Gaussian 09 GINC-KIMIK2121 CBGUSER 000131426 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.2662999999998 0 1 AuxInfo=1/0/N:17,14,27,25,26,23,24,10,12,21,8,18,7,20,16,19,15,22,13,3,6,11,5,9,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,26.1,27.1/rA:53O1O1CCCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s1s4;s10s11;s5;s4;s9;s13s15;s9;s9;s13;s15;s18;s2s20s21;s19;s19;s23;s24;s25s26;s3;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s14;s14;s14;s16;s17;s17;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6337.inp" -scrdir="/scratch/" chk=000131426.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131426 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R57 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 11 22 4 5 10 28 7 11 14 6 13 29 8 9 30 8 31 32 33 34 15 17 18 12 35 36 12 37 38 16 19 39 40 41 16 20 42 43 44 45 21 46 23 24 22 47 22 48 25 49 26 50 27 51 27 52 53 1.224 1.2264 1.5532 1.549 1.5284 1.1039 1.5239 1.5176 1.5411 1.5869 1.5258 1.0965 1.5511 1.5661 1.104 1.5368 1.0981 1.097 1.095 1.0948 1.532 1.5475 1.5216 1.5357 1.082 1.0945 1.5139 1.0941 1.0921 1.3472 1.4536 1.0969 1.093 1.0951 1.4533 1.3427 1.089 1.0946 1.096 1.0979 1.3371 1.0872 1.3955 1.3954 1.478 1.0857 1.4746 1.0837 1.3948 1.088 1.395 1.0875 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 7 7 11 3 3 3 6 6 13 5 5 5 8 8 9 4 4 4 8 8 31 6 6 6 7 7 33 6 6 6 15 15 17 3 3 3 12 12 35 1 1 4 10 10 10 11 11 37 5 5 16 4 4 4 39 39 40 9 9 16 13 13 15 9 9 9 43 43 44 9 9 21 13 13 23 15 15 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 10 28 10 28 28 7 11 14 11 14 14 6 13 29 13 29 29 8 9 30 9 30 30 8 31 32 31 32 32 7 33 34 33 34 34 15 17 18 17 18 18 12 35 36 35 36 36 4 12 12 11 37 38 37 38 38 16 19 19 39 40 41 40 41 41 16 20 20 15 42 42 43 44 45 44 45 45 21 46 46 23 24 24 22 47 47 22 48 48 20 21 21 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 110.8499 102.9748 108.523 122.7596 106.3433 104.6735 108.9305 99.033 115.8207 115.3433 110.9795 106.4121 105.4195 117.0991 108.6246 111.0056 108.8263 105.6787 111.1731 111.8652 106.8732 115.3099 104.9428 105.933 111.2332 110.0499 110.7955 109.1473 109.6235 105.8382 112.729 110.1376 110.4956 109.7322 106.9018 106.6184 106.3923 112.2103 112.1207 109.5611 110.9946 105.6197 103.4562 114.8724 112.3965 105.0872 111.4462 109.2254 124.7688 123.8247 111.3923 102.8827 111.3512 111.5675 108.7803 111.0748 110.8969 122.6298 119.9653 117.2857 110.2225 112.914 112.4119 107.148 106.3027 107.4856 116.8802 123.6702 119.4307 123.5393 119.9934 116.4673 112.9532 111.5919 111.1412 107.3082 106.4589 107.0503 125.0487 117.9298 116.898 120.0339 120.0402 119.9259 121.1623 122.2931 116.4784 120.4363 121.3868 118.1607 121.1493 121.1296 117.7049 120.0415 120.9328 119.008 120.027 120.8668 119.1061 120.0036 120.0042 119.9914 120.0051 119.9978 119.9971 119.9969 120.0057 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D181 5 5 5 10 10 10 28 28 28 4 4 4 10 10 10 28 28 28 4 4 4 5 5 5 28 28 28 3 3 3 11 11 11 14 14 14 3 3 7 7 14 14 3 3 3 7 7 7 11 11 11 3 3 3 13 13 13 29 29 29 3 3 6 6 29 29 5 5 5 9 9 9 30 30 30 5 5 5 8 8 8 30 30 30 4 4 4 31 31 31 32 32 32 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 15 15 17 17 3 3 3 35 35 35 36 36 36 1 1 1 4 4 4 5 5 19 19 5 5 16 16 9 9 20 20 9 9 16 16 9 9 46 46 13 13 24 24 13 13 23 23 15 15 47 47 18 18 48 48 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 11 14 7 11 14 7 11 14 6 13 29 6 13 29 6 13 29 12 35 36 12 35 36 12 35 36 8 31 32 8 31 32 8 31 32 1 12 1 12 1 12 39 40 41 39 40 41 39 40 41 8 9 30 8 9 30 8 9 30 16 19 16 19 16 19 7 33 34 7 33 34 7 33 34 15 17 18 15 17 18 15 17 18 6 33 34 6 33 34 6 33 34 16 20 16 20 16 20 43 44 45 43 44 45 43 44 45 21 46 21 46 21 46 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 15 42 15 42 23 24 23 24 13 42 13 42 22 47 22 47 22 48 22 48 25 49 25 49 26 50 26 50 2 21 2 21 2 20 2 20 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -64.4777 174.6771 61.427 162.5257 41.6805 -71.5696 51.9562 -68.8891 177.8608 63.5707 -172.4541 -52.9296 -174.3722 -50.397 69.1275 -54.2006 69.7746 -170.7009 -44.1569 -158.1059 76.1893 -169.7892 76.2617 -49.4431 69.2546 -44.6945 -170.3993 56.5 -64.5904 178.7059 166.7486 45.6582 -71.0456 -72.1577 166.7519 50.0481 155.9219 -25.4119 39.8966 -141.4372 -83.6415 95.0247 175.768 -64.4407 57.375 -59.375 60.4163 -177.768 66.8421 -173.3666 -51.5509 -57.7611 171.7398 56.2205 174.4986 43.9995 -71.5197 58.6016 -71.8975 172.5832 -133.7107 50.3668 -12.6184 171.459 105.2089 -70.7137 54.149 -68.7728 173.6934 -177.1711 59.907 -57.6267 -61.0353 176.0428 58.509 -59.6138 60.1931 178.8722 172.0494 -68.1438 50.5353 56.4779 176.2847 -65.0362 -52.9354 70.2126 -174.539 68.6825 -168.1696 -52.9212 -175.8173 -52.6694 62.579 46.1053 -132.3026 -75.407 106.1851 168.3349 -10.073 -59.8329 61.1703 -179.4145 58.1091 179.1123 -61.4725 177.7224 -61.2744 58.1408 127.6425 -56.5347 8.8077 -175.3695 -109.8554 65.9673 27.2702 -89.089 146.4169 148.0949 31.7357 -92.7584 -93.7207 149.92 25.4259 178.0707 -63.7482 58.5816 -0.6104 117.5707 -120.0995 -1.4766 178.6115 174.5489 -5.363 -93.8593 86.1342 90.0042 -90.0023 -16.8562 163.0585 161.6224 -18.4628 3.7663 -179.2965 -174.6032 2.334 -1.1705 177.3414 -177.0322 1.4798 -179.9833 -1.5295 0.0232 178.4769 179.9915 -0.096 -0.015 179.8975 -176.5712 4.8781 6.3211 -172.2296 175.2571 -6.1918 -3.302 175.249 -0.0216 179.6637 -178.505 1.1803 0.0052 179.9903 -179.9089 0.0762 0.0118 179.939 -179.6736 0.2537 -0.0035 -179.9308 -179.9886 0.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20271 LenP2D= 63715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.47D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00232 0.00306 0.00471 0.00599 0.00646 0.00684 0.00860 0.01270 0.01321 0.01383 0.01476 0.01538 0.01659 0.01754 0.01993 0.02030 0.02075 0.02138 0.02140 0.02154 0.02155 0.02156 0.02158 0.02163 0.02174 0.02180 0.02205 0.02413 0.02679 0.03117 0.03479 0.03749 0.03916 0.04128 0.04321 0.04483 0.04642 0.04785 0.04834 0.04979 0.05136 0.05240 0.05304 0.05342 0.05449 0.05560 0.05574 0.05668 0.05756 0.06002 0.06118 0.06343 0.06700 0.07167 0.07704 0.08021 0.08040 0.08174 0.08331 0.08539 0.10619 0.11029 0.12363 0.13374 0.14522 0.15345 0.15582 0.15811 0.15873 0.15970 0.15985 0.15993 0.15997 0.16000 0.16000 0.16001 0.16005 0.16021 0.16049 0.16070 0.16094 0.16295 0.18484 0.18919 0.19536 0.20059 0.21896 0.21996 0.22021 0.22571 0.23250 0.23544 0.24078 0.24693 0.24887 0.25002 0.25083 0.26175 0.26846 0.26980 0.27451 0.27872 0.27919 0.28287 0.28414 0.28932 0.29194 0.29640 0.29999 0.30331 0.33215 0.33238 0.33534 0.33883 0.33913 0.33950 0.34027 0.34097 0.34135 0.34227 0.34250 0.34268 0.34300 0.34385 0.34447 0.34494 0.34585 0.34623 0.34907 0.35021 0.35089 0.35198 0.35258 0.35270 0.35278 0.35313 0.35518 0.35630 0.36187 0.38634 0.41258 0.42182 0.42779 0.46203 0.46473 0.46652 0.47680 0.52988 0.53412 0.58734 0.86891 0.93231 RFO step: Lambda=-4.52792466D-07. 1 2 0.00108621 0.00000070 0.00000042 0.00000026 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 R57 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 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 D181 2.36992 2.41586 2.95925 2.95341 2.93932 2.10650 2.91408 2.91659 2.95226 2.97395 2.89416 2.10197 2.93396 2.98048 2.10184 2.93311 2.09417 2.08950 2.09341 2.08778 2.89149 2.97179 2.86817 2.93731 2.08156 2.08485 2.91205 2.09421 2.08722 2.60254 2.81998 2.08755 2.08570 2.08707 2.75574 2.60446 2.07487 2.08503 2.08807 2.08501 2.57594 2.07459 2.68966 2.68920 2.78206 2.07380 2.80700 2.07170 2.66674 2.07146 2.66609 2.07123 2.67318 2.07065 2.67284 2.07076 2.07006 1.93277 1.80953 1.85349 2.17266 1.83930 1.83342 1.92901 1.76835 1.98432 2.01316 1.93045 1.83369 1.83436 2.01605 1.87762 1.95841 1.89400 1.87916 1.94001 1.95623 1.85320 2.00721 1.85893 1.83550 1.93481 1.90539 1.92899 1.90386 1.92820 1.86084 1.95491 1.92382 1.91563 1.92439 1.88171 1.86051 1.85506 1.94096 1.96944 1.89702 1.95476 1.84698 1.78671 1.96513 1.95428 1.96055 1.93405 1.86490 2.19398 2.19389 1.89529 1.84487 1.94520 2.00069 1.88054 1.93295 1.85742 2.11024 2.09707 2.07417 1.90388 1.94992 1.96363 1.88134 1.88092 1.88117 2.02973 2.13440 2.11833 2.16613 2.07514 2.03972 1.93927 1.93268 1.92026 1.89862 1.88478 1.88678 2.16305 2.03277 2.08287 2.11411 2.10610 2.06166 2.14166 2.10966 2.03057 2.12646 2.12686 2.02978 2.13376 2.12289 2.02619 2.11111 2.08156 2.09020 2.11108 2.08904 2.08268 2.09912 2.08915 2.09491 2.09959 2.08912 2.09447 2.08373 2.09957 2.09988 -1.06995 3.07070 1.11306 2.84548 0.70294 -1.25469 0.91825 -1.22428 3.10127 1.10036 -3.01454 -0.91557 -3.00935 -0.84107 1.25791 -0.89678 1.27150 -2.91271 -0.72806 -2.83707 1.34424 -2.95407 1.22012 -0.88176 1.21390 -0.89510 -2.99698 0.93734 -1.16036 3.08139 2.92974 0.83204 -1.20940 -1.27592 2.90956 0.86813 2.73233 -0.41481 0.64892 -2.49822 -1.48139 1.65466 3.00762 -1.19738 0.92139 -1.09332 0.98486 3.10363 1.08984 -3.11516 -0.99639 -1.06799 2.94190 0.94679 3.01085 0.73757 -1.25755 0.93659 -1.33670 2.95137 -2.24401 0.96105 -0.14195 3.06311 1.94103 -1.13709 1.00744 -1.14209 3.09699 -3.02943 1.10423 -0.93989 -1.00379 3.12987 1.08575 -1.05535 1.00644 3.07883 2.98961 -1.23179 0.84060 0.95061 3.01239 -1.19840 -0.91708 1.23212 -3.02638 1.18153 -2.95245 -0.92776 -3.06159 -0.91238 1.11230 0.81446 -2.36757 -1.27614 1.82501 2.97266 -0.20937 -1.05457 1.05748 -3.14099 0.98170 3.09376 -1.10471 3.08411 -1.08703 0.99769 2.27769 -0.96661 0.18517 -3.05913 -1.87918 1.15971 0.46086 -1.57746 2.59470 2.57302 0.53470 -1.57632 -1.62566 2.61920 0.50818 3.11014 -1.09146 0.93347 -0.02590 2.05568 -2.20257 -0.11226 3.10288 2.96668 -0.10136 -2.42506 0.77249 0.77869 -2.30694 -0.25960 2.80981 2.92203 -0.29175 0.10818 -3.09015 -3.07588 0.00898 -0.05612 3.07084 -3.09223 0.03473 -3.08960 0.07922 -0.00258 -3.11695 3.07980 -0.03190 -0.00748 -3.11918 -3.13088 0.03857 0.06505 -3.04869 3.10346 -0.06580 -0.02427 3.08965 0.00778 -3.12920 3.12201 -0.01496 0.01240 -3.12469 3.12421 -0.01288 -0.00291 3.13848 3.13405 -0.00774 -0.00707 3.13472 3.13000 -0.01139 0.00002 0.00006 0.00009 0.00003 0.00004 -0.00006 -0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00011 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0.00031 0.00033 0.00054 0.00049 0.00051 -0.00035 -0.00008 -0.00015 0.00013 -0.00036 -0.00008 0.00109 0.00161 0.00173 0.00119 0.00171 0.00184 0.00121 0.00173 0.00185 -0.00198 -0.00253 -0.00258 -0.00145 -0.00200 -0.00205 -0.00018 -0.00044 0.00050 0.00023 0.00017 0.00035 -0.00051 -0.00033 -0.00026 0.00000 -0.00006 0.00020 0.00024 0.00013 0.00003 -0.00008 0.00013 0.00024 -0.00015 -0.00005 0.00024 -0.00007 0.00007 -0.00024 -0.00015 0.00002 0.00003 0.00020 0.00011 -0.00027 0.00021 -0.00016 -0.00029 0.00008 -0.00039 -0.00002 -0.00016 -0.00011 0.00015 0.00021 -0.00004 0.00009 -0.00021 -0.00007 0.00015 0.00010 0.00009 0.00005 -0.00005 -0.00001 -0.00018 -0.00014 0.00001 0.00002 0.00027 0.00004 0.00004 -0.00013 -0.00005 0.00003 0.00000 0.00010 -0.00008 -0.00021 0.00001 -0.00020 -0.00005 0.00002 0.00007 0.00003 0.00003 0.00005 -0.00007 0.00007 0.00001 0.00012 0.00005 -0.00006 0.00011 -0.00002 0.00003 0.00009 0.00025 -0.00001 0.00001 0.00001 0.00005 0.00006 0.00002 0.00004 0.00000 0.00002 0.00004 0.00006 0.00012 0.00006 0.00007 0.00001 0.00006 0.00001 -0.00002 0.00002 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 0.00030 0.00013 0.00001 0.00004 -0.00033 -0.00017 0.00000 0.00001 0.00017 0.00011 -0.00020 -0.00006 0.00013 0.00012 0.00002 0.00006 0.00002 -0.00034 0.00016 -0.00007 -0.00012 -0.00003 -0.00001 0.00005 -0.00016 0.00020 -0.00005 0.00017 -0.00010 -0.00005 -0.00008 0.00005 -0.00005 0.00002 0.00002 0.00004 -0.00015 -0.00017 0.00009 0.00010 0.00006 0.00008 -0.00016 0.00001 0.00007 0.00002 0.00006 -0.00002 -0.00008 0.00009 -0.00001 0.00012 -0.00018 0.00002 -0.00013 0.00006 0.00010 -0.00022 0.00009 0.00018 -0.00009 0.00004 -0.00001 0.00000 -0.00001 0.00007 -0.00008 0.00003 0.00005 0.00009 0.00000 -0.00005 -0.00003 -0.00001 0.00017 -0.00010 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00011 0.00000 -0.00014 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00008 0.00004 -0.00011 0.00009 -0.00001 -0.00008 -0.00001 0.00002 -0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00003 -0.00005 0.00032 0.00019 0.00019 -0.00005 -0.00018 -0.00018 0.00009 -0.00005 -0.00005 -0.00081 -0.00057 -0.00091 -0.00026 -0.00001 -0.00035 -0.00079 -0.00054 -0.00088 0.00001 0.00007 0.00003 -0.00060 -0.00054 -0.00058 0.00000 0.00006 0.00002 0.00031 0.00007 0.00004 0.00039 0.00015 0.00012 0.00024 0.00000 -0.00003 0.00049 0.00041 0.00043 0.00034 0.00065 0.00057 -0.00037 -0.00040 -0.00030 -0.00040 -0.00043 -0.00032 -0.00042 -0.00045 -0.00035 0.00052 0.00049 0.00053 0.00025 0.00021 0.00025 0.00062 0.00059 0.00063 -0.00031 -0.00129 0.00000 -0.00098 -0.00016 -0.00114 0.00024 0.00023 0.00018 0.00026 0.00025 0.00020 0.00030 0.00029 0.00024 -0.00033 -0.00039 -0.00035 -0.00047 -0.00053 -0.00049 -0.00047 -0.00054 -0.00049 -0.00063 -0.00060 -0.00054 -0.00037 -0.00034 -0.00028 -0.00039 -0.00036 -0.00029 0.00033 0.00036 0.00056 0.00059 0.00037 0.00040 0.00092 0.00076 0.00083 0.00069 0.00054 0.00060 0.00086 0.00070 0.00077 -0.00046 -0.00027 -0.00036 -0.00018 -0.00056 -0.00038 0.00024 0.00042 0.00041 0.00017 0.00035 0.00035 0.00021 0.00039 0.00038 -0.00048 -0.00070 -0.00062 -0.00040 -0.00061 -0.00054 0.00000 -0.00062 0.00096 0.00034 0.00146 0.00215 0.00052 0.00120 -0.00017 0.00044 -0.00020 0.00041 0.00040 -0.00003 0.00043 0.00000 -0.00047 -0.00008 -0.00066 -0.00026 0.00076 0.00024 0.00009 -0.00042 -0.00057 -0.00034 0.00008 0.00032 0.00155 -0.00121 0.00195 -0.00081 -0.00149 0.00125 -0.00187 0.00087 -0.00020 -0.00019 0.00032 0.00033 -0.00015 0.00001 -0.00039 -0.00023 0.00013 0.00006 0.00012 0.00005 0.00005 0.00012 -0.00011 -0.00004 2.36993 2.41588 2.95952 2.95345 2.93937 2.10637 2.91403 2.91662 2.95226 2.97405 2.89407 2.10176 2.93396 2.98028 2.10179 2.93313 2.09424 2.08953 2.09344 2.08783 2.89142 2.97186 2.86818 2.93743 2.08161 2.08479 2.91216 2.09419 2.08724 2.60262 2.82023 2.08754 2.08570 2.08709 2.75579 2.60452 2.07488 2.08507 2.08808 2.08502 2.57597 2.07466 2.68977 2.68926 2.78213 2.07380 2.80706 2.07172 2.66672 2.07148 2.66615 2.07124 2.67320 2.07067 2.67282 2.07078 2.07009 1.93307 1.80966 1.85349 2.17269 1.83897 1.83325 1.92902 1.76836 1.98448 2.01327 1.93026 1.83363 1.83449 2.01616 1.87765 1.95847 1.89402 1.87882 1.94017 1.95616 1.85308 2.00718 1.85892 1.83555 1.93465 1.90559 1.92894 1.90403 1.92810 1.86079 1.95483 1.92387 1.91558 1.92441 1.88173 1.86055 1.85490 1.94079 1.96953 1.89712 1.95482 1.84706 1.78656 1.96514 1.95436 1.96057 1.93412 1.86489 2.19391 2.19398 1.89528 1.84499 1.94502 2.00071 1.88041 1.93301 1.85752 2.11003 2.09716 2.07434 1.90379 1.94996 1.96363 1.88134 1.88092 1.88124 2.02965 2.13443 2.11838 2.16623 2.07513 2.03966 1.93924 1.93267 1.92043 1.89852 1.88478 1.88675 2.16307 2.03276 2.08288 2.11422 2.10611 2.06152 2.14166 2.10968 2.03052 2.12649 2.12687 2.02975 2.13377 2.12294 2.02619 2.11119 2.08160 2.09008 2.11117 2.08903 2.08260 2.09911 2.08917 2.09490 2.09956 2.08920 2.09441 2.08375 2.09961 2.09983 -1.06963 3.07089 1.11325 2.84543 0.70276 -1.25488 0.91834 -1.22433 3.10122 1.09954 -3.01511 -0.91648 -3.00961 -0.84107 1.25755 -0.89757 1.27096 -2.91359 -0.72806 -2.83700 1.34427 -2.95467 1.21958 -0.88234 1.21390 -0.89504 -2.99696 0.93765 -1.16029 3.08143 2.93013 0.83219 -1.20928 -1.27568 2.90956 0.86810 2.73282 -0.41440 0.64935 -2.49788 -1.48073 1.65523 3.00725 -1.19779 0.92109 -1.09372 0.98443 3.10331 1.08942 -3.11562 -0.99674 -1.06747 2.94239 0.94731 3.01110 0.73778 -1.25730 0.93721 -1.33612 2.95199 -2.24432 0.95976 -0.14194 3.06214 1.94088 -1.13823 1.00768 -1.14186 3.09716 -3.02917 1.10448 -0.93968 -1.00349 3.13016 1.08600 -1.05568 1.00604 3.07848 2.98915 -1.23232 0.84012 0.95013 3.01185 -1.19889 -0.91771 1.23152 -3.02691 1.18116 -2.95279 -0.92804 -3.06197 -0.91274 1.11201 0.81479 -2.36720 -1.27559 1.82561 2.97303 -0.20896 -1.05365 1.05824 -3.14016 0.98240 3.09429 -1.10411 3.08496 -1.08633 0.99846 2.27723 -0.96689 0.18480 -3.05931 -1.87974 1.15933 0.46110 -1.57704 2.59512 2.57319 0.53505 -1.57598 -1.62545 2.61960 0.50857 3.10966 -1.09216 0.93285 -0.02630 2.05507 -2.20311 -0.11226 3.10226 2.96765 -0.10101 -2.42360 0.77464 0.77921 -2.30574 -0.25977 2.81025 2.92182 -0.29134 0.10857 -3.09018 -3.07545 0.00899 -0.05659 3.07077 -3.09289 0.03447 -3.08884 0.07946 -0.00248 -3.11737 3.07923 -0.03224 -0.00740 -3.11887 -3.12933 0.03736 0.06700 -3.04950 3.10196 -0.06456 -0.02614 3.09052 0.00758 -3.12939 3.12233 -0.01464 0.01224 -3.12469 3.12382 -0.01311 -0.00279 3.13854 3.13417 -0.00769 -0.00702 3.13484 3.12989 -0.01143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.005688 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.992385e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 11 22 4 5 10 28 7 11 14 6 13 29 8 9 30 8 31 32 33 34 15 17 18 12 35 36 12 37 38 16 19 39 40 41 16 20 42 43 44 45 21 46 23 24 22 47 22 48 25 49 26 50 27 51 27 52 53 1.2541 1.2784 1.566 1.5629 1.5554 1.1147 1.5421 1.5434 1.5623 1.5737 1.5315 1.1123 1.5526 1.5772 1.1122 1.5521 1.1082 1.1057 1.1078 1.1048 1.5301 1.5726 1.5178 1.5544 1.1015 1.1033 1.541 1.1082 1.1045 1.3772 1.4923 1.1047 1.1037 1.1044 1.4583 1.3782 1.098 1.1034 1.105 1.1033 1.3631 1.0978 1.4233 1.4231 1.4722 1.0974 1.4854 1.0963 1.4112 1.0962 1.4108 1.096 1.4146 1.0957 1.4144 1.0958 1.0954 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 4 4 4 5 5 10 3 3 3 7 7 11 3 3 3 6 6 13 5 5 5 8 8 9 4 4 4 8 8 31 6 6 6 7 7 33 6 6 6 15 15 17 3 3 3 12 12 35 1 1 4 10 10 10 11 11 37 5 5 16 4 4 4 39 39 40 9 9 16 13 13 15 9 9 9 43 43 44 9 9 21 13 13 23 15 15 22 18 18 22 2 2 20 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 10 28 10 28 28 7 11 14 11 14 14 6 13 29 13 29 29 8 9 30 9 30 30 8 31 32 31 32 32 7 33 34 33 34 34 15 17 18 17 18 18 12 35 36 35 36 36 4 12 12 11 37 38 37 38 38 16 19 19 39 40 41 40 41 41 16 20 20 15 42 42 43 44 45 44 45 45 21 46 46 23 24 24 22 47 47 22 48 48 20 21 21 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 110.7398 103.6785 106.197 124.484 105.3844 105.0471 110.5243 101.3191 113.6931 115.3457 110.6069 105.0626 105.1011 115.511 107.58 112.2087 108.5182 107.6679 111.1546 112.0837 106.1804 115.0047 106.5086 105.1662 110.8565 109.1709 110.5228 109.0829 110.4778 106.6185 112.008 110.2268 109.7573 110.2596 107.8142 106.5994 106.2869 111.2086 112.8407 108.6911 111.9996 105.8241 102.371 112.5934 111.9722 112.3312 110.813 106.8511 125.706 125.7007 108.5924 105.7031 111.4519 114.6312 107.7473 110.7498 106.4224 120.9081 120.1532 118.841 109.0841 111.7222 112.5079 107.7927 107.7689 107.7833 116.2949 122.2921 121.3715 124.1104 118.8965 116.8672 111.1122 110.7342 110.0228 108.7827 107.9897 108.1043 123.9339 116.469 119.3396 121.1295 120.6709 118.1247 122.7078 120.8746 116.3433 121.8375 121.8599 116.2977 122.2556 121.6324 116.0921 120.9578 119.2645 119.7594 120.9561 119.6931 119.329 120.2707 119.6995 120.0293 120.2976 119.6979 120.0041 119.3892 120.2967 120.3141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 10 10 10 28 28 28 4 4 4 10 10 10 28 28 28 4 4 4 5 5 5 28 28 28 3 3 3 11 11 11 14 14 14 3 3 7 7 14 14 3 3 3 7 7 7 11 11 11 3 3 3 13 13 13 29 29 29 3 3 6 6 29 29 5 5 5 9 9 9 30 30 30 5 5 5 8 8 8 30 30 30 4 4 4 31 31 31 32 32 32 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 15 15 17 17 3 3 3 35 35 35 36 36 36 1 1 1 4 4 4 5 5 19 19 5 5 16 16 9 9 20 20 9 9 16 16 9 9 46 46 13 13 24 24 13 13 23 23 15 15 47 47 18 18 48 48 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 11 14 7 11 14 7 11 14 6 13 29 6 13 29 6 13 29 12 35 36 12 35 36 12 35 36 8 31 32 8 31 32 8 31 32 1 12 1 12 1 12 39 40 41 39 40 41 39 40 41 8 9 30 8 9 30 8 9 30 16 19 16 19 16 19 7 33 34 7 33 34 7 33 34 15 17 18 15 17 18 15 17 18 6 33 34 6 33 34 6 33 34 16 20 16 20 16 20 43 44 45 43 44 45 43 44 45 21 46 21 46 21 46 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 15 42 15 42 23 24 23 24 13 42 13 42 22 47 22 47 22 48 22 48 25 49 25 49 26 50 26 50 2 21 2 21 2 20 2 20 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 -61.3036 175.9382 63.7739 163.0338 40.2755 -71.8887 52.6121 -70.1462 177.6896 63.0459 -172.7207 -52.4584 -172.423 -48.1895 72.0728 -51.3818 72.8517 -166.886 -41.715 -162.5519 77.0194 -169.2555 69.9075 -50.5211 69.5513 -51.2856 -171.7143 53.7055 -66.4839 176.5505 167.8618 47.6723 -69.2932 -73.105 166.7055 49.74 156.5511 -23.7669 37.1805 -143.1375 -84.8771 94.8048 172.3238 -68.605 52.7915 -62.6428 56.4283 177.8249 62.4431 -178.4857 -57.0892 -61.1914 168.5587 54.2469 172.5093 42.2594 -72.0524 53.6624 -76.5874 169.1008 -128.5726 55.0638 -8.1329 175.5035 111.2131 -65.1505 57.7221 -65.4368 177.4442 -173.5735 63.2675 -53.8515 -57.5129 179.3281 62.2091 -60.4669 57.6645 176.4039 171.2921 -70.5764 48.163 54.4658 172.5973 -68.6633 -52.545 70.5954 -173.3987 67.6968 -169.1628 -53.1569 -175.416 -52.2756 63.7302 46.6653 -135.6515 -73.1177 104.5655 170.321 -11.9959 -60.4224 60.5893 -179.9652 56.2475 177.2591 -63.2953 176.7062 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 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1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 4.4055 1.0514 -2.9286 5.3935 -194.0831 -169.3385 -153.0707 28.0115 8.9688 4.3067 -21.9190 2.8256 19.0934 28.0115 8.9688 4.3067 225.0068 103.6669 14.0967 -55.6997 7.2953 -65.2220 21.2148 16.1132 -27.0861 25.4563 -8982.9708 -5100.6107 -1022.1980 622.3442 351.5998 419.7888 68.6019 12.6933 -43.8713 -2136.6909 -1477.4804 -934.9495 -0.0965 -103.7234 42.7580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2662999999998 AuxInfo=1/0/N:17,14,27,25,26,23,24,10,12,21,8,18,7,20,16,19,15,22,13,3,6,11,5,9,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,26.1,27.1/rA:53O1O1CCCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s1s4;s10s11;s5;s4;s9;s13s15;s9;s9;s13;s15;s18;s2s20s21;s19;s19;s23;s24;s25s26;s3;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s14;s14;s14;s16;s17;s17;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2367032 0.1580366 0.1071944 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= 310 310 310 310 311 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20199 LenP2D= 63251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1116.65292452686 -1116.72447562033 -0.071551093473 -1116.97334167949 -0.248866059156 -1113.77269259152 3.200649087963 -1116.81466875820 -3.041976166679 -1117.08798906886 -0.273320310662 -1117.14414854020 -0.056159471338 -1117.15024361777 -0.006095077571 -1117.15102395836 -0.000780340587 -1117.15108281614 -0.000058857782 -1117.15147884054 -0.000396024399 -1117.15147825686 0.000000583678 -1117.15148019263 -0.000001935766 -1117.15148077807 -0.000000585444 -1117.15148101126 -0.000000233187 -1117.15148103769 -0.000000026432 -1117.15148103918 -0.000000001490 -1117.15148103959 -0.000000000402 -1117.15148103952 0.000000000065 -1117.15148104 19 1.112980255221e+03 -7.586395785844e+03 2.861896673139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73325353e+00 4.13653850e-01 -1.15218511e+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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011994082 -0.048142123 0.010081128 -0.062380962 0.025500869 0.028824052 -0.003862252 0.012240400 -0.009797778 -0.007147908 0.006149299 0.007806020 -0.014512004 -0.003248221 0.010092310 0.007635955 -0.001872032 -0.002970938 -0.001536267 -0.005857612 -0.000411093 -0.000358454 0.004504949 -0.000960839 -0.007917083 0.000045616 0.006478910 0.010703906 0.005876294 0.006999631 0.001738464 0.010325264 -0.004648238 -0.007023604 0.002903407 -0.014543345 -0.000581758 -0.017839910 -0.003256997 0.003674727 0.001930435 -0.003156082 0.023435539 -0.008645673 -0.008502197 -0.016852815 -0.000731894 -0.000356535 0.000056766 0.002612472 -0.007837312 0.019918091 -0.009089833 -0.008281481 0.006059476 -0.002732229 0.002371221 -0.025973033 -0.006639536 0.003601995 -0.005278224 0.009622044 0.005439684 0.043077238 -0.011902260 -0.016514951 0.001721850 0.006824787 0.011940874 0.000749714 0.000932710 -0.011546079 0.003783933 0.003289883 0.010069211 0.003733568 0.005327054 -0.009285517 0.010920918 0.008503998 -0.000872549 -0.004229828 -0.004742933 0.004650604 0.003458719 -0.002514673 -0.009639528 0.000258327 0.003392331 0.005419302 -0.000035056 0.000414578 0.006845889 0.001213619 -0.005657296 -0.002440463 -0.000128678 -0.000468874 -0.008368487 -0.006962270 -0.001756260 0.001367856 -0.004464299 0.013799001 -0.001445117 0.001768691 0.003851148 -0.004542806 0.004047123 -0.000405077 0.006782468 0.008688449 -0.003721835 0.003639064 0.000049254 -0.005918404 0.001277440 -0.005418108 0.002795618 -0.003284063 0.004847548 0.004940753 -0.001465391 0.000981140 0.005688039 0.001382438 0.006155329 0.004107974 0.001005028 0.000279152 -0.006184742 -0.001594220 -0.004362473 0.001538598 0.000684248 0.005340344 -0.006798235 -0.005023724 -0.000812405 0.006539333 0.002753329 -0.008126354 -0.002222642 0.001798728 -0.003540645 -0.003417776 0.003137212 -0.004657897 -0.002378646 -0.003714684 0.003133971 0.001629166 0.005747405 0.001581572 0.003206213 -0.005631739 0.005154918 0.004396481 -0.000103892 0.062380962 0.010338888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.18133702802 -1117.18138841182 -0.000051383801 -1117.18138824219 0.000000169626 -1117.18138867035 -0.000000428158 -1117.18138880263 -0.000000132278 -1117.18138881937 -0.000000016743 -1117.18138882202 -0.000000002651 -1117.18138882211 -0.000000000086 -1117.18138882215 -0.000000000042 -1117.18138882 9 1.111373588190e+03 -7.526730617382e+03 2.832903163456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 2818572288 MDV= 1466056067 LenX= 1466056067 LenY= 1465951942 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= 52003 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762339 -18.735314 -9.990338 -9.974007 -9.943414 -9.936571 -9.936202 -9.933653 -9.930999 -9.926959 -9.926028 -9.925768 -9.922375 -9.921966 -9.921797 -9.921759 -9.921210 -9.920652 -9.918272 -9.912167 -9.911526 -9.909436 -9.909209 -9.906486 -9.905482 -9.905222 -9.904867 -0.957647 -0.924393 -0.817228 -0.794054 -0.791052 -0.750690 -0.738662 -0.711862 -0.704618 -0.691021 -0.685400 -0.674556 -0.659005 -0.631401 -0.615048 -0.604310 -0.580093 -0.573063 -0.559920 -0.556706 -0.539924 -0.521361 -0.516124 -0.488094 -0.482556 -0.459113 -0.452577 -0.446255 -0.438700 -0.431631 -0.424115 -0.417838 -0.411175 -0.408613 -0.406409 -0.401617 -0.393816 -0.389801 -0.388133 -0.381768 -0.370118 -0.369456 -0.360962 -0.359650 -0.355618 -0.353307 -0.345618 -0.342782 -0.341209 -0.336576 -0.334164 -0.328033 -0.320594 -0.318360 -0.316479 -0.314541 -0.302812 -0.299601 -0.296028 -0.292237 -0.284257 -0.275843 -0.268652 -0.246329 -0.241628 -0.237209 -0.206629 -0.198857 -0.187335 -0.108584 -0.071161 -0.068787 -0.054024 -0.042751 0.002207 0.048256 0.055816 0.062907 0.067157 0.075319 0.078152 0.085890 0.088226 0.094602 0.099019 0.102793 0.108812 0.112587 0.116673 0.119046 0.122969 0.124456 0.125199 0.128289 0.133482 0.133700 0.141329 0.144015 0.150936 0.152780 0.157556 0.159609 0.162571 0.169067 0.174164 0.174353 0.180594 0.183652 0.184524 0.189901 0.192961 0.198151 0.199061 0.203836 0.205442 0.213788 0.219500 0.223989 0.226676 0.232281 0.235210 0.238396 0.244513 0.253275 0.256634 0.257511 0.266974 0.276007 0.285792 0.289787 0.290469 0.295056 0.300224 0.306342 0.306908 0.314418 0.317006 0.321458 0.326487 0.334922 0.336419 0.343903 0.349760 0.351747 0.353616 0.354976 0.360633 0.363476 0.367321 0.370161 0.373955 0.377453 0.383481 0.389056 0.391008 0.396251 0.400229 0.407388 0.409429 0.411472 0.424445 0.431380 0.437480 0.441776 0.447227 0.449264 0.458740 0.459566 0.462900 0.471815 0.472825 0.479230 0.483427 0.491449 0.497878 0.501740 0.504359 0.511861 0.518023 0.523000 0.542032 0.547473 0.551148 0.555812 0.564917 0.569623 0.584865 0.591398 0.598141 0.602281 0.607812 0.615554 0.625737 0.637476 0.642443 0.643395 0.663452 0.674715 0.687414 0.696398 0.708220 0.732420 0.741642 0.748118 0.758001 0.764022 0.779881 0.803618 0.813977 0.830849 0.850045 0.856749 0.867076 0.873584 0.884825 0.888226 0.890453 0.900899 0.917110 0.925458 0.931412 0.935098 0.952897 0.962782 0.967317 0.978464 0.992178 0.999401 1.008167 1.011585 1.035100 1.048320 1.059305 1.074352 1.080729 1.081427 1.093140 1.105112 1.107779 1.118537 1.123292 1.145568 1.152725 1.160580 1.170229 1.176925 1.197136 1.219902 1.229072 1.245985 1.253120 1.269811 1.282407 1.295770 1.304908 1.312805 1.334133 1.378758 1.396484 1.403385 1.460446 1.480490 1.494742 1.501890 1.587637 1.628042 1.713442 1.717441 22.308010 22.410989 22.458553 22.508733 22.539058 22.540492 22.544329 22.564939 22.589357 22.602220 22.610604 22.614857 22.649555 22.653824 22.667961 22.672811 22.685782 22.697554 22.713960 22.734606 22.751408 22.756111 22.762261 22.773219 22.792286 41.550147 41.574637 29.116654 29.117565 15.955067 15.956212 15.957145 15.953741 15.953470 15.953526 15.956117 15.956871 15.957799 15.954109 15.955025 15.954450 15.956990 15.955594 15.956203 15.954589 15.952231 15.953707 15.955620 15.952582 15.956813 15.956566 15.955785 15.956841 15.955934 2.652602 2.603511 1.358080 1.469885 1.398369 1.514430 1.410985 1.485007 1.576893 1.591274 1.552399 1.479083 1.604412 1.406641 1.523260 1.499327 1.493507 1.412143 1.407406 1.494169 1.498212 1.347469 1.359000 1.223814 1.059176 1.399022 1.103992 1.249449 1.162551 1.241104 1.247779 1.421509 1.335015 1.115405 1.373480 1.283217 1.193812 1.200577 1.182488 1.434830 1.211235 1.098408 1.191913 1.401073 1.355346 1.253809 1.185424 1.376613 1.545719 1.392594 1.517036 1.601785 1.430358 1.268296 1.343799 1.402329 1.377247 1.566003 1.442168 1.272486 1.231251 1.425450 1.452598 1.208233 1.149082 1.522202 1.534986 2.089467 2.357391 1.713422 1.996266 1.515530 1.374210 1.455684 1.524206 1.267348 1.547490 1.161902 1.192522 1.291433 1.375660 1.241897 1.282908 1.173593 1.176807 1.255926 1.160027 1.262156 1.167999 1.086399 1.156733 1.167452 1.209707 1.238906 1.243855 1.288008 1.441134 1.386477 1.307959 1.344819 1.373757 1.336150 1.337345 1.375684 1.285968 1.297939 1.478826 1.362580 1.450051 1.318488 1.493697 1.369083 1.320313 1.529017 1.219955 1.472238 1.409564 1.668076 1.387055 1.413670 1.529060 1.470565 1.462019 1.530959 1.456254 1.421534 1.626315 1.776088 1.469748 1.458620 1.676310 1.799743 1.466764 1.330155 1.700292 1.829927 1.568618 1.567365 1.544510 1.739472 1.709435 1.856639 2.006499 1.701217 1.978420 2.010664 1.919026 1.933758 1.940624 1.862174 1.605096 1.904811 1.842191 1.872054 1.997225 2.008025 1.794556 1.999829 2.192892 1.950735 2.271493 2.015580 2.025739 2.027642 1.900796 1.964280 2.107361 2.161965 2.357455 1.983174 1.961389 2.310766 2.398562 2.162841 1.879379 1.993356 2.023129 2.580670 1.985877 2.169643 2.331921 2.073433 2.287939 2.190059 2.191765 2.269164 2.110307 2.250090 2.203002 2.436884 2.018406 2.947264 2.211996 1.939491 2.234253 2.054156 2.469937 2.114273 2.212411 2.390306 2.207735 2.271076 2.166538 2.335993 2.267745 2.193673 2.582766 2.294786 2.272070 2.435758 2.434338 2.498843 2.592045 2.856230 2.445184 2.853479 2.716774 2.916473 2.661580 2.880880 2.939996 2.880071 2.876058 2.861312 2.953789 2.917046 2.950729 3.051773 3.057952 3.044806 3.071959 2.889854 2.894223 3.015878 2.733797 2.966556 2.886043 2.910243 2.754196 2.748721 2.728725 2.699303 2.645470 2.711374 2.641110 2.736758 2.804736 2.774551 2.683406 2.995808 2.724440 2.928977 2.895282 2.891319 2.838642 2.804593 3.051389 2.857583 2.971906 3.008773 3.081770 3.237370 2.900380 2.942279 3.261849 3.378317 5.112797 5.182190 57.411209 57.408398 57.415086 57.411739 57.401927 57.398822 57.406084 57.407232 57.409500 57.399089 57.405170 57.396360 57.402056 57.403450 57.395701 57.397518 57.384205 57.392348 57.396808 57.404239 57.399088 57.393195 57.391882 57.393164 57.399575 105.842672 105.842426 1.111373588190D+03 PT10451.300S 2017-07-16T13:19:27.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|52 H 1S|2S|53 H 1S|2S 1.13247 0.85918 0.97592 0.83881 1.21408 1.12638 1.05495 0.37638 0.22628 0.34993 1.13246 0.85921 0.97338 0.84342 1.12600 1.28443 0.98578 0.26216 0.41771 0.33211 1.17430 0.81390 0.71737 0.61149 0.87672 0.85925 0.89353 0.02265 0.07186 0.11787 1.17426 0.81382 0.72225 0.51867 0.87992 0.87904 0.86152 -0.07191 -0.02129 -0.09798 1.17429 0.81377 0.71750 0.65937 0.86940 0.85380 0.90944 0.11302 0.03890 0.13033 1.17436 0.81395 0.71844 0.61357 0.83370 0.85883 0.90825 -0.01742 0.04788 0.16300 1.17424 0.81410 0.72113 0.65716 0.85495 0.90781 0.92018 0.08178 0.17296 0.24190 1.17423 0.81410 0.71914 0.64783 0.89669 0.87028 0.91397 0.16868 0.12996 0.21640 1.17428 0.81374 0.71591 0.65860 0.87766 0.86739 0.86377 0.03226 -0.05426 -0.05290 1.17419 0.81405 0.71956 0.64873 0.85810 0.91219 0.92861 0.08539 0.12904 0.29732 1.17464 0.81360 0.79453 0.37086 0.85302 0.88601 0.72446 0.13746 0.05590 0.17333 1.17419 0.81411 0.72482 0.61851 0.92078 0.86795 0.92094 0.19161 0.07686 0.22117 1.17433 0.81366 0.75071 0.46419 0.94313 0.90353 0.75710 -0.10478 -0.14914 0.18818 1.17419 0.81421 0.72228 0.72335 0.93018 0.93904 0.86259 0.24715 0.25988 0.14804 1.17440 0.81372 0.76247 0.33923 0.93434 0.87165 0.78357 -0.08131 -0.23931 0.01547 1.17432 0.81377 0.74644 0.60438 0.92326 0.93126 0.79167 0.14981 0.19604 0.26251 1.17421 0.81418 0.72263 0.72532 0.94004 0.93317 0.84979 0.25928 0.24574 0.13533 1.17444 0.81386 0.75889 0.48205 0.90344 0.91269 0.77585 -0.01785 0.16221 0.19274 1.17427 0.81371 0.75304 0.46063 0.87229 0.84374 0.92677 0.02195 0.03274 -0.18668 1.17433 0.81387 0.74718 0.63997 0.91380 0.91242 0.81597 0.19715 0.23153 0.23537 1.17438 0.81393 0.75432 0.56643 0.93382 0.89912 0.79804 0.15988 0.12438 0.20275 1.17451 0.81385 0.79108 0.34431 0.87722 0.90773 0.73795 0.06565 0.00014 0.13838 1.17435 0.81389 0.75190 0.53883 0.86044 0.84370 0.93136 0.12096 0.19754 0.20778 1.17435 0.81393 0.75194 0.53780 0.86711 0.83827 0.92915 0.15865 0.16622 0.18278 1.17437 0.81409 0.75423 0.51612 0.86160 0.83147 0.93469 0.13632 0.12058 0.09359 1.17438 0.81410 0.75566 0.51466 0.85503 0.83450 0.93559 0.09029 0.16029 0.09876 1.17438 0.81413 0.75517 0.52460 0.87018 0.84142 0.91419 0.17880 0.19443 -0.02228 0.51949 0.24225 0.51923 0.22826 0.51764 0.24065 0.51764 0.25528 0.51677 0.24765 0.52151 0.25245 0.52071 0.24959 0.52577 0.19953 0.51973 0.23560 0.51222 0.23074 0.51241 0.23290 0.51172 0.23849 0.51690 0.24761 0.51603 0.24646 0.51741 0.22087 0.51638 0.24099 0.51505 0.25710 0.51190 0.23766 0.52180 0.23628 0.51544 0.20824 0.51585 0.22224 0.52065 0.20342 0.51974 0.23440 0.52059 0.24363 0.52022 0.24627 0.52014 0.24411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.154381 -0.216652 -0.158966 0.341687 -0.279806 -0.114557 -0.546222 -0.551272 0.103544 -0.567186 0.016181 -0.530960 0.259075 -0.820904 0.625771 -0.593472 -0.799696 -0.158327 0.287527 -0.681591 -0.427038 0.149169 -0.440758 -0.420207 -0.237063 -0.233256 -0.245017 0.238262 0.252519 0.241705 0.227077 0.235582 0.226034 0.229703 0.274697 0.244667 0.257044 0.254699 0.249785 0.235493 0.237512 0.261716 0.242628 0.227852 0.250433 0.241920 0.276320 0.261911 0.275930 0.245866 0.235774 0.233503 0.235748 0.00000 -9.93657 -9.93620 -9.93365 -9.93100 -9.92696 -9.92603 -9.92577 -9.92237 -9.92197 -9.92180 -9.92176 -9.92121 -9.92065 -9.91827 -9.91217 -9.91153 -9.90944 -9.90921 -9.90649 -9.90548 -9.90522 -9.90487 -0.95765 -0.92439 -0.81723 -0.79405 -0.79105 -0.75069 -0.73866 -0.71186 -0.70462 -0.69102 -0.68540 -0.67456 -0.65901 -0.63140 -0.61505 -0.60431 -0.58009 -0.57306 -0.55992 -0.55671 -0.53992 -0.52136 -0.51612 -0.48809 -0.48256 -0.45911 -0.45258 -0.44626 -0.43870 -0.43163 -0.42412 -0.41784 -0.41118 -0.40861 -0.40641 -0.40162 -0.39382 -0.38980 -0.38813 -0.38177 -0.37012 -0.36946 -0.36096 -0.35965 -0.35562 -0.35331 -0.34562 -0.34278 -0.34121 -0.33658 -0.33416 -0.32803 -0.32059 -0.31836 -0.31648 -0.31454 -0.30281 -0.29960 -0.29603 -0.29224 -0.28426 -0.27584 -0.26865 -0.24633 -0.24163 -0.23721 -0.20663 -0.19886 -0.18733 -0.10858 -0.07116 -0.06879 -0.05402 -0.04275 0.00221 0.04826 0.05582 0.06291 0.06716 0.07532 0.07815 0.08589 0.08823 0.09460 0.09902 0.10279 0.10881 0.11259 0.11667 0.11905 0.12297 0.12446 0.12520 0.12829 0.13348 0.13370 0.14133 0.14402 0.15094 0.15278 0.15756 0.15961 0.16257 0.16907 0.17416 0.17435 0.18059 0.18365 0.18452 0.18990 0.19296 0.19815 0.19906 0.20384 0.20544 0.21379 0.21950 0.22399 0.22668 0.23228 0.23521 0.23840 0.24451 0.25327 0.25663 0.25751 0.26697 0.27601 0.28579 0.28979 0.29047 0.29506 0.30022 0.30634 0.30691 0.31442 0.31701 0.32146 0.32649 0.33492 0.33642 0.34390 0.34976 0.35175 0.35362 0.35498 0.36063 0.36348 0.36732 0.37016 0.37395 0.37745 0.38348 0.38906 0.39101 0.39625 0.40023 0.40739 0.40943 0.41147 0.42444 0.43138 0.43748 0.44178 0.44723 0.44926 0.45874 0.45957 0.46290 0.47182 0.47283 0.47923 0.48343 0.49145 0.49788 0.50174 0.50436 0.51186 0.51802 0.52300 0.54203 0.54747 0.55115 0.55581 0.56492 0.56962 0.58486 0.59140 0.59814 0.60228 0.60781 0.61555 0.62574 0.63748 0.64244 0.64339 0.66345 0.67471 0.68741 0.69640 0.70822 0.73242 0.74164 0.74812 0.75800 0.76402 0.77988 0.80362 0.81398 0.83085 0.85005 0.85675 0.86708 0.87358 0.88482 0.88823 0.89045 0.90090 0.91711 0.92546 0.93141 0.93510 0.95290 0.96278 0.96732 0.97846 0.99218 0.99940 1.00817 1.01159 1.03510 1.04832 1.05931 1.07435 1.08073 1.08143 1.09314 1.10511 1.10778 1.11854 1.12329 1.14557 1.15273 1.16058 1.17023 1.17692 1.19714 1.21990 1.22907 1.24598 1.25312 1.26981 1.28241 1.29577 1.30491 1.31280 1.33413 1.37876 1.39648 1.40339 1.46045 1.48049 1.49474 1.50189 1.58764 1.62804 1.71344 1.71744 22.30801 22.41099 22.45855 22.50873 22.53906 22.54049 22.54433 22.56494 22.58936 22.60222 22.61060 22.61486 22.64955 22.65382 22.66796 22.67281 22.68578 22.69755 22.71396 22.73461 22.75141 22.75611 22.76226 22.77322 22.79229 41.55015 41.57464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|52 H 1S|2S|53 H 1S|2S 1.13254 0.85913 0.97900 0.85459 1.21371 1.09402 1.06062 0.38826 0.23182 0.36456 1.13256 0.85913 0.97697 0.86815 1.09650 1.25740 1.00069 0.28268 0.43066 0.34472 1.17436 0.81390 0.71695 0.62703 0.86612 0.84961 0.88756 0.02847 0.07434 0.11947 1.17434 0.81384 0.72089 0.54089 0.86763 0.87031 0.84959 -0.05302 -0.01876 -0.06713 1.17429 0.81377 0.71301 0.68187 0.86847 0.85432 0.90434 0.10122 0.03940 0.10662 1.17437 0.81395 0.71775 0.61927 0.83202 0.85780 0.90695 -0.02220 0.04302 0.17246 1.17428 0.81413 0.72014 0.66877 0.84693 0.89780 0.91767 0.07926 0.15977 0.24161 1.17426 0.81411 0.71790 0.66220 0.89316 0.86786 0.90299 0.17445 0.13276 0.19902 1.17431 0.81375 0.71464 0.66571 0.87583 0.86631 0.85593 0.04003 -0.03532 -0.05395 1.17427 0.81411 0.71936 0.66693 0.84865 0.89399 0.92262 0.09221 0.12410 0.26193 1.17473 0.81366 0.79380 0.38804 0.84153 0.87194 0.70943 0.13190 0.04963 0.17816 1.17426 0.81413 0.72259 0.65438 0.91384 0.85174 0.91389 0.19497 0.07649 0.20290 1.17440 0.81372 0.74915 0.48694 0.92076 0.88992 0.75713 -0.11580 -0.16273 0.16997 1.17423 0.81423 0.72116 0.73054 0.92197 0.93369 0.85370 0.23698 0.26167 0.14809 1.17444 0.81373 0.75991 0.38793 0.92162 0.85622 0.78963 -0.08420 -0.17968 -0.02125 1.17434 0.81380 0.74366 0.64314 0.91307 0.92156 0.79157 0.16009 0.18145 0.26411 1.17425 0.81419 0.72239 0.73439 0.93820 0.92355 0.83887 0.25249 0.23486 0.13712 1.17446 0.81389 0.75779 0.50763 0.89794 0.89024 0.78631 -0.01150 0.15662 0.19336 1.17436 0.81379 0.75091 0.49958 0.86059 0.85186 0.88694 0.03479 -0.00439 -0.16779 1.17437 0.81390 0.74696 0.64286 0.90226 0.89666 0.81872 0.18034 0.22274 0.23775 1.17443 0.81396 0.75326 0.58583 0.92618 0.88096 0.79753 0.15228 0.12942 0.19351 1.17457 0.81391 0.78798 0.35963 0.86310 0.88259 0.74588 0.05833 0.01779 0.13238 1.17438 0.81399 0.75051 0.56505 0.86409 0.84829 0.89942 0.17015 0.12252 0.19650 1.17437 0.81396 0.75063 0.55867 0.84968 0.87006 0.89443 0.14051 0.18423 0.18465 1.17442 0.81412 0.75433 0.53727 0.84833 0.85954 0.89567 0.08079 0.16879 0.10224 1.17441 0.81411 0.75439 0.53032 0.85543 0.85057 0.89928 0.16283 0.06560 0.12910 1.17442 0.81415 0.75532 0.54154 0.86307 0.86139 0.87674 0.16953 0.16306 0.02281 0.51482 0.25949 0.51375 0.25825 0.51418 0.24519 0.51304 0.26358 0.51258 0.25750 0.51596 0.26600 0.51660 0.25875 0.51507 0.23403 0.51664 0.25196 0.50502 0.24583 0.50720 0.24221 0.50890 0.24324 0.51296 0.25929 0.51217 0.25681 0.51407 0.23136 0.51243 0.24317 0.51164 0.26652 0.50953 0.24258 0.51652 0.24661 0.51056 0.22498 0.51038 0.23662 0.51570 0.23396 0.51826 0.24076 0.51555 0.25464 0.51584 0.25470 0.51534 0.25166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178246 -0.249472 -0.157805 0.301431 -0.257322 -0.115391 -0.520358 -0.538722 0.082764 -0.518171 0.047174 -0.519191 0.316538 -0.796270 0.581642 -0.606778 -0.770328 -0.166750 0.299374 -0.636554 -0.407349 0.163823 -0.404893 -0.421184 -0.235505 -0.236052 -0.242033 0.225691 0.228005 0.240634 0.223382 0.229913 0.218042 0.224652 0.250907 0.231398 0.249149 0.250592 0.247856 0.227745 0.231021 0.254561 0.244395 0.221840 0.247892 0.236874 0.264461 0.253009 0.250341 0.240987 0.229807 0.229467 0.233005 0.00000 1.92829832e+00 6.41614514e-01 -1.23894103e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9012 1.6308 -3.1491 6.0497 -196.7603 -168.7745 -156.0186 27.4424 9.7386 7.2465 -22.9092 5.0766 17.8325 27.4424 9.7386 7.2465 250.1095 142.0392 4.3898 -57.2778 17.2145 -99.3116 28.9799 11.8148 -1.0828 16.9523 -9254.7406 -5307.5631 -1067.5431 571.8687 601.3523 488.6403 100.8862 185.7948 -109.4655 -2196.4289 -1554.7856 -973.7833 -82.2431 -7.8561 19.5558 0 -1117.1813888 9.584E-9 4.237E-5 -17.0324237,3.774363,13.2580607,20.4027657,7.2404321,5.3876149 C01 [X(C25H26O2)] 1.9282983 0.6416145 -1.238941 @ -0.000008289 -0.000031278 -0.000016678 -0.000081485 0.000075891 -0.000067974 0.000004919 0.000000614 0.000020071 -0.000010522 -0.000086824 0.000016807 -0.000034218 0.000042565 0.000049348 -0.000076091 0.000015675 -0.000015842 0.000019701 0.000047227 0.000013079 0.000002180 0.000010125 -0.000033730 0.000023228 -0.000019796 0.000045945 0.000032512 0.000058280 -0.000024053 0.000028940 -0.000033814 0.000016180 0.000018328 -0.000003175 -0.000005012 0.000012204 -0.000019662 -0.000144695 -0.000013452 -0.000028764 -0.000030545 0.000035049 -0.000036952 0.000002929 -0.000064474 -0.000058518 -0.000023458 -0.000008292 -0.000010406 -0.000007014 0.000019904 0.000019802 -0.000011431 0.000052665 -0.000076105 0.000036363 -0.000057675 0.000086752 -0.000085044 -0.000045916 0.000036426 -0.000101021 0.000099859 -0.000145104 0.000278145 0.000086212 0.000046844 0.000017793 0.000001524 0.000023771 0.000005880 -0.000042178 0.000003751 0.000021330 0.000029383 0.000009167 -0.000030964 -0.000007960 -0.000008906 -0.000016503 0.000008338 0.000036995 -0.000056679 -0.000033039 0.000041646 0.000106000 0.000012227 0.000015052 -0.000021312 -0.000008750 -0.000028301 0.000034066 -0.000004798 -0.000009612 -0.000002701 0.000005446 -0.000000146 -0.000015865 -0.000023993 -0.000011146 0.000011401 -0.000002126 0.000026809 0.000007153 -0.000010403 -0.000005841 0.000029774 -0.000032446 0.000001384 -0.000004093 0.000013830 -0.000002701 0.000002535 -0.000004852 -0.000000083 0.000016202 -0.000013040 -0.000009076 -0.000003873 0.000010340 -0.000001327 0.000002097 -0.000006576 0.000002249 0.000014404 0.000029520 0.000002560 -0.000007566 0.000001444 0.000000163 -0.000002614 0.000000449 0.000007365 -0.000018598 0.000010057 -0.000038533 0.000007773 -0.000004103 -0.000001706 0.000010706 -0.000010056 0.000007643 0.000006256 0.000002311 0.000022606 0.000007134 0.000001858 0.000006886 -0.000013717 0.000007473 0.000006970 -0.000000556 0.000017219 0.000009002 -0.000004302 0.000017616 0.000003554 -0.000013530 332.2662999999998 AuxInfo=1/0/N:17,14,27,25,26,23,24,10,12,21,8,18,7,20,16,19,15,22,13,3,6,11,5,9,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,26.1,27.1/rA:53O1O1CCCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s1s4;s10s11;s5;s4;s9;s13s15;s9;s9;s13;s15;s18;s2s20s21;s19;s19;s23;s24;s25s26;s3;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s14;s14;s14;s16;s17;s17;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000131426 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.2662999999998 0 1 AuxInfo=1/0/N:17,14,27,25,26,23,24,10,12,21,8,18,7,20,16,19,15,22,13,3,6,11,5,9,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,26.1,27.1/rA:53O1O1CCCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s1s4;s10s11;s5;s4;s9;s13s15;s9;s9;s13;s15;s18;s2s20s21;s19;s19;s23;s24;s25s26;s3;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s14;s14;s14;s16;s17;s17;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11785.inp" -scrdir="/scratch/" chk=000131426-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131426 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000080 0.046091 0.010755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199854e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.2724958958 322 752 322 96 96 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 53 53 53 1.00e+00 60 F C25H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2662999999998 AuxInfo=1/0/N:17,14,27,25,26,23,24,10,12,21,8,18,7,20,16,19,15,22,13,3,6,11,5,9,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,26.1,27.1/rA:53O1O1CCCCCCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s6;s3;s1s4;s10s11;s5;s4;s9;s13s15;s9;s9;s13;s15;s18;s2s20s21;s19;s19;s23;s24;s25s26;s3;s5;s6;s7;s7;s8;s8;s10;s10;s12;s12;s14;s14;s14;s16;s17;s17;s17;s18;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2367032 0.1580366 0.1071944 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= 23005 NPrTT= 117048 LenC2= 20199 LenP2D= 63251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1116.71004083319 -1116.76093998992 -0.050899156729 -1116.19416561268 0.566774377238 -1117.00567299628 -0.811507383599 -1116.96086694006 0.044806056218 -1117.14729990823 -0.186432968163 -1117.17415522669 -0.026855318470 -1117.18004834715 -0.005893120460 -1117.18073678206 -0.000688434903 -1117.18082597649 -0.000089194435 -1117.18086641037 -0.000040433875 -1117.18087313566 -0.000006725289 -1117.18136035730 -0.000487221644 -1117.18137958503 -0.000019227727 -1117.18136855661 0.000011028414 -1117.18138016138 -0.000011604761 -1117.18138075243 -0.000000591052 -1117.18138075763 -0.000000005201 -1117.18138075927 -0.000000001643 -1117.18138075937 -0.000000000097 -1117.18138075950 -0.000000000128 -1117.18138076 21 1.111373588947e+03 -7.526730499827e+03 2.832903034225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 780000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 1.32D+03 2.59D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 4.99D+02 3.89D+00. 159 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.78D+00 6.73D-02. 159 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.14D-03 2.92D-03. 97 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.69D-07 2.28D-05. 5 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.64D-11 2.77D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 4.98D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 740 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.061 -28.703 272.737 -30.701 -19.677 195.962 812.025 -25.171 466.745 -143.321 -61.525 404.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15809.300S 2017-07-16T14:25:39.000+02:00 -18.76235 -18.73531 -9.99035 -9.97401 -9.94340 -9.93657 -9.93620 -9.93366 -9.93099 -9.92696 -9.92602 -9.92577 -9.92238 -9.92197 -9.92180 -9.92176 -9.92122 -9.92065 -9.91827 -9.91217 -9.91153 -9.90943 -9.90920 -9.90649 -9.90548 -9.90521 -9.90488 -0.95765 -0.92439 -0.81722 -0.79406 -0.79105 -0.75069 -0.73866 -0.71186 -0.70462 -0.69102 -0.68540 -0.67456 -0.65901 -0.63140 -0.61505 -0.60431 -0.58009 -0.57306 -0.55992 -0.55671 -0.53992 -0.52136 -0.51613 -0.48810 -0.48256 -0.45911 -0.45258 -0.44625 -0.43870 -0.43163 -0.42412 -0.41784 -0.41118 -0.40861 -0.40641 -0.40162 -0.39382 -0.38980 -0.38813 -0.38177 -0.37012 -0.36946 -0.36096 -0.35965 -0.35562 -0.35331 -0.34562 -0.34278 -0.34121 -0.33658 -0.33417 -0.32803 -0.32060 -0.31836 -0.31648 -0.31454 -0.30281 -0.29960 -0.29603 -0.29224 -0.28426 -0.27584 -0.26865 -0.24633 -0.24163 -0.23721 -0.20663 -0.19886 -0.18734 -0.10858 -0.07117 -0.06878 -0.05403 -0.04275 0.00221 0.04826 0.05582 0.06291 0.06715 0.07532 0.07815 0.08588 0.08823 0.09460 0.09901 0.10279 0.10881 0.11260 0.11667 0.11905 0.12297 0.12445 0.12519 0.12828 0.13348 0.13370 0.14133 0.14402 0.15093 0.15278 0.15756 0.15960 0.16257 0.16907 0.17416 0.17435 0.18059 0.18365 0.18452 0.18991 0.19296 0.19816 0.19906 0.20383 0.20545 0.21378 0.21950 0.22399 0.22667 0.23228 0.23521 0.23840 0.24451 0.25327 0.25661 0.25751 0.26696 0.27601 0.28578 0.28980 0.29047 0.29506 0.30022 0.30634 0.30691 0.31440 0.31701 0.32147 0.32648 0.33493 0.33643 0.34391 0.34976 0.35175 0.35360 0.35498 0.36063 0.36347 0.36731 0.37016 0.37394 0.37745 0.38343 0.38905 0.39101 0.39623 0.40023 0.40739 0.40943 0.41147 0.42443 0.43139 0.43748 0.44177 0.44722 0.44926 0.45875 0.45957 0.46290 0.47182 0.47281 0.47923 0.48343 0.49145 0.49787 0.50174 0.50435 0.51186 0.51803 0.52301 0.54203 0.54748 0.55116 0.55583 0.56491 0.56962 0.58487 0.59140 0.59816 0.60229 0.60780 0.61555 0.62574 0.63747 0.64245 0.64339 0.66344 0.67473 0.68742 0.69639 0.70823 0.73242 0.74164 0.74812 0.75800 0.76404 0.77989 0.80362 0.81396 0.83085 0.85006 0.85676 0.86708 0.87358 0.88483 0.88823 0.89046 0.90090 0.91711 0.92546 0.93142 0.93510 0.95289 0.96278 0.96732 0.97845 0.99219 0.99941 1.00818 1.01158 1.03510 1.04832 1.05929 1.07435 1.08073 1.08143 1.09314 1.10511 1.10777 1.11853 1.12329 1.14556 1.15273 1.16058 1.17022 1.17691 1.19714 1.21989 1.22908 1.24595 1.25311 1.26982 1.28239 1.29577 1.30491 1.31281 1.33412 1.37873 1.39646 1.40341 1.46043 1.48048 1.49475 1.50190 1.58763 1.62804 1.71345 1.71744 22.30801 22.41099 22.45855 22.50873 22.53906 22.54049 22.54433 22.56494 22.58936 22.60222 22.61060 22.61486 22.64956 22.65382 22.66796 22.67281 22.68578 22.69756 22.71396 22.73461 22.75141 22.75611 22.76226 22.77322 22.79229 41.55014 41.57464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178235 -0.249474 -0.157451 0.300964 -0.257339 -0.115588 -0.520004 -0.538818 0.083407 -0.518103 0.047135 -0.519251 0.316700 -0.796199 0.581591 -0.606883 -0.770486 -0.167094 0.299205 -0.636432 -0.407383 0.163803 -0.404786 -0.421197 -0.235523 -0.235985 -0.242042 0.225596 0.227973 0.240754 0.223283 0.229858 0.218010 0.224656 0.250866 0.231380 0.249169 0.250614 0.247870 0.227773 0.231032 0.254616 0.244410 0.221825 0.247897 0.236883 0.264425 0.253011 0.250312 0.241000 0.229818 0.229440 0.232998 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 C C C C C C C C C C C C C C C C C C C C C C C C C -0.178235 -0.249474 0.068144 0.300964 -0.029366 0.125165 -0.066863 -0.096152 0.083407 -0.035856 0.047135 -0.019468 0.316700 -0.089524 0.581591 -0.352266 -0.056354 0.069789 0.299205 -0.372007 -0.154372 0.163803 -0.154475 -0.180198 -0.005705 -0.006545 -0.009044 0.00000 -1.98124600e+00 5.90181416e-01 1.17948528e+00 3.89060926e+02 -2.87029797e+01 2.72737213e+02 -3.07013404e+01 -1.96773416e+01 1.95962009e+02 0.0004 0.0009 0.0010 3.1615 6.0470 15.8630 36.2401 49.6184 57.9669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1372 49.6144 57.9311 63.2738 68.6404 85.4011 125.0130 137.9135 166.0754 175.8237 192.0934 207.6278 210.4466 227.2191 230.2421 247.1411 257.2042 261.4139 275.8106 289.8924 304.2371 310.4513 366.4811 369.3810 381.7614 405.7459 424.3674 436.2327 457.9174 471.4576 494.5708 521.0159 528.3481 541.0460 552.6298 560.1473 580.9881 602.5741 616.1965 634.8628 644.8676 658.2266 686.8234 702.9514 710.8342 719.1452 760.0081 772.8021 811.6307 814.6657 827.7626 830.5335 853.4835 860.4235 879.4749 888.4898 892.7862 918.3904 921.0620 933.8376 940.9592 948.8035 976.7111 976.8422 982.4858 987.6142 994.5542 995.3750 995.9163 1001.4180 1008.4069 1027.6362 1033.6016 1053.2908 1066.9635 1076.8552 1084.1869 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