Gaussian 09 GINC-KIMIK2023 CBGUSER 000278384 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.2469999999998 0 1 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28187.inp" -scrdir="/scratch/" chk=000278384.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278384 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 10 23 13 18 6 15 18 19 20 27 7 8 28 12 13 14 9 10 29 11 17 30 16 31 13 32 33 15 21 19 34 35 24 18 36 37 20 22 38 39 40 41 25 42 23 43 44 45 26 46 26 47 48 49 50 51 1.4579 1.4478 1.2129 1.2184 1.4981 1.4367 1.404 1.4989 1.503 1.4908 1.5701 1.5139 1.1279 1.5188 1.5538 1.535 1.5533 1.5373 1.135 1.5231 1.5159 1.1332 1.5305 1.1097 1.5062 1.1139 1.1117 1.4313 1.382 1.5502 1.1048 1.1113 1.3869 1.517 1.1126 1.1204 1.5092 1.3445 1.1097 1.1146 1.1121 1.118 1.4099 1.089 1.5074 1.0906 1.1123 1.1074 1.4068 1.0913 1.3935 1.088 1.0901 1.0976 1.1071 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 6 6 15 19 19 20 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 9 9 10 8 8 8 11 11 17 1 1 1 8 8 16 9 9 9 13 13 32 7 7 15 2 2 7 7 7 7 19 19 34 4 4 12 10 10 10 18 18 36 9 9 20 3 3 4 5 5 5 14 14 38 5 5 5 17 17 40 12 12 25 17 17 23 1 1 1 22 22 44 15 15 26 21 21 26 24 24 25 5 5 5 49 49 50 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 23 15 18 18 20 27 27 7 8 28 8 28 28 12 13 14 13 14 14 9 10 29 10 29 29 11 17 30 17 30 30 8 16 31 16 31 31 13 32 33 32 33 33 15 21 21 7 11 11 19 34 35 34 35 35 12 24 24 18 36 37 36 37 37 20 22 22 4 16 16 14 38 39 38 39 39 17 40 41 40 41 41 25 42 42 23 43 43 22 44 45 44 45 45 26 46 46 26 47 47 25 48 48 49 50 51 50 51 51 118.4788 106.8622 124.515 127.6406 115.1302 111.4917 110.7905 105.496 113.7742 105.9226 114.8702 107.7459 108.5215 100.2142 115.1012 111.4197 105.7004 118.0518 106.5436 116.177 113.6868 103.2619 108.1886 108.2052 106.692 116.4655 101.2208 109.0311 118.5099 104.2714 106.8985 108.7906 103.1129 107.8309 113.1499 111.6639 111.7697 115.7811 109.3731 109.8295 107.2359 108.722 105.3682 110.1157 130.1906 119.5254 120.3186 122.3049 116.7849 112.328 110.8072 108.3192 109.7282 109.4633 105.9791 109.6157 128.2705 122.0909 118.3516 110.1579 108.5336 108.0047 107.2741 103.4702 119.7929 117.2095 122.532 120.2024 121.2314 118.5573 108.6256 113.0398 109.8876 109.2739 109.575 106.3905 111.2844 112.5249 107.4735 110.8746 108.2083 106.192 118.8113 120.7864 120.3857 126.4551 121.3886 112.1178 119.0304 99.3448 107.8871 110.704 109.5607 109.7319 117.3154 120.9125 121.7688 120.9718 119.0978 119.9244 121.2665 118.8412 119.8922 114.9637 108.0667 109.6102 109.2758 109.0013 105.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 23 23 23 10 10 10 15 15 15 18 18 18 6 6 18 18 6 6 15 15 20 20 20 27 27 27 19 19 19 27 27 27 19 19 19 20 20 20 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 13 13 14 14 6 6 12 12 14 14 6 6 6 12 12 12 13 13 13 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 11 11 30 30 1 1 1 8 8 8 31 31 31 9 9 32 32 33 33 7 7 21 21 7 7 15 15 7 7 7 34 34 34 35 35 35 4 4 12 12 10 10 36 36 37 37 9 9 9 22 22 22 9 9 20 20 12 12 42 42 17 17 17 43 43 43 15 15 46 46 21 21 47 47 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 10 10 10 23 23 23 6 6 6 6 6 6 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 21 21 21 21 19 19 19 19 19 19 19 19 19 24 24 24 24 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 26 26 26 26 26 26 26 26 8 16 31 22 44 45 7 8 28 7 8 28 12 24 12 24 3 16 3 16 14 38 39 14 38 39 17 40 41 17 40 41 49 50 51 49 50 51 12 13 14 12 13 14 12 13 14 9 10 29 9 10 29 9 10 29 15 21 15 21 15 21 2 11 2 11 2 11 19 34 35 19 34 35 19 34 35 11 17 30 11 17 30 11 17 30 1 16 31 1 16 31 1 16 31 13 32 33 13 32 33 13 32 33 20 22 20 22 20 22 18 36 37 18 36 37 18 36 37 2 7 2 7 2 7 4 24 4 24 25 42 25 42 5 38 39 5 38 39 5 38 39 26 46 26 46 3 4 3 4 3 4 5 40 41 5 40 41 23 43 23 43 26 47 26 47 1 44 45 1 44 45 25 48 25 48 24 48 24 48 56.462 176.8363 -64.8075 -65.8315 174.095 59.7236 -24.7656 -151.5661 89.3142 144.6235 17.823 -101.2967 11.6701 -166.595 -157.2833 24.4516 -179.0467 2.0237 -11.9051 169.1653 -143.6901 94.8527 -23.8287 89.0051 -32.4521 -151.1335 67.8126 -57.3259 -173.88 -164.529 70.3325 -46.2216 60.5381 -61.7977 -176.2922 -69.0819 168.5822 54.0877 27.1201 -85.7132 152.851 153.2502 40.417 -81.0188 -85.6874 161.4794 40.0435 83.6056 -42.9401 -158.1312 -38.1292 -164.6749 80.1339 -158.7663 74.6879 -40.5032 -20.9512 163.8847 98.9432 -76.2208 -142.0481 42.7878 169.04 -2.343 59.4618 -111.9212 -66.9146 121.7024 69.6817 -53.4419 -169.2929 -175.1752 61.7012 -54.1498 -56.6101 -179.7338 64.4153 -1.6228 128.3437 -119.2046 127.6271 -102.4064 10.0453 -117.1385 12.828 125.2798 162.7757 48.8152 -78.3309 32.1432 -81.8172 151.0367 -84.0784 161.9612 34.8151 40.3422 -80.8997 163.9222 -80.8413 157.9169 42.7388 160.5066 39.2648 -75.9133 -105.9242 66.4457 22.7434 -164.8867 140.015 -47.6151 -146.5629 88.5314 -24.0986 -29.2212 -154.1269 93.2431 97.8692 -27.0365 -139.6665 151.093 -37.7092 -86.5254 84.6725 26.9358 -161.8663 6.8015 -174.8061 -177.4429 0.9495 175.0906 -3.4364 0.3103 -178.2167 52.4878 176.2247 -67.568 176.2152 -60.048 56.1593 -67.878 55.8588 172.0661 176.8163 -3.8317 -1.2547 178.0974 -174.8052 4.1129 -48.8525 130.0656 62.0986 -118.9833 33.4316 159.4875 -84.4327 -138.517 -12.4611 103.6187 -2.4187 -179.9786 169.726 -7.8339 -1.2171 179.6738 177.316 -1.793 2.4353 116.5328 -122.3142 -179.8131 -65.7155 55.4374 0.3325 -179.7895 -179.0137 0.8644 0.9054 -178.9714 -179.9928 0.1304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 20005 LenP2D= 63893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.07D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00475 0.00548 0.00569 0.00780 0.00795 0.01033 0.01094 0.01340 0.01411 0.01491 0.01579 0.01660 0.01724 0.01849 0.01954 0.02036 0.02080 0.02088 0.02134 0.02161 0.02195 0.02312 0.02461 0.02644 0.02899 0.03205 0.03410 0.03802 0.03908 0.04096 0.04247 0.04381 0.04402 0.04623 0.04759 0.04958 0.04977 0.05054 0.05371 0.05487 0.05638 0.05787 0.05817 0.06283 0.06473 0.06914 0.06946 0.07127 0.07351 0.07379 0.07620 0.08327 0.08691 0.09067 0.09470 0.09760 0.09898 0.09998 0.10122 0.10322 0.10963 0.11560 0.12316 0.12555 0.12680 0.13083 0.14069 0.14805 0.15748 0.15922 0.15932 0.15996 0.16000 0.16003 0.16039 0.16223 0.16317 0.17789 0.18476 0.19090 0.20090 0.20350 0.21612 0.21994 0.22243 0.22603 0.22809 0.23714 0.23966 0.24174 0.24623 0.24806 0.25866 0.26475 0.27056 0.27641 0.28098 0.28767 0.29082 0.29258 0.29900 0.30014 0.30196 0.30344 0.30427 0.30574 0.30852 0.31035 0.31378 0.31622 0.31739 0.31983 0.32094 0.32279 0.32310 0.32361 0.32425 0.32481 0.32589 0.32635 0.32732 0.32891 0.33011 0.33192 0.33372 0.33598 0.33748 0.33953 0.34663 0.34742 0.34809 0.34961 0.35071 0.35610 0.36353 0.37634 0.38401 0.41527 0.41901 0.43515 0.45569 0.46825 0.48089 0.54782 0.82979 0.97541 RFO step: Lambda=-2.70778129D-06. 1 2 3 0.00133439 0.00000184 0.00000000 0.00000169 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.81063 2.80509 2.39430 2.39927 2.82349 2.70644 2.62994 2.80629 2.82547 2.78831 2.96173 2.86095 2.10533 2.90543 2.98058 2.93135 2.96241 2.91224 2.08119 2.91658 2.89297 2.08553 2.90543 2.10202 2.87022 2.10068 2.08903 2.69464 2.65041 2.94745 2.09388 2.09013 2.66054 2.92081 2.08302 2.09424 2.87393 2.57526 2.10455 2.08480 2.10723 2.09528 2.68156 2.06813 2.90743 2.08158 2.08931 2.11022 2.67851 2.06258 2.67384 2.07013 2.07091 2.10460 2.08294 2.08487 2.02165 1.86457 2.17760 2.23843 2.07751 1.98496 1.97960 1.82475 1.97746 1.86177 2.02625 1.85950 1.90372 1.72966 1.98205 1.98660 1.86849 2.03231 1.86385 2.02064 1.98086 1.82428 1.90577 1.87433 1.84458 2.01277 1.79559 1.87147 2.06749 1.85185 1.85169 1.90233 1.86982 1.90336 1.94331 1.91422 1.92976 2.01996 1.88831 1.94634 1.86000 1.89022 1.84960 1.91770 2.26742 2.09195 2.08204 2.13933 2.03554 1.97007 1.93400 1.87754 1.91372 1.90026 1.86461 1.90340 2.25017 2.12952 2.03881 1.94827 1.89206 1.86860 1.85400 1.85123 2.06292 2.04485 2.16075 2.13404 2.09768 2.04915 1.93984 1.93786 1.89727 1.89653 1.93334 1.85749 1.94464 1.96352 1.84100 1.92342 1.92390 1.86385 2.07654 2.10528 2.10103 2.22379 2.08806 1.96671 2.08450 1.80165 1.90440 1.91733 1.87976 1.86498 2.04863 2.10039 2.13415 2.10257 2.08966 2.09083 2.11689 2.07843 2.08786 1.96094 1.91575 1.91571 1.90686 1.90380 1.85788 0.88090 2.98562 -1.20847 -1.22085 2.92914 0.95044 -0.52714 -2.74970 1.43862 2.68626 0.46371 -1.63116 0.27518 -2.88166 -2.94154 0.18481 2.96724 -0.24735 -0.08679 2.98181 -2.43977 1.73010 -0.30752 1.43862 -0.67470 -2.71231 1.09894 -1.07116 -3.09665 -2.77734 1.33576 -0.68973 1.22064 -0.90481 -2.94103 -1.22613 2.93160 0.89539 0.54440 -1.43132 2.71409 2.73660 0.76087 -1.37690 -1.42298 2.88448 0.74671 1.43774 -0.78656 -2.78768 -0.67469 -2.89898 1.38308 -2.77465 1.28424 -0.71688 -0.39912 2.86374 1.66397 -1.35636 -2.53627 0.72659 2.81645 -0.08726 0.92590 -1.97782 -1.26253 2.11694 1.26337 -0.89073 -2.92311 -3.02356 1.10553 -0.92685 -0.93811 -3.09220 1.15860 -0.07660 2.20045 -2.13441 2.18459 -1.82154 0.12678 -2.10640 0.17064 2.11897 2.97085 0.91187 -1.22971 0.68805 -1.37093 2.77068 -1.32335 2.90086 0.75928 0.74748 -1.33732 2.91841 -1.39017 2.80822 0.78076 2.81623 0.73144 -1.29602 -1.92551 1.03995 0.31787 -2.99986 2.39473 -0.92300 -2.77029 1.35482 -0.67797 -0.69181 -2.84988 1.40051 1.44082 -0.71726 -2.75005 2.73476 -0.65320 -1.44821 1.44702 0.53502 -2.85293 0.09718 -3.03042 3.13158 0.00398 3.02618 -0.08765 0.01615 -3.09768 0.84972 2.98712 -1.26147 3.01500 -1.13078 0.90381 -1.23391 0.90350 2.93809 -3.14069 -0.00411 -0.01609 3.12049 -2.84780 0.36519 -0.64947 2.56352 1.32288 -1.74731 0.71016 2.90266 -1.32758 -2.24270 -0.05020 2.00274 -0.03018 -3.06057 2.92449 -0.10591 -0.02383 3.13522 3.09007 -0.03406 0.17889 2.25383 -2.00422 -3.06744 -0.99249 1.03264 0.00826 -3.13627 -3.12821 0.01044 0.01161 -3.12703 3.13573 -0.00291 -0.00001 -0.00001 0.00006 -0.00023 -0.00005 0.00009 -0.00013 0.00010 0.00010 -0.00008 0.00022 -0.00005 0.00015 -0.00003 -0.00017 0.00003 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-0.00002 -0.00024 0.00017 -0.00013 -0.00001 -0.00012 -0.00043 -0.00011 0.00033 -0.00014 -0.00007 -0.00002 -0.00020 -0.00006 -0.00004 -0.00015 0.00005 -0.00008 0.00121 0.00003 -0.00008 0.00001 -0.00040 -0.00031 -0.00001 0.00023 -0.00002 -0.00048 -0.00018 0.00064 -0.00018 0.00012 0.00027 0.00037 -0.00023 0.00008 -0.00057 0.00017 -0.00005 0.00032 -0.00015 -0.00006 -0.00025 -0.00018 -0.00051 0.00010 -0.00015 0.00029 0.00054 -0.00032 0.00019 -0.00010 -0.00021 0.00010 0.00033 -0.00001 0.00032 -0.00021 -0.00010 0.00000 0.00000 0.00010 -0.00004 -0.00001 -0.00014 0.00013 -0.00023 0.00026 -0.00020 -0.00021 0.00030 -0.00006 -0.00013 0.00018 -0.00004 -0.00015 -0.00049 -0.00008 0.00003 0.00022 0.00050 -0.00013 0.00018 0.00007 0.00006 -0.00031 0.00031 -0.00048 -0.00013 0.00059 -0.00042 0.00052 -0.00019 -0.00037 -0.00021 0.00044 -0.00009 0.00041 -0.00026 -0.00033 0.00004 -0.00010 0.00006 -0.00010 0.00058 -0.00033 -0.00013 -0.00004 -0.00004 0.00008 -0.00025 0.00048 0.00010 0.00003 -0.00013 -0.00001 0.00016 -0.00015 0.00002 0.00007 -0.00009 0.00046 -0.00040 -0.00028 0.00009 0.00012 -0.00001 -0.00030 -0.00062 -0.00017 0.00149 0.00150 0.00099 0.00091 0.00098 0.00153 0.00140 0.00146 0.00202 -0.00038 -0.00042 -0.00090 -0.00093 0.00319 -0.00392 0.00379 -0.00332 0.00045 -0.00051 -0.00015 0.00139 0.00042 0.00079 0.00206 0.00135 0.00157 0.00101 0.00030 0.00052 0.00099 0.00084 0.00126 0.00203 0.00188 0.00230 -0.00093 -0.00083 -0.00057 -0.00089 -0.00079 -0.00053 -0.00075 -0.00065 -0.00039 0.00031 0.00042 0.00055 0.00015 0.00026 0.00038 -0.00043 -0.00032 -0.00019 0.00079 0.00034 0.00105 0.00061 0.00021 -0.00024 0.00016 0.00120 0.00002 0.00106 0.00039 0.00143 0.00131 0.00087 0.00125 0.00180 0.00136 0.00175 0.00114 0.00070 0.00109 0.00020 -0.00055 -0.00012 0.00013 -0.00061 -0.00019 -0.00026 -0.00100 -0.00058 0.00030 0.00039 0.00004 0.00024 0.00033 -0.00002 0.00051 0.00060 0.00025 0.00048 0.00037 0.00029 0.00152 0.00142 0.00134 0.00069 0.00058 0.00050 -0.00062 0.00120 -0.00142 0.00040 -0.00072 0.00110 -0.00243 -0.00227 -0.00208 -0.00282 -0.00266 -0.00247 -0.00261 -0.00245 -0.00226 -0.00004 -0.00116 0.00029 -0.00083 0.00024 -0.00088 -0.00023 -0.00020 0.00016 0.00019 0.00048 0.00029 -0.00001 -0.00020 -0.00219 -0.00119 -0.00144 -0.00203 -0.00103 -0.00128 -0.00205 -0.00106 -0.00131 -0.00016 -0.00035 -0.00020 -0.00039 -0.00253 0.00445 -0.00282 0.00416 -0.00264 0.00434 -0.00012 0.00061 0.00029 -0.00207 -0.00135 -0.00167 -0.00035 -0.00218 0.00160 -0.00023 -0.00015 -0.00003 0.00003 0.00016 -0.00150 -0.00159 -0.00111 0.00027 0.00019 0.00066 0.00003 0.00022 0.00022 0.00041 0.00014 -0.00004 0.00002 -0.00016 2.81061 2.80506 2.39418 2.39894 2.82347 2.70658 2.62995 2.80659 2.82575 2.78830 2.96233 2.86093 2.10569 2.90528 2.98008 2.93154 2.96218 2.91180 2.08138 2.91665 2.89295 2.08615 2.90560 2.10205 2.87019 2.10066 2.08898 2.69483 2.65035 2.94752 2.09378 2.09007 2.66050 2.92050 2.08304 2.09422 2.87424 2.57536 2.10453 2.08455 2.10740 2.09515 2.68155 2.06801 2.90700 2.08147 2.08965 2.11008 2.67843 2.06256 2.67364 2.07006 2.07087 2.10445 2.08299 2.08479 2.02286 1.86460 2.17752 2.23844 2.07710 1.98465 1.97959 1.82498 1.97745 1.86128 2.02607 1.86014 1.90354 1.72978 1.98232 1.98698 1.86826 2.03239 1.86328 2.02081 1.98081 1.82459 1.90561 1.87427 1.84434 2.01259 1.79508 1.87157 2.06734 1.85213 1.85223 1.90201 1.87002 1.90326 1.94310 1.91432 1.93009 2.01995 1.88864 1.94613 1.85991 1.89022 1.84961 1.91780 2.26738 2.09193 2.08190 2.13946 2.03532 1.97034 1.93380 1.87734 1.91402 1.90020 1.86448 1.90358 2.25013 2.12937 2.03833 1.94819 1.89209 1.86882 1.85451 1.85109 2.06310 2.04492 2.16080 2.13373 2.09799 2.04867 1.93970 1.93845 1.89685 1.89704 1.93316 1.85712 1.94443 1.96396 1.84091 1.92383 1.92363 1.86352 2.07658 2.10518 2.10109 2.22369 2.08864 1.96638 2.08437 1.80160 1.90436 1.91741 1.87951 1.86546 2.04874 2.10042 2.13402 2.10255 2.08981 2.09068 2.11691 2.07850 2.08777 1.96140 1.91534 1.91542 1.90695 1.90392 1.85786 0.88060 2.98500 -1.20864 -1.21935 2.93065 0.95143 -0.52623 -2.74872 1.44015 2.68766 0.46517 -1.62914 0.27480 -2.88208 -2.94244 0.18387 2.97043 -0.25127 -0.08300 2.97848 -2.43932 1.72959 -0.30766 1.44001 -0.67427 -2.71152 1.10099 -1.06981 -3.09508 -2.77633 1.33605 -0.68921 1.22163 -0.90397 -2.93977 -1.22410 2.93349 0.89768 0.54347 -1.43216 2.71352 2.73571 0.76008 -1.37742 -1.42373 2.88383 0.74632 1.43805 -0.78613 -2.78713 -0.67455 -2.89873 1.38346 -2.77508 1.28392 -0.71707 -0.39833 2.86408 1.66502 -1.35575 -2.53606 0.72635 2.81661 -0.08606 0.92591 -1.97676 -1.26214 2.11837 1.26467 -0.88986 -2.92185 -3.02176 1.10689 -0.92510 -0.93697 -3.09150 1.15969 -0.07641 2.19990 -2.13453 2.18473 -1.82215 0.12660 -2.10667 0.16964 2.11839 2.97115 0.91226 -1.22967 0.68829 -1.37060 2.77066 -1.32284 2.90146 0.75953 0.74795 -1.33695 2.91869 -1.38865 2.80964 0.78210 2.81692 0.73202 -1.29552 -1.92613 1.04115 0.31645 -2.99945 2.39401 -0.92189 -2.77272 1.35255 -0.68005 -0.69463 -2.85254 1.39804 1.43821 -0.71970 -2.75230 2.73471 -0.65436 -1.44792 1.44619 0.53527 -2.85381 0.09695 -3.03063 3.13174 0.00416 3.02666 -0.08736 0.01614 -3.09788 0.84753 2.98593 -1.26291 3.01297 -1.13181 0.90253 -1.23596 0.90244 2.93679 -3.14085 -0.00446 -0.01629 3.12011 -2.85033 0.36964 -0.65229 2.56769 1.32024 -1.74297 0.71005 2.90327 -1.32729 -2.24477 -0.05155 2.00107 -0.03052 -3.06275 2.92609 -0.10614 -0.02398 3.13519 3.09010 -0.03391 0.17738 2.25224 -2.00533 -3.06717 -0.99231 1.03330 0.00830 -3.13605 -3.12799 0.01085 0.01175 -3.12707 3.13575 -0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000056 0.007219 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.523342e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 10 23 13 18 6 15 18 19 20 27 7 8 28 12 13 14 9 10 29 11 17 30 16 31 13 32 33 15 21 19 34 35 24 18 36 37 20 22 38 39 40 41 25 42 23 43 44 45 26 46 26 47 48 49 50 51 1.4873 1.4844 1.267 1.2696 1.4941 1.4322 1.3917 1.485 1.4952 1.4755 1.5673 1.5139 1.1141 1.5375 1.5773 1.5512 1.5676 1.5411 1.1013 1.5434 1.5309 1.1036 1.5375 1.1123 1.5189 1.1116 1.1055 1.4259 1.4025 1.5597 1.108 1.106 1.4079 1.5456 1.1023 1.1082 1.5208 1.3628 1.1137 1.1032 1.1151 1.1088 1.419 1.0944 1.5385 1.1015 1.1056 1.1167 1.4174 1.0915 1.4149 1.0955 1.0959 1.1137 1.1022 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 6 6 15 19 19 20 4 4 4 7 7 8 6 6 6 12 12 13 6 6 6 9 9 10 8 8 8 11 11 17 1 1 1 8 8 16 9 9 9 13 13 32 7 7 15 2 2 7 7 7 7 19 19 34 4 4 12 10 10 10 18 18 36 9 9 20 3 3 4 5 5 5 14 14 38 5 5 5 17 17 40 12 12 25 17 17 23 1 1 1 22 22 44 15 15 26 21 21 26 24 24 25 5 5 5 49 49 50 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 23 15 18 18 20 27 27 7 8 28 8 28 28 12 13 14 13 14 14 9 10 29 10 29 29 11 17 30 17 30 30 8 16 31 16 31 31 13 32 33 32 33 33 15 21 21 7 11 11 19 34 35 34 35 35 12 24 24 18 36 37 36 37 37 20 22 22 4 16 16 14 38 39 38 39 39 17 40 41 40 41 41 25 42 42 23 43 43 22 44 45 44 45 45 26 46 46 26 47 47 25 48 48 49 50 51 50 51 51 115.832 106.8322 124.7673 128.2525 119.0323 113.7299 113.4229 104.5505 113.3002 106.6713 116.0955 106.5413 109.0752 99.1025 113.5633 113.824 107.0565 116.4425 106.7905 115.774 113.495 104.5234 109.1925 107.391 105.6869 115.3232 102.8798 107.2275 118.4585 106.1029 106.094 108.9957 107.133 109.0545 111.3436 109.6766 110.5669 115.7353 108.1924 111.5168 106.5703 108.3018 105.9745 109.8763 129.9134 119.8598 119.292 122.5744 116.628 112.8769 110.8099 107.5753 109.6481 108.8771 106.8343 109.0567 128.9252 122.0123 116.8155 111.6278 108.407 107.0632 106.2264 106.0675 118.1964 117.1614 123.8016 122.2716 120.1883 117.4075 111.1444 111.0315 108.7058 108.6631 110.7725 106.4263 111.4198 112.5013 105.4815 110.2039 110.2311 106.7907 118.9769 120.6238 120.3801 127.4136 119.6372 112.6841 119.4329 103.2267 109.1142 109.855 107.7025 106.8552 117.378 120.3436 122.2777 120.4682 119.7286 119.7957 121.2889 119.0854 119.6256 112.3537 109.7643 109.7619 109.2551 109.0797 106.4484 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 23 23 23 10 10 10 15 15 15 18 18 18 6 6 18 18 6 6 15 15 20 20 20 27 27 27 19 19 19 27 27 27 19 19 19 20 20 20 4 4 4 8 8 8 28 28 28 4 4 4 7 7 7 28 28 28 6 6 13 13 14 14 6 6 12 12 14 14 6 6 6 12 12 12 13 13 13 6 6 6 10 10 10 29 29 29 6 6 6 9 9 9 29 29 29 8 8 8 17 17 17 30 30 30 8 8 11 11 30 30 1 1 1 8 8 8 31 31 31 9 9 32 32 33 33 7 7 21 21 7 7 15 15 7 7 7 34 34 34 35 35 35 4 4 12 12 10 10 36 36 37 37 9 9 9 22 22 22 9 9 20 20 12 12 42 42 17 17 17 43 43 43 15 15 46 46 21 21 47 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044171 0.2135169 0.1408915 -9.99915 -9.97281 -9.96518 -9.95736 -9.95332 -9.94137 -9.93863 -9.93838 -9.92538 -9.91908 -9.91890 -9.91834 -9.91074 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0.55114 -0.15063 -0.38150 -0.44398 -0.00953 -0.01329 0.22454 0.21136 0.03543 0.18535 -0.09689 -0.32980 -0.13715 -0.38028 0.15091 -0.10459 0.12270 0.56081 -0.32658 0.04986 0.06517 0.28255 -0.25367 0.75703 -0.27994 -0.34677 -0.53495 0.00215 0.08340 0.21708 -0.63651 0.00575 0.19690 0.05749 -0.04359 -0.01898 -0.04409 -0.54905 -0.16047 -0.14093 0.13302 0.21469 0.03492 -0.53494 -0.17318 0.02168 0.03157 -0.33953 0.20632 -0.17785 -0.53005 -0.31790 -0.21014 -0.33449 -0.42895 -0.24767 0.38870 -0.09074 0.42785 0.29265 -0.25614 -0.31521 -0.12369 0.01747 0.28642 -0.43767 -0.21239 -0.19078 -0.00884 -0.01335 0.12084 0.13059 0.02810 -0.15999 -0.05564 -0.38559 0.07358 0.08564 0.04548 0.26874 -0.15242 0.13864 -0.11392 -0.15820 0.79153 -0.30618 -0.67795 -0.09425 0.09368 0.07369 -0.17932 0.07846 -0.22075 -0.31546 -0.02253 -0.34043 0.52899 0.20495 -0.88830 -0.02075 0.68402 -0.04367 -0.42619 0.31341 -0.11226 -0.13867 0.54819 -0.30436 -0.44996 -0.04129 0.58585 0.09918 -0.60885 -0.44785 -0.06834 -0.49986 -0.60364 -0.43211 -0.89551 -0.02440 -0.47216 0.74174 -0.47777 -0.58964 0.01882 -0.06931 -0.08110 -0.27041 0.49725 -0.40418 -0.44774 1.63628 -1.04312 -0.45884 -0.22276 -0.00641 -0.49892 -0.35444 -0.13173 0.26009 -0.02499 0.29926 0.11530 0.38684 -0.04450 -0.42100 -0.09229 -0.16336 -0.01201 0.00760 0.08467 -0.04303 -0.26263 0.13174 0.08161 0.04293 0.00556 0.06471 -0.05221 -0.03143 0.00102 -0.00806 -0.03134 0.03862 -0.09020 -0.00027 -0.06638 0.04558 0.00003 0.08021 0.01138 -0.01582 -0.00381 -0.02531 -0.00452 0.01346 -0.00688 -0.00907 -0.01335 0.01327 -0.01453 0.02823 0.00156 0.00657 -0.00343 -0.00693 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 51 H 1S 2S 1 -5.7039 2.2843 -4.0685 7.3692 -148.2031 -164.8285 -157.9904 2.5636 0.5527 -0.5978 8.8042 -7.8211 -0.9831 2.5636 0.5527 -0.5978 22.3455 28.0724 9.3788 -25.2195 26.5285 2.2903 -9.5465 -19.5946 -35.2941 -3.1244 -5357.1194 -3939.4183 -773.2569 22.8049 49.5056 -30.1973 47.7355 -53.4529 20.6751 -1609.0823 -1161.4625 -793.9059 48.3782 -51.3716 -35.0354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998421 0.2099122 0.1391049 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= 308 308 308 308 308 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 22155 NPrTT= 113214 LenC2= 19977 LenP2D= 63679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 307 308 308 308 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.84162631152 -1185.74132353989 0.100302771634 -1186.12814747255 -0.386823932658 -1186.20684333931 -0.078695866758 -1186.29366512618 -0.086821786876 -1186.29875255044 -0.005087424257 -1186.29950201238 -0.000749461946 -1186.29961253374 -0.000110521353 -1186.29962133683 -0.000008803091 -1186.29957208181 0.000049255018 -1186.29958468978 -0.000012607974 -1186.29957756589 0.000007123894 -1186.29958626389 -0.000008697997 -1186.29958651900 -0.000000255111 -1186.29958652271 -0.000000003715 -1186.29958652295 -0.000000000241 -1186.29958652306 -0.000000000109 -1186.29958652308 -0.000000000020 -1186.29958652 18 1.181449193710e+03 -8.223970689007e+03 3.126560661599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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. -2.24408951e+00 8.98730735e-01 -1.60066195e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.002589050 -0.013913938 0.008217284 0.030349112 0.064655539 0.031978856 0.053538295 -0.039091198 0.032304402 -0.011628696 0.010220955 0.005982733 -0.023330926 0.006270929 -0.012066571 0.005996938 -0.004483472 -0.006918831 -0.000303900 -0.009083253 -0.007461767 -0.000726748 0.001998465 -0.017100644 -0.001737682 -0.013404095 0.010871660 -0.001564831 -0.003716855 0.000257755 -0.000583721 0.000654017 0.011203039 -0.003252260 -0.016503346 -0.004966337 -0.029198171 -0.048212589 -0.019856312 0.004738983 0.010233509 -0.006522550 -0.017396437 -0.000853602 -0.006500889 -0.004741607 -0.011306452 0.002896462 -0.002433906 0.007231480 0.007097520 -0.031735479 0.037575362 -0.031305673 0.003284647 -0.005290174 0.001166530 0.001279260 0.005300663 0.010796657 0.003100556 0.010687219 -0.000145062 -0.010173801 -0.005306096 -0.003004466 -0.008714222 -0.012657926 0.006299336 0.008778292 -0.010965430 0.003721644 0.003261133 0.012569801 -0.000600035 0.008917172 -0.007088106 0.003005103 0.019140906 -0.006571140 0.010778796 -0.000923358 0.002976002 0.007645250 0.009191570 -0.011758947 0.015608160 0.002102547 0.012523952 -0.013402098 0.003945469 0.002399049 -0.002454404 -0.000461386 -0.000125748 -0.002197047 0.003970602 -0.000063451 -0.002158902 0.000830290 -0.001189581 -0.001883339 -0.002050177 -0.002122500 0.000229110 0.001773331 0.004833971 0.001159774 0.002662635 0.004520111 -0.007022724 -0.001814514 0.002388356 0.001275290 0.000457411 0.009532515 0.003050553 -0.000930747 -0.000398156 -0.001175620 0.004058185 0.002605336 -0.004799569 -0.000968119 0.003424230 -0.000447853 -0.004214540 0.005076760 -0.004525969 -0.006290654 0.003263292 -0.007875289 -0.006478918 0.000123786 -0.004246841 -0.000427986 0.000017563 -0.000539515 0.003990818 0.003398578 0.000307580 0.003860364 -0.000424516 0.000664189 -0.006684671 0.000793303 -0.006929930 -0.002039558 0.000499512 -0.000785228 -0.001010552 -0.001243683 0.000375785 0.064655539 0.012846576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.32505567507 -1186.32513379605 -0.000078120979 -1186.32513535922 -0.000001563175 -1186.32520026282 -0.000064903592 -1186.32520177746 -0.000001514647 -1186.32519638367 0.000005393793 -1186.32520960292 -0.000013219253 -1186.32520983419 -0.000000231267 -1186.32520983760 -0.000000003407 -1186.32520983828 -0.000000000682 -1186.32520983847 -0.000000000193 -1186.32520983846 0.000000000013 -1186.32520984 12 1.180477606160e+03 -8.182487776081e+03 3.106259878802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.786617 0.808092 0.818576 0.823723 0.835338 0.852518 0.855755 0.866180 0.879363 0.888189 0.894250 0.910369 0.918256 0.925557 0.935237 0.947909 0.951774 0.960009 0.974603 0.986274 0.996145 1.004120 1.012298 1.019272 1.022862 1.028626 1.052282 1.061095 1.062589 1.072068 1.078607 1.088248 1.107232 1.114986 1.120263 1.132866 1.142359 1.156450 1.162022 1.164106 1.177149 1.186277 1.197432 1.206534 1.213836 1.229388 1.244101 1.272949 1.281791 1.302557 1.326868 1.342224 1.363229 1.392863 1.401554 1.439896 1.467598 1.484337 1.489539 1.524363 1.540488 1.643275 1.711709 1.737394 1.818042 1.884525 22.338111 22.430982 22.449308 22.515853 22.529542 22.550802 22.571059 22.586809 22.594781 22.598967 22.616717 22.627152 22.652895 22.675374 22.684738 22.691990 22.716093 22.733019 22.738383 22.746038 22.765255 22.807554 31.539271 31.566998 41.548671 41.575706 41.634046 29.117705 29.117300 29.116173 22.043798 22.049526 15.957949 15.956108 15.959080 15.959417 15.956122 15.957723 15.953553 15.958056 15.955725 15.954426 15.956728 15.953620 15.955159 15.955980 15.956574 15.951935 15.954751 15.954252 15.954524 15.955851 15.955978 15.954084 2.330262 2.440271 2.567095 2.038226 1.750202 1.486650 1.635217 1.507262 1.507897 1.521283 1.528375 1.567715 1.650753 1.591911 1.590976 1.517025 1.573774 1.567535 1.521433 1.603958 1.479446 1.486450 1.511124 1.175105 1.513692 1.208798 1.275793 1.282258 1.295498 1.252891 1.208223 1.271446 1.170571 1.322579 1.302363 1.290744 1.309729 1.323770 1.345809 1.314449 1.283639 1.382973 1.231002 1.406085 1.560000 1.300642 1.512473 1.392481 1.430207 1.682438 1.413225 1.462209 1.469219 1.383157 1.351205 1.480359 1.492151 1.489550 1.504117 1.538341 1.760374 1.921058 1.538162 1.976032 1.253415 1.632719 2.359467 1.907884 1.800541 2.013020 1.794916 1.743783 1.494275 1.725951 1.826179 2.099455 1.178061 1.222140 1.361663 1.649399 1.184790 1.460949 1.432714 1.474993 1.374489 1.485492 1.254341 1.349626 1.703673 1.320721 1.466788 1.345510 1.396089 1.453977 1.335368 1.501149 1.332022 1.372551 1.312377 1.466350 1.397153 1.638241 1.594451 1.470476 1.482764 1.405346 1.550422 1.531176 1.701845 1.344152 1.700803 1.626657 1.598705 1.507383 1.595496 1.458612 1.654619 1.699198 1.775722 1.414155 1.452929 1.528270 1.600346 1.431603 1.790836 1.508817 1.504367 1.666435 1.740789 1.476347 1.859344 1.671261 1.600900 1.566198 1.766327 1.789084 1.888574 1.947654 1.662869 1.750019 2.175983 2.213542 1.890168 1.880220 1.922490 1.806778 1.824943 1.954590 2.043591 2.022547 1.963438 2.148892 1.993885 2.121713 2.067306 1.885810 2.062504 2.191563 1.816945 2.160290 2.389738 2.137810 2.131850 1.700914 2.317200 2.102786 2.125750 2.477292 2.456611 2.103162 2.151426 2.251216 2.245919 2.307035 2.145355 1.765310 2.311596 2.345979 2.275579 1.964569 2.140945 1.958162 2.557983 2.027839 2.554444 2.240566 2.682566 2.119366 2.157988 2.098194 2.127066 2.248738 2.430902 2.284182 2.423516 2.385401 2.266158 2.490034 2.496529 2.524619 2.679634 2.348021 2.521669 2.563558 2.833110 2.719964 2.808186 2.746842 2.803213 2.713895 2.902191 2.791219 2.914940 2.936249 2.932167 2.756717 2.919771 2.930841 2.945637 2.840643 2.874563 2.846581 2.881306 2.833207 2.899058 2.752317 2.946977 2.879184 2.884048 2.864221 2.905439 2.825162 2.790095 2.792732 2.912703 2.772311 2.719646 2.834509 2.886782 2.859855 2.773312 2.860458 2.926621 3.047953 2.962735 2.745621 3.015777 3.261965 2.955097 2.936112 2.951076 2.928909 3.177214 3.034280 3.247483 3.098247 3.260019 3.082697 3.645323 4.268213 5.105219 4.070540 5.005879 5.202343 57.411057 57.410676 57.405970 57.407805 57.398439 57.395231 57.410503 57.406041 57.406131 57.404772 57.392352 57.406637 57.391955 57.384320 57.402545 57.399528 57.408736 57.399325 57.387315 57.402613 57.396221 57.388318 80.069417 80.073525 105.842654 105.843151 105.838704 1.180477606161D+03 PT14199.400S 2018-03-25T14:21:15.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|51 H 1S|2S 1.13235 0.85936 0.94309 0.89949 0.95248 1.25603 1.22315 0.14712 0.43914 0.40546 1.13239 0.85923 0.96511 0.85803 1.11513 1.08162 1.22726 0.34909 0.23515 0.37299 1.13241 0.85927 0.96722 0.84509 1.15773 1.21491 1.04730 0.28598 0.37063 0.34336 1.15921 0.83090 0.81629 0.77824 0.97110 0.99323 1.11459 0.19264 0.10915 0.33053 1.15949 0.83077 0.83259 0.77602 1.04250 0.94010 0.99750 0.26881 0.12111 0.16648 1.17436 0.81385 0.72102 0.67155 0.83725 0.84466 0.90686 0.05480 0.06098 0.16799 1.17427 0.81366 0.71717 0.61989 0.87942 0.85802 0.88144 -0.08328 -0.03284 -0.04927 1.17427 0.81383 0.71515 0.65860 0.88543 0.87955 0.87831 0.14854 0.03248 -0.03296 1.17421 0.81396 0.70911 0.71254 0.86586 0.91946 0.86978 0.08886 0.11432 -0.02594 1.17443 0.81392 0.73962 0.57299 0.76400 0.89353 0.89376 0.00526 0.04103 0.20239 1.17421 0.81403 0.72063 0.70466 0.89746 0.90755 0.89742 0.17351 0.15039 0.17397 1.17430 0.81365 0.74667 0.42954 0.89070 0.91999 0.80745 -0.11808 -0.12648 0.23249 1.17462 0.81349 0.79141 0.34405 0.73763 0.85382 0.86885 0.08759 0.03809 0.06816 1.17428 0.81407 0.72219 0.67835 0.86137 0.90847 0.89569 0.08656 0.19840 0.23833 1.17435 0.81380 0.76101 0.34233 0.89025 0.87277 0.82626 -0.09584 -0.02540 0.18010 1.17421 0.81409 0.72318 0.66280 0.86674 0.91048 0.92349 0.08530 0.20124 0.21503 1.17442 0.81374 0.75876 0.34630 0.89595 0.89975 0.77792 -0.15351 -0.19263 0.14902 1.17447 0.81406 0.78995 0.25687 0.91104 0.83691 0.76671 0.06450 0.12599 0.14619 1.17434 0.81411 0.72853 0.65829 0.88015 0.94502 0.79963 0.09931 0.22101 0.07172 1.17432 0.81409 0.72881 0.70488 0.83003 0.87508 0.93299 0.13212 0.10670 0.24327 1.17433 0.81396 0.75059 0.55382 0.91957 0.94913 0.77025 0.04674 0.20433 0.22546 1.17433 0.81403 0.74202 0.55835 0.92234 0.89144 0.81673 0.17947 0.09956 0.26494 1.17437 0.81410 0.74585 0.61153 0.76020 0.90201 0.94616 0.09162 0.12654 0.17565 1.17431 0.81400 0.74899 0.55779 0.90167 0.96313 0.78101 0.05416 0.15406 0.22802 1.17437 0.81411 0.75307 0.51967 0.92083 0.93080 0.77390 0.07602 0.05617 0.24019 1.17438 0.81409 0.75454 0.53630 0.93600 0.91832 0.76511 0.13145 -0.04943 0.24320 1.17426 0.81426 0.73472 0.69464 0.95836 0.78405 0.94304 0.22287 0.09181 0.21846 0.51058 0.25162 0.51010 0.25995 0.49979 0.22581 0.51921 0.24096 0.50667 0.26031 0.50697 0.26646 0.51326 0.25453 0.51070 0.24721 0.50450 0.23286 0.49612 0.23593 0.51423 0.26795 0.51648 0.26103 0.51294 0.26656 0.50794 0.26745 0.51766 0.23567 0.51769 0.24832 0.50978 0.25874 0.51502 0.28913 0.50887 0.19259 0.51955 0.25366 0.51839 0.25246 0.51544 0.27479 0.50909 0.23341 0.51198 0.25022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.257653 -0.195986 -0.223893 -0.295863 -0.135359 -0.253304 0.221518 -0.153198 -0.242164 -0.100937 -0.613829 0.229771 0.222286 -0.577719 0.260375 -0.576567 0.530266 0.113305 -0.392099 -0.542287 -0.408177 -0.463196 -0.348019 -0.377136 -0.259123 -0.223966 -0.636470 0.237799 0.229946 0.274398 0.239829 0.233021 0.226571 0.232207 0.242094 0.262638 0.267953 0.217813 0.222493 0.220497 0.224604 0.246675 0.233990 0.231476 0.195854 0.298543 0.226797 0.229154 0.209772 0.257497 0.237804 0.00000 -10.00375 -9.97765 -9.96844 -9.96519 -9.95800 -9.94674 -9.94317 -9.94209 -9.93297 -9.92490 -9.92065 -9.92013 -9.91544 -9.91494 -9.91468 -9.91231 -9.91174 -9.90187 -9.90150 -9.90133 -9.89922 -9.89750 -0.94929 -0.94042 -0.92908 -0.88460 -0.85968 -0.78058 -0.77173 -0.75316 -0.73876 -0.69849 -0.68996 -0.68128 -0.67275 -0.66112 -0.65078 -0.62635 -0.60234 -0.58837 -0.57725 -0.56825 -0.53859 -0.53586 -0.51239 -0.50237 -0.48823 -0.48318 -0.46682 -0.45886 -0.44078 -0.43848 -0.43429 -0.43177 -0.42912 -0.42205 -0.41143 -0.40200 -0.39951 -0.39601 -0.38868 -0.38258 -0.38023 -0.37697 -0.37254 -0.36705 -0.36081 -0.36011 -0.35003 -0.34848 -0.34369 -0.33817 -0.33611 -0.32854 -0.32521 -0.32179 -0.31701 -0.30829 -0.30162 -0.30062 -0.29508 -0.28728 -0.27538 -0.26746 -0.25361 -0.22635 -0.21914 -0.21667 -0.20064 -0.19728 -0.18715 -0.17697 -0.04873 -0.04850 -0.04004 -0.02190 -0.00298 0.03122 0.04184 0.05990 0.06351 0.07688 0.07988 0.08746 0.09209 0.09539 0.09752 0.10034 0.10989 0.11313 0.11521 0.11907 0.12037 0.12757 0.13261 0.13737 0.13879 0.14337 0.14473 0.14797 0.14927 0.15429 0.15890 0.16206 0.16593 0.17232 0.17303 0.17829 0.18250 0.18519 0.19069 0.19448 0.20064 0.20215 0.20760 0.21478 0.21571 0.21879 0.22665 0.22735 0.24035 0.24664 0.24935 0.25453 0.26054 0.26670 0.26971 0.27479 0.27896 0.28661 0.29605 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0.24565 0.51236 0.26555 0.51187 0.25083 0.51042 0.29234 0.50760 0.19059 0.51589 0.26040 0.51553 0.25867 0.51027 0.28439 0.51032 0.22929 0.51133 0.24893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.264611 -0.240646 -0.257108 -0.274868 -0.133081 -0.260176 0.217682 -0.165197 -0.233925 -0.102117 -0.591118 0.228709 0.211691 -0.560011 0.288776 -0.560240 0.502924 0.105721 -0.390919 -0.540331 -0.397190 -0.432696 -0.351773 -0.377662 -0.258994 -0.218249 -0.631854 0.248154 0.253163 0.267214 0.230183 0.231301 0.227885 0.230026 0.236589 0.266086 0.256016 0.217074 0.225167 0.222980 0.223218 0.238774 0.222097 0.237301 0.197239 0.301814 0.223714 0.225798 0.205336 0.260392 0.239741 0.00000 -2.26307398e+00 1.07683990e+00 -1.68212795e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7522 2.7371 -4.2755 7.6720 -149.0794 -167.9766 -157.8287 2.6100 0.9750 -0.8017 9.2155 -9.6817 0.4662 2.6100 0.9750 -0.8017 27.8058 42.6999 9.7958 -23.4491 33.9237 -5.8897 -10.3224 -19.0260 -35.2802 -8.6837 -5395.0473 -4036.3378 -800.7917 39.7860 73.3721 -29.4912 41.9877 -55.2345 26.1656 -1658.2021 -1179.6551 -807.5497 57.2297 -56.4724 -41.6724 0 -1186.3252098 6.953E-9 1.155E-4 6.8514709,-7.1980777,0.3466067,1.9404722,0.7248919,-0.5960216 C01 [X(C22H24N2O3)] -2.263074 1.0768399 -1.6821279 @ -0.000014638 0.000207781 -0.000200174 0.000020941 0.000071865 -0.000019101 -0.000200827 0.000276861 0.000210843 -0.000095368 -0.000188027 0.000151977 0.000162844 -0.000094795 0.000261820 -0.000015958 -0.000131545 0.000191734 0.000030528 0.000131279 0.000131683 0.000048257 -0.000061106 0.000082234 -0.000088123 0.000049603 -0.000017395 0.000116243 0.000097175 0.000056056 0.000014945 0.000049604 -0.000029998 -0.000039404 0.000145563 0.000070515 0.000070925 -0.000007782 -0.000144246 -0.000127995 0.000045998 0.000014288 0.000078925 -0.000028617 0.000017122 0.000143309 0.000159294 0.000373873 0.000292073 -0.000023845 -0.000040705 0.000165449 -0.000366270 -0.000761449 0.000009773 0.000128867 -0.000139357 -0.000116236 0.000077032 -0.000047506 0.000012292 0.000005659 -0.000012041 -0.000034688 -0.000042686 -0.000152467 -0.000101288 0.000127789 0.000015935 -0.000005424 0.000060514 -0.000047342 0.000002398 -0.000041769 -0.000024860 -0.000043091 0.000007180 -0.000005641 -0.000091770 0.000012114 -0.000040170 0.000030757 -0.000141900 -0.000132809 -0.000078164 -0.000033372 -0.000024647 -0.000029612 -0.000206545 0.000136954 -0.000034828 -0.000001902 -0.000019176 0.000026869 0.000055725 -0.000013776 0.000004599 -0.000024531 -0.000024936 0.000021474 -0.000012776 0.000046106 0.000003281 -0.000036183 -0.000012506 -0.000009475 -0.000008151 0.000005908 -0.000044773 -0.000059519 -0.000022493 -0.000033394 -0.000060334 -0.000059989 0.000018999 0.000127825 0.000030131 -0.000129990 0.000041988 0.000026387 0.000001699 -0.000020286 -0.000044738 -0.000000764 -0.000065016 -0.000007038 -0.000009082 -0.000109686 0.000057947 -0.000091192 -0.000062154 0.000131285 0.000024432 0.000051868 0.000069078 0.000001852 0.000005701 0.000019319 0.000011957 -0.000058107 -0.000006170 -0.000008652 0.000014967 -0.000037747 0.000057291 0.000003562 0.000051184 0.000050516 -0.000038711 -0.000037073 0.000022112 -0.000030203 -0.000026829 340.2469999999998 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278384 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29050.inp" -scrdir="/scratch/" chk=000278384-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278384 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000795 0.000155 0.131498 0.019040 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.230732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2709.4250870385 318 744 318 97 97 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 51 51 51 1.00e+00 60 F C22H24N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,25,26,21,24,22,14,19,23,11,16,20,17,9,12,15,10,13,18,8,6,7,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,13.3,15.3,16.3,18.3,19.3,25.1,26.1/rA:51OO1O1NNCCCCCCC3C3CC3CC3C3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s8;s1s8;s9;s7;s2s7s11;s7;s4s12;s10;s9;s3s4s16;s5s14;s5s17;s12;s17;s1s22;s15;s21;s24s25;s5;s6;s8;s9;s10;s11;s11;s14;s14;s16;s16;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998421 0.2099122 0.1391049 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= 22155 NPrTT= 113214 LenC2= 19977 LenP2D= 63679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 307 307 307 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1185.87683504231 -1185.68983545272 0.186999589588 -1186.13205093649 -0.442215483764 -1186.26999661991 -0.137945683423 -1186.31872587076 -0.048729250847 -1186.32453407253 -0.005808201771 -1186.32520168802 -0.000667615497 -1186.32529193962 -0.000090251599 -1186.32530500972 -0.000013070095 -1186.32525405632 0.000050953396 -1186.32526485557 -0.000010799243 -1186.32525582026 0.000009035308 -1186.32526746399 -0.000011643731 -1186.32526783912 -0.000000375128 -1186.32526784536 -0.000000006246 -1186.32526784593 -0.000000000567 -1186.32526784603 -0.000000000097 -1186.32526784611 -0.000000000079 -1186.32526785 18 1.180477380994e+03 -8.182487588505e+03 3.106259852627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 4.83D+02 6.58D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.52D+02 1.77D+00. 153 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 4.87D-01 4.68D-02. 153 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.33D-04 1.03D-03. 104 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.26D-08 1.44D-05. 10 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 4.29D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.21D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.535 8.620 269.469 -11.814 7.247 165.882 529.322 24.196 521.302 -46.187 21.369 321.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14538.200S 2018-03-25T15:22:08.000+02:00 -18.77640 -18.73168 -18.72927 -14.04450 -14.02250 -10.00375 -9.97765 -9.96845 -9.96519 -9.95802 -9.94674 -9.94315 -9.94209 -9.93297 -9.92491 -9.92065 -9.92015 -9.91544 -9.91496 -9.91468 -9.91229 -9.91175 -9.90185 -9.90150 -9.90132 -9.89921 -9.89749 -0.94930 -0.94043 -0.92908 -0.88460 -0.85968 -0.78059 -0.77173 -0.75316 -0.73876 -0.69850 -0.68996 -0.68128 -0.67274 -0.66112 -0.65078 -0.62635 -0.60234 -0.58838 -0.57725 -0.56825 -0.53859 -0.53586 -0.51239 -0.50237 -0.48823 -0.48318 -0.46683 -0.45886 -0.44078 -0.43849 -0.43430 -0.43177 -0.42912 -0.42205 -0.41143 -0.40200 -0.39951 -0.39601 -0.38867 -0.38258 -0.38023 -0.37697 -0.37254 -0.36705 -0.36082 -0.36011 -0.35003 -0.34848 -0.34368 -0.33816 -0.33611 -0.32854 -0.32520 -0.32178 -0.31701 -0.30829 -0.30162 -0.30062 -0.29507 -0.28728 -0.27537 -0.26747 -0.25360 -0.22636 -0.21913 -0.21667 -0.20064 -0.19727 -0.18715 -0.17697 -0.04872 -0.04850 -0.04004 -0.02190 -0.00298 0.03121 0.04185 0.05989 0.06351 0.07687 0.07988 0.08745 0.09208 0.09540 0.09752 0.10034 0.10988 0.11313 0.11522 0.11906 0.12037 0.12757 0.13261 0.13738 0.13880 0.14336 0.14473 0.14797 0.14928 0.15429 0.15891 0.16207 0.16593 0.17232 0.17303 0.17829 0.18249 0.18520 0.19070 0.19449 0.20064 0.20215 0.20761 0.21478 0.21572 0.21880 0.22665 0.22735 0.24034 0.24665 0.24936 0.25456 0.26055 0.26673 0.26971 0.27481 0.27897 0.28662 0.29604 0.29857 0.30092 0.30793 0.31144 0.31355 0.31914 0.32393 0.33152 0.33410 0.33772 0.34473 0.34782 0.35080 0.35151 0.36072 0.36319 0.37094 0.37207 0.37861 0.38115 0.38396 0.38797 0.39437 0.40086 0.40763 0.41139 0.41511 0.42292 0.42818 0.43284 0.44004 0.44132 0.45088 0.45589 0.46712 0.46791 0.47743 0.48073 0.49297 0.50145 0.50808 0.51112 0.51702 0.52760 0.53234 0.54102 0.54296 0.55511 0.55757 0.56483 0.58205 0.59465 0.60031 0.60997 0.61692 0.62486 0.63044 0.64028 0.65615 0.66669 0.67688 0.69147 0.70473 0.70865 0.71762 0.73565 0.76050 0.76458 0.78127 0.78664 0.80807 0.81859 0.82372 0.83532 0.85252 0.85574 0.86615 0.87934 0.88819 0.89424 0.91036 0.91826 0.92558 0.93523 0.94792 0.95177 0.96000 0.97460 0.98627 0.99614 1.00410 1.01228 1.01929 1.02285 1.02863 1.05227 1.06110 1.06260 1.07207 1.07858 1.08827 1.10721 1.11499 1.12026 1.13287 1.14236 1.15646 1.16203 1.16411 1.17717 1.18629 1.19744 1.20653 1.21384 1.22938 1.24412 1.27297 1.28180 1.30255 1.32686 1.34225 1.36324 1.39289 1.40157 1.43989 1.46761 1.48433 1.48953 1.52435 1.54049 1.64329 1.71170 1.73739 1.81803 1.88451 22.33812 22.43098 22.44930 22.51585 22.52954 22.55080 22.57106 22.58681 22.59478 22.59898 22.61672 22.62714 22.65289 22.67536 22.68474 22.69200 22.71610 22.73301 22.73837 22.74603 22.76525 22.80757 31.53927 31.56701 41.54866 41.57570 41.63405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.264650 -0.240686 -0.257049 -0.274733 -0.133178 -0.259654 0.216920 -0.165206 -0.234343 -0.102362 -0.590726 0.228898 0.211930 -0.560000 0.289077 -0.560182 0.503027 0.105382 -0.390882 -0.540302 -0.397217 -0.432747 -0.351717 -0.377776 -0.259028 -0.218298 -0.631757 0.248099 0.253151 0.267241 0.230226 0.231284 0.227804 0.230013 0.236634 0.266111 0.256050 0.217094 0.225192 0.223001 0.223231 0.238734 0.222123 0.237271 0.197240 0.301811 0.223715 0.225797 0.205327 0.260394 0.239719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.264650 -0.240686 -0.257049 -0.274733 -0.133178 -0.011556 0.216920 0.087945 0.032897 0.127864 -0.131638 0.228898 0.211930 -0.093353 0.289077 -0.038021 0.503027 0.105382 0.051405 -0.094070 -0.158483 -0.210624 0.082793 -0.075965 -0.035314 0.007499 0.073683 0.00000 2.20520453e+00 -1.28470332e+00 -1.61143863e+00 3.13534952e+02 8.62027086e+00 2.69469317e+02 -1.18136662e+01 7.24670924e+00 1.65881783e+02 -12.7432 -0.0003 0.0007 0.0009 8.2675 16.8222 59.4006 67.8690 91.8470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.3419 67.8221 91.8444 109.8933 111.9985 128.3152 140.1917 167.1008 182.4002 202.3400 208.4127 230.2573 241.9288 255.7930 270.1116 283.0712 294.5646 305.2194 312.9133 323.4412 343.8461 356.7515 382.0545 388.8737 410.0438 439.4456 455.6070 462.9815 477.4989 488.0487 511.0547 526.0606 544.6103 566.5619 571.2892 590.2613 611.4449 620.8362 622.9588 670.9333 695.1957 707.6087 714.6582 750.2067 757.4446 763.4282 783.4330 794.8040 806.3819 824.9798 845.8751 872.3168 879.2448 897.8506 924.5658 932.4883 934.0682 944.2239 955.5601 959.6201 972.7758 981.9279 987.0976 993.2766 1010.2104 1021.1450 1030.8013 1042.0269 1055.1272 1068.7522 1080.5149 1094.4610 1105.9960 1124.1531 1143.9389 1150.3771 1162.2606 1164.2092 1171.6414 1175.9996 1179.3409 1185.4754 1202.1388 1217.9574 1225.7214 1229.0605 1238.3172 1258.2021 1259.8795 1270.0524 1280.0964 1281.1571 1286.2557 1294.8119 1309.3209 1318.1274 1328.1003 1334.2002 1338.4722 1340.4547 1345.4424 1348.9417 1367.3994 1374.2479 1377.4891 1392.0919 1399.7328 1436.6878 1444.1343 1444.8534 1448.1658 1449.7151 1452.2060 1459.7758 1467.4745 1470.0424 1474.1568 1483.0094 1573.2807 1577.4592 1598.3353 1615.2730 1667.1567 2898.2451 2902.7745 2912.6360 2920.4153 2927.0744 2944.4938 2962.6322 2990.9877 2993.1125 3001.7892 3021.8735 3034.2711 3035.3535 3042.0046 3045.0981 3053.7841 3063.8227 3081.8570 3085.3371 3100.6020 3130.2779 3146.5554 3163.2539 3194.6235 6.3292 3.7353 1.1368 4.0206 3.7989 3.3889 4.0479 4.8124 3.5534 4.0901 4.7295 3.4185 5.6125 5.3116 2.6857 2.6136 2.5083 4.9476 3.0591 4.0929 5.7344 4.3306 3.0655 3.4618 3.0269 4.2167 4.0878 3.4626 3.6879 4.0396 4.1645 3.9769 5.4437 3.8631 3.3737 3.6835 4.4848 4.1790 5.1247 4.7471 4.3954 5.3205 3.3524 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