Gaussian 09 GINC-KIMIK2131 CBGUSER 000086211 EM64L-G09RevD.01 13-Jun-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 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10268.inp" -scrdir="/scratch/" chk=000086211.chk nprocshared=8 mem=31GB #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 000086211 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 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7208 1.4221 0.9716 1.3341 1.4554 1.3511 1.3347 1.3129 1.3655 1.5399 1.5457 1.534 1.5319 1.5236 1.1008 1.5364 1.5321 1.0896 1.5328 1.0957 1.0964 1.0975 1.09 1.526 1.5261 1.097 1.096 1.0946 1.5052 1.0964 1.0976 1.0956 1.0961 1.0921 1.0955 1.0956 1.0944 1.388 1.3882 1.0809 1.3948 1.0864 1.3949 1.0856 1.395 1.0869 1.395 1.0871 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.5425 120.3159 112.2527 127.4314 100.3903 102.3789 109.6598 111.9384 107.8164 102.2847 113.9167 111.2394 104.3095 115.8901 107.9872 112.8992 107.9333 107.4997 103.676 114.2521 112.7112 110.9556 109.1282 106.1219 106.2587 110.9754 112.0544 110.7634 109.3385 107.4762 106.6831 109.3291 115.1544 108.6936 110.6604 106.1974 110.4838 110.4897 110.3072 110.6912 108.0034 106.7692 112.0237 107.121 105.125 112.6139 112.0769 107.4339 111.727 111.3176 111.3856 107.2705 109.7151 105.1429 111.4508 110.2642 113.0038 107.2537 108.4519 106.1201 111.3691 110.634 111.8811 107.662 108.1475 106.943 119.5218 119.5092 120.969 109.1746 124.2976 126.5278 119.5205 121.0718 119.4074 119.5183 121.5904 118.8682 120.0059 119.1965 120.7975 119.9958 119.2055 120.7976 115.8035 121.0508 123.1456 120.0109 119.9986 119.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -163.626 -50.8285 71.8323 179.9374 0.0007 -89.9303 34.0306 148.1103 89.996 -146.0432 -31.9635 0.0216 -179.9989 -179.9095 0.0699 -0.023 -179.934 -0.0324 179.9888 0.0359 179.9448 158.1677 -77.0699 43.5279 39.2319 163.9943 -75.4079 -80.9106 43.8518 164.4496 -156.467 -35.581 85.6652 -39.1505 81.7355 -157.0183 82.8401 -156.2739 -35.0277 -62.4506 176.7183 55.4408 175.6045 54.7734 -66.5041 60.6381 -60.1929 178.5296 -24.2944 -144.7779 95.0678 -150.9443 88.5722 -31.5821 90.3835 -30.1 -150.2543 58.3661 -178.7972 -60.9772 178.5817 -58.5816 59.2385 -62.4941 60.3426 178.1626 24.5457 -92.822 147.752 -98.5383 144.094 24.6681 144.8749 27.5072 -91.9188 162.9307 43.0255 -73.973 -80.3116 159.7831 42.7846 38.1099 -81.7954 161.2061 -0.259 117.5279 -126.2207 120.3614 -121.8516 -5.6002 -121.3814 -3.5944 112.657 53.5578 172.5551 -68.8714 -69.1613 49.836 168.4095 174.2853 -66.7174 51.856 -57.7176 -177.4181 63.4514 64.9982 -54.7024 -173.8329 -177.6877 62.6117 -56.5188 -90.053 90.0046 32.2034 -147.7391 145.907 -34.0354 -179.9394 0.2609 0.0022 -179.7975 179.9438 1.7111 0.0022 -178.2305 -0.0109 -179.949 179.7922 -0.1459 0.0021 -179.624 178.283 -1.343 179.9858 0.0152 -0.0771 179.9523 -179.9813 -0.0108 -0.3613 179.6092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15791 LenP2D= 49639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00169 0.00314 0.00352 0.00417 0.00453 0.00565 0.00670 0.00925 0.01391 0.01620 0.01642 0.02136 0.02156 0.02156 0.02158 0.02164 0.02183 0.02201 0.02211 0.02253 0.02271 0.02345 0.02500 0.03433 0.03614 0.03675 0.04003 0.04087 0.04278 0.04417 0.04620 0.04766 0.04859 0.05110 0.05244 0.05353 0.05404 0.05434 0.05461 0.05463 0.05624 0.05649 0.05675 0.05678 0.06531 0.06771 0.06962 0.07333 0.07499 0.07683 0.09122 0.09636 0.10247 0.11054 0.12890 0.12942 0.13911 0.15729 0.15927 0.15977 0.15988 0.15999 0.16000 0.16001 0.16006 0.16006 0.16009 0.16034 0.16146 0.16161 0.16556 0.16729 0.17372 0.18732 0.19833 0.20238 0.21999 0.22315 0.23036 0.23195 0.23733 0.24710 0.25003 0.25046 0.26279 0.26546 0.27499 0.28315 0.28655 0.29197 0.29636 0.29912 0.30145 0.30472 0.30964 0.33045 0.33603 0.33865 0.34001 0.34017 0.34069 0.34116 0.34132 0.34148 0.34173 0.34179 0.34180 0.34370 0.34516 0.34629 0.34774 0.34808 0.34930 0.35158 0.35208 0.35224 0.35356 0.35836 0.35963 0.36991 0.39053 0.41922 0.42414 0.42959 0.46392 0.46500 0.46731 0.47493 0.48673 0.51235 0.52764 0.54638 0.55841 0.68682 RFO step: Lambda=-5.58242165D-08. 1 2 3 0.00118490 0.00000146 0.00000000 0.00000048 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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1.97494 1.92111 1.89045 1.90894 1.89668 1.86848 1.97401 1.87552 1.87689 1.93142 1.90197 1.90217 1.96718 1.90081 1.91269 1.91374 1.91521 1.85051 1.92538 1.92610 1.96444 1.88431 1.86006 1.90075 1.92850 1.92870 1.95876 1.87865 1.88460 1.88194 2.10599 2.11629 2.06090 1.92457 2.15924 2.19890 2.11960 2.09099 2.07258 2.12042 2.08679 2.07594 2.07128 2.11037 2.10153 2.06997 2.11037 2.10285 2.00727 2.12141 2.15447 2.07901 2.07998 2.12419 -2.93351 -0.92727 1.24050 3.11468 0.00213 -1.58138 0.55548 2.60099 1.52485 -2.62147 -0.57596 -0.00300 -3.11356 -3.11241 0.06021 -0.00064 3.13212 0.00242 3.11210 -0.00109 -3.13365 2.77778 -1.30085 0.77826 0.66233 2.86688 -1.33719 -1.42418 0.78037 2.85949 -2.75138 -0.63248 1.47815 -0.69436 1.42454 -2.74802 1.39019 -2.77410 -0.66347 -1.04565 3.13215 1.04081 -3.12943 1.04837 -1.04297 1.14686 -0.95852 -3.04987 -0.37862 -2.51350 1.71784 -2.63881 1.50949 -0.54236 1.56352 -0.57136 -2.62322 1.02834 -3.11313 -1.07571 -3.13788 -0.99617 1.04126 -1.03233 1.10938 -3.13638 0.45424 -1.64261 2.58786 -1.66323 2.52310 0.47039 2.50779 0.41093 -1.64178 3.05038 0.92254 -1.09458 -1.21067 2.94467 0.92755 0.92064 -1.20721 3.05885 -0.04815 2.04425 -2.16585 2.07902 -2.11176 -0.03868 -2.13829 -0.04589 2.02720 1.08711 -3.11531 -0.98791 -1.06135 1.01942 -3.13636 -3.09557 -1.01481 1.11260 -1.05255 -3.12992 1.05198 1.12752 -0.94985 -3.05113 -3.10365 1.10217 -0.99912 -1.16549 1.97781 0.95503 -2.18485 2.98089 -0.15899 -3.13879 -0.00277 0.00114 3.13716 3.13925 0.00718 -0.00067 -3.13274 -0.00172 3.13658 -3.13780 0.00050 0.00080 -3.13806 3.13293 -0.00594 3.13998 0.00186 0.00166 -3.13645 -3.13953 -0.00141 -0.00065 3.13747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.007338 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464422e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.827 1.476 0.9925 1.4035 1.4692 1.3816 1.3642 1.3568 1.3912 1.5636 1.5683 1.5601 1.5608 1.5558 1.1097 1.5568 1.5583 1.1064 1.5648 1.1033 1.1073 1.1049 1.1037 1.5486 1.5501 1.1125 1.1016 1.1021 1.5221 1.1073 1.106 1.1063 1.1063 1.1025 1.1075 1.1057 1.1043 1.4203 1.4176 1.0867 1.4114 1.0969 1.4146 1.0966 1.4088 1.0939 1.4064 1.0938 1.0866 -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 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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.0334 121.0084 109.646 129.3204 102.0 103.08 108.7166 113.6023 108.4692 103.7385 111.0404 111.2102 103.2719 118.4949 104.8875 113.3907 109.3934 106.9074 103.0934 112.3922 110.2253 112.5031 110.2467 108.3264 107.1317 111.0647 109.9438 111.7714 110.5047 106.4572 106.3359 110.3395 110.812 110.7302 112.2546 106.4258 113.1578 110.0651 108.3132 109.3731 108.6752 107.0595 113.1053 107.4576 107.5366 110.6649 108.9719 108.9869 112.7113 108.9113 109.5914 109.654 109.7235 106.0266 110.3139 110.3557 112.5552 107.9669 106.5697 108.9083 110.4903 110.5084 112.2311 107.6393 107.9791 107.8281 120.6693 121.2535 118.0771 110.2682 123.7132 125.9916 121.4458 119.8049 118.7486 121.4935 119.5633 118.9409 118.6794 120.9131 120.4073 118.6033 120.9134 120.4831 115.0055 121.5482 123.4443 119.122 119.1769 121.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -168.0758 -53.1352 71.0725 178.4716 0.1356 -90.6313 31.8061 149.0038 87.3428 -150.2198 -33.0221 -0.1863 -178.3958 -178.3427 3.4478 -0.0455 179.4534 0.1466 178.3058 -0.0613 -179.5495 159.1479 -74.5418 44.5833 37.948 164.2582 -76.6166 -81.5965 44.7137 163.8389 -157.6897 -36.3021 84.6429 -39.8292 81.5584 -157.4966 79.5993 -159.0131 -38.0681 -59.8943 179.4746 59.649 -179.298 60.0709 -59.7547 65.7265 -54.9046 -174.7301 -21.6496 -143.9692 98.4684 -151.1502 86.5301 -31.0322 89.6278 -32.6919 -150.2542 58.943 -178.3507 -61.6151 -179.7645 -57.0581 59.6775 -59.1268 63.5796 -179.6848 26.0982 -94.0368 148.3481 -95.2141 144.6509 27.0358 143.7506 23.6157 -93.9995 174.6874 52.7627 -62.813 -69.4703 168.605 53.0292 52.6581 -69.2666 175.1576 -2.8315 117.0501 -124.163 119.0463 -121.0722 -2.2852 -122.5907 -2.7092 116.0778 62.2718 -178.5072 -56.6121 -60.8179 58.403 -179.7019 -177.3761 -58.1551 63.74 -60.2992 -179.3221 60.2792 64.6074 -54.4155 -174.8141 -177.8152 63.1619 -57.2367 -66.7144 113.3765 54.7898 -125.1193 170.8602 -9.0489 -179.8456 -0.1605 0.0663 179.7514 179.8711 0.4209 -0.0403 -179.4904 -0.0975 179.7105 -179.7859 0.0221 0.0466 -179.7983 179.5 -0.3448 179.9042 0.1042 0.0952 -179.7049 -179.879 -0.0791 -0.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.525187 0.000000 8.548279 2.878868 0.000000 7.770062 3.872883 1.334054 0.000000 8.836856 4.251869 2.171287 2.287540 0.000000 8.208375 1.422059 2.479009 3.264344 4.387817 0.000000 8.904655 2.422176 3.860123 4.607596 5.873691 1.539881 0.000000 6.722824 2.460459 2.992926 3.158269 4.677957 1.545694 2.402762 0.000000 8.410710 3.665036 4.363945 4.723157 6.464088 2.425699 1.531898 2.462125 0.000000 6.999544 3.678860 3.900409 3.884048 5.804427 2.423341 2.451734 1.536381 1.532801 0.000000 10.418559 3.170543 4.420971 5.376472 6.414906 2.596445 1.523611 3.815883 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.917650 0.000000 9.214510 2.944554 0.000000 8.491711 3.993981 1.403510 0.000000 9.851874 4.348811 2.246886 2.323988 0.000000 8.464420 1.476039 2.528130 3.377751 4.498064 0.000000 9.015005 2.470790 3.896057 4.743210 5.978950 1.563622 0.000000 6.930127 2.547939 3.106649 3.317418 4.861161 1.568312 2.463593 0.000000 8.379050 3.737638 4.423691 4.879475 6.604664 2.449792 1.560781 2.498574 0.000000 7.033849 3.772745 3.979329 4.032665 5.968652 2.447348 2.514694 1.556818 1.564848 0.000000 10.565135 3.245077 4.468477 5.532700 6.515598 2.680762 1.555775 3.920911 2.604704 3.870681 0.000000 9.323330 2.464075 1.469198 2.500590 3.680591 1.560112 2.574976 2.581465 3.153084 3.129811 3.061685 0.000000 6.177647 2.888396 4.344292 4.561056 5.742087 2.598044 3.187143 1.558289 3.383206 2.590165 4.698268 3.941744 0.000000 11.366964 3.070869 4.727724 6.003999 6.433052 3.220181 2.591091 4.679512 3.988974 5.052648 1.548644 3.581276 5.240804 0.000000 11.125161 4.595222 5.953225 6.920722 8.048063 4.004734 2.545232 4.966548 3.038560 4.562983 1.550142 4.508473 5.551616 2.528616 0.000000 4.655602 4.336851 5.299314 5.136865 6.460014 3.956583 4.535933 2.564450 4.336818 3.184494 6.085079 5.103702 1.522065 6.740676 6.825891 0.000000 9.977845 3.258141 1.381567 2.276490 1.356840 3.435444 4.826308 4.153899 5.616706 5.239933 5.226544 2.576753 5.119340 5.086226 6.770909 6.102134 0.000000 4.109250 4.925805 5.295231 4.835436 6.028964 4.618377 5.523242 3.206621 5.336942 3.976189 7.043728 5.476805 2.557216 7.634057 7.951007 1.420308 5.975186 0.000000 4.110452 5.442370 6.569404 6.398343 7.853090 4.976121 5.187013 3.618355 4.741140 3.745689 6.712842 6.197310 2.562293 7.489605 7.169508 1.417635 7.451367 2.433575 0.000000 2.797868 6.336981 6.534984 5.888149 7.107225 5.983286 6.814398 4.510800 6.450272 5.025434 8.352344 6.776606 3.862546 9.010969 9.175163 2.470026 7.212044 1.411426 2.824246 0.000000 2.796601 6.753374 7.616697 7.241202 8.725290 6.269167 6.544901 4.817809 5.964053 4.845503 8.075268 7.379534 3.868857 8.890723 8.502570 2.471060 8.489826 2.825510 1.414627 2.458643 0.000000 8.937599 4.640729 2.151083 1.364234 1.391156 4.395230 5.867289 4.379949 6.166946 5.296879 6.599075 3.563586 5.387771 6.834506 8.059055 5.875267 2.151903 5.327305 7.217104 6.287345 7.969199 0.000000 1.827003 7.108601 7.578633 6.999498 8.377538 6.670899 7.230117 5.156275 6.697328 5.371992 8.784644 7.606498 4.350653 9.547803 9.396769 2.828602 8.362680 2.426001 2.425670 1.408831 1.406352 7.543912 0.000000 8.803079 2.522362 4.643069 5.484506 6.557185 2.137302 1.109738 2.765584 2.194954 3.004139 2.157818 3.474609 2.900877 2.791248 2.771543 4.281258 5.430863 5.423895 4.798638 6.700605 6.203099 6.517847 7.007324 0.000000 6.684979 3.017590 2.666167 2.484338 4.134823 2.209877 3.419213 1.106425 3.392717 2.200011 4.753610 2.672479 2.176390 5.429307 5.914011 2.739470 3.693708 2.851707 3.969492 4.108622 4.960418 3.465944 4.992445 3.822443 0.000000 8.372360 4.472631 5.498337 5.930039 7.651423 3.357941 2.211625 3.253585 1.103336 2.224156 3.090572 4.229413 3.740779 4.460501 2.996569 4.548370 6.660292 5.715870 4.629210 6.724249 5.821271 7.209075 6.747020 2.398181 4.222569 0.000000 9.139069 4.385171 4.522639 4.954068 6.761777 3.023988 2.200298 3.269863 1.107345 2.211092 2.666282 3.200250 4.384840 4.174191 3.007968 5.286581 5.766563 6.162320 5.707219 7.235983 6.850842 6.286293 7.518350 3.064892 3.967506 1.770824 0.000000 7.257845 4.391882 3.807053 3.594557 5.762036 2.983576 3.244984 2.200046 2.212131 1.104883 4.382453 3.121200 3.466490 5.613775 5.131107 3.864160 5.159954 4.348457 4.473126 5.278072 5.384162 4.914228 5.716641 3.945938 2.362189 2.967267 2.344342 0.000000 6.210473 4.544517 4.959093 4.862448 6.815523 3.374975 3.308414 2.205198 2.230507 1.103716 4.708990 4.208971 2.640076 5.897950 5.173207 2.764825 6.184197 3.673936 2.952123 4.517532 3.948744 6.064589 4.610038 3.516941 2.780101 2.392433 2.944672 1.768792 0.000000 10.929286 3.719394 4.145370 5.166636 6.230206 2.941661 2.178472 4.179864 2.831131 3.996136 1.112493 2.738251 5.246190 2.176986 2.156944 6.562371 4.967970 7.384996 7.264123 8.672656 8.571655 6.257938 9.181013 3.074062 4.835636 3.508827 2.479237 4.226926 4.948458 0.000000 9.254495 3.427511 2.084038 2.601327 4.282323 2.204666 2.827116 2.792641 2.851693 2.794406 3.299307 1.101622 4.313420 4.182242 4.538732 5.294915 3.369372 5.667481 6.263514 6.860230 7.367574 3.859796 7.606361 3.860327 2.845834 3.948016 2.604618 2.469646 3.880523 2.750044 0.000000 10.373226 2.695315 2.085405 3.330279 4.013561 2.183234 2.798766 3.526733 3.655064 4.010067 2.700322 1.102089 4.754059 2.925105 4.197071 6.038714 2.743717 6.484156 7.100163 7.815508 8.341505 4.199020 8.632001 3.689060 3.734389 4.664466 3.562857 4.053589 5.096834 2.240660 1.793929 0.000000 6.628858 2.482201 4.265199 4.618019 5.341418 2.772162 3.606864 2.184670 4.182384 3.526325 4.973395 4.080841 1.107278 5.191795 5.967615 2.162508 4.751647 2.823072 3.305594 4.168009 4.515064 5.213508 4.834286 3.237502 2.559669 4.614711 5.148721 4.326769 3.722213 5.563184 4.692993 4.785367 0.000000 6.636668 3.126113 5.043221 5.428994 6.610201 2.862057 2.891107 2.192570 3.122318 2.779815 4.344731 4.362444 1.106022 4.915478 4.945197 2.162457 5.834718 3.457054 2.642319 4.628493 4.053087 6.336455 4.840118 2.292059 3.091088 3.195506 4.216377 3.831663 2.712185 5.065796 4.706387 5.024036 1.767929 0.000000 8.608114 0.992536 2.682088 3.585140 3.655412 2.029622 3.330070 2.687242 4.413207 4.125434 4.178780 2.726089 2.946531 3.980188 5.563605 4.211771 2.762790 4.527859 5.465770 5.920788 6.675513 4.002058 6.842486 3.404659 2.808309 5.197941 5.053595 4.634160 4.850498 4.533159 3.716372 3.108505 2.313089 3.473028 0.000000 11.235499 3.165336 5.394652 6.638747 7.004978 3.581552 2.866387 4.888365 4.312336 5.350369 2.193567 4.310705 5.116679 1.106292 2.778991 6.613155 5.695661 7.602730 7.264518 8.963794 8.678952 7.432836 9.417555 2.615155 5.732489 4.587886 4.716297 6.079631 6.053457 3.100143 4.971530 3.818961 4.988693 4.633854 4.089476 0.000000 12.442116 4.109414 5.458318 6.763715 7.089513 4.228855 3.544927 5.709451 4.793678 5.968918 2.194079 4.336643 6.337183 1.106263 2.759704 7.829844 5.733450 8.717989 8.553334 10.093284 9.952998 7.561610 10.627286 3.803269 6.424334 5.215276 4.786367 6.442793 6.834005 2.505119 4.842686 3.498454 6.294433 5.991722 4.969529 1.789619 0.000000 11.202757 2.468236 3.971758 5.323075 5.467768 2.902354 2.855444 4.446767 4.321418 5.097412 2.218909 3.072879 5.065490 1.102482 3.511674 6.570868 4.123921 7.294859 7.495365 8.698902 8.872475 6.003072 9.382169 3.145058 5.022051 4.980700 4.538956 5.581781 6.015699 2.572212 3.886705 2.350938 4.850686 4.955297 3.233544 1.770594 1.797148 0.000000 10.930765 4.674246 6.501363 7.470766 8.530113 4.290936 2.796099 5.130808 3.385837 4.832692 2.198027 5.106854 5.400503 2.814382 1.107473 6.654808 7.261984 7.882522 6.874417 9.083698 8.217777 8.574763 9.208274 2.563442 6.166143 3.091965 3.661617 5.582132 5.279851 3.088508 5.259063 4.879499 5.775688 4.623541 5.657381 2.609396 3.164931 3.827243 0.000000 12.226590 5.329871 6.563368 7.610619 8.590551 4.855465 3.513094 5.953983 4.059886 5.581436 2.196921 5.146475 6.589489 2.730310 1.105692 7.900806 7.276000 8.997897 8.271607 10.243483 9.607916 8.700947 10.494603 3.771910 6.850027 4.052997 3.852510 6.058439 6.237559 2.516795 5.184906 4.630050 6.933326 6.003065 6.296113 3.065829 2.497101 3.765703 1.786384 0.000000 10.841234 5.170104 6.203901 6.995235 8.396876 4.301955 2.820969 5.001046 2.698780 4.259467 2.217602 4.736753 5.675016 3.508931 1.104308 6.789035 7.187812 7.919669 7.006844 9.052956 8.260385 8.230305 9.181952 3.177975 5.930510 2.481945 2.461613 4.726876 4.770353 2.502649 4.515333 4.592911 6.271213 5.081345 6.090613 3.820461 3.762429 4.392717 1.789132 1.785976 0.000000 10.744266 3.154054 2.180894 3.314814 2.180593 3.654137 4.880449 4.668503 5.912061 5.780976 5.036227 2.925600 5.511555 4.589273 6.578733 6.655260 1.086714 6.669311 7.976765 7.966762 9.102837 3.213822 9.074974 5.404904 4.418070 6.910554 6.072460 5.832333 6.752772 4.845616 3.860161 2.710271 5.033929 6.086462 2.788909 5.174516 5.137457 3.536586 7.035007 6.971127 7.143188 0.000000 4.962238 4.517546 4.562061 4.059382 5.027120 4.334442 5.494742 3.108158 5.495023 4.153204 6.933761 4.994215 2.765086 7.398869 8.015280 2.183841 5.097588 1.096889 3.432596 2.164379 3.922320 4.369791 3.415924 5.510881 2.471785 6.055733 6.243250 4.405345 4.133416 7.190944 5.288132 5.985493 2.742485 3.822998 3.945225 7.451300 8.462253 6.915019 8.036407 9.007627 8.070147 5.831368 0.000000 4.965689 5.471590 6.913316 6.915777 8.394621 4.989721 4.872683 3.829966 4.412440 3.751410 6.318649 6.320500 2.770250 7.127656 6.566740 2.178600 7.832845 3.431155 1.096618 3.920802 2.169128 7.837093 3.416452 4.350918 4.440592 4.073708 5.416174 4.624063 2.924192 6.966427 6.376547 7.123851 3.574121 2.391770 5.680516 6.818878 8.154144 7.285081 6.163675 7.662555 6.386381 8.256216 4.345422 0.000000 2.925373 6.972077 6.850566 6.052567 7.113198 6.666853 7.640080 5.244752 7.305900 5.826860 9.149889 7.295857 4.741439 9.763251 10.063172 3.462830 7.420407 2.185202 3.918116 1.093897 3.446387 6.250118 2.177491 7.597678 4.655047 7.666648 8.024997 5.937842 5.410019 9.397689 7.381977 8.344213 4.919120 5.598056 6.436706 9.768146 10.835715 9.360793 10.026982 11.111803 9.953181 8.235483 2.501077 5.014641 0.000000 2.925606 7.630088 8.599895 8.246674 9.790295 7.114210 7.209643 5.705286 6.533105 5.549129 8.697104 8.263439 4.749094 9.564427 8.956284 3.463148 9.512852 3.919285 2.188011 3.447204 1.093795 9.023287 2.175980 6.808263 5.941835 6.223373 7.401428 6.102106 4.554250 9.230353 8.198828 9.198435 5.432343 4.742815 7.629607 9.300480 10.601828 9.642504 8.603848 10.056322 8.647330 10.102751 5.016063 2.507312 4.345446 0.000000 8.777353 5.617901 3.198969 2.143158 2.186848 5.332654 6.796377 5.091095 6.952858 5.928152 7.603517 4.557561 6.015977 7.900591 9.031030 6.263006 3.200321 5.498548 7.568093 6.251491 8.150034 1.086625 7.552020 7.430138 4.069596 7.966390 7.064873 5.451382 6.581497 7.246849 4.721548 5.244604 5.875016 7.029267 4.928550 8.483656 8.637461 7.083175 9.543104 9.701331 9.135996 4.231482 4.528584 8.294314 6.035450 9.204998 0.000000 0.3316381 0.1233528 0.0973640 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= 270 270 270 271 272 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15623 LenP2D= 48854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 268 268 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1397.97880327320 -1398.06689565902 -0.088092385824 -1398.39989160037 -0.332995941348 -1398.41144838683 -0.011556786454 -1398.45405801436 -0.042609627537 -1398.45660445385 -0.002546439483 -1398.45687754798 -0.000273094131 -1398.45691152154 -0.000033973560 -1398.45691516082 -0.000003639279 -1398.45729205226 -0.000376891446 -1398.45729290098 -0.000000848723 -1398.45729264263 0.000000258350 -1398.45729314145 -0.000000498813 -1398.45729314816 -0.000000006710 -1398.45729314937 -0.000000001211 -1398.45729314956 -0.000000000196 -1398.45729314953 0.000000000030 -1398.45729315 17 1.394414780822e+03 -7.500465936070e+03 2.595572118735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11264617e+00 -1.03703582e+00 -2.01060742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 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 -0.045664122 0.007226745 -0.009379795 0.012992080 -0.004378094 0.028244066 0.039743252 -0.050844444 0.007601906 -0.023918785 0.001044058 -0.027308945 -0.017000529 0.039179072 0.007783770 -0.009403914 -0.009006813 -0.010110509 0.008739079 -0.000157006 -0.007775384 -0.011343135 -0.005618466 -0.006618362 -0.001626242 -0.007103447 -0.002886309 0.000429670 0.006861273 -0.014567923 0.003184437 -0.000905716 0.007128928 0.008814344 0.002382004 -0.010785348 -0.001171586 -0.002478166 0.013071822 0.013266869 -0.000413239 0.003719981 0.003997901 -0.003744100 -0.002325111 0.030290048 -0.009870369 0.005157657 0.029359967 -0.012661726 0.025536330 -0.007687217 0.008933113 0.001104210 -0.011643185 -0.006324504 -0.004964700 -0.004584248 0.013895428 0.005848008 -0.006344688 -0.011023930 -0.008547263 -0.036754422 0.036446846 -0.015597514 0.029938773 -0.004915325 0.005637340 -0.002058640 0.001741826 0.006670111 -0.000347346 0.010827651 -0.002178977 0.002056289 -0.005527818 -0.001106809 0.006731849 -0.000877164 -0.003217527 -0.002936649 0.003262865 -0.005103317 -0.009136598 -0.000409818 0.002262668 0.000705478 0.005684305 -0.008000347 -0.001563231 -0.002928416 -0.003701405 0.005555270 -0.006333485 0.003827013 0.005314813 0.003454876 0.005316599 0.003239953 -0.005744397 -0.001091273 -0.010002983 0.014081683 0.006974757 -0.003731218 -0.000873285 0.004704542 0.007906411 -0.002761737 0.000093469 -0.004473431 0.005350345 0.002854730 -0.002853446 -0.004484719 0.005360944 0.006779307 -0.000880249 0.000823382 -0.002950886 -0.003001798 -0.005589225 0.003755606 -0.000952148 0.001626644 0.003673617 0.003416022 0.003772186 0.003905828 -0.004633477 -0.000949067 -0.004923753 0.003826059 0.001027012 -0.005095454 -0.002287974 -0.002762122 -0.003165134 0.003527664 -0.001580842 0.050844444 0.012271590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.48940575795 -1398.48943072386 -0.000024965906 -1398.48943071546 0.000000008401 -1398.48943087662 -0.000000161161 -1398.48943089883 -0.000000022209 -1398.48943090074 -0.000000001906 -1398.48943090089 -0.000000000156 -1398.48943090086 0.000000000029 -1398.48943090091 -0.000000000049 -1398.48943090 9 1.392520504210e+03 -7.393925666177e+03 2.543517523894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 4160749568 MDV= 3318279172 LenX= 3318279172 LenY= 3318196935 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700950 -18.776573 -14.099621 -14.044618 -14.011550 -9.977949 -9.975496 -9.967525 -9.960360 -9.956716 -9.925638 -9.922398 -9.922299 -9.918660 -9.917875 -9.912468 -9.911170 -9.911042 -9.907912 -9.901022 -9.898348 -9.887204 -9.879998 -9.179973 -7.005684 -6.992025 -6.991713 -1.006170 -0.946888 -0.844048 -0.810132 -0.789664 -0.777909 -0.763726 -0.727324 -0.699749 -0.691078 -0.685581 -0.650728 -0.632882 -0.614710 -0.599430 -0.581042 -0.566016 -0.555514 -0.537158 -0.536062 -0.518549 -0.506439 -0.487977 -0.466136 -0.460735 -0.449221 -0.436648 -0.426559 -0.419956 -0.416981 -0.408443 -0.399417 -0.393874 -0.390014 -0.385149 -0.379574 -0.377863 -0.364524 -0.361971 -0.355452 -0.349778 -0.342994 -0.337542 -0.324000 -0.322249 -0.317725 -0.310664 -0.300434 -0.297189 -0.290367 -0.287310 -0.282344 -0.279425 -0.276924 -0.271228 -0.267222 -0.263320 -0.251827 -0.240378 -0.237371 -0.231867 -0.215480 -0.056489 -0.052789 -0.046158 -0.015383 -0.013559 0.026502 0.054157 0.064463 0.070951 0.076025 0.081645 0.087595 0.090543 0.092770 0.097769 0.107257 0.109637 0.113070 0.120545 0.122840 0.125828 0.127952 0.133405 0.137260 0.140953 0.144342 0.147686 0.153463 0.158756 0.165011 0.170150 0.172094 0.178254 0.185900 0.187536 0.191776 0.193323 0.198621 0.201696 0.205742 0.216174 0.221644 0.226788 0.228820 0.237775 0.247725 0.252141 0.260892 0.267907 0.271040 0.276399 0.278991 0.283656 0.293384 0.298001 0.303135 0.307356 0.309343 0.311937 0.320842 0.324577 0.327491 0.337667 0.341408 0.343707 0.351956 0.353462 0.358021 0.359915 0.372859 0.373909 0.376598 0.381210 0.389710 0.390849 0.396918 0.401373 0.406390 0.413090 0.418933 0.427841 0.431549 0.438338 0.444968 0.449472 0.464713 0.473565 0.478419 0.484925 0.493086 0.495336 0.498528 0.513022 0.517873 0.527945 0.534237 0.542800 0.558169 0.568735 0.588118 0.591451 0.602147 0.610155 0.615026 0.618939 0.629950 0.647755 0.660970 0.686222 0.691027 0.695264 0.706607 0.723945 0.735647 0.745071 0.750266 0.755608 0.781994 0.788582 0.802498 0.817837 0.827704 0.835211 0.879208 0.887054 0.892290 0.905637 0.926057 0.931190 0.941254 0.950150 0.963483 0.986673 0.997069 0.999317 1.010440 1.032059 1.040485 1.045634 1.049305 1.065011 1.074564 1.087950 1.104479 1.113229 1.136874 1.142453 1.153936 1.159414 1.166552 1.182107 1.206310 1.210496 1.212234 1.242389 1.258960 1.266307 1.273541 1.302576 1.309301 1.343581 1.355097 1.371917 1.410060 1.444556 1.460316 1.492665 1.500831 1.564324 1.791525 5.877021 5.907566 5.912339 8.804675 22.304886 22.428524 22.451105 22.459512 22.514720 22.557622 22.563730 22.597205 22.613768 22.647538 22.649667 22.654564 22.678465 22.687613 22.702185 22.711970 22.721752 22.770207 31.405353 31.457582 31.478072 41.558848 217.705583 137.016903 29.117168 22.045086 22.048229 22.047597 15.954710 15.959637 15.956669 15.955740 15.954366 15.955419 15.954653 15.954864 15.954790 15.954607 15.956792 15.957866 15.958715 15.955912 15.957738 15.957159 15.956646 15.956643 21.398072 20.479131 20.497492 20.497497 1.860738 2.480543 2.053243 1.836601 1.898084 1.683946 2.077624 1.455019 1.714084 1.610076 1.667585 1.699816 1.538057 1.362611 1.620142 1.660654 1.438266 1.674704 1.483834 1.461628 1.349098 1.251796 1.472197 1.302211 1.185336 1.312554 1.278335 1.374020 1.167465 1.353736 1.229443 1.374901 1.318381 1.210571 1.316923 1.219236 1.196013 1.235772 1.190401 1.452078 1.233402 1.249738 1.050833 1.412797 1.371496 1.509145 1.492055 1.401136 1.309027 1.357848 1.578890 1.693820 1.451202 1.596715 1.599433 2.372135 1.719794 1.555076 1.239471 2.003686 1.961898 1.672834 1.953397 1.376587 1.556268 2.034232 2.439471 1.626198 1.526704 1.278581 1.247342 1.715480 1.497763 1.196207 1.334993 1.332761 1.397868 1.332761 1.374013 1.270156 1.180070 1.285471 1.218857 1.232165 1.245966 1.483671 1.470931 1.346939 1.269049 1.441414 1.374859 1.334862 1.080142 1.352935 1.416401 1.454902 1.277174 1.260338 1.301491 1.094479 1.341860 1.440538 1.411264 1.571183 1.538547 1.538096 1.460262 1.388318 1.221262 1.454808 1.535313 1.340153 1.680553 1.470886 1.431250 1.633171 1.515122 1.465180 1.635561 1.647831 1.634994 1.569920 1.551015 1.751533 1.874277 1.809340 1.836410 1.736061 1.571292 1.827168 1.747136 2.010801 2.203147 1.895008 1.955343 1.738592 2.018840 2.148306 1.874206 1.992547 2.311861 1.736522 2.297323 2.135483 2.303092 2.439637 2.388736 2.476209 2.646923 2.619126 2.059311 2.081006 2.359271 2.233428 2.477452 2.112800 2.025554 2.283936 2.090915 1.931573 2.080566 1.924802 2.073963 1.946241 2.539193 2.838042 2.205906 2.576188 2.122787 2.264469 2.463617 2.392665 2.865257 2.151677 2.551714 2.407583 2.464254 2.341292 2.460053 2.583274 2.592455 2.542621 2.403432 2.492045 2.521935 2.804214 2.831898 2.640252 2.680355 2.905187 2.935035 2.971142 2.963608 3.052843 3.011991 2.900559 2.916824 3.030034 2.985346 2.885193 2.960366 3.042190 2.898563 3.017893 2.898324 2.844936 2.761834 2.818888 2.702881 2.750974 2.648952 2.780283 2.894365 2.732508 2.911433 2.911908 2.836990 2.851208 2.967443 2.968142 2.891822 3.096298 2.937114 3.366365 2.921306 3.429122 3.258400 3.090885 3.388927 3.226504 3.154483 5.148155 16.519460 16.515803 16.580838 34.857210 57.407053 57.401451 57.413217 57.405959 57.409340 57.409286 57.408183 57.402184 57.405118 57.399396 57.396391 57.401266 57.388818 57.393071 57.377765 57.396195 57.389137 57.383419 80.094375 80.055447 80.064800 105.843934 561.914006 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97454 1.01048 1.08701 0.92817 1.78294 1.80327 1.80137 0.22889 0.22728 0.22799 0.67078 0.92978 0.89948 0.58959 0.97197 0.96203 1.13235 0.85939 0.94185 0.94445 1.26388 1.13875 1.03437 0.46206 0.34839 0.32770 1.15935 0.83089 0.84632 0.67895 1.01364 1.00873 1.01532 0.21586 0.14825 0.19841 1.16012 0.82999 0.91367 0.83306 0.86921 0.95192 0.99027 0.16145 0.07889 0.26173 1.15991 0.83025 0.89947 0.76042 0.88115 1.05318 0.95408 0.11592 0.25017 0.19962 1.17454 0.81373 0.73624 0.55205 0.89631 0.88469 0.70077 0.02426 0.03312 -0.04522 1.17435 0.81398 0.72162 0.59019 0.87601 0.84527 0.88925 0.02794 0.04686 0.08465 1.17434 0.81393 0.71817 0.63185 0.84614 0.91079 0.85548 0.02830 0.14719 0.02961 1.17430 0.81422 0.72002 0.64086 0.86971 0.90963 0.87570 0.15297 0.21263 0.14912 1.17429 0.81415 0.71911 0.65895 0.89233 0.88007 0.88609 0.15076 0.17879 0.16285 1.17435 0.81410 0.72276 0.57822 0.85415 0.86981 0.88122 0.08549 0.03664 0.08746 1.17428 0.81407 0.73027 0.70237 0.93087 0.76063 0.95990 0.17049 0.03942 0.22659 1.17425 0.81406 0.71835 0.71450 0.85753 0.92511 0.89563 0.08572 0.26976 0.16844 1.17425 0.81429 0.72374 0.70107 0.90297 0.92635 0.87644 0.18771 0.24819 0.15038 1.17426 0.81427 0.72322 0.71164 0.91710 0.86645 0.91838 0.22036 0.14461 0.24233 1.17441 0.81394 0.75534 0.39794 0.89854 0.91250 0.76434 -0.14176 -0.30454 0.17820 1.17438 0.81429 0.78091 0.42328 0.90111 0.82476 0.85856 0.16897 0.11889 0.14754 1.17438 0.81402 0.75170 0.55580 0.90793 0.93297 0.77286 0.07852 0.15412 0.23802 1.17440 0.81403 0.75249 0.55906 0.90603 0.93160 0.77200 0.10570 0.18012 0.24669 1.17438 0.81408 0.75277 0.52720 0.91296 0.92694 0.77666 0.03590 0.08263 0.21915 1.17438 0.81408 0.75308 0.51999 0.91234 0.92455 0.77937 0.04408 0.06591 0.22530 1.17443 0.81425 0.79000 0.44988 0.87706 0.87295 0.82883 0.18275 0.12383 0.17885 1.17451 0.81399 0.75030 0.64993 0.74902 0.95520 0.82625 -0.03080 -0.01411 0.23512 0.51414 0.23548 0.51627 0.19887 0.51679 0.25425 0.51595 0.25844 0.51565 0.24269 0.51462 0.25229 0.51911 0.27930 0.51040 0.22599 0.51180 0.23238 0.51089 0.27571 0.51537 0.25803 0.48714 0.16842 0.50950 0.27757 0.51132 0.28716 0.51151 0.25273 0.51011 0.28119 0.51086 0.27427 0.51422 0.25314 0.50888 0.19872 0.51507 0.24963 0.51566 0.24549 0.51181 0.23429 0.51189 0.23466 0.51087 0.22321 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 Cl O N N N 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 -0.063413 -0.453197 -0.115722 -0.050323 -0.104176 0.229509 -0.070117 -0.155798 -0.519164 -0.517386 -0.104198 -0.508884 -0.623354 -0.705397 -0.732611 0.551095 -0.212694 -0.380332 -0.442110 -0.222658 -0.213082 -0.292822 -0.109410 0.250381 0.284863 0.228963 0.225610 0.241661 0.233090 0.201585 0.263606 0.255814 0.213402 0.226604 0.344443 0.212935 0.201516 0.235757 0.208700 0.214864 0.232639 0.292393 0.235292 0.238847 0.253901 0.253455 0.265923 0.00000 1.20940092e+00 -9.92229993e-01 -1.87063116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0740 -2.5220 -0.4755 4.0045 -158.0236 -151.0378 -150.5504 -6.1787 -4.3379 -0.1409 -4.8196 2.1661 2.6536 -6.1787 -4.3379 -0.1409 249.1062 -48.6960 5.2175 -29.0170 32.3423 0.0247 37.1753 16.2247 -17.4976 1.6133 -10673.0158 -4097.3193 -764.5852 -369.9832 -179.5691 -457.5325 -199.9121 -146.0203 -6.9839 -2216.7147 -1843.2958 -779.7335 12.4925 -44.2811 -105.3381 0 -1398.4894309 3.944E-9 1.796E-5 -3.5832843,1.610429,1.9728553,-4.5936793,-3.2251225,-0.1047333 C01 [X(C18H24Cl1N3O1)] 1.2094009 -0.99223 -0.1870631 @ -0.000025948 0.000005224 -0.000013043 0.000004842 -0.000000733 -0.000009547 0.000056637 0.000004985 0.000079316 -0.000064250 0.000028950 -0.000058326 0.000017052 0.000009330 0.000023141 -0.000015029 -0.000011495 -0.000004053 -0.000021120 0.000022834 0.000015872 0.000050277 0.000001885 -0.000035457 0.000019775 -0.000015794 -0.000026077 -0.000013797 0.000020966 0.000037886 -0.000007572 -0.000003833 -0.000008507 -0.000015006 -0.000008452 0.000030975 0.000007671 0.000003039 0.000013542 -0.000033213 0.000007784 0.000002719 0.000002308 -0.000006921 0.000016251 -0.000048166 -0.000023600 -0.000025201 -0.000006370 -0.000026054 -0.000026128 0.000025383 0.000022263 0.000009502 0.000033069 -0.000009633 0.000010701 -0.000015691 0.000003704 -0.000001633 -0.000018152 0.000009624 -0.000009998 0.000000614 -0.000030840 -0.000007591 0.000022912 -0.000003155 0.000000509 -0.000005971 0.000006024 0.000003300 -0.000008987 0.000005663 -0.000004167 0.000002016 -0.000007655 0.000000567 -0.000001240 -0.000000873 0.000001606 -0.000004582 0.000012999 -0.000016868 0.000008521 -0.000006929 -0.000005612 0.000006768 -0.000004913 -0.000000481 0.000003512 -0.000006920 -0.000007770 0.000013378 0.000005086 -0.000004382 -0.000013049 0.000009955 0.000010135 0.000007065 0.000005192 0.000010341 0.000014284 -0.000014568 0.000004266 0.000008646 -0.000016785 0.000003470 0.000020725 -0.000001086 0.000010169 -0.000003491 0.000009742 -0.000001801 0.000000117 -0.000007704 -0.000001014 0.000004220 -0.000001110 0.000003539 0.000001531 -0.000003337 -0.000002788 0.000000468 0.000007171 0.000010468 -0.000003439 0.000000789 -0.000004614 -0.000004652 0.000004121 -0.000014244 -0.000000598 0.000005388 -0.000006329 -0.000003261 -0.000003694 -0.000004337 0.000001793 0.000003365 0.000001694 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000086211 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11721.inp" -scrdir="/scratch/" chk=000086211-Freq.chk nprocshared=8 mem=31GB #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 000086211 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 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000485 0.000090 0.083428 0.024832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.793161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.3981652561 286 660 286 89 89 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 47 47 47 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.917650 0.000000 9.214510 2.944553 0.000000 8.491711 3.993981 1.403511 0.000000 9.851874 4.348811 2.246886 2.323988 0.000000 8.464420 1.476039 2.528130 3.377751 4.498064 0.000000 9.015005 2.470790 3.896057 4.743210 5.978950 1.563623 0.000000 6.930127 2.547939 3.106649 3.317418 4.861161 1.568312 2.463594 0.000000 8.379050 3.737638 4.423691 4.879476 6.604664 2.449793 1.560781 2.498575 0.000000 7.033849 3.772745 3.979329 4.032666 5.968653 2.447349 2.514695 1.556818 1.564849 0.000000 10.565136 3.245077 4.468476 5.532700 6.515598 2.680761 1.555775 3.920911 2.604704 3.870681 0.000000 9.323330 2.464075 1.469198 2.500590 3.680591 1.560112 2.574977 2.581466 3.153085 3.129811 3.061685 0.000000 6.177647 2.888396 4.344292 4.561056 5.742087 2.598044 3.187144 1.558289 3.383206 2.590164 4.698268 3.941744 0.000000 11.366963 3.070869 4.727723 6.004000 6.433053 3.220180 2.591091 4.679512 3.988974 5.052648 1.548644 3.581276 5.240804 0.000000 11.125161 4.595222 5.953224 6.920722 8.048063 4.004734 2.545232 4.966548 3.038560 4.562983 1.550142 4.508473 5.551616 2.528615 0.000000 4.655602 4.336851 5.299315 5.136865 6.460014 3.956584 4.535934 2.564450 4.336819 3.184494 6.085080 5.103703 1.522065 6.740676 6.825891 0.000000 9.977845 3.258141 1.381566 2.276490 1.356840 3.435444 4.826308 4.153900 5.616707 5.239933 5.226544 2.576753 5.119340 5.086226 6.770909 6.102135 0.000000 4.109251 4.925804 5.295231 4.835435 6.028964 4.618377 5.523242 3.206620 5.336941 3.976189 7.043727 5.476805 2.557215 7.634056 7.951006 1.420308 5.975185 0.000000 4.110452 5.442369 6.569404 6.398343 7.853091 4.976121 5.187013 3.618355 4.741140 3.745689 6.712842 6.197311 2.562294 7.489605 7.169508 1.417635 7.451367 2.433575 0.000000 2.797868 6.336980 6.534984 5.888148 7.107225 5.983286 6.814398 4.510800 6.450273 5.025433 8.352344 6.776606 3.862546 9.010968 9.175163 2.470026 7.212044 1.411426 2.824246 0.000000 2.796601 6.753373 7.616697 7.241202 8.725290 6.269168 6.544901 4.817809 5.964053 4.845503 8.075268 7.379534 3.868857 8.890723 8.502570 2.471059 8.489826 2.825510 1.414626 2.458644 0.000000 8.937599 4.640729 2.151084 1.364234 1.391156 4.395231 5.867290 4.379950 6.166947 5.296879 6.599075 3.563586 5.387771 6.834507 8.059055 5.875268 2.151903 5.327305 7.217105 6.287345 7.969199 0.000000 1.827003 7.108601 7.578633 6.999498 8.377538 6.670899 7.230118 5.156274 6.697328 5.371992 8.784645 7.606499 4.350653 9.547803 9.396769 2.828602 8.362680 2.426001 2.425670 1.408831 1.406353 7.543913 0.000000 8.803079 2.522362 4.643069 5.484506 6.557186 2.137302 1.109738 2.765584 2.194954 3.004139 2.157819 3.474609 2.900877 2.791248 2.771542 4.281258 5.430863 5.423895 4.798638 6.700605 6.203099 6.517848 7.007324 0.000000 6.684978 3.017590 2.666168 2.484338 4.134823 2.209877 3.419213 1.106426 3.392718 2.200011 4.753611 2.672480 2.176390 5.429307 5.914011 2.739470 3.693708 2.851706 3.969492 4.108622 4.960418 3.465944 4.992445 3.822443 0.000000 8.372360 4.472631 5.498337 5.930038 7.651423 3.357941 2.211625 3.253584 1.103335 2.224156 3.090573 4.229413 3.740779 4.460502 2.996570 4.548370 6.660292 5.715869 4.629210 6.724249 5.821271 7.209076 6.747019 2.398181 4.222569 0.000000 9.139068 4.385170 4.522638 4.954068 6.761777 3.023988 2.200297 3.269862 1.107345 2.211092 2.666283 3.200250 4.384840 4.174191 3.007969 5.286581 5.766562 6.162319 5.707218 7.235982 6.850841 6.286293 7.518350 3.064892 3.967506 1.770823 0.000000 7.257845 4.391882 3.807053 3.594557 5.762036 2.983577 3.244984 2.200047 2.212131 1.104883 4.382453 3.121200 3.466490 5.613775 5.131107 3.864161 5.159954 4.348457 4.473127 5.278072 5.384163 4.914228 5.716642 3.945938 2.362190 2.967267 2.344341 0.000000 6.210473 4.544516 4.959092 4.862448 6.815523 3.374975 3.308414 2.205197 2.230506 1.103715 4.708990 4.208971 2.640076 5.897949 5.173207 2.764826 6.184196 3.673935 2.952124 4.517532 3.948744 6.064589 4.610039 3.516941 2.780101 2.392432 2.944671 1.768791 0.000000 10.929286 3.719395 4.145370 5.166637 6.230206 2.941661 2.178472 4.179865 2.831131 3.996136 1.112493 2.738251 5.246190 2.176987 2.156943 6.562371 4.967971 7.384996 7.264123 8.672656 8.571655 6.257938 9.181013 3.074062 4.835637 3.508828 2.479237 4.226926 4.948457 0.000000 9.254495 3.427512 2.084039 2.601328 4.282323 2.204666 2.827115 2.792641 2.851693 2.794406 3.299307 1.101623 4.313420 4.182242 4.538731 5.294915 3.369373 5.667480 6.263514 6.860230 7.367574 3.859797 7.606361 3.860327 2.845834 3.948015 2.604617 2.469645 3.880522 2.750044 0.000000 10.373226 2.695315 2.085404 3.330279 4.013561 2.183233 2.798766 3.526733 3.655064 4.010067 2.700322 1.102089 4.754059 2.925105 4.197070 6.038714 2.743717 6.484155 7.100163 7.815508 8.341505 4.199020 8.632001 3.689060 3.734389 4.664466 3.562857 4.053589 5.096833 2.240661 1.793930 0.000000 6.628859 2.482200 4.265199 4.618019 5.341418 2.772162 3.606865 2.184671 4.182384 3.526325 4.973395 4.080841 1.107279 5.191794 5.967615 2.162509 4.751647 2.823072 3.305595 4.168010 4.515064 5.213508 4.834287 3.237502 2.559669 4.614711 5.148721 4.326770 3.722214 5.563184 4.692993 4.785367 0.000000 6.636668 3.126113 5.043221 5.428993 6.610201 2.862057 2.891107 2.192569 3.122318 2.779814 4.344731 4.362444 1.106022 4.915477 4.945197 2.162457 5.834718 3.457053 2.642319 4.628493 4.053087 6.336455 4.840118 2.292059 3.091088 3.195505 4.216376 3.831663 2.712185 5.065796 4.706387 5.024035 1.767930 0.000000 8.608114 0.992536 2.682087 3.585140 3.655412 2.029621 3.330070 2.687242 4.413207 4.125434 4.178780 2.726090 2.946530 3.980188 5.563604 4.211771 2.762790 4.527858 5.465770 5.920788 6.675513 4.002058 6.842485 3.404659 2.808308 5.197940 5.053594 4.634160 4.850498 4.533159 3.716372 3.108504 2.313088 3.473027 0.000000 11.235499 3.165337 5.394652 6.638748 7.004978 3.581552 2.866387 4.888365 4.312337 5.350369 2.193567 4.310705 5.116679 1.106292 2.778991 6.613155 5.695662 7.602730 7.264518 8.963794 8.678952 7.432836 9.417555 2.615155 5.732490 4.587887 4.716297 6.079631 6.053457 3.100144 4.971531 3.818962 4.988693 4.633854 4.089476 0.000000 12.442115 4.109415 5.458317 6.763715 7.089513 4.228855 3.544927 5.709451 4.793678 5.968918 2.194079 4.336643 6.337183 1.106263 2.759704 7.829844 5.733450 8.717988 8.553334 10.093284 9.952998 7.561611 10.627286 3.803270 6.424334 5.215277 4.786367 6.442793 6.834005 2.505120 4.842686 3.498454 6.294433 5.991722 4.969529 1.789619 0.000000 11.202757 2.468237 3.971758 5.323076 5.467769 2.902354 2.855445 4.446768 4.321419 5.097413 2.218909 3.072879 5.065490 1.102482 3.511674 6.570869 4.123922 7.294860 7.495365 8.698902 8.872475 6.003073 9.382170 3.145059 5.022052 4.980701 4.538956 5.581781 6.015700 2.572213 3.886706 2.350939 4.850686 4.955297 3.233545 1.770594 1.797147 0.000000 10.930764 4.674246 6.501362 7.470766 8.530113 4.290935 2.796098 5.130807 3.385836 4.832691 2.198027 5.106854 5.400504 2.814382 1.107473 6.654807 7.261984 7.882521 6.874416 9.083698 8.217776 8.574763 9.208274 2.563441 6.166143 3.091965 3.661617 5.582132 5.279850 3.088507 5.259062 4.879499 5.775688 4.623540 5.657381 2.609396 3.164932 3.827243 0.000000 12.226589 5.329871 6.563367 7.610619 8.590551 4.855464 3.513093 5.953983 4.059886 5.581436 2.196920 5.146474 6.589489 2.730310 1.105692 7.900806 7.276000 8.997896 8.271607 10.243483 9.607915 8.700948 10.494603 3.771909 6.850027 4.052997 3.852510 6.058438 6.237558 2.516795 5.184905 4.630050 6.933325 6.003064 6.296113 3.065829 2.497101 3.765703 1.786384 0.000000 10.841234 5.170104 6.203901 6.995236 8.396876 4.301955 2.820968 5.001046 2.698780 4.259467 2.217602 4.736753 5.675016 3.508931 1.104308 6.789035 7.187812 7.919668 7.006844 9.052956 8.260385 8.230306 9.181952 3.177975 5.930511 2.481945 2.461614 4.726876 4.770352 2.502649 4.515333 4.592911 6.271213 5.081344 6.090613 3.820461 3.762429 4.392717 1.789131 1.785976 0.000000 10.744266 3.154055 2.180894 3.314814 2.180592 3.654137 4.880450 4.668503 5.912062 5.780976 5.036228 2.925601 5.511555 4.589274 6.578733 6.655260 1.086714 6.669310 7.976765 7.966761 9.102837 3.213822 9.074973 5.404904 4.418070 6.910554 6.072460 5.832334 6.752772 4.845617 3.860162 2.710272 5.033929 6.086462 2.788909 5.174516 5.137457 3.536587 7.035007 6.971127 7.143188 0.000000 4.962237 4.517546 4.562062 4.059382 5.027120 4.334443 5.494743 3.108158 5.495024 4.153204 6.933761 4.994216 2.765086 7.398869 8.015280 2.183842 5.097588 1.096889 3.432596 2.164378 3.922320 4.369792 3.415923 5.510882 2.471785 6.055733 6.243250 4.405346 4.133416 7.190945 5.288132 5.985493 2.742486 3.822998 3.945225 7.451301 8.462253 6.915020 8.036407 9.007627 8.070147 5.831369 0.000000 4.965689 5.471590 6.913317 6.915778 8.394621 4.989722 4.872684 3.829967 4.412440 3.751410 6.318650 6.320501 2.770250 7.127655 6.566740 2.178600 7.832845 3.431155 1.096618 3.920803 2.169128 7.837094 3.416452 4.350918 4.440592 4.073708 5.416175 4.624064 2.924193 6.966427 6.376548 7.123851 3.574122 2.391770 5.680516 6.818878 8.154144 7.285081 6.163675 7.662555 6.386381 8.256216 4.345422 0.000000 2.925372 6.972077 6.850566 6.052567 7.113198 6.666854 7.640081 5.244752 7.305901 5.826860 9.149890 7.295858 4.741439 9.763251 10.063172 3.462830 7.420407 2.185203 3.918117 1.093897 3.446388 6.250119 2.177491 7.597679 4.655047 7.666648 8.024996 5.937843 5.410019 9.397690 7.381978 8.344213 4.919121 5.598057 6.436707 9.768146 10.835716 9.360794 10.026982 11.111803 9.953182 8.235483 2.501077 5.014642 0.000000 2.925606 7.630088 8.599896 8.246674 9.790296 7.114211 7.209643 5.705286 6.533105 5.549128 8.697104 8.263439 4.749094 9.564427 8.956284 3.463147 9.512852 3.919285 2.188011 3.447205 1.093795 9.023288 2.175980 6.808263 5.941835 6.223373 7.401428 6.102106 4.554250 9.230353 8.198828 9.198435 5.432344 4.742815 7.629606 9.300480 10.601828 9.642504 8.603848 10.056322 8.647330 10.102751 5.016063 2.507312 4.345447 0.000000 8.777353 5.617902 3.198970 2.143159 2.186848 5.332654 6.796378 5.091095 6.952859 5.928152 7.603517 4.557562 6.015977 7.900592 9.031030 6.263007 3.200321 5.498548 7.568093 6.251491 8.150034 1.086625 7.552020 7.430139 4.069596 7.966390 7.064873 5.451382 6.581497 7.246849 4.721549 5.244605 5.875017 7.029266 4.928550 8.483656 8.637461 7.083176 9.543104 9.701331 9.135997 4.231482 4.528584 8.294315 6.035450 9.204998 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3316381 0.1233528 0.0973640 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= 18145 NPrTT= 90654 LenC2= 15623 LenP2D= 48854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 268 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1398.05833567397 -1398.11739809180 -0.059062417835 -1398.41418278324 -0.296784691432 -1398.40777759945 0.006405183788 -1398.48554988550 -0.077772286052 -1398.48855019031 -0.003000304806 -1398.48901475737 -0.000464567061 -1398.48910346420 -0.000088706837 -1398.48911168903 -0.000008224827 -1398.48939348299 -0.000281793955 -1398.48939417733 -0.000000694345 -1398.48939395493 0.000000222404 -1398.48939441879 -0.000000463860 -1398.48939443721 -0.000000018429 -1398.48939443848 -0.000000001265 -1398.48939443873 -0.000000000249 -1398.48939443885 -0.000000000119 -1398.48939444 17 1.392520428780e+03 -7.393924734402e+03 2.543516745927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290681. IVT= 268512 IEndB= 268512 NGot= 4160749568 MDV= 3318278696 LenX= 3318278696 LenY= 3318196459 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035979. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.55D+02 1.04D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.04D+02 2.08D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.39D-01 9.90D-02. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 5.06D-04 2.99D-03. 82 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 7.54D-08 2.62D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 9.00D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.07D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.677 14.804 231.530 23.325 -6.692 150.281 430.546 20.473 419.162 60.829 -17.055 278.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4344.500S 2017-06-13T21:31:57.000+02:00 -100.70097 -18.77659 -14.09963 -14.04461 -14.01156 -9.97796 -9.97550 -9.96754 -9.96036 -9.95672 -9.92565 -9.92241 -9.92231 -9.91867 -9.91788 -9.91247 -9.91116 -9.91103 -9.90792 -9.90102 -9.89835 -9.88719 -9.87999 -9.17999 -7.00570 -6.99204 -6.99173 -1.00617 -0.94690 -0.84405 -0.81014 -0.78966 -0.77791 -0.76373 -0.72732 -0.69975 -0.69108 -0.68559 -0.65073 -0.63289 -0.61471 -0.59943 -0.58104 -0.56602 -0.55552 -0.53716 -0.53607 -0.51856 -0.50644 -0.48798 -0.46615 -0.46073 -0.44922 -0.43665 -0.42656 -0.41996 -0.41699 -0.40845 -0.39942 -0.39388 -0.39002 -0.38515 -0.37957 -0.37787 -0.36452 -0.36197 -0.35546 -0.34979 -0.34300 -0.33754 -0.32401 -0.32225 -0.31773 -0.31067 -0.30044 -0.29719 -0.29037 -0.28731 -0.28235 -0.27943 -0.27693 -0.27123 -0.26722 -0.26333 -0.25183 -0.24038 -0.23738 -0.23187 -0.21548 -0.05649 -0.05279 -0.04616 -0.01538 -0.01357 0.02649 0.05417 0.06446 0.07094 0.07601 0.08164 0.08758 0.09055 0.09276 0.09776 0.10725 0.10961 0.11306 0.12054 0.12284 0.12583 0.12795 0.13341 0.13726 0.14095 0.14434 0.14769 0.15347 0.15874 0.16501 0.17015 0.17208 0.17825 0.18590 0.18753 0.19177 0.19332 0.19862 0.20170 0.20573 0.21617 0.22164 0.22677 0.22881 0.23778 0.24772 0.25214 0.26089 0.26791 0.27103 0.27636 0.27894 0.28365 0.29339 0.29800 0.30313 0.30738 0.30932 0.31194 0.32083 0.32457 0.32749 0.33764 0.34140 0.34371 0.35195 0.35345 0.35800 0.35991 0.37285 0.37391 0.37658 0.38120 0.38971 0.39074 0.39691 0.40137 0.40635 0.41307 0.41891 0.42783 0.43155 0.43834 0.44497 0.44947 0.46471 0.47356 0.47841 0.48492 0.49308 0.49533 0.49852 0.51301 0.51788 0.52795 0.53422 0.54280 0.55817 0.56872 0.58811 0.59144 0.60212 0.61014 0.61503 0.61894 0.62994 0.64776 0.66098 0.68620 0.69103 0.69525 0.70661 0.72398 0.73565 0.74504 0.75024 0.75562 0.78198 0.78855 0.80250 0.81783 0.82772 0.83523 0.87922 0.88706 0.89230 0.90562 0.92605 0.93120 0.94125 0.95016 0.96348 0.98667 0.99705 0.99933 1.01045 1.03204 1.04048 1.04563 1.04930 1.06500 1.07456 1.08795 1.10448 1.11323 1.13686 1.14246 1.15394 1.15941 1.16655 1.18210 1.20632 1.21047 1.21222 1.24240 1.25895 1.26630 1.27355 1.30258 1.30930 1.34357 1.35511 1.37191 1.41006 1.44455 1.46031 1.49267 1.50085 1.56433 1.79150 5.87699 5.90759 5.91235 8.80465 22.30488 22.42852 22.45111 22.45951 22.51471 22.55762 22.56373 22.59721 22.61376 22.64754 22.64968 22.65457 22.67847 22.68761 22.70219 22.71196 22.72175 22.77020 31.40535 31.45758 31.47807 41.55882 217.70557 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 Cl O N N N 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 -0.063438 -0.453121 -0.115595 -0.050360 -0.104162 0.229447 -0.069523 -0.155815 -0.519475 -0.517516 -0.104476 -0.508902 -0.623338 -0.705332 -0.732431 0.551037 -0.212913 -0.380362 -0.442060 -0.222633 -0.213085 -0.292718 -0.109393 0.250269 0.284909 0.228984 0.225643 0.241680 0.233105 0.201586 0.263598 0.255778 0.213407 0.226587 0.344461 0.212924 0.201496 0.235770 0.208664 0.214832 0.232617 0.292468 0.235309 0.238843 0.253903 0.253466 0.265865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C -0.063438 -0.108660 -0.115595 -0.050360 -0.104162 0.229447 0.180746 0.129093 -0.064848 -0.042731 0.097111 0.010475 -0.183344 -0.055143 -0.076319 0.551037 0.079555 -0.145053 -0.203216 0.031270 0.040381 -0.026853 -0.109393 0.00000 -1.10917992e+00 -1.09817318e+00 2.13748492e-01 2.74677497e+02 1.48039442e+01 2.31530200e+02 2.33247126e+01 -6.69197486e+00 1.50280823e+02 -11.9890 -0.0021 -0.0010 -0.0008 2.0602 4.8156 18.3231 25.5342 32.7826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3718 25.4204 32.4265 35.1773 50.7390 65.8431 74.0038 86.8927 102.6843 132.7115 144.3479 159.0258 183.0951 199.8747 223.9280 235.4709 252.4996 278.4215 290.1616 306.3261 334.3978 341.8580 356.2078 362.2951 372.3192 393.5796 408.7582 418.6651 436.9016 496.6844 511.2675 537.8470 584.2294 627.5952 632.8702 645.2493 657.2989 668.2974 706.0871 737.0266 761.8666 794.0011 809.4316 813.9394 828.5910 831.1755 845.9451 856.4602 863.8717 894.0493 905.8095 915.3445 921.2605 942.1715 946.8641 955.4891 962.7346 964.5820 969.9374 999.1635 1001.7742 1014.8039 1046.0737 1066.3306 1071.9062 1073.3016 1081.6776 1107.0971 1115.0321 1131.3432 1137.7428 1166.5833 1178.2942 1182.5034 1184.2502 1185.8466 1200.5830 1214.6721 1226.6912 1238.5318 1253.0863 1258.8760 1280.7644 1286.8249 1292.1159 1293.9580 1300.3334 1307.4586 1313.1407 1316.9381 1321.4171 1338.3829 1357.6131 1361.2921 1378.0096 1383.8349 1385.8026 1396.6964 1402.6580 1421.8945 1454.2267 1461.4663 1465.9152 1470.7877 1476.7308 1478.8802 1485.7536 1488.5264 1496.1440 1586.7978 1601.1945 2939.8775 2971.6982 2979.2368 2981.6668 2988.2044 2990.1754 3004.5618 3017.6632 3042.7887 3048.9238 3051.5681 3062.0879 3069.7316 3074.5420 3079.1104 3093.4443 3110.3602 3125.1437 3128.1922 3166.5373 3169.5321 3244.8602 3255.9427 3527.3357 6.0103 4.0829 5.4599 4.3519 3.0761 3.8467 3.9314 4.0735 2.7165 5.2749 4.7973 4.9629 1.5410 2.1089 3.5772 1.1496 4.2905 6.9442 4.1583 3.2305 1.4151 1.9741 2.5290 2.6575 2.5028 3.4458 2.8678 2.8215 2.6733 3.2920 4.1458 3.3368 3.4646 6.6857 4.9039 4.1493 4.5209 3.3889 3.6858 2.3571 3.9381 2.1879 2.0169 1.4013 1.3414 1.6810 1.3882 2.2497 2.7022 2.2889 2.0054 4.6067 1.2475 1.9550 1.4680 2.2463 2.1933 1.4182 2.3901 2.6872 2.1710 2.6296 2.6381 1.9809 2.8253 2.7152 2.2029 1.5501 2.3031 1.6010 2.3542 1.5826 1.9488 2.1068 1.1551 1.8404 1.4100 2.5528 1.3155 3.1189 1.3400 1.3330 1.3574 2.0978 1.3680 1.7149 1.3775 1.4412 1.4631 1.6609 1.6215 1.3891 1.5137 1.5619 4.9944 1.4419 1.9841 2.4772 1.2149 2.4645 1.2180 1.0492 1.1222 1.0537 1.0749 2.3171 1.0584 1.0557 1.0863 7.2698 6.3266 1.0816 1.0365 1.0429 1.0732 1.0672 1.0617 1.0760 1.0717 1.0583 1.0995 1.0992 1.0992 1.0989 1.1019 1.0990 1.0977 1.1048 1.0897 1.0897 1.0950 1.0960 1.0977 1.1011 1.0659 0.0011 0.0016 0.0034 0.0032 0.0047 0.0098 0.0127 0.0181 0.0169 0.0547 0.0589 0.0739 0.0304 0.0496 0.1057 0.0376 0.1612 0.3172 0.2063 0.1786 0.0932 0.1359 0.1891 0.2055 0.2044 0.3145 0.2823 0.2914 0.3006 0.4785 0.6385 0.5687 0.6967 1.5515 1.1572 1.0178 1.1508 0.8918 1.0827 0.7544 1.3468 0.8127 0.7786 0.5470 0.5426 0.6842 0.5853 0.9723 1.1881 1.0779 0.9694 2.2741 0.6238 1.0225 0.7755 1.2083 1.1977 0.7774 1.3248 1.5806 1.2837 1.5955 1.7008 1.3271 1.9126 1.8429 1.5186 1.1194 1.6871 1.2073 1.7955 1.2689 1.5941 1.7357 0.9544 1.5248 1.1974 2.2192 1.1663 2.8188 1.2397 1.2447 1.3119 2.0467 1.3456 1.6918 1.3723 1.4515 1.4864 1.6972 1.6682 1.4661 1.6438 1.7053 5.5877 1.6268 2.2451 2.8472 1.4083 2.9357 1.5177 1.3204 1.4208 1.3430 1.3811 2.9858 1.3766 1.3782 1.4327 10.7849 9.5567 5.5080 5.3928 5.4537 5.6216 5.6147 5.5932 5.7228 5.7499 5.7733 6.0217 6.0306 6.0724 6.1014 6.1370 6.1389 6.1889 6.2973 6.2705 6.2829 6.4687 6.4870 6.8097 6.8778 7.8134 0.3013 0.3205 0.5493 0.2135 0.5620 0.5109 1.9129 1.1102 0.4922 0.9796 3.4772 1.7623 1.0020 1.9441 2.6968 0.1762 0.1516 6.0075 7.6280 3.1692 120.1911 58.7003 22.7367 15.4200 2.4757 1.5332 0.0340 1.2484 1.5497 12.0999 5.8630 21.3593 3.2734 0.4206 2.8164 8.0275 14.7480 22.1848 3.8978 4.9306 6.5233 35.1325 9.6854 17.5668 2.4588 8.9691 19.2151 6.9061 18.2302 4.6816 6.4107 10.2652 7.4889 8.4696 2.6554 12.5172 9.1539 1.3484 5.6893 41.3529 7.6026 39.0897 12.3890 2.4543 18.7666 33.5307 4.5254 5.6322 22.8467 7.2288 0.3596 3.0010 11.2025 5.4203 1.5348 11.7376 16.3392 0.1306 13.6096 28.2350 4.7396 14.1761 3.2334 1.2839 8.6204 1.0857 9.8092 4.3276 3.9604 0.8649 8.7436 5.5834 7.8486 14.9286 0.1466 26.1445 2.6522 4.4379 24.6544 30.1096 17.1346 7.2851 14.9429 4.8277 2.0491 89.6038 10.4537 15.9550 10.9316 0.9097 3.5921 22.1097 30.3581 28.1739 28.3840 28.4686 31.3580 13.2774 24.6429 15.4699 28.1712 0.6602 6.0279 69.6882 56.1767 41.7585 36.9947 4.4232 11.5990 14.3463 7.3120 0.3349 1.4656 1.8657 4.5590 17 8 7 7 7 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 -0.02 0.18 -0.06 0.03 -0.03 0.00 0.08 -0.02 0.01 0.09 -0.07 0.04 0.21 -0.03 0.02 -0.01 -0.04 0.00 -0.07 -0.02 -0.01 -0.02 -0.10 0.03 -0.11 -0.05 0.01 -0.07 -0.10 0.04 -0.09 0.03 -0.04 0.01 -0.01 -0.01 -0.01 -0.14 0.06 -0.04 0.06 -0.06 -0.15 0.04 -0.04 -0.01 -0.06 0.03 0.16 0.00 -0.01 -0.06 -0.03 -0.09 0.03 -0.01 0.14 -0.06 0.04 -0.12 0.02 0.06 0.11 0.16 -0.07 0.05 -0.02 0.09 -0.02 -0.07 -0.04 0.01 0.02 -0.11 0.04 -0.16 -0.07 0.03 -0.13 -0.02 0.00 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