307 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1685.51139485316 -1684.64227091050 0.869123942663 -1685.68165024812 -1.039379337622 -1686.05134597586 -0.369695727743 -1686.03988521034 0.011460765529 -1686.07194077364 -0.032055563308 -1686.07961377581 -0.007673002162 -1686.08021445476 -0.000600678953 -1686.08031661915 -0.000102164397 -1686.08032225546 -0.000005636304 -1686.08059342909 -0.000271173627 -1686.08059042383 0.000003005253 -1686.08059519991 -0.000004776076 -1686.08059537130 -0.000000171392 -1686.08059553428 -0.000000162978 -1686.08059554348 -0.000000009202 -1686.08059554421 -0.000000000733 -1686.08059554432 -0.000000000104 -1686.08059554435 -0.000000000036 -1686.08059554 19 1.681525120353e+03 -9.829796675928e+03 3.513290395180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540885. IVT= 339410 IEndB= 339410 NGot= 2818572288 MDV= 1432195304 LenX= 1432195304 LenY= 1432089887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08051048e+00 -4.43309028e+00 1.08332095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 8 8 8 8 8 7 7 7 7 7 7 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 -0.002334359 -0.012701748 -0.013030525 -0.012994375 0.015435918 -0.008576625 0.014374046 0.018363890 0.010843117 -0.006756089 -0.027499695 -0.004529711 0.025216607 0.000171367 0.014698454 -0.017956753 -0.001076585 -0.031926166 -0.013522043 -0.036634760 -0.008104533 0.019752972 0.029337801 -0.014439744 -0.014418396 -0.005819487 0.012947664 -0.007300761 -0.002422467 0.006028689 -0.003289014 0.006263350 0.010494604 -0.015638879 -0.032207528 0.005742829 -0.011574870 -0.014047056 -0.007074687 -0.000304262 -0.018043297 0.004158589 0.011514660 0.004332748 0.005164972 0.001447274 0.025867011 -0.005287434 0.031559942 -0.014367322 0.010225820 -0.015639182 0.039853255 -0.012449197 -0.010206709 -0.016892444 0.010569386 0.012421418 -0.002720561 -0.026491546 0.006161964 -0.013227665 -0.002100079 -0.019677881 -0.016377831 0.022652801 0.004145533 0.007452376 -0.002150975 -0.010811427 0.006595138 -0.002349752 0.017671122 0.057494342 0.005365195 -0.002196779 0.000902495 0.019363820 -0.007022201 0.001418276 0.012079191 0.000196880 -0.011753513 -0.002463069 0.003815137 -0.009209248 -0.009523866 -0.000981920 0.008382947 0.010572843 0.005068276 -0.003239959 -0.008341521 -0.000924991 -0.007462007 0.000182480 0.000978609 0.008392720 -0.000444066 0.006971385 -0.000618877 -0.001225941 0.010306867 -0.003894000 0.003298830 -0.001427179 -0.005190916 0.017453951 0.010858464 0.001449768 -0.014095415 0.002152790 0.000001580 -0.004969849 -0.005588658 0.002141384 -0.006270535 -0.003209734 0.000696002 0.006132625 0.000682380 -0.004975197 0.001278876 -0.003497639 0.000463587 -0.000818592 0.002766006 0.005114304 0.000701944 0.005065604 0.000518240 0.002432362 -0.004515898 0.004649294 -0.014950821 -0.005515913 0.005689905 0.012725075 -0.003469112 -0.000082928 0.007265528 0.003658330 -0.000170037 -0.005775843 -0.001628809 0.003542046 0.005603671 0.005617566 0.006105384 -0.010592821 0.057494342 0.012731989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1686.15121128123 -1686.15124329395 -0.000032012718 -1686.15124283837 0.000000455580 -1686.15124368244 -0.000000844076 -1686.15124369711 -0.000000014663 -1686.15124372706 -0.000000029958 -1686.15124372782 -0.000000000760 -1686.15124372805 -0.000000000224 -1686.15124372799 0.000000000057 -1686.15124373 9 1.679334494104e+03 -9.654996007064e+03 3.428268246850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403540885. IVT= 339410 IEndB= 339410 NGot= 2818572288 MDV= 1432195304 LenX= 1432195304 LenY= 1432089887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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121.096091 29.116133 29.116592 29.117824 29.117949 29.116936 22.044570 22.045575 22.045717 22.046733 22.045942 22.048985 15.956919 15.959659 15.958166 15.958250 15.958084 15.956217 15.954284 15.955184 15.954223 15.954941 15.955441 15.959227 15.956239 15.950975 15.956567 18.395331 17.459913 17.461014 17.471425 2.514776 2.224399 2.438781 2.579452 2.000761 2.850275 1.854042 1.966548 1.882004 2.027628 1.818966 2.115154 1.689896 1.669794 1.738420 1.797212 1.637617 1.666185 1.801528 1.725874 1.710173 1.728652 1.709929 1.703306 1.574912 1.699068 1.400196 1.461859 1.532375 1.237284 1.418549 1.520470 1.519403 1.300026 1.476635 1.555685 1.359125 1.396174 1.320125 1.325470 1.624123 1.557532 1.510568 1.495090 1.791931 1.628281 1.376293 1.492716 1.515408 1.523446 1.582317 1.520202 1.609762 1.657119 1.482114 1.650651 2.043519 1.805221 1.902574 1.647251 1.812246 2.123946 2.397697 2.088909 1.985065 2.188487 2.188564 1.768829 2.416074 1.907951 1.949989 1.943291 1.678387 1.761860 2.045617 1.840067 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2.457122 2.369285 2.145695 2.265000 2.401604 2.343606 2.393183 2.264449 2.577773 2.510505 2.483820 2.797325 2.657192 2.643110 2.732097 2.751805 2.771434 2.845015 2.646065 2.874715 2.884084 2.871556 2.893526 2.721487 2.833748 2.812665 2.904546 2.930147 2.801571 2.862684 2.950502 2.991269 2.920591 2.937932 2.815337 2.868922 2.864139 2.927893 2.857659 2.838823 2.840187 2.890877 2.810922 2.789556 2.823248 2.860151 2.827606 2.676212 2.846186 2.902639 2.779190 2.859478 2.846362 2.944703 2.896539 2.953901 3.010046 3.076913 2.971337 2.976905 3.123854 3.283894 3.025862 3.305149 3.447686 3.499955 3.748457 3.909332 3.742341 4.240362 4.717130 5.089369 5.021960 4.911810 5.316496 13.869602 13.850060 13.846815 29.813634 57.407178 57.407990 57.412068 57.402770 57.401331 57.407014 57.400548 57.401360 57.398822 57.401416 57.384723 57.394208 57.379141 57.380785 57.394432 80.071317 80.072945 80.072289 80.071041 80.070210 80.069344 105.854137 105.847946 105.848206 105.842545 105.842667 495.438687 1.679334494104D+03 PT30478.300S 2017-04-16T18:46:37.000+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 46 47 48 49 50 S O O O O O N N N N N N 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 0.638296 -0.275237 -0.380850 -0.419550 -0.399842 -0.183049 -0.140603 -0.028922 -0.031812 -0.475324 -0.017856 -0.613530 0.056941 -0.214083 -0.163365 -0.103220 -0.845192 -0.716214 0.163744 -0.272891 -0.416682 -0.831506 -0.102792 -0.250398 0.152156 0.167322 -0.405654 0.269495 0.290641 0.300414 0.277409 0.325440 0.363582 0.374750 0.333665 0.357650 0.364294 0.280098 0.250558 0.248969 0.299746 0.309228 0.306924 0.289516 0.279359 0.266617 0.235454 0.349651 0.340601 0.396054 1.00000 -18.86862 -14.17334 -14.11579 -14.10658 -14.10469 -14.09219 -14.07708 -10.13484 -10.12522 -10.09724 -10.09258 -10.09096 -10.09062 -10.08273 -10.07527 -10.07183 -10.07065 -10.06546 -10.06356 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74110 1.22724 0.97950 1.00500 1.09743 0.85022 1.79587 1.80088 1.79633 0.21064 0.20993 0.21041 0.67336 0.73679 0.68117 0.46658 0.59605 0.47907 1.13238 0.85932 0.94376 0.92495 1.07709 1.08984 1.24693 0.31011 0.28984 0.39851 1.13232 0.85949 0.94110 0.92977 1.11208 1.28229 1.05339 0.33504 0.47423 0.32641 1.13233 0.85947 0.94351 0.92298 1.26415 1.15642 1.02245 0.44723 0.43716 0.25398 1.13237 0.85938 0.95313 0.88775 1.12098 1.26053 1.06347 0.35303 0.51475 0.28092 1.13256 0.85912 0.98149 0.84685 1.13560 1.01334 1.22016 0.29463 0.36435 0.35116 1.15923 0.83094 0.82976 0.70826 1.05996 1.00479 1.01252 0.25272 0.17085 0.15118 1.15984 0.83023 0.89053 0.78028 0.97553 1.03007 0.89542 0.25319 0.19975 0.04162 1.15969 0.83034 0.87532 0.76241 0.96730 1.06509 0.91313 0.23620 0.29217 0.02142 1.15923 0.83125 0.82698 0.76305 0.91364 0.97854 1.20677 0.15759 0.20733 0.53130 1.15972 0.83038 0.88613 0.72966 0.90622 0.97837 1.05484 0.11313 0.11026 0.27000 1.15906 0.83133 0.82315 0.74221 1.08279 1.01733 1.05467 0.33977 0.25702 0.28719 1.17446 0.81394 0.74574 0.56965 0.89931 0.78977 0.85607 0.04098 0.03566 0.09354 1.17444 0.81398 0.74325 0.59879 0.86903 0.93281 0.74867 0.09276 0.19878 -0.00372 1.17448 0.81398 0.74914 0.56432 0.94099 0.81917 0.78343 0.24617 0.04404 0.03181 1.17450 0.81399 0.75318 0.57782 0.76413 0.81917 0.93494 0.02452 0.02532 0.18241 1.17439 0.81392 0.72891 0.82152 0.69881 1.01431 0.91444 0.05380 0.36101 0.11357 1.17443 0.81397 0.72954 0.81502 0.94291 0.70871 0.95991 0.08894 0.09204 0.31144 1.17429 0.81407 0.76664 0.24852 0.87496 0.88292 0.82597 0.11125 0.09944 -0.01028 1.17440 0.81419 0.77931 0.43785 0.82627 0.81926 0.92778 0.15915 0.13646 0.15743 1.17431 0.81413 0.72457 0.64452 0.85771 0.87567 0.92718 0.06790 0.10323 0.18302 1.17428 0.81428 0.73089 0.81528 0.95574 0.97974 0.75887 0.21206 0.22619 0.10207 1.17420 0.81400 0.75418 0.38658 0.86147 0.90005 0.88309 0.17968 0.11443 0.03007 1.17435 0.81412 0.73057 0.59459 0.87452 0.87990 0.83856 0.07010 0.13299 0.08830 1.17441 0.81406 0.78003 0.24524 0.82321 0.84827 0.87823 0.06403 0.04443 0.15387 1.17472 0.81389 0.81286 0.25399 0.78883 0.70791 0.91580 0.08140 0.18062 0.11103 1.17446 0.81421 0.78120 0.46440 0.85892 0.83065 0.86838 0.18806 0.20067 0.17557 0.51168 0.20608 0.50935 0.20406 0.51179 0.21612 0.51325 0.21411 0.50450 0.17674 0.48243 0.12247 0.50164 0.13910 0.49853 0.16279 0.48093 0.14535 0.48167 0.14831 0.51110 0.21283 0.50859 0.25314 0.50882 0.22082 0.50147 0.20734 0.50182 0.19834 0.50178 0.20165 0.51123 0.22545 0.49251 0.20267 0.49663 0.19958 0.51636 0.25094 0.48338 0.15811 0.48325 0.16617 0.46783 0.13941 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O N N N N N N 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 0.442436 -0.272725 -0.446118 -0.439688 -0.426311 -0.199256 -0.180201 -0.056453 -0.123067 -0.575683 -0.038702 -0.594519 -0.019129 -0.168780 -0.167536 -0.069990 -0.694669 -0.636912 0.212232 -0.232100 -0.372246 -0.769390 -0.097739 -0.198017 0.174226 0.158958 -0.356508 0.282235 0.286596 0.272085 0.272643 0.318765 0.395104 0.359262 0.338680 0.373719 0.370023 0.276076 0.238265 0.270354 0.291189 0.299836 0.296574 0.263323 0.304820 0.303791 0.232700 0.358509 0.350574 0.392763 1.00000 1.87908007e-02 -2.34742323e+00 5.66704597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0478 -5.9666 1.4404 6.1381 -116.5314 -119.6865 -141.8556 0.8419 -15.4267 -6.4032 9.4931 6.3380 -15.8311 0.8419 -15.4267 -6.4032 156.2381 145.2358 -87.5789 62.8436 10.2331 32.7474 79.8945 13.6380 74.4576 63.1198 -6985.1897 -3620.3604 -2283.8510 -265.0259 -713.3400 150.6745 -133.2679 -566.6146 -228.7565 -1463.6410 -1611.4627 -982.6126 -38.6666 23.9968 64.7378 0 -1686.1512437 6.98E-9 3.643E-5 7.0578933,4.712122,-11.7700153,0.625915,-11.469387,-4.7606328 C01 [X(C15H23N6O5S1)] 0.5151981 -1.8424252 0.4693043 @ -0.000066088 0.000008691 0.000077437 0.000090838 -0.000003949 0.000023974 0.000014450 0.000019339 0.000020785 -0.000054520 0.000037383 -0.000046363 -0.000033089 0.000021503 0.000014885 0.000016294 0.000002746 0.000029987 -0.000009914 0.000055590 0.000121199 -0.000054163 -0.000023545 0.000044988 0.000022981 0.000016757 0.000049615 0.000031361 0.000014552 -0.000046246 0.000029477 0.000007376 -0.000004929 0.000013021 0.000011782 -0.000004560 -0.000033402 0.000019299 -0.000036829 0.000009034 -0.000015523 -0.000068196 0.000031999 -0.000016865 0.000061605 -0.000117458 -0.000061071 -0.000066480 0.000003679 -0.000015157 -0.000038122 -0.000139854 -0.000050505 0.000053836 0.000005438 -0.000026958 -0.000076917 0.000025022 0.000016443 -0.000009342 0.000035435 0.000018441 -0.000067822 0.000036055 -0.000000186 -0.000120937 0.000045811 0.000033534 -0.000028495 -0.000019402 0.000011181 0.000100770 -0.000028693 -0.000050074 0.000030643 0.000027560 -0.000029999 -0.000082114 -0.000045155 -0.000013163 -0.000058129 0.000015656 0.000018880 -0.000014236 -0.000002217 0.000003738 0.000021860 0.000000866 0.000002661 -0.000016902 0.000010549 0.000003238 0.000018104 0.000001105 0.000018278 0.000009946 0.000006980 0.000020207 0.000010081 0.000045681 0.000001723 -0.000009949 0.000040906 0.000017753 -0.000027170 0.000000929 -0.000000603 -0.000002089 0.000039488 -0.000005308 0.000024607 -0.000001054 0.000000322 0.000008744 0.000016962 -0.000005929 -0.000001097 -0.000007555 -0.000010771 0.000014840 0.000002664 0.000002666 0.000006180 -0.000004205 -0.000005159 -0.000008977 -0.000010705 -0.000012891 0.000016943 -0.000004671 -0.000013686 0.000009583 0.000001815 -0.000015423 0.000021617 0.000004233 0.000000544 -0.000000314 0.000014337 -0.000011171 0.000009939 -0.000007717 0.000005392 0.000016617 -0.000004804 -0.000004600 0.000009755 0.000004041 0.000002518 0.000007678 376.26269999999977 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000001079 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C15H23N6O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.26269999999977 1 1 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3610.inp" -scrdir="/scratch/" chk=000001079-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 000001079 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 32 16 16 16 16 16 14 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000073 0.084465 0.024388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2861.2420533730 324 752 324 105 105 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.26269999999977 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196025 0.000000 4.549325 3.220709 0.000000 5.704749 3.060042 3.676660 0.000000 4.780282 4.310111 7.296471 6.835975 0.000000 5.615923 6.219834 9.111291 8.779961 2.327811 0.000000 5.151738 2.441403 3.368592 3.766331 5.204777 7.426817 0.000000 7.181384 4.721034 5.015505 5.641267 6.481607 8.715471 2.302824 0.000000 4.043120 3.132603 3.289867 5.480180 5.300331 7.091777 2.534158 3.652526 0.000000 5.327566 6.633619 8.810466 9.624969 3.686497 2.876526 7.471343 8.481381 6.224409 0.000000 6.231472 5.508687 5.148240 7.588298 6.790346 8.454183 4.135717 3.762942 2.463960 7.016957 0.000000 8.217426 6.749378 6.442385 8.282823 7.836804 9.711158 4.682511 3.060743 4.230580 8.573312 2.361152 0.000000 2.839095 1.497959 2.440357 2.991422 5.521636 7.162047 3.406777 5.660089 3.572027 7.385086 6.002241 7.473927 0.000000 4.269526 2.449008 1.458619 2.379831 6.752132 8.572744 3.300335 5.322292 3.899566 8.727062 6.075834 7.268812 1.552646 0.000000 5.172916 2.401187 2.507740 1.459350 6.470325 8.520104 2.553371 4.464055 4.163319 8.962362 6.179631 6.919018 2.423377 1.550934 0.000000 4.595717 1.449718 3.157490 2.481848 5.020073 7.166142 1.485557 3.688998 3.327654 7.623190 5.390921 6.158562 2.419285 2.456215 1.562381 0.000000 1.921801 2.445658 2.643270 4.478484 5.686686 7.059307 4.047502 6.106076 3.135382 6.743210 5.461938 7.310929 1.524164 2.556264 3.705439 3.521796 0.000000 1.938767 3.041202 5.180628 6.046906 3.101822 4.188643 4.494815 6.241123 3.436875 3.821544 5.380704 7.182478 3.571778 4.952960 5.373173 4.275541 3.025148 0.000000 4.955419 3.058838 3.412804 4.932877 5.359825 7.427015 1.411215 2.344090 1.371704 6.929571 2.754233 3.710706 3.813349 3.839152 3.588810 2.656082 3.908224 4.201533 0.000000 6.545472 3.733624 4.421843 4.387682 5.925181 8.225831 1.414002 1.338301 3.611254 8.354493 4.520352 4.312486 4.730738 4.398121 3.330827 2.522817 5.448943 5.739273 2.257986 0.000000 2.857426 4.542307 6.627422 7.524222 3.169581 3.376624 5.868434 7.389410 4.600853 2.476067 6.118695 7.963448 5.048430 6.459670 6.897046 5.748396 4.354991 1.530238 5.444842 7.019151 0.000000 1.890511 4.767919 5.241901 7.264432 6.012587 6.515499 6.264271 8.007802 4.444762 5.395571 6.128522 8.379345 4.276396 5.429112 6.532421 6.030915 2.879480 2.975697 5.673457 7.633770 3.268040 0.000000 6.326820 4.385720 4.474520 5.900356 6.149310 8.244846 2.242560 1.402964 2.474170 7.624705 2.412315 2.442167 5.194649 5.027452 4.564299 3.716505 5.303899 5.406691 1.425780 2.159752 6.495034 6.907678 0.000000 4.304021 5.219598 7.574512 8.188890 2.440923 2.481946 6.120076 7.293586 5.110283 1.458213 6.241872 7.770725 6.065124 7.395708 7.550422 6.194064 5.585324 2.578601 5.712282 7.040342 1.575944 4.773759 6.513042 0.000000 6.869790 5.480206 5.256334 7.212031 6.837738 8.734171 3.590648 2.567915 2.870429 7.654674 1.377433 1.360614 6.163116 6.055792 5.824661 5.020754 5.957747 5.909857 2.444573 3.566257 6.784313 7.086303 1.428053 6.749698 0.000000 4.815518 5.217680 8.027209 7.929185 1.402496 1.246551 6.274770 7.539495 5.869579 2.491554 7.224616 8.500091 6.224572 7.582432 7.525547 6.128132 6.092029 3.165312 6.202716 7.096016 2.546825 5.736889 7.016513 1.543477 7.498172 0.000000 4.897467 4.491109 4.253385 6.800449 6.060546 7.665467 3.660903 4.086887 1.372452 6.307876 1.359194 3.588594 4.852903 5.113479 5.436485 4.652487 4.166645 4.210479 2.279443 4.453799 5.051050 4.812135 2.699421 5.436214 2.345740 6.441846 0.000000 2.994143 2.101406 3.333395 2.951374 5.701543 7.162246 4.288143 6.579362 4.624546 7.704471 7.074370 8.533495 1.104742 2.183470 2.929397 3.066150 2.207232 3.962794 4.842716 5.542637 5.328706 4.608372 6.214599 6.396513 7.227699 6.370802 5.902547 0.000000 4.805434 3.327045 2.139346 2.410700 7.584869 9.306114 4.341551 6.308068 4.962532 9.580894 7.107926 8.290927 2.209438 1.105336 2.177825 3.373693 3.174157 5.765434 4.934413 5.343061 7.234788 5.946751 6.084315 8.262994 7.103667 8.390068 6.135032 2.362551 0.000000 6.084549 3.334941 2.664171 2.146764 7.246459 9.383371 2.656562 4.057106 4.413000 9.695811 6.086357 6.531266 3.385095 2.222352 1.106870 2.227832 4.484509 6.203743 3.640516 3.045601 7.722025 7.289824 4.325193 8.300867 5.572856 8.339848 5.545727 3.983157 2.744509 0.000000 5.231993 2.073686 4.223161 2.574698 4.763097 6.963249 2.090434 3.931532 4.203783 7.788317 6.127075 6.648015 3.228114 3.365454 2.206665 1.105949 4.430392 4.712687 3.399455 2.650247 6.087161 6.808103 4.248918 6.336935 5.616031 6.012096 5.488613 3.606466 4.125603 2.794721 0.000000 2.442044 3.428348 2.776940 4.928211 6.712529 7.936061 4.952483 6.949162 3.953185 7.525731 6.108164 8.022241 2.191861 2.842820 4.255547 4.398625 1.101760 3.937611 4.779698 6.318676 5.115975 2.931366 6.123629 6.466085 6.691176 7.028911 4.821980 2.606602 3.135328 4.963718 5.332725 0.000000 2.476158 2.617727 2.460111 4.873022 5.643221 7.139626 3.546056 5.366894 2.123861 6.503862 4.369141 6.280847 2.165591 2.849736 3.815389 3.446721 1.107383 2.984111 3.077770 4.911365 4.296967 3.006167 4.412897 5.376621 4.930470 6.060901 3.074154 3.105808 3.686912 4.402246 4.439471 1.844736 0.000000 2.431163 2.518680 5.245193 5.417580 2.434831 3.879080 4.161101 6.019181 3.778095 4.252590 5.847648 7.390540 3.351956 4.748794 4.917873 3.724988 3.297573 1.100135 4.207746 5.340021 2.221373 3.893950 5.413284 2.857770 6.141386 2.883923 4.760800 3.599128 5.540515 5.810881 3.949933 4.290561 3.411513 0.000000 2.460379 2.925804 4.639785 5.960690 3.543845 4.922694 3.819619 5.383004 2.404988 4.176275 4.279071 6.120854 3.520109 4.668810 5.052409 3.926948 2.887369 1.103702 3.271001 5.039977 2.231047 3.148474 4.426463 2.976313 4.838506 3.772334 3.116421 4.190345 5.602694 5.735194 4.505980 3.851753 2.450208 1.794088 0.000000 5.493703 4.097214 0.989421 3.941903 8.224242 10.082453 3.947509 5.307347 4.053631 9.772725 5.611759 6.697453 3.308943 2.028617 2.865397 3.810036 3.574153 6.167976 4.035718 4.777976 7.609390 6.095675 4.886607 8.543150 5.628672 8.993439 4.877101 4.083816 2.344587 2.693260 4.814237 3.533175 3.399233 6.220064 5.600216 0.000000 6.541123 3.690990 4.450710 0.989502 7.099511 9.118727 3.996928 5.603045 6.035477 10.116473 7.999562 8.433769 3.888820 3.271400 2.042296 2.845409 5.376921 6.691679 5.296849 4.313090 8.144665 8.139404 6.090664 8.662887 7.465508 8.291241 7.334906 3.862003 3.335406 2.383265 2.608346 5.886117 5.689325 5.974982 6.584818 4.632521 0.000000 7.171846 4.132026 4.997291 4.150128 6.266768 8.593591 2.193252 2.152250 4.616382 9.036490 5.602261 5.212881 5.146036 4.730023 3.398004 2.774510 6.091061 6.409837 3.296580 1.089045 7.703920 8.422114 3.219421 7.683055 4.597188 7.540857 5.528745 5.805437 5.545342 3.058547 2.531290 6.943718 5.701553 5.857726 5.836570 5.272892 3.836614 0.000000 2.966640 5.000763 7.194959 7.820515 3.494250 3.151698 6.640438 8.311281 5.534365 2.808805 7.187750 9.042865 5.373949 6.875879 7.371257 6.309899 4.739516 2.199513 6.357883 7.826536 1.108204 3.468981 7.479097 2.193126 7.843652 2.694737 6.072091 5.434887 7.529988 8.284427 6.580847 5.388037 4.915453 2.636404 3.141373 8.179179 8.461595 8.429978 0.000000 3.163250 5.193645 6.818105 8.199363 4.150596 4.216990 6.335224 7.716457 4.654449 2.512978 5.885089 7.890695 5.536410 6.865619 7.446188 6.370085 4.577083 2.192854 5.686322 7.495087 1.103302 2.896827 6.670002 2.134884 6.742504 3.444258 4.833190 5.918499 7.647221 8.203405 6.838860 5.207769 4.380474 3.132472 2.530439 7.771483 8.869897 8.281566 1.788796 0.000000 2.444471 5.254745 5.243195 7.407934 6.973638 7.473727 6.820919 8.626281 5.075398 6.453578 6.774986 9.035172 4.461138 5.463367 6.742982 6.486822 3.048438 3.933091 6.285675 8.209548 4.316838 1.099414 7.543472 5.848763 7.739202 6.742991 5.457970 4.693417 5.802123 7.483038 7.321568 2.687346 3.355370 4.744834 4.096249 5.999043 8.338735 8.970172 4.389630 3.969574 0.000000 2.457852 5.493506 6.302026 8.108004 5.976583 6.083832 7.042021 8.736982 5.217564 4.816499 6.749286 9.002351 5.155266 6.414165 7.439820 6.813016 3.860584 3.192456 6.440273 8.386842 2.955619 1.098205 7.629191 4.441257 7.746218 5.451405 5.488280 5.383479 6.931835 8.239032 7.494595 3.970360 3.996109 4.140216 3.566015 7.174966 8.956116 9.168200 2.956119 2.438296 1.802555 0.000000 2.479114 4.770654 4.950421 7.355740 6.080205 6.782932 5.851185 7.372707 3.732277 5.352230 5.151536 7.453490 4.407186 5.389508 6.432467 5.873982 2.950617 3.047365 5.052971 7.160036 3.416521 1.099699 6.175417 4.739864 6.197635 5.871678 3.873662 4.975724 6.038409 7.063401 6.720448 3.115902 2.662720 4.054025 2.834007 5.778634 8.196206 8.038853 3.924796 2.877640 1.816173 1.817767 0.000000 4.575812 4.994784 7.197110 7.969538 2.528644 3.269373 5.462951 6.389837 4.435273 2.100855 5.318464 6.723242 5.961264 7.142317 7.190774 5.774052 5.516829 2.694700 4.943613 6.274106 2.189712 5.018802 5.592524 1.104490 5.759793 2.160089 4.655509 6.457805 8.097162 7.827565 5.945578 6.462835 5.113636 2.975749 2.674355 8.131076 8.394954 6.976785 3.086998 2.552751 6.108859 4.870668 4.756386 0.000000 5.671593 7.160766 9.469920 10.081839 3.998212 2.558575 8.215932 9.344569 7.071696 1.025521 8.004026 9.572148 7.863740 9.280607 9.538029 8.226359 7.258222 4.340289 7.773651 9.128905 2.903694 5.789313 8.534798 2.098482 8.632479 2.632836 7.239235 8.053754 10.069483 10.338238 8.331847 7.994956 7.151245 4.677617 4.886561 10.447340 10.577010 9.750744 2.838182 3.045680 6.790949 5.085802 5.916236 2.972015 0.000000 6.171422 7.214318 9.337962 10.201973 4.087432 3.396696 7.759249 8.503386 6.524937 1.022491 6.986065 8.363514 8.064318 9.329006 9.471838 8.071878 7.444904 4.548528 7.149086 8.510615 3.344323 6.184374 7.665905 2.107360 7.578441 3.022201 6.461056 8.462989 10.239384 10.129687 8.205831 8.264131 7.089426 4.948696 4.720580 10.277075 10.638945 9.207250 3.804783 3.293102 7.258301 5.652130 6.003354 2.310877 1.702866 0.000000 4.682570 4.997683 4.654496 7.443145 6.379259 7.711521 4.593334 5.181976 2.097874 6.054003 2.077184 4.436506 5.159142 5.562211 6.125564 5.405369 4.172101 4.176811 3.273018 5.499977 4.808786 4.192773 3.794655 5.354128 3.314252 6.539169 1.095569 6.151072 6.509946 6.326743 6.280428 4.680331 3.119082 4.939103 3.166549 5.300433 8.068213 6.561815 5.794188 4.372451 4.816976 4.808584 3.152747 4.696512 6.961893 6.252263 0.000000 8.816929 7.024267 6.806553 8.280101 8.116647 10.092975 4.771086 2.767224 4.839382 9.184270 3.288246 1.019143 7.832400 7.529221 6.982003 6.251410 7.851936 7.745529 4.061471 4.101414 8.587467 9.141600 2.654149 8.319424 2.069200 8.900116 4.410982 8.861074 8.529897 6.498951 6.616033 8.596779 6.876626 7.824991 6.722635 6.999169 8.312286 4.852007 9.647423 8.615340 9.797843 9.783918 8.264056 7.262203 10.164166 8.956996 5.337560 0.000000 8.709026 7.534549 7.101462 9.190947 8.445473 10.178664 5.592721 4.077567 4.794947 8.784117 2.549253 1.019158 8.191968 8.028036 7.800048 7.050528 7.875143 7.681338 4.504766 5.313749 8.333079 8.666785 3.356350 8.125002 2.060420 8.981491 3.899284 9.266767 9.042004 7.428477 7.584461 8.531015 6.803441 8.001675 6.604248 7.345309 9.386797 6.229336 9.431385 8.136365 9.317231 9.240297 7.677710 7.074468 9.802256 8.508931 4.554919 1.770747 0.000000 5.441077 4.735361 7.862489 6.934257 0.997030 2.423812 5.676712 6.947471 6.106521 4.429516 7.644061 8.537925 5.972391 7.170360 6.756317 5.347595 6.326376 3.932059 6.029469 6.288017 4.023537 6.811077 6.787469 3.314671 7.580114 1.979929 6.944106 6.018019 7.935333 7.550112 4.899379 7.339267 6.383478 3.115953 4.440579 8.764888 7.100003 6.467756 4.163031 5.048156 7.723574 6.767693 6.959285 3.484040 4.579608 4.805757 7.317117 8.728322 9.196482 0.000000 C15H23N6O5S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.26269999999977 AuxInfo=1/0/N:22,21,18,17,27,20,24,13,23,14,15,25,19,16,26,10,12,11,9,8,7,3,4,5,6,2,1/CRV:5.3,6.3,9.3,12.3,13.3,15.3,18.2,19.2,20.2,25.1,27.3/rA:50S3OOOOO1NN2N2NN2NCCCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s4s14;s2s7s15;s1s13;s1;s7s9;s7s8;s18;s1;s8s19;s10s21;s11s12s23;s5s6s24;s9s11;s13;s14;s15;s16;s17;s17;s18;s18;s3;s4;s20;s21;s21;s22;s22;s22;s24;s10;s10;s27;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1937414 0.1287792 0.1061881 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= 22578 NPrTT= 114161 LenC2= 19118 LenP2D= 57671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.63D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 309 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1685.58945678142 -1685.12008023624 0.469376545173 -1685.85402517624 -0.733944939999 -1685.94059132079 -0.086566144544 -1686.05102092638 -0.110429605595 -1686.13523018657 -0.084209260193 -1686.15037964903 -0.015149462452 -1686.15097553880 -0.000595889779 -1686.15104195451 -0.000066415711 -1686.15104676524 -0.000004810725 -1686.15129135115 -0.000244585907 -1686.15129378613 -0.000002434987 -1686.15129152568 0.000002260453 -1686.15129643200 -0.000004906320 -1686.15129655790 -0.000000125902 -1686.15129656069 -0.000000002785 -1686.15129656129 -0.000000000603 -1686.15129656137 -0.000000000084 -1686.15129656152 -0.000000000144 -1686.15129656 19 1.679334234446e+03 -9.654995970000e+03 3.428268385620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 4.41D+02 1.16D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.42D+02 3.08D+00. 150 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 5.00D-01 6.31D-02. 150 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 4.42D-04 1.48D-03. 112 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 6.69D-08 1.70D-05. 14 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 5.91D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.29D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 729 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.596 9.002 253.232 -26.153 13.381 225.438 400.954 46.817 468.363 -57.861 44.220 422.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11997S 2017-04-17T08:50:08.000+02:00 -88.30723 -18.91334 -18.90421 -18.89229 -18.89150 -18.86862 -14.17334 -14.11579 -14.10657 -14.10469 -14.09218 -14.07708 -10.13484 -10.12523 -10.09725 -10.09258 -10.09096 -10.09062 -10.08273 -10.07526 -10.07182 -10.07065 -10.06545 -10.06357 -10.06237 -10.03545 -10.03100 -7.90661 -5.92652 -5.92570 -5.91882 -1.11749 -1.09907 -1.06326 -1.05821 -1.05151 -1.03959 -1.00160 -0.95798 -0.93334 -0.92541 -0.91730 -0.89195 -0.85080 -0.82967 -0.82375 -0.80196 -0.77667 -0.76009 -0.72830 -0.70857 -0.69692 -0.68748 -0.68035 -0.66082 -0.64921 -0.63669 -0.62848 -0.61833 -0.60129 -0.58455 -0.58238 -0.57784 -0.56794 -0.56235 -0.55744 -0.55237 -0.54205 -0.53661 -0.53293 -0.52260 -0.52209 -0.52058 -0.51780 -0.51230 -0.50701 -0.49888 -0.49646 -0.49070 -0.48260 -0.48226 -0.47530 -0.47265 -0.45868 -0.45510 -0.44963 -0.43067 -0.42936 -0.42204 -0.42033 -0.41918 -0.41386 -0.40219 -0.37766 -0.37384 -0.36403 -0.36059 -0.34747 -0.34495 -0.33566 -0.33410 -0.32945 -0.30189 -0.29478 -0.28767 -0.16812 -0.16266 -0.15984 -0.15622 -0.14977 -0.13682 -0.11425 -0.10260 -0.07444 -0.06272 -0.06016 -0.05674 -0.04326 -0.03507 -0.03276 -0.02088 -0.01787 -0.00953 -0.00360 -0.00191 -0.00045 0.00260 0.00847 0.01060 0.01435 0.01585 0.02259 0.02357 0.02715 0.03163 0.04069 0.04187 0.04376 0.04751 0.05646 0.05932 0.06480 0.07019 0.07987 0.08355 0.08818 0.09601 0.10111 0.10394 0.10990 0.11385 0.12054 0.12243 0.12637 0.13472 0.13960 0.14217 0.15646 0.16183 0.16495 0.16960 0.17817 0.18234 0.18868 0.19006 0.19384 0.19741 0.20550 0.21077 0.21217 0.21591 0.22283 0.23019 0.23368 0.24156 0.24501 0.25086 0.25436 0.25617 0.26074 0.26984 0.27730 0.28142 0.28622 0.29179 0.30210 0.30285 0.31052 0.31880 0.32395 0.32922 0.33362 0.34294 0.34888 0.35844 0.36381 0.37257 0.38079 0.38459 0.39017 0.39815 0.40460 0.41142 0.42820 0.43001 0.43292 0.43828 0.44300 0.46072 0.47119 0.48287 0.50125 0.50422 0.51365 0.51978 0.52495 0.54592 0.55297 0.56246 0.56554 0.56976 0.58301 0.58574 0.60640 0.62458 0.63073 0.65195 0.66441 0.67393 0.68309 0.69131 0.70087 0.70338 0.71268 0.72667 0.73085 0.73802 0.74332 0.75617 0.75866 0.76776 0.78021 0.79246 0.79656 0.81178 0.81448 0.82232 0.83839 0.85063 0.85937 0.86707 0.87192 0.88335 0.88636 0.90001 0.91192 0.92171 0.92850 0.93761 0.94959 0.95923 0.96019 0.96717 0.97429 0.98953 0.99387 1.01257 1.01710 1.04600 1.06036 1.07585 1.08567 1.09827 1.11132 1.12568 1.13864 1.16652 1.18044 1.22983 1.24202 1.26681 1.29555 1.31932 1.33899 1.38355 1.39148 1.42782 1.50627 1.52606 1.59663 1.60090 1.64629 1.72315 4.96533 5.06184 5.09589 7.39014 22.24761 22.28447 22.30519 22.35841 22.37763 22.40432 22.40889 22.42468 22.45076 22.48689 22.49762 22.50853 22.52327 22.54372 22.61294 31.35953 31.38178 31.38628 31.42997 31.44934 31.48545 41.35553 41.39028 41.39528 41.42805 41.44846 191.65401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O O O N N N N N N 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 0.442612 -0.272459 -0.445977 -0.439668 -0.426318 -0.199284 -0.179888 -0.056470 -0.122911 -0.575641 -0.038684 -0.594456 -0.019218 -0.168917 -0.167325 -0.070708 -0.694657 -0.637031 0.211957 -0.232080 -0.372250 -0.769405 -0.097762 -0.198178 0.174164 0.159034 -0.356368 0.282211 0.286607 0.272074 0.272718 0.318743 0.395104 0.359261 0.338727 0.373726 0.370019 0.276063 0.238277 0.270368 0.291169 0.299824 0.296567 0.263375 0.304822 0.303785 0.232597 0.358506 0.350573 0.392771 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O N N N N N N C C C C C C C C C C C C C C C 0.442612 -0.272459 -0.072251 -0.069649 -0.033547 -0.199284 -0.179888 -0.056470 -0.122911 0.032966 -0.038684 0.114623 0.262993 0.117690 0.104749 0.202010 0.019190 0.060957 0.211957 0.043983 0.136395 0.118156 -0.097762 0.065198 0.174164 0.159034 -0.123771 1.00000 6.03332212e-01 -1.71633548e+00 7.55510149e-01 2.39596374e+02 9.00166312e+00 2.53231706e+02 -2.61532969e+01 1.33807175e+01 2.25438390e+02 -0.0008 -0.0004 0.0015 2.2226 5.5614 8.2996 14.3343 15.6250 24.3715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1655 15.4222 24.2930 29.8952 33.0356 47.7508 58.2067 70.8071 79.5632 100.5919 112.9824 130.0374 141.3996 154.3873 163.2402 174.8557 187.6073 191.0467 201.2060 211.1465 233.9566 241.8143 251.2845 259.0113 264.7192 277.5218 285.1892 297.5349 307.4607 317.8869 348.4496 372.8004 376.7637 402.4028 443.1223 487.3066 512.0372 515.3922 535.7437 558.9203 567.7705 576.9999 585.9883 598.9826 611.5311 623.3138 637.4641 639.2755 643.6516 645.8897 666.7336 692.6859 719.0145 740.5496 746.5440 766.7343 781.3665 786.3472 796.2289 810.2301 815.4909 861.2517 872.1914 919.2795 922.9575 945.6335 962.1602 969.4803 978.9128 988.9294 999.9804 1014.8901 1019.6059 1030.2784 1033.9964 1041.4406 1050.6020 1057.5666 1089.6382 1125.0491 1145.8289 1149.8498 1153.7667 1170.0200 1176.2728 1182.5525 1202.4591 1219.7718 1230.6355 1232.6987 1250.7671 1264.5927 1267.1284 1281.0601 1286.6934 1290.5812 1298.7799 1304.9602 1318.3146 1324.1204 1328.5801 1338.9089 1345.2242 1352.1882 1374.6972 1377.7302 1379.3935 1382.0517 1394.9420 1399.8718 1437.9443 1441.7553 1448.4131 1452.3788 1461.8721 1474.6055 1530.0225 1582.9958 1641.3812 1653.5338 1669.6492 2949.3936 2994.8129 3019.9108 3024.8412 3027.6238 3031.4222 3032.2282 3046.4250 3047.9304 3077.3521 3107.0243 3128.5543 3143.3738 3163.1072 3173.2357 3220.2087 3474.5729 3493.2854 3528.4834 3583.6069 3585.3989 3603.5048 3679.5191 6.9242 6.7193 6.6685 5.3380 7.4454 5.1788 4.6000 5.9119 5.4132 5.9954 3.2026 4.1713 3.0091 2.4616 2.9093 2.5721 4.4375 2.0271 1.4217 5.2287 2.4844 3.2635 2.2289 3.8337 4.1237 5.9518 2.9476 2.5660 2.4447 1.5436 5.4217 4.9352 3.6165 3.3529 3.7185 3.7768 6.6463 6.3267 4.5152 3.3187 1.1363 3.6472 1.2900 6.5792 4.1142 1.6492 5.5859 1.8636 2.6490 3.7852 7.6136 7.1674 3.9821 1.7925 5.0895 3.6797 4.6637 3.1145 6.7676 1.6565 2.2348 8.7609 2.7051 2.6488 1.4378 2.2173 2.7379 2.3610 1.4394 1.5877 2.6214 3.8334 3.7519 2.2457 2.6314 3.5736 3.3305 2.3080 2.1098 1.8433 1.4334 3.0820 1.4516 2.2053 1.1830 1.4916 1.3746 2.8651 1.3812 1.4084 2.8420 1.1954 1.1974 1.3049 1.3353 1.3851 4.2371 1.3397 1.4091 1.3681 1.9583 2.5828 1.1465 1.6321 1.2634 1.4821 1.3334 1.7148 2.3769 1.2211 1.0661 3.0783 1.0710 1.0889 3.5012 1.0883 6.6156 1.8825 2.6862 1.1841 5.4205 1.0684 1.0635 1.0866 1.0868 1.0608 1.0301 1.0860 1.0883 1.0852 1.1010 1.1012 1.1055 1.0915 1.1066 1.1058 1.0984 1.0464 1.0642 1.0450 1.0673 1.0669 1.0979 1.1056 0.0008 0.0009 0.0023 0.0028 0.0048 0.0070 0.0092 0.0175 0.0202 0.0357 0.0241 0.0416 0.0354 0.0346 0.0457 0.0463 0.0920 0.0436 0.0339 0.1373 0.0801 0.1124 0.0829 0.1515 0.1703 0.2701 0.1412 0.1338 0.1362 0.0919 0.3879 0.4041 0.3025 0.3199 0.4302 0.5284 1.0267 0.9902 0.7636 0.6108 0.2158 0.7154 0.2610 1.3907 0.9065 0.3775 1.3374 0.4487 0.6466 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