Gaussian 09 GINC-KIMIK2029 CBGUSER 000191860 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12254.inp" -scrdir="/scratch/" chk=000191860.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 000191860 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 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4454 0.9768 1.3767 0.9868 1.5607 1.5804 1.5456 1.5265 1.5375 1.5446 1.1192 1.5476 1.5368 1.1208 1.5525 1.4562 1.5421 1.5138 1.1222 1.5317 1.1082 1.1071 1.5383 1.105 1.1016 1.1067 1.1074 1.1035 1.1022 1.5324 1.1055 1.1066 1.0958 1.094 1.1003 1.409 1.4067 1.5052 1.1121 1.1094 1.4054 1.2045 1.3912 1.0928 1.3978 1.084 1.4033 1.0861 1.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 110.8831 112.0506 101.6128 111.6518 112.1458 109.1659 111.0055 110.8905 112.8193 105.0312 107.5863 115.2322 107.9322 107.9087 111.8711 112.0622 107.0695 109.6251 107.9114 108.1141 105.1141 108.7279 108.5281 106.4667 115.0284 112.5822 108.1569 111.7732 108.5247 112.9687 108.4605 106.8243 112.9303 109.6699 109.577 109.1193 109.5932 105.6948 106.4397 110.8087 111.0596 110.6678 111.4355 106.4959 110.7291 109.9891 110.4295 110.5269 109.2915 105.7601 106.6124 109.9104 111.6139 111.0539 111.2408 106.4665 109.7928 110.5848 110.4081 110.0108 109.9711 106.0136 111.4373 111.5804 111.1082 108.026 106.3564 108.1111 121.4178 119.4242 119.0947 113.3226 109.7547 109.4415 108.3672 110.1223 105.5349 122.3409 120.1501 117.5026 121.7986 119.3671 118.8343 118.87 120.4043 120.7257 117.8314 122.1206 120.0479 122.4171 115.3361 122.2465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 A95 A96 6 17 6 17 17 22 17 22 22 45 22 45 26 44 26 44 -1 -1 -2 -2 180.9057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8733 179.6974 179.9598 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 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 44 1 1 1 2 2 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 19 -174.7596 71.5625 -51.2072 0.1494 179.9727 -163.5565 -37.2676 77.5113 -47.313 78.9759 -166.2452 77.8408 -155.8703 -41.0914 -84.3726 30.8816 156.328 157.5797 -87.1661 38.2803 35.0432 150.2974 -84.2562 49.3894 -72.5416 171.8622 160.9363 39.0053 -76.5909 -76.4582 161.6107 46.0145 176.9525 -62.1961 58.5361 64.0557 -175.0929 -54.3607 -57.4761 63.3753 -175.8924 53.5135 177.0999 -64.516 -67.1055 56.481 174.8651 172.2444 -64.1691 54.215 30.3734 -90.0117 151.8346 155.1562 34.7711 -83.3826 -84.1809 155.434 37.2803 -59.4014 175.6236 58.0723 175.6501 50.6751 -66.8762 58.1244 -66.8506 175.5981 170.7068 49.1296 -67.8807 -64.4552 173.9676 56.9573 52.9437 -68.6336 174.3562 99.7126 -20.7376 -138.628 -13.0743 -133.5244 108.5852 -139.9962 99.5537 -18.3367 60.8516 -61.6019 -177.9557 -174.8862 62.6603 -53.6935 -56.6634 -179.1169 64.5293 -20.4822 162.4351 -142.741 40.1763 98.0856 -78.997 -57.3069 64.8325 -179.1697 64.9333 -172.9273 -56.9295 -179.7706 -57.6312 58.3666 -10.4697 109.243 -132.3655 110.0063 -130.281 -11.8895 -131.6909 -11.9781 106.4133 45.9785 -75.3159 169.309 167.8989 46.6045 -68.7706 -75.6957 163.0099 47.6348 2.7871 -178.1564 179.8791 -1.0643 178.167 -1.848 1.0161 -178.9989 -15.7395 165.1802 106.3317 -72.7486 -138.695 42.2248 0.4648 -179.6183 179.5662 -0.5169 -0.3479 179.7352 179.667 -0.2499 -179.9694 0.2195 0.114 -179.6972 179.8958 -0.2805 -0.1854 179.6382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14469 LenP2D= 46532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.12D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00259 0.00439 0.00553 0.00576 0.00877 0.00914 0.01129 0.01243 0.01407 0.01563 0.01895 0.01999 0.02048 0.02054 0.02076 0.02093 0.02107 0.02142 0.02373 0.02442 0.02574 0.03050 0.03260 0.03327 0.03752 0.03918 0.03994 0.04111 0.04451 0.04629 0.04774 0.04877 0.04892 0.05008 0.05093 0.05195 0.05310 0.05361 0.05543 0.05560 0.05604 0.05647 0.05797 0.05921 0.06434 0.06580 0.06973 0.07139 0.07247 0.07373 0.07833 0.08049 0.08111 0.08239 0.08434 0.08856 0.09485 0.09678 0.09906 0.10291 0.11509 0.11703 0.12518 0.14215 0.15154 0.15374 0.15942 0.16000 0.16002 0.16014 0.16023 0.16067 0.16381 0.16580 0.18690 0.18994 0.19945 0.21023 0.22503 0.23363 0.23673 0.24147 0.24649 0.24912 0.25273 0.25793 0.27227 0.27265 0.27594 0.27710 0.27987 0.28275 0.28651 0.29621 0.29976 0.31057 0.31407 0.31531 0.31663 0.32290 0.32398 0.32661 0.32845 0.32919 0.32936 0.32994 0.33071 0.33098 0.33352 0.33458 0.33634 0.33688 0.34000 0.34174 0.34363 0.34650 0.35232 0.35455 0.36729 0.37574 0.39805 0.41423 0.42156 0.43992 0.45228 0.45561 0.47361 0.49673 0.50164 0.52375 1.01529 RFO step: Lambda=-8.39202236D-08. 1 2 0.00129205 0.00000079 0.00000056 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 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0.00082 0.00047 0.00082 0.00082 0.00123 0.00125 0.00117 0.00120 0.00122 0.00115 0.00125 0.00127 0.00120 -0.00033 -0.00012 -0.00033 -0.00012 0.00010 0.00016 0.00009 0.00015 -0.00103 -0.00123 -0.00130 -0.00151 -0.00103 -0.00124 0.00005 -0.00001 0.00025 0.00019 0.00002 0.00008 -0.00005 0.00002 0.00003 0.00006 0.00009 0.00012 -0.00007 -0.00009 -0.00013 -0.00015 2.82113 1.87356 2.66341 1.86953 2.96048 2.97520 2.94657 2.91703 2.92509 2.95428 2.09392 2.93390 2.91741 2.10426 2.95100 2.78414 2.93397 2.90488 2.10649 2.92374 2.09453 2.09133 2.94846 2.08891 2.08505 2.09378 2.09014 2.08790 2.08679 2.91386 2.09344 2.09483 2.09007 2.08713 2.08205 2.69390 2.68637 2.88628 2.09879 2.09285 2.67900 2.32995 2.65827 2.06974 2.66559 2.07859 2.66814 2.06702 2.03010 1.88324 1.93039 1.75998 1.92206 1.97970 1.92024 1.94935 1.92647 1.97450 1.83817 1.86350 2.02512 1.87964 1.87467 1.96457 1.97103 1.86473 1.92543 1.86547 1.86563 1.83924 1.90300 1.90688 1.82016 2.00666 1.98008 1.90552 1.95033 1.87942 1.99544 1.86131 1.86583 1.97342 1.92247 1.90407 1.88333 1.91939 1.85761 1.85425 1.94349 1.93272 1.92092 1.94852 1.86524 1.93831 1.90518 1.93421 1.93862 1.88821 1.85782 1.84307 1.91650 1.92540 1.96779 1.94584 1.86601 1.91717 1.92520 1.91454 1.91641 1.92065 1.86938 1.92971 1.93871 1.93410 1.87936 1.88321 1.89690 2.12228 2.10243 2.05752 1.96937 1.89728 1.93011 1.89892 1.91215 1.85198 2.12747 2.09062 2.06506 2.13821 2.08567 2.05930 2.11220 2.07701 2.09397 2.07480 2.12549 2.08289 2.14682 2.04340 2.09295 3.17565 3.13137 3.15669 3.13777 -3.08481 1.25323 -0.91974 0.01147 -3.13748 -2.89742 -0.66828 1.32121 -0.86943 1.35971 -2.93398 1.29936 -2.75469 -0.76519 -1.28196 0.72129 2.90055 2.97189 -1.30805 0.87121 0.82615 2.82939 -1.27453 0.90772 -1.20088 3.04933 2.83258 0.72398 -1.30900 -1.29148 2.88311 0.85012 3.03749 -1.16025 0.95022 1.06289 -3.13485 -1.02438 -1.07930 1.00614 3.11661 0.93548 3.13000 -1.10697 -1.19197 1.00254 3.04877 2.99062 -1.09805 0.94818 0.36934 -1.72217 2.48819 2.56756 0.47605 -1.59678 -1.61236 2.57932 0.50649 -0.98329 3.07511 1.03111 3.08088 0.85610 -1.18790 1.05871 -1.16607 3.07311 2.93303 0.81821 -1.23690 -1.13474 3.03362 0.97851 0.88734 -1.22748 3.00059 1.45105 -0.67509 -2.72739 -0.50671 -2.63285 1.59803 -2.70283 1.45422 -0.59808 1.00757 -1.13566 3.10686 -3.07654 1.06341 -0.97725 -1.01843 3.12153 1.08086 -0.32351 2.86600 -2.49899 0.69053 1.72866 -1.36501 -1.00106 1.12275 -3.12741 1.12961 -3.02977 -0.99674 -3.13412 -1.01031 1.02271 0.08604 2.17876 -2.00530 2.19218 -1.99829 0.10084 -2.02266 0.07006 2.16919 0.83288 -1.27516 2.98148 2.95297 0.84493 -1.18161 -1.27670 2.89845 0.87190 0.04633 -3.10523 3.14119 -0.01037 3.10667 -0.03078 0.01126 -3.12620 -0.30409 2.84733 1.80301 -1.32876 -2.46265 0.68877 0.00142 3.13857 3.13340 -0.01263 -0.00283 3.14135 3.13468 -0.00432 3.14130 0.00727 0.00419 -3.12985 -3.14102 -0.00654 -0.00196 3.13252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.007079 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034609e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 22 6 41 21 46 4 6 8 13 5 9 23 7 12 24 11 17 10 14 25 10 26 27 11 28 29 30 31 32 33 15 34 35 36 37 38 16 18 16 39 40 19 22 20 42 21 43 21 44 45 1.4929 0.9915 1.4093 0.9893 1.5665 1.5745 1.5592 1.5436 1.548 1.5633 1.1081 1.5526 1.5438 1.1135 1.5615 1.4733 1.5525 1.5372 1.1147 1.5471 1.1084 1.1067 1.5602 1.1054 1.1034 1.108 1.1061 1.1049 1.1043 1.5419 1.1078 1.1085 1.106 1.1045 1.1018 1.4255 1.4215 1.5273 1.1106 1.1075 1.4176 1.233 1.4067 1.0952 1.4106 1.1 1.4119 1.0938 1.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 21 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 11 5 5 5 10 10 14 3 3 3 10 10 26 4 4 4 11 11 28 7 7 7 8 8 30 6 6 6 9 9 32 5 5 5 15 15 34 3 3 3 36 36 37 7 7 16 12 12 12 16 16 39 14 14 15 14 14 20 16 16 21 18 18 21 2 2 19 1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 41 46 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 11 17 11 17 17 10 14 25 14 25 25 10 26 27 26 27 27 11 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 39 40 39 40 40 15 19 19 20 42 42 21 43 43 21 44 44 19 20 20 107.8984 110.6033 100.833 110.1181 113.4305 110.0237 111.6997 110.3776 113.1289 105.3176 106.7779 116.032 107.693 107.4078 112.5668 112.9195 106.842 110.3142 106.8859 106.9025 105.3936 109.0328 109.2493 104.2837 114.9704 113.4525 109.1864 111.7347 107.6791 114.3288 106.6555 106.9025 113.0629 110.1494 109.0935 107.916 109.9722 106.4317 106.2342 111.3552 110.7409 110.0646 111.6408 106.8691 111.0689 109.1533 110.8271 111.0754 108.179 106.4404 105.6065 109.7955 110.322 112.7289 111.5083 106.9125 109.8589 110.3003 109.6902 109.8019 110.0443 107.1057 110.5703 111.0749 110.8173 107.6778 107.8957 108.6871 121.5899 120.4667 117.8887 112.8483 108.7195 110.5805 108.7875 109.5578 106.1035 121.9019 119.7828 118.3128 122.5085 119.5044 117.9867 121.0211 119.0037 119.9747 118.8798 121.7803 119.3397 123.0058 117.078 119.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 A94 A95 6 17 6 17 22 17 22 45 22 26 44 26 -1 -1 -2 181.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4003 180.8619 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 41 41 41 46 46 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 17 17 17 5 5 5 14 14 14 25 25 25 5 5 10 10 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 16 16 12 12 39 39 40 40 14 14 15 15 14 14 42 42 16 16 43 43 18 18 44 1 1 1 2 2 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 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 6 6 6 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 11 17 19 20 5 9 23 5 9 23 5 9 23 1 11 17 1 11 17 1 11 17 10 26 27 10 26 27 10 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 11 28 29 11 28 29 11 28 29 10 14 25 10 14 25 10 14 25 15 34 35 15 34 35 15 34 35 9 32 33 9 32 33 9 32 33 8 30 31 8 30 31 8 30 31 16 18 16 18 16 18 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 16 39 40 16 39 40 16 39 40 15 19 15 19 20 42 20 42 14 19 14 19 14 19 21 43 21 43 21 44 21 44 2 20 2 20 2 19 2 -176.6045 71.946 -52.5534 0.6558 -179.7641 -166.0348 -38.3151 75.674 -49.8435 77.8762 -168.1348 74.4133 -157.8669 -43.8779 -73.446 41.3336 166.1949 170.2926 -74.9277 49.9335 47.343 162.1227 -73.0161 52.0403 -68.7815 174.7396 162.3157 41.494 -74.985 -73.9615 165.2167 48.7377 173.977 -66.5368 54.385 60.8409 -179.6729 -58.7511 -61.907 57.5792 178.501 53.5919 179.3166 -63.4377 -68.2996 57.4251 174.6707 171.3497 -62.9255 54.3201 21.196 -98.6398 142.5942 147.1426 27.3068 -91.4592 -92.3532 147.811 29.045 -56.2969 176.2362 59.1343 176.5791 49.1122 -67.9897 60.7066 -66.7603 176.1378 168.0676 46.8927 -70.8479 -65.0044 173.8207 56.0801 50.8576 -70.3172 171.9422 83.1643 -38.6316 -156.2127 -29.0198 -150.8157 91.6032 -154.8435 83.3606 -34.2205 57.6965 -65.106 177.9788 -176.3148 60.8827 -56.0325 -58.39 178.8075 61.8923 -18.6142 164.132 -143.2608 39.4854 98.9554 -78.2985 -57.3601 64.3264 -179.1997 64.7214 -173.5921 -57.1182 -179.5692 -57.8827 58.5912 4.9033 124.7872 -114.9418 125.5757 -114.5404 5.7306 -115.9167 3.9672 124.2382 47.6499 -73.1327 170.7591 169.1237 48.3411 -67.7671 -73.2215 165.9959 49.8877 2.6738 -177.9092 179.9958 -0.5872 177.9935 -1.7732 0.64 -179.1267 -17.3643 163.2105 103.3795 -76.0457 -141.0403 39.5345 0.0783 179.8273 179.5161 -0.7348 -0.1632 179.9816 179.6069 -0.2484 179.9816 0.4129 0.2349 -179.3337 -179.9634 -0.3697 -0.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.820472 0.000000 2.403699 8.562450 0.000000 3.004184 7.953178 1.560737 0.000000 4.467772 6.460050 2.580912 1.537505 0.000000 1.445355 9.946566 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2.938545 2.820047 2.646869 3.020712 5.401104 4.055413 4.315886 5.101747 5.200978 6.484502 2.410454 0.000000 5.371009 6.185728 3.345534 2.790979 2.168919 4.311607 1.114713 2.739492 2.872651 2.155231 3.851002 2.821698 4.502617 2.145185 3.535388 3.133212 5.219156 2.962360 4.358556 4.245672 4.810324 6.174364 3.818478 3.070104 0.000000 4.099490 8.322063 2.202322 2.878887 3.390839 2.667611 2.808968 1.108394 2.861633 2.162691 2.656230 4.634880 3.497315 4.213453 5.653707 5.385942 2.996004 4.707228 6.643800 6.107511 6.952680 3.753793 3.898124 4.012610 2.530169 0.000000 4.150280 8.722541 2.187392 3.517488 3.975384 2.921238 3.515825 1.106681 4.102569 2.188159 3.735528 5.469881 2.690102 4.772229 6.307464 5.974742 2.799370 5.120641 7.171813 6.477520 7.390290 3.291130 4.314064 4.130483 3.752301 1.774048 0.000000 4.164339 8.094208 3.077767 2.219075 2.728903 3.274780 2.862520 3.200996 1.105353 3.601127 2.199876 3.090806 4.533545 4.111803 4.438972 4.708869 4.384364 5.106460 6.026130 6.344954 6.735604 5.458631 3.049219 3.795559 2.157178 2.686294 4.229067 0.000000 3.444504 9.135404 3.381017 2.209781 3.163475 3.218829 4.026357 4.208652 1.103369 4.783610 2.218436 3.188885 4.587954 5.235157 4.722915 5.489181 4.570587 6.446475 6.835633 7.628094 7.792349 5.746479 2.344971 4.038882 3.656312 3.961215 5.170068 1.773995 0.000000 5.267549 6.507808 2.894274 3.390111 2.800101 4.392324 2.183319 2.203230 4.519455 1.108014 5.002716 4.195463 2.940851 2.851277 4.480855 3.927015 4.934057 3.249823 4.979415 4.471206 5.206835 5.680378 4.122265 2.533893 3.077162 3.094621 2.531081 4.491177 5.434391 0.000000 5.930281 6.414095 3.527336 3.997167 3.504398 4.709356 2.203369 2.164433 4.576044 1.106057 4.930366 4.732456 4.161126 2.839733 5.086386 4.238218 5.049055 2.749244 5.193437 4.076700 5.135454 5.658925 4.993718 3.751739 2.510076 2.449550 2.490143 4.182869 5.592831 1.773344 0.000000 2.578584 10.889440 3.403012 3.303569 4.721140 2.197215 5.262487 4.161423 2.233210 5.367330 1.104900 5.311565 4.623089 6.726935 6.826889 7.347253 2.990568 7.711035 8.737426 9.044362 9.499459 3.952886 3.507057 5.455659 4.831620 3.728720 4.737709 2.931738 2.395088 6.066026 6.033887 0.000000 3.413628 9.961256 2.988998 3.221701 4.351021 2.203520 4.354866 3.038029 2.217456 4.246972 1.104281 5.188038 4.442025 5.817432 6.559173 6.707993 2.644321 6.558688 8.045830 7.920950 8.581331 3.487743 3.924944 5.168079 3.777779 2.270002 3.587516 2.346616 2.986542 5.121115 4.672871 1.774861 0.000000 5.055942 7.165218 4.232130 2.737420 2.190239 5.047707 3.506298 5.006361 3.299385 4.714180 4.760061 1.107808 4.774842 3.977576 2.182205 3.500025 6.481732 5.396988 4.690126 6.242755 5.940899 7.700078 2.535913 2.557307 3.784536 5.265171 6.023056 3.542856 3.039722 4.914667 5.640048 5.247422 5.489908 0.000000 5.582994 6.451605 4.338730 2.914924 2.182960 5.118921 2.747101 4.619234 2.906821 4.203585 4.451339 1.108543 5.305294 3.153359 2.185866 2.923023 6.440541 4.452148 4.126852 5.329851 5.190465 7.602237 3.329572 3.073868 2.573557 4.566074 5.718891 2.560677 2.862791 4.738086 4.887320 5.061630 4.861944 1.782844 0.000000 3.127021 9.749326 2.192190 3.553479 4.273980 2.838711 4.643317 2.812369 4.633052 3.660017 4.295068 5.717121 1.106008 5.857254 6.580346 6.681966 2.938802 6.542784 7.926898 7.809438 8.425997 3.544367 3.702439 3.955935 5.209785 3.740935 2.500045 5.265052 5.421134 3.359629 4.427143 5.023036 4.729340 5.869782 6.304911 0.000000 3.821073 8.207022 2.197440 2.919071 3.036962 3.547224 3.540159 2.784234 4.369143 2.874747 4.649302 4.426644 1.104485 4.502817 5.032473 5.140585 4.207261 5.309541 6.329063 6.469716 6.910428 5.050080 3.069365 2.401516 4.381468 3.847288 2.968612 4.876346 5.089854 2.276227 3.827680 5.499880 5.170249 4.647184 5.201023 1.784666 0.000000 2.422474 9.644671 2.192135 2.818923 3.642729 2.823925 4.585807 3.513862 4.066952 4.171190 4.089607 4.806007 1.101769 5.766133 5.755002 6.248244 3.615035 6.768004 7.541951 7.978565 8.315025 4.548523 2.450488 3.244183 5.189165 4.354440 3.731210 4.912544 4.554670 3.894149 5.182627 4.645636 4.875725 4.659657 5.509807 1.784950 1.792642 0.000000 6.727608 5.299758 5.286484 4.190973 2.863245 6.559200 3.604279 5.662232 5.176374 4.743295 6.571720 2.170293 5.414896 3.181230 1.110638 2.158455 7.831790 4.397120 2.927556 4.835639 4.228299 8.960054 4.206642 2.542585 4.315715 6.162913 6.547214 5.178015 5.256854 4.561208 5.507808 7.285924 7.138471 2.429970 3.083397 6.444946 4.781550 5.501748 0.000000 7.448259 5.043449 6.072726 4.752897 3.490725 7.159367 3.969632 6.312655 5.244236 5.420302 6.776977 2.191936 6.581677 3.398248 1.107504 2.166068 8.482327 4.548208 2.691640 4.836515 4.068234 9.638460 4.908128 3.711100 4.267789 6.525197 7.322084 4.983815 5.153227 5.560079 6.032364 7.410809 7.234131 2.581386 2.471770 7.627661 6.107647 6.713204 1.772692 0.000000 0.991479 11.795071 3.311010 3.744879 5.269962 2.030190 6.112815 4.561764 3.683427 5.868020 2.743639 6.118708 3.704506 7.590177 7.532409 8.165309 2.538251 8.621300 9.578464 9.967997 10.394440 3.397053 3.443842 5.545727 6.112571 4.680393 4.799089 4.690039 3.868225 6.171546 6.705471 2.463605 3.582492 5.832814 6.301958 3.870453 4.766511 3.322108 7.641470 8.271226 0.000000 7.674911 4.555402 5.271692 5.269983 4.246428 6.533881 2.765642 4.109124 5.785040 2.729139 6.502532 4.964392 5.861621 2.180336 4.755638 3.435544 7.044467 1.095247 3.889865 2.150409 3.410067 7.702410 6.222215 4.475581 3.020152 4.237906 4.559163 5.146081 6.634509 3.062660 2.072029 7.574925 6.242972 6.030791 5.029920 6.285037 5.295204 6.784847 5.286113 5.504455 8.492474 0.000000 9.239710 2.737425 7.419499 6.435287 4.922123 8.748592 4.759381 7.251766 7.104537 5.949019 8.529268 4.184325 7.747084 3.450696 2.702625 2.175253 9.891363 3.894711 1.099951 3.440317 2.179434 10.932279 6.781191 4.874177 5.221160 7.551916 8.100966 6.674785 7.277327 5.889606 6.236025 9.336840 8.802574 4.840223 4.489701 8.660213 7.001214 8.093864 2.934157 2.491140 10.139934 4.989774 0.000000 9.926560 2.606884 7.551852 7.317113 6.007953 8.898088 4.758395 6.539235 7.879039 5.064214 8.809532 6.269516 7.979315 3.474990 5.465144 3.939063 9.503652 2.189957 3.430032 1.093829 2.168734 10.184644 8.142489 6.075402 5.055994 6.704385 6.989586 7.184219 8.566044 5.116036 4.530834 9.847233 8.604340 7.320210 6.354297 8.471933 7.227928 8.808778 5.906794 5.903916 10.790764 2.497001 4.337319 0.000000 4.478939 12.655648 4.687257 6.042472 7.211748 3.780053 7.154826 4.638946 5.996786 6.097785 4.629142 8.539847 5.008416 8.583149 9.729620 9.699614 2.307199 9.007093 10.994163 10.383850 11.304707 1.074276 6.439302 7.462190 7.072083 4.579952 3.981946 6.439617 6.788560 6.445950 6.331439 4.894994 4.375994 8.763462 8.628230 4.292065 5.892379 5.457885 9.959471 10.656468 4.301586 8.373820 11.863799 10.849090 0.000000 11.184290 0.989311 9.120868 8.364377 6.830433 10.515527 6.248465 8.630399 9.007451 7.161524 10.324738 6.350910 9.417259 4.726298 4.954214 3.948125 11.491622 4.410015 2.538904 3.244556 1.986524 12.413585 8.857539 6.754380 6.655735 8.895852 9.332411 8.432595 9.322969 7.059157 7.114302 11.220242 10.420997 7.128218 6.546322 10.191502 8.575480 9.925658 5.169353 4.818420 12.097809 5.357720 2.373871 3.577444 13.251269 0.000000 0.7680489 0.1414135 0.1299590 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= 256 256 257 257 257 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14404 LenP2D= 46247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 257 258 258 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.207131147974 -925.335889494377 -0.128758346403 -925.633626037958 -0.297736543581 -925.648314833144 -0.014688795186 -925.657586593449 -0.009271760305 -925.659221398221 -0.001634804771 -925.659336046627 -0.000114648406 -925.659354939942 -0.000018893315 -925.659357471296 -0.000002531353 -925.659545962353 -0.000188491057 -925.659546551400 -0.000000589047 -925.659546390903 0.000000160497 -925.659546700423 -0.000000309520 -925.659546706884 -0.000000006461 -925.659546707453 -0.000000000570 -925.659546707597 -0.000000000144 -925.659546707673 -0.000000000075 -925.659546707667 0.000000000006 -925.659546708 18 9.217749030902e+02 -5.826354455820e+03 2.143285034365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32424930e-01 -7.52431873e-01 -3.50757652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 0.003343751 -0.016240580 0.022321566 -0.026697623 0.003035392 0.000996374 0.005948131 -0.001690091 -0.004447937 0.003339007 -0.002379068 0.004149457 -0.000235664 -0.002561525 -0.000508700 -0.003398773 0.000344561 -0.002958493 0.005056905 -0.000928184 0.001584233 0.001017970 0.004419877 -0.003178608 -0.006594742 -0.006887763 -0.004055654 -0.001379962 0.005939880 -0.003446264 -0.001299267 0.002956561 -0.011104889 0.001100176 -0.003359071 0.002232191 0.003602633 -0.003289291 0.006571550 0.004444180 -0.001415491 -0.001480559 0.000877503 -0.012489181 0.002310904 -0.002496950 -0.004740177 0.000702916 -0.025637284 -0.031825445 0.006725765 0.002787862 0.007424540 -0.001439292 0.005307250 0.008640906 -0.002039447 0.001496528 0.000636569 -0.000588692 -0.000402508 0.002012723 0.000085481 0.012935829 0.017699193 -0.003489149 -0.000824676 0.004936457 -0.002824755 -0.001341694 -0.000217872 -0.005288105 0.001213859 0.001175801 0.005796785 -0.001552652 0.000135708 -0.001172648 0.001241735 -0.001294788 0.000115401 0.000299382 0.000759980 0.000025590 -0.000933063 -0.001763777 -0.000855502 -0.001616515 -0.001625757 0.000857765 0.003134620 -0.000219517 0.000174499 0.001951532 0.000376468 0.002068715 0.000270144 0.001500341 -0.001097673 0.000698568 -0.001305393 0.001551755 0.000109707 0.002100505 -0.001158445 0.002605313 0.006232667 0.001168954 -0.006806731 0.001590220 0.002520799 -0.000891475 -0.001256217 -0.000539001 0.001721221 -0.000413931 -0.000624529 -0.001011562 0.001111948 0.000713825 0.010363143 -0.000612171 -0.005679944 -0.000730149 0.001223846 -0.000617926 -0.005231425 -0.008046264 0.001604102 -0.003485328 0.003373352 -0.000568775 0.018298593 0.028007218 -0.005390168 -0.000597497 -0.001073161 0.000276528 0.031825445 0.006769542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.672512663703 -925.672547898290 -0.000035234588 -925.672546889658 0.000001008632 -925.672548203430 -0.000001313772 -925.672548216116 -0.000000012685 -925.672548234937 -0.000000018821 -925.672548235604 -0.000000000667 -925.672548235676 -0.000000000072 -925.672548235686 -0.000000000010 -925.672548236 9 9.208310846656e+02 -5.788657596468e+03 2.124947741160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 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 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 -18.786239 -18.761659 -9.976768 -9.959287 -9.913613 -9.910048 -9.909180 -9.908258 -9.900053 -9.899443 -9.898691 -9.898424 -9.896451 -9.896344 -9.894369 -9.893566 -9.890778 -9.889923 -9.888753 -9.887811 -9.887234 -9.868864 -0.962708 -0.930871 -0.786956 -0.771543 -0.734137 -0.711148 -0.694345 -0.685331 -0.669827 -0.655997 -0.642077 -0.619185 -0.592601 -0.569550 -0.558602 -0.546605 -0.528424 -0.523548 -0.505247 -0.480805 -0.472843 -0.460475 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22.716312 22.733417 22.737334 22.769190 22.773358 22.777874 22.812219 41.525378 41.566092 29.117044 29.117410 15.959426 15.956820 15.948347 15.958183 15.954546 15.956128 15.953951 15.956487 15.956796 15.953283 15.954202 15.956563 15.954260 15.957126 15.956826 15.957364 15.956956 15.957108 15.956425 15.955668 2.582281 2.467769 1.380867 1.477235 1.494284 1.411447 1.629130 1.506887 1.591876 1.603530 1.518456 1.643397 1.450089 1.479346 1.435557 1.421447 1.449157 1.349505 1.552365 1.507318 1.348384 1.293611 1.355047 1.221709 1.169934 1.148693 1.140818 1.188951 1.125791 1.095407 1.253395 1.218029 1.218940 1.189722 1.267733 1.335906 1.241725 1.367729 1.554295 1.241237 1.474513 1.243689 1.324238 1.620489 1.483874 1.483897 1.289999 1.461609 1.379163 1.380389 1.393855 1.453081 1.448964 1.405978 1.404414 2.100087 1.183020 1.604362 1.362699 1.622256 1.590977 1.419048 1.448530 1.268353 1.116176 1.169131 1.214382 1.288826 1.350707 1.413662 1.560464 1.213253 1.161925 1.166695 1.296500 1.330901 1.050146 1.162829 1.394988 1.414262 1.319953 1.447155 1.138639 1.241361 1.353749 1.216713 1.646136 1.393718 1.411941 1.435967 1.346912 1.376657 1.415451 1.512540 1.356912 1.315119 1.415078 1.578812 1.407534 1.335958 1.385218 1.397846 1.639096 1.584789 1.537370 1.516929 1.405339 1.373503 1.417865 1.372203 1.690124 1.452321 1.407097 1.785200 1.805151 1.669749 1.618736 1.766477 1.741474 1.590633 1.712462 1.700249 1.858169 1.836930 1.878453 2.236746 1.890112 2.131426 2.070891 2.301412 1.822942 1.903442 1.863974 2.068539 2.051402 2.234448 1.921157 2.387492 1.947859 2.106041 1.968474 2.214662 2.133947 2.125265 1.895946 1.962519 2.086978 1.979963 2.270466 1.840459 1.952736 1.933559 2.008317 1.975466 2.053083 2.031185 2.395826 2.213132 2.711676 2.169754 2.170727 2.598475 2.091732 2.274981 2.374628 2.340878 2.246444 2.338671 2.262976 2.251299 2.287609 2.464435 3.039336 2.542981 2.494614 2.612592 2.697818 2.961597 2.839558 2.835504 2.952451 3.059028 2.754381 2.747899 2.990476 2.844597 3.020924 2.943155 2.892567 2.830768 2.929744 2.929713 2.904670 2.868457 2.873233 2.895085 2.766492 2.772949 2.807750 2.677729 2.892938 2.746727 2.778054 2.929026 2.737119 2.937955 2.737251 2.882454 2.832196 2.873651 2.914081 3.030472 2.927691 2.938827 3.121458 3.154838 2.925801 3.037311 2.982630 3.036484 3.299273 3.249471 5.005472 5.158096 57.407721 57.387474 57.410619 57.405600 57.410554 57.409181 57.410079 57.402081 57.409005 57.400145 57.398414 57.386829 57.390951 57.389271 57.395091 57.390807 57.403022 57.424156 57.403684 57.384961 105.845559 105.844576 9.208310846656D+02 PT6606S 2017-10-19T17:23:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 -0.454907 -0.433138 0.304937 -0.198121 -0.083802 0.089564 -0.171355 -0.517407 -0.533336 -0.488937 -0.524726 -0.514048 -0.808994 0.251842 -0.590832 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0.99038 0.99969 1.01679 1.02690 1.04813 1.05869 1.07665 1.07850 1.08699 1.10754 1.11217 1.12824 1.15121 1.15588 1.16880 1.18315 1.20384 1.21494 1.23500 1.24176 1.24811 1.26099 1.28214 1.29730 1.30674 1.31924 1.34222 1.36166 1.37236 1.45125 1.46270 1.50161 1.52759 1.59873 1.62276 1.73406 1.79316 22.33026 22.42212 22.52968 22.55889 22.58620 22.60205 22.61441 22.63933 22.64999 22.67524 22.68904 22.70319 22.70840 22.71631 22.73342 22.73733 22.76919 22.77336 22.77787 22.81222 41.52538 41.56609 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 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 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0.00695 -0.00625 0.00077 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85937 0.94518 0.93794 1.05446 1.16070 1.21180 0.27846 0.42447 0.45295 1.13231 0.85944 0.94846 0.89979 1.01037 1.13696 1.30540 0.27516 0.34899 0.52153 1.17440 0.81382 0.72080 0.56125 0.82465 0.86782 0.86741 -0.03210 -0.04962 -0.04705 1.17433 0.81392 0.71534 0.64952 0.86997 0.88132 0.86269 0.01836 0.15163 0.06235 1.17430 0.81399 0.71653 0.61411 0.86634 0.86108 0.89552 0.01371 0.00511 0.13903 1.17450 0.81372 0.74234 0.55826 0.87338 0.78052 0.85640 0.10818 -0.02535 0.03152 1.17429 0.81392 0.71724 0.61729 0.85928 0.87145 0.89795 0.00642 0.07845 0.12957 1.17428 0.81408 0.71746 0.68305 0.86889 0.88451 0.90828 0.09735 0.15668 0.20127 1.17428 0.81418 0.72109 0.63370 0.86283 0.91485 0.88165 0.13774 0.19656 0.13852 1.17429 0.81412 0.71969 0.65678 0.86094 0.88557 0.91160 0.08659 0.14365 0.22917 1.17432 0.81410 0.72464 0.63783 0.88320 0.90232 0.86598 0.15313 0.26153 0.13851 1.17427 0.81417 0.71876 0.66748 0.86508 0.89085 0.90900 0.07233 0.17011 0.21189 1.17421 0.81424 0.72136 0.72424 0.92314 0.93414 0.86109 0.22248 0.26865 0.15460 1.17435 0.81377 0.74486 0.48207 0.89798 0.90370 0.78993 -0.07059 -0.17277 0.17663 1.17425 0.81413 0.72017 0.67309 0.88481 0.87884 0.91348 0.14872 0.16440 0.21220 1.17440 0.81380 0.75200 0.44195 0.91199 0.89809 0.76660 -0.17206 -0.09102 0.18478 1.17455 0.81370 0.76675 0.22061 0.86222 0.89458 0.78850 0.07562 0.00256 0.16953 1.17437 0.81400 0.75015 0.55379 0.92269 0.92786 0.76827 0.04166 0.14541 0.25407 1.17428 0.81403 0.73834 0.57166 0.92142 0.90179 0.82534 0.17780 0.16917 0.28914 1.17432 0.81409 0.74583 0.55971 0.92173 0.91428 0.79849 0.08742 0.14399 0.25044 1.17447 0.81399 0.77406 0.32302 0.75301 0.95903 0.81558 -0.01384 -0.07260 0.18273 1.17452 0.81402 0.74365 0.56352 0.86034 0.89950 0.79694 0.21826 0.21356 0.26102 0.51679 0.22749 0.51592 0.26316 0.51347 0.28514 0.51653 0.27145 0.51383 0.26460 0.51688 0.26082 0.51703 0.26342 0.51365 0.26625 0.51735 0.28509 0.51368 0.26646 0.51410 0.24405 0.51471 0.27353 0.51502 0.26654 0.51033 0.26791 0.51282 0.27743 0.50855 0.23812 0.51127 0.26681 0.51385 0.26462 0.48764 0.17330 0.51848 0.25946 0.51440 0.26266 0.51205 0.23960 0.49938 0.21431 0.48585 0.16344 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 O O 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 -0.457711 -0.438422 0.298621 -0.199440 -0.099717 0.086521 -0.165851 -0.505855 -0.475413 -0.482400 -0.555559 -0.493931 -0.798155 0.260067 -0.584087 0.319477 0.231395 -0.352246 -0.582975 -0.410290 0.290549 -0.545317 0.255723 0.220918 0.201391 0.212014 0.221569 0.222299 0.219546 0.220094 0.197569 0.219856 0.241849 0.211765 0.218439 0.221755 0.209750 0.253336 0.221916 0.221529 0.339065 0.222056 0.222939 0.248349 0.286305 0.350709 0.00000 4.51855179e-01 -6.57885342e-01 -3.43255259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1485 -1.6722 -0.8725 2.2083 -124.7903 -124.3544 -134.6148 13.9684 -8.5749 -0.7257 3.1295 3.5655 -6.6950 13.9684 -8.5749 -0.7257 41.1585 20.1627 -0.9636 7.0323 -67.8255 1.4858 -3.9029 -0.3457 -4.8552 14.1754 -7959.8569 -1438.8317 -670.4717 629.0890 -236.5196 23.8014 -14.3615 -11.2650 -1.4424 -1522.2715 -1681.7737 -368.9737 -16.7254 -0.3119 -7.5019 0 -925.6725482 6.456E-9 2.507E-5 2.3267401,2.6508255,-4.9775657,10.3851582,-6.3752161,-0.5395437 C01 [X(C20H24O2)] 0.4518552 -0.6578853 -0.3432553 @ 0.000033464 -0.000009375 0.000039189 -0.000054853 0.000000736 -0.000002285 0.000073167 -0.000045077 0.000004369 -0.000098676 -0.000026981 0.000005988 0.000079195 0.000028518 -0.000009961 -0.000024401 0.000094166 0.000027337 0.000028632 -0.000014662 -0.000008246 0.000014771 0.000009331 -0.000016650 0.000004079 0.000008866 0.000029303 -0.000021114 0.000024518 0.000030276 0.000090363 -0.000075071 -0.000042047 0.000000102 -0.000033813 -0.000006587 -0.000010914 -0.000003970 -0.000000956 -0.000000135 -0.000000057 -0.000001412 -0.000046455 -0.000002827 0.000005948 0.000004471 0.000003647 -0.000017529 -0.000018278 -0.000018797 0.000004016 0.000012737 0.000007156 -0.000004528 -0.000034890 -0.000027831 -0.000001387 -0.000046497 0.000019827 -0.000004312 0.000073194 0.000024414 -0.000020324 -0.000000916 -0.000005770 -0.000004349 0.000004861 0.000007678 0.000015599 -0.000006556 -0.000002652 0.000005219 0.000013252 0.000002352 -0.000000408 -0.000004732 0.000002184 0.000010370 -0.000005865 0.000002730 0.000005579 -0.000018965 0.000020231 -0.000021773 -0.000005480 0.000002880 0.000006978 0.000017767 0.000001904 -0.000018432 -0.000007145 -0.000006506 -0.000014076 -0.000009124 0.000025484 0.000003851 -0.000028514 -0.000006646 -0.000003155 -0.000009648 -0.000003881 -0.000007354 0.000002576 0.000003650 0.000005364 0.000000141 0.000002102 -0.000006730 0.000012290 -0.000014129 0.000003181 -0.000002171 -0.000006202 0.000010599 0.000022182 0.000004558 -0.000004797 -0.000000453 0.000006319 0.000005899 -0.000048354 -0.000015717 0.000010137 0.000007378 0.000000491 -0.000000939 0.000002791 0.000015909 -0.000007576 0.000008877 -0.000002559 -0.000007339 0.000006037 -0.000003618 0.000012846 -0.000008194 0.000006489 -0.000008896 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000191860 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13076.inp" -scrdir="/scratch/" chk=000191860-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 000191860 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 16 16 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 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 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 (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| 0.000103 0.000026 0.016280 0.004582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.470709e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.2062579869 268 624 268 80 80 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.886153 0.000000 2.440447 8.713159 0.000000 2.882416 8.084523 1.566530 0.000000 4.368003 6.574478 2.599106 1.547989 0.000000 1.492922 10.113499 1.574496 2.420784 3.846320 0.000000 5.258722 5.797056 3.048267 2.579025 1.552569 4.335055 0.000000 3.827263 8.078864 1.559186 2.562287 2.971660 2.567349 2.555585 0.000000 3.136348 8.714909 2.488350 1.563321 2.639013 2.486669 3.247729 3.133512 0.000000 5.027929 6.581179 2.591272 2.987668 2.530846 3.942205 1.552540 1.547141 3.798772 0.000000 2.487494 9.946670 2.475999 2.498412 3.854319 1.561519 4.244916 3.082415 1.560225 4.271575 0.000000 5.297519 6.286042 3.979484 2.576976 1.543771 4.975866 2.541238 4.420413 3.143743 3.903542 4.642997 0.000000 2.791141 9.042838 1.543612 2.599964 3.274764 2.580509 3.881254 2.547530 3.867942 3.207319 3.857643 4.663748 0.000000 6.707488 4.261216 4.507057 3.940998 2.557510 5.858405 1.537160 3.949756 4.616307 2.596072 5.740405 2.914121 5.097324 0.000000 6.657966 5.006836 5.116262 3.913185 2.525454 6.315632 3.038552 5.333921 4.630814 4.409356 6.098117 1.541900 5.553923 2.581903 0.000000 7.267338 3.769083 5.316312 4.424822 2.899680 6.648069 2.586659 5.089779 5.130130 3.843960 6.468214 2.557166 5.788049 1.425548 1.527343 0.000000 2.418619 10.998620 2.570642 3.787715 5.076163 1.473305 5.273985 2.977545 3.788723 4.512425 2.537752 6.325323 3.221658 6.781046 7.592648 7.744226 0.000000 7.758884 3.694801 5.416049 5.132446 3.873721 6.756688 2.568949 4.508428 5.726118 3.036894 6.673308 4.325284 5.959731 1.421533 3.861922 2.439000 7.465218 0.000000 8.673471 2.478251 6.688483 5.840767 4.309323 8.048629 3.880991 6.357808 6.515927 4.993452 7.858871 3.847507 7.073254 2.459576 2.529098 1.417638 9.105467 2.794788 0.000000 9.088149 2.406518 6.769064 6.396738 5.024164 8.137565 3.879103 5.904183 6.996952 4.408246 8.028095 5.203164 7.215319 2.479677 4.371677 2.845311 8.866805 1.406675 2.443281 0.000000 9.490783 1.409346 7.315176 6.690420 5.193382 8.705548 4.389229 6.703481 7.332544 5.225513 8.548130 5.003481 7.699979 2.852808 3.840700 2.461798 9.604756 2.427074 1.410561 1.411909 0.000000 3.479468 11.861314 3.675513 4.987931 6.204410 2.705813 6.246990 3.786067 4.957712 5.298387 3.622198 7.503440 4.114971 7.714372 8.726138 8.771114 1.232956 8.249265 10.096624 9.643078 10.488433 0.000000 2.573794 8.676742 2.164239 1.108057 2.160243 2.732676 3.509351 3.489746 2.169848 3.932430 2.987572 2.819527 2.686303 4.713231 4.140437 4.947781 4.160079 5.987884 6.331012 7.176084 7.316937 5.375496 0.000000 4.576924 6.531646 2.831610 2.152906 1.113510 4.246922 2.157473 3.313437 3.553455 2.729579 4.603495 2.150050 2.938545 2.820046 2.646869 3.020712 5.401104 4.055413 4.315885 5.101746 5.200978 6.484502 2.410455 0.000000 5.371009 6.185728 3.345534 2.790979 2.168919 4.311606 1.114713 2.739493 2.872651 2.155230 3.851002 2.821697 4.502617 2.145185 3.535388 3.133212 5.219157 2.962361 4.358556 4.245672 4.810325 6.174364 3.818478 3.070104 0.000000 4.099489 8.322062 2.202321 2.878886 3.390838 2.667611 2.808967 1.108394 2.861633 2.162691 2.656230 4.634879 3.497315 4.213452 5.653707 5.385941 2.996004 4.707228 6.643799 6.107511 6.952680 3.753793 3.898124 4.012610 2.530169 0.000000 4.150279 8.722541 2.187391 3.517488 3.975383 2.921238 3.515825 1.106681 4.102570 2.188158 3.735528 5.469881 2.690102 4.772228 6.307464 5.974742 2.799370 5.120641 7.171813 6.477520 7.390290 3.291130 4.314064 4.130483 3.752301 1.774048 0.000000 4.164338 8.094209 3.077767 2.219074 2.728903 3.274780 2.862520 3.200996 1.105353 3.601127 2.199876 3.090806 4.533544 4.111803 4.438972 4.708869 4.384364 5.106461 6.026130 6.344955 6.735605 5.458630 3.049218 3.795559 2.157178 2.686294 4.229067 0.000000 3.444505 9.135403 3.381017 2.209781 3.163475 3.218829 4.026357 4.208653 1.103369 4.783610 2.218437 3.188885 4.587954 5.235156 4.722915 5.489181 4.570587 6.446475 6.835632 7.628094 7.792349 5.746479 2.344971 4.038883 3.656312 3.961215 5.170068 1.773994 0.000000 5.267549 6.507808 2.894274 3.390111 2.800100 4.392323 2.183319 2.203229 4.519454 1.108013 5.002715 4.195462 2.940851 2.851277 4.480856 3.927015 4.934057 3.249823 4.979414 4.471206 5.206835 5.680377 4.122265 2.533893 3.077161 3.094620 2.531081 4.491176 5.434391 0.000000 5.930280 6.414095 3.527335 3.997167 3.504397 4.709356 2.203369 2.164433 4.576044 1.106057 4.930365 4.732456 4.161125 2.839733 5.086386 4.238218 5.049055 2.749245 5.193436 4.076700 5.135454 5.658924 4.993718 3.751738 2.510075 2.449549 2.490143 4.182869 5.592830 1.773344 0.000000 2.578584 10.889440 3.403011 3.303568 4.721140 2.197215 5.262487 4.161423 2.233210 5.367329 1.104900 5.311565 4.623089 6.726935 6.826889 7.347253 2.990568 7.711035 8.737426 9.044362 9.499459 3.952886 3.507057 5.455660 4.831620 3.728720 4.737709 2.931738 2.395088 6.066025 6.033886 0.000000 3.413628 9.961256 2.988997 3.221700 4.351021 2.203520 4.354866 3.038029 2.217457 4.246972 1.104280 5.188038 4.442025 5.817432 6.559174 6.707993 2.644321 6.558688 8.045830 7.920950 8.581331 3.487743 3.924944 5.168079 3.777779 2.270002 3.587516 2.346616 2.986542 5.121114 4.672870 1.774861 0.000000 5.055943 7.165217 4.232130 2.737420 2.190239 5.047707 3.506298 5.006362 3.299385 4.714180 4.760061 1.107808 4.774842 3.977576 2.182205 3.500025 6.481732 5.396988 4.690125 6.242754 5.940899 7.700078 2.535913 2.557307 3.784536 5.265170 6.023055 3.542856 3.039723 4.914666 5.640047 5.247422 5.489909 0.000000 5.582993 6.451605 4.338730 2.914924 2.182960 5.118921 2.747101 4.619234 2.906821 4.203585 4.451339 1.108544 5.305294 3.153359 2.185867 2.923024 6.440541 4.452148 4.126852 5.329851 5.190466 7.602236 3.329572 3.073869 2.573557 4.566073 5.718891 2.560676 2.862791 4.738086 4.887319 5.061630 4.861943 1.782844 0.000000 3.127021 9.749326 2.192190 3.553479 4.273979 2.838711 4.643316 2.812369 4.633052 3.660017 4.295068 5.717120 1.106008 5.857253 6.580346 6.681966 2.938803 6.542784 7.926897 7.809438 8.425996 3.544368 3.702439 3.955935 5.209785 3.740935 2.500045 5.265052 5.421133 3.359629 4.427143 5.023036 4.729340 5.869782 6.304910 0.000000 3.821073 8.207022 2.197440 2.919071 3.036962 3.547223 3.540159 2.784234 4.369143 2.874747 4.649302 4.426644 1.104485 4.502817 5.032474 5.140585 4.207262 5.309541 6.329063 6.469717 6.910428 5.050079 3.069366 2.401517 4.381468 3.847288 2.968612 4.876346 5.089854 2.276227 3.827679 5.499879 5.170249 4.647184 5.201024 1.784665 0.000000 2.422474 9.644671 2.192135 2.818924 3.642729 2.823924 4.585807 3.513862 4.066952 4.171190 4.089607 4.806007 1.101769 5.766133 5.755003 6.248244 3.615035 6.768005 7.541951 7.978566 8.315025 4.548523 2.450489 3.244183 5.189164 4.354440 3.731209 4.912544 4.554670 3.894149 5.182627 4.645636 4.875725 4.659658 5.509807 1.784949 1.792642 0.000000 6.727608 5.299758 5.286484 4.190973 2.863245 6.559199 3.604278 5.662232 5.176373 4.743294 6.571720 2.170293 5.414895 3.181230 1.110638 2.158454 7.831789 4.397120 2.927556 4.835639 4.228299 8.960053 4.206641 2.542584 4.315714 6.162912 6.547212 5.178015 5.256854 4.561207 5.507807 7.285924 7.138471 2.429969 3.083397 6.444945 4.781550 5.501748 0.000000 7.448260 5.043449 6.072727 4.752897 3.490725 7.159367 3.969632 6.312656 5.244236 5.420303 6.776978 2.191936 6.581677 3.398248 1.107504 2.166069 8.482327 4.548208 2.691640 4.836515 4.068235 9.638460 4.908129 3.711100 4.267789 6.525197 7.322084 4.983815 5.153228 5.560080 6.032364 7.410810 7.234131 2.581386 2.471770 7.627660 6.107648 6.713205 1.772693 0.000000 0.991480 11.795071 3.311010 3.744879 5.269963 2.030190 6.112816 4.561764 3.683427 5.868020 2.743639 6.118708 3.704506 7.590177 7.532409 8.165310 2.538250 8.621301 9.578464 9.967998 10.394440 3.397053 3.443843 5.545728 6.112571 4.680393 4.799089 4.690039 3.868225 6.171546 6.705471 2.463605 3.582492 5.832815 6.301958 3.870453 4.766512 3.322108 7.641470 8.271227 0.000000 7.674911 4.555402 5.271692 5.269984 4.246429 6.533881 2.765643 4.109124 5.785041 2.729139 6.502532 4.964393 5.861622 2.180336 4.755639 3.435545 7.044468 1.095248 3.889865 2.150409 3.410068 7.702410 6.222216 4.475581 3.020152 4.237906 4.559163 5.146082 6.634509 3.062660 2.072029 7.574925 6.242972 6.030792 5.029920 6.285038 5.295204 6.784848 5.286113 5.504456 8.492475 0.000000 9.239710 2.737426 7.419500 6.435288 4.922124 8.748592 4.759382 7.251767 7.104537 5.949020 8.529269 4.184326 7.747085 3.450697 2.702625 2.175254 9.891364 3.894712 1.099952 3.440317 2.179435 10.932279 6.781192 4.874177 5.221161 7.551916 8.100967 6.674785 7.277328 5.889607 6.236026 9.336840 8.802575 4.840223 4.489702 8.660213 7.001215 8.093865 2.934157 2.491140 10.139934 4.989776 0.000000 9.926560 2.606884 7.551852 7.317114 6.007953 8.898088 4.758396 6.539235 7.879039 5.064215 8.809533 6.269516 7.979315 3.474990 5.465144 3.939063 9.503653 2.189957 3.430032 1.093829 2.168733 10.184645 8.142489 6.075401 5.055994 6.704385 6.989586 7.184219 8.566045 5.116036 4.530835 9.847233 8.604341 7.320210 6.354298 8.471933 7.227928 8.808778 5.906794 5.903916 10.790765 2.497001 4.337320 0.000000 4.478938 12.655648 4.687256 6.042472 7.211747 3.780053 7.154826 4.638946 5.996786 6.097784 4.629141 8.539846 5.008416 8.583149 9.729621 9.699614 2.307198 9.007093 10.994163 10.383850 11.304707 1.074276 6.439302 7.462190 7.072082 4.579952 3.981946 6.439617 6.788560 6.445950 6.331439 4.894994 4.375994 8.763462 8.628230 4.292066 5.892379 5.457885 9.959470 10.656468 4.301585 8.373820 11.863800 10.849090 0.000000 11.184290 0.989311 9.120869 8.364378 6.830433 10.515527 6.248465 8.630400 9.007452 7.161524 10.324739 6.350910 9.417259 4.726298 4.954213 3.948125 11.491623 4.410015 2.538905 3.244556 1.986524 12.413585 8.857540 6.754380 6.655735 8.895852 9.332411 8.432596 9.322969 7.059158 7.114303 11.220242 10.420997 7.128218 6.546323 10.191501 8.575481 9.925659 5.169353 4.818420 12.097810 5.357720 2.373871 3.577444 13.251269 0.000000 C20H24O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,13,17,15,20,12,18,10,9,8,11,19,16,21,14,7,5,4,3,6,2,1/CRV:1.2,3.2,5.3,7.3,12.3,13.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3CC3C2C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s7s8;s6s9;s5;s3;s7;s12;s14s15;s6;s14;s16;s18;s2s19s20;s17;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s18;s19;s20;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7680490 0.1414135 0.1299590 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= 16290 NPrTT= 82344 LenC2= 14404 LenP2D= 46247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.37D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 258 258 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -925.246317105334 -925.362017054966 -0.115699949631 -925.644214052720 -0.282196997754 -925.660231629508 -0.016017576789 -925.670335411125 -0.010103781617 -925.672176836668 -0.001841425543 -925.672394040760 -0.000217204092 -925.672414393423 -0.000020352663 -925.672417969306 -0.000003575883 -925.672542963978 -0.000124994672 -925.672543605244 -0.000000641267 -925.672543396468 0.000000208776 -925.672543756058 -0.000000359590 -925.672543763891 -0.000000007833 -925.672543764644 -0.000000000754 -925.672543764935 -0.000000000291 -925.672543764947 -0.000000000012 -925.672543765005 -0.000000000058 -925.672543765 18 9.208311122289e+02 -5.788657697415e+03 2.124947783434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420977. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.69D+02 1.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.21D+02 2.55D+00. 138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.92D-01 1.00D-01. 138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.55D-04 2.11D-03. 75 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.24D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.46D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.19D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.118 12.921 208.311 6.223 7.266 143.081 435.620 28.335 407.573 13.598 30.857 253.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5657.700S 2017-10-19T17:47:33.000+02:00 -18.78624 -18.76166 -9.97677 -9.95929 -9.91361 -9.91005 -9.90918 -9.90826 -9.90005 -9.89944 -9.89869 -9.89842 -9.89645 -9.89634 -9.89437 -9.89357 -9.89078 -9.88992 -9.88875 -9.88781 -9.88723 -9.86886 -0.96271 -0.93087 -0.78696 -0.77154 -0.73414 -0.71115 -0.69434 -0.68533 -0.66983 -0.65600 -0.64208 -0.61919 -0.59260 -0.56955 -0.55860 -0.54661 -0.52842 -0.52355 -0.50525 -0.48080 -0.47284 -0.46047 -0.45492 -0.43831 -0.42493 -0.42119 -0.40828 -0.39990 -0.39430 -0.37871 -0.37582 -0.37146 -0.36150 -0.35699 -0.34807 -0.34567 -0.33810 -0.33158 -0.32649 -0.32303 -0.31796 -0.31213 -0.30991 -0.29997 -0.29527 -0.29162 -0.28453 -0.27958 -0.27258 -0.26851 -0.26228 -0.25390 -0.24725 -0.24251 -0.23516 -0.21954 -0.21349 -0.18446 -0.03298 -0.01694 -0.01382 0.00126 0.03620 0.04981 0.07558 0.08234 0.08661 0.09219 0.09478 0.09603 0.10432 0.10699 0.11146 0.12123 0.12700 0.13076 0.13313 0.13427 0.14088 0.14788 0.15136 0.15418 0.16343 0.16427 0.17107 0.17589 0.17748 0.18349 0.18497 0.18976 0.19516 0.19604 0.20200 0.21055 0.21461 0.21911 0.22212 0.22400 0.22790 0.23198 0.24453 0.24947 0.25533 0.26044 0.26579 0.26905 0.27279 0.28438 0.29197 0.29718 0.30216 0.30514 0.31575 0.31969 0.32439 0.33197 0.33543 0.33977 0.34893 0.35479 0.36020 0.36721 0.37045 0.37319 0.38004 0.38295 0.38867 0.39015 0.40237 0.40629 0.41084 0.41330 0.42537 0.43138 0.43518 0.43956 0.45067 0.45079 0.46249 0.46864 0.47278 0.48594 0.48965 0.50705 0.51457 0.51971 0.52276 0.53353 0.53818 0.54797 0.55799 0.55983 0.56574 0.57935 0.59510 0.60778 0.61876 0.63040 0.63598 0.64733 0.65102 0.66110 0.66997 0.67815 0.71141 0.71789 0.73140 0.73686 0.76789 0.79079 0.80323 0.81991 0.83709 0.85408 0.86847 0.87449 0.88095 0.89693 0.91360 0.91887 0.93509 0.94351 0.95262 0.95859 0.96591 0.97145 0.98908 0.99039 0.99969 1.01679 1.02690 1.04813 1.05869 1.07665 1.07850 1.08698 1.10754 1.11218 1.12824 1.15121 1.15588 1.16880 1.18315 1.20385 1.21494 1.23500 1.24176 1.24811 1.26099 1.28214 1.29730 1.30674 1.31924 1.34222 1.36166 1.37236 1.45125 1.46270 1.50161 1.52759 1.59873 1.62276 1.73406 1.79316 22.33026 22.42212 22.52968 22.55889 22.58621 22.60205 22.61441 22.63933 22.64999 22.67524 22.68904 22.70319 22.70840 22.71631 22.73342 22.73733 22.76919 22.77336 22.77787 22.81222 41.52538 41.56609 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 O O 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 -0.457714 -0.438422 0.298613 -0.199402 -0.099760 0.086507 -0.165839 -0.505848 -0.475417 -0.482395 -0.555551 -0.493941 -0.798151 0.260043 -0.584094 0.319506 0.231407 -0.352236 -0.582981 -0.410288 0.290549 -0.545321 0.255721 0.220923 0.201390 0.212010 0.221571 0.222298 0.219544 0.220091 0.197569 0.219856 0.241847 0.211771 0.218444 0.221754 0.209748 0.253336 0.221915 0.221529 0.339065 0.222055 0.222939 0.248349 0.286305 0.350709 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 O O C C C C C C C C C C C C C C C C C C C C -0.118649 -0.087713 0.298613 0.056318 0.121164 0.086507 0.035551 -0.072267 -0.033576 -0.064736 -0.093848 -0.063726 -0.113313 0.260043 -0.140650 0.319506 0.231407 -0.130181 -0.360041 -0.161940 0.290549 -0.259016 0.00000 -4.52909580e-01 6.55418240e-01 -3.46604695e-01 2.87118473e+02 1.29210717e+01 2.08310636e+02 6.22320712e+00 7.26608976e+00 1.43080533e+02 -13.6393 -0.0007 -0.0006 -0.0005 0.4743 7.1776 32.2799 56.3255 69.3927 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2933 56.2413 69.3842 92.5336 103.5449 147.5838 152.0609 166.6372 174.8648 183.8285 213.0800 218.0936 246.7376 251.1653 260.7256 282.7700 319.6809 339.9539 353.7002 367.1245 372.3591 389.9389 397.1056 416.0338 440.2870 444.4972 459.4998 480.7565 492.4078 528.3609 553.0309 560.6927 579.3284 598.9831 620.3564 628.0176 634.4499 656.5878 699.8950 711.7683 727.6673 764.4898 789.4424 809.1334 825.5624 835.1034 844.7714 853.6050 864.4327 901.8606 918.8456 933.4885 950.1239 955.6665 969.3976 990.4022 1003.7069 1011.8391 1015.2999 1034.2149 1055.2448 1061.8632 1082.2657 1089.3466 1110.8528 1127.9937 1130.7483 1135.0191 1145.1027 1153.8611 1175.1202 1177.5045 1190.7183 1205.0630 1215.3374 1217.0796 1238.0147 1248.4508 1256.7589 1265.5170 1271.2480 1281.8922 1287.1675 1293.3506 1297.2410 1311.3472 1326.5668 1327.2913 1336.4319 1340.5455 1350.0504 1354.3856 1366.2547 1383.2054 1386.8803 1427.5930 1454.2025 1459.5445 1459.7197 1467.1560 1468.9961 1473.1495 1480.0587 1484.6662 1500.4318 1601.6151 1619.7753 2126.4033 2910.4252 2937.9787 2953.8618 2971.8044 2977.0413 2982.7925 2987.3442 2990.7314 3001.6484 3013.4747 3016.2001 3032.8442 3033.8797 3044.2971 3052.9921 3072.2479 3076.8602 3090.2861 3103.2643 3138.5509 3170.2820 3428.3707 3555.2596 3579.8773 4.3893 4.0411 4.9998 2.8449 3.3361 3.9822 2.4482 2.2232 1.5544 2.9214 2.9013 4.2417 1.5250 2.2060 1.9804 3.1121 3.2938 2.6826 1.1212 3.3315 3.2060 3.8097 3.9188 3.6825 3.6572 2.9444 4.2507 2.9207 3.9885 4.5999 3.4911 3.3863 4.8636 3.7039 3.2597 2.3172 1.5428 1.2446 2.7106 4.3870 3.8923 1.9077 2.0834 2.1314 1.5118 2.1210 1.6969 2.6934 1.9398 2.7925 2.0967 2.4387 1.5090 1.7418 2.1928 2.1472 2.7372 1.9516 2.4146 2.6533 2.2021 2.1514 2.5165 2.0778 2.1183 1.6080 1.5927 1.6720 1.8564 2.3074 1.4654 1.7363 1.3986 1.9226 1.2211 1.7870 1.7048 1.5284 1.6058 1.5734 1.6064 1.4409 1.4262 1.3470 1.3098 1.5290 1.4220 1.5536 1.5963 1.4835 1.4497 1.5691 1.5590 4.5458 1.2271 3.3899 1.1211 1.0751 1.0781 1.0772 1.0928 1.0675 1.0860 1.0645 2.7613 6.6145 6.6457 6.0797 1.0789 1.0823 1.0639 1.0613 1.0601 1.0590 1.0432 1.0820 1.0595 1.0944 1.0632 1.1027 1.0975 1.1022 1.1021 1.0975 1.1034 1.0907 1.0985 1.0873 1.0958 1.1581 1.0662 1.0659 0.0025 0.0075 0.0142 0.0144 0.0211 0.0511 0.0334 0.0364 0.0280 0.0582 0.0776 0.1189 0.0547 0.0820 0.0793 0.1466 0.1983 0.1827 0.0826 0.2646 0.2619 0.3413 0.3641 0.3755 0.4177 0.3428 0.5288 0.3977 0.5698 0.7566 0.6291 0.6272 0.9617 0.7830 0.7391 0.5385 0.3659 0.3161 0.7823 1.3095 1.2143 0.6569 0.7650 0.8222 0.6071 0.8715 0.7135 1.1563 0.8540 1.3382 1.0430 1.2521 0.8026 0.9372 1.2141 1.2409 1.6247 1.1772 1.4665 1.6721 1.4447 1.4293 1.7366 1.4527 1.5401 1.2055 1.1998 1.2691 1.4342 1.8100 1.1922 1.4184 1.1683 1.6450 1.0627 1.5596 1.5395 1.4035 1.4943 1.4847 1.5296 1.3950 1.3922 1.3276 1.2987 1.5492 1.4744 1.6126 1.6798 1.5707 1.5568 1.6958 1.7146 5.1243 1.3906 4.0705 1.3968 1.3494 1.3535 1.3662 1.3895 1.3649 1.4017 1.3824 3.6627 9.9968 10.2731 16.1966 5.3845 5.5041 5.4694 5.5222 5.5354 5.5511 5.4854 5.7018 5.6243 5.8554 5.6986 5.9759 5.9517 6.0183 6.0525 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